diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml index 95c91dc61c..7efbe46b8f 100644 --- a/.github/workflows/check_64_to_32.yml +++ b/.github/workflows/check_64_to_32.yml @@ -19,7 +19,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Checkout code - uses: actions/checkout@v5 + uses: actions/checkout@v7 with: show-progress: fetch-depth: 1 diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index 95d7f3f663..7672814f77 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -22,20 +22,20 @@ jobs: timeout-minutes: 420 steps: - name: Checkout - uses: actions/checkout@v5 + uses: actions/checkout@v7 with: repository: 'nwchemgit/nwchem-dockerfiles' fetch-depth: 5 - name: Setup cache id: setup-cache - uses: actions/cache@v4 + uses: actions/cache@v6 with: path: | ~/cache key: ${{ matrix.folder}}-${{ matrix.fc}}/${{ matrix.archs}}-nwchem-dockeractions-v002 - name: Qemu id: qemu - uses: docker/setup-qemu-action@v3 + uses: docker/setup-qemu-action@v4 with: image: tonistiigi/binfmt:qemu-v8.1.5 - name: Available platforms @@ -43,7 +43,7 @@ jobs: echo ${{ steps.qemu.outputs.platforms }} docker images - name: Set up Docker Buildx - uses: docker/setup-buildx-action@v3 + uses: docker/setup-buildx-action@v4 with: driver-opts: | image=moby/buildkit:v0.18.2 @@ -62,7 +62,7 @@ jobs: run: | echo "cache_hit=N" >> $GITHUB_ENV - name: build_schedule - uses: docker/build-push-action@v6 + uses: docker/build-push-action@v7 with: push: false context: ${{ matrix.folder }} diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index dba7d0f8b0..fcebab611b 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -21,7 +21,7 @@ jobs: matrix: blas: [build_openblas] blas_size: [8] - os: [ubuntu-22.04, macos-latest, ubuntu-24.04-arm] + os: [ubuntu-latest, macos-latest, ubuntu-24.04-arm] experimental: [false] mpi_impl: - openmpi @@ -458,12 +458,12 @@ jobs: fi shell: bash - name: Checkout code - uses: actions/checkout@v5 + uses: actions/checkout@v7 with: show-progress: fetch-depth: 200 - name: Install Python - uses: actions/setup-python@v6 + uses: actions/setup-python@v7 with: python-version: "3.12" - name: Get Instruction @@ -472,14 +472,17 @@ jobs: ./travis/cpuinfo.sh echo "simd=$(./travis/guess_simd.sh)" >> $GITHUB_ENV echo "microarch=$(cat /tmp/microarch_$(id -u).txt)" >> $GITHUB_ENV + if [[ ! -z $USE_OPENMP ]]; then + echo "openmp=-openmp$USE_OPENMP" >> $GITHUB_ENV + fi shell: bash - name: Setup cache id: setup-cache - uses: actions/cache@v4 + uses: actions/cache@v6 with: path: | ~/cache - key: ${{ matrix.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}-xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}-blas${{ matrix.blas}}-blas_size${{ matrix.blas_size}}-libxc${{matrix.use_libxc}}-tblite${{matrix.use_tblite}}-simd${{ env.simd }}${{ env.microarch}}-nwchemcache-v003 + key: ${{ matrix.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}-xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}-blas${{ matrix.blas}}-blas_size${{ matrix.blas_size}}-libxc${{matrix.use_libxc}}-tblite${{matrix.use_tblite}}-simd${{ env.openmp }}${{ env.simd }}${{ env.microarch}}-nwchemcache-v003 - name: build environment run: | pwd @@ -512,8 +515,10 @@ jobs: id: qa_test if: steps.compile.conclusion == 'success' run: | + if [[ $FC != 'nvfortran' && ${{ env.microarch}} != 'Zen4' ]]; then ./travis/run_qas.sh + fi - name: Check if QA testing has failed - if: ${{ failure() }} && steps.qa_test.outcome == 'failure' + if: ${{ failure() && steps.qa_test.outcome == 'failure' }} run: | ./travis/check_qas.sh diff --git a/.github/workflows/lint_python.yml b/.github/workflows/lint_python.yml index c68058895a..9636b83985 100644 --- a/.github/workflows/lint_python.yml +++ b/.github/workflows/lint_python.yml @@ -11,8 +11,8 @@ jobs: lint_python: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v5 - - uses: actions/setup-python@v6 + - uses: actions/checkout@v7 + - uses: actions/setup-python@v7 with: python-version: '3.12.3' - run: pip install --upgrade pip wheel diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml index 7558058ec5..9915798a63 100644 --- a/.github/workflows/nwchem_releasetar.yaml +++ b/.github/workflows/nwchem_releasetar.yaml @@ -31,7 +31,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Checkout code - uses: actions/checkout@v5 + uses: actions/checkout@v7 with: show-progress: fetch-depth: 200 @@ -73,13 +73,13 @@ jobs: run: | ls -lrt ${{ env.tmpdir_name }}/*tar* - name: Upload artifacts - uses: actions/upload-artifact@v5 + uses: actions/upload-artifact@v7 with: name: nwchem-tarball path: ${{ env.tmpdir_name }}/*tar* - if: github.event.inputs.release_version == 'nightly' name: Nightly - uses: softprops/action-gh-release@v2 + uses: softprops/action-gh-release@v3 with: prerelease: true name: nightly @@ -88,7 +88,7 @@ jobs: fail_on_unmatched_files: true - if: github.event.inputs.release_version != 'nightly' name: Release - uses: softprops/action-gh-release@v2 + uses: softprops/action-gh-release@v3 with: prerelease: true draft: true diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 48b4a13419..3a22df6194 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -92,6 +92,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np dft_siosi3 let "myexit+=$?" +./runtests.mpi.unix procs $np adft_he2+ +let "myexit+=$?" ./runtests.mpi.unix procs $np adft_siosi3 let "myexit+=$?" ./runtests.mpi.unix procs $np dft_cr2 @@ -192,6 +194,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np tddft_ac_co let "myexit+=$?" +./runtests.mpi.unix procs $np h2o_bnl2007_tddft +let "myexit+=$?" ./runtests.mpi.unix procs $np dft_xdm1 let "myexit+=$?" ./runtests.mpi.unix procs $np natom_iorb @@ -342,6 +346,10 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np cho_bp_props let "myexit+=$?" +./runtests.mpi.unix procs $np dft_hyperf_zno +let "myexit+=$?" +./runtests.mpi.unix procs $np dft_hyperf_zno6bq +let "myexit+=$?" ./runtests.mpi.unix procs $np prop_cg_nh3_b3lyp let "myexit+=$?" ./runtests.mpi.unix procs $np localize-ibo-aa @@ -603,13 +611,15 @@ let "myexit+=$?" ./runtests.mpi.unix procs $np bare_ecps let "myexit+=$?" if [[ ! -z "${BUILD_ELPA}" ]]; then -./runtests.mpi.unix procs $np siosi3_elpa +./runtests.mpi.unix procs $np dft_siosi3_elpa let "myexit+=$?" fi ./runtests.mpi.unix procs $np dft_formaldehyde_mom let "myexit+=$?" ./runtests.mpi.unix procs $np dft_boron_imom let "myexit+=$?" +./runtests.mpi.unix procs $np dft_napht_masvp +let "myexit+=$?" #--- if we only want quick tests get out now! if [[ "$what" == "fast" ]]; then echo @@ -761,6 +771,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np rt_tddft_dplot let "myexit+=$?" +./runtests.mpi.unix procs $np metagga_li4h4_1_m05_0 +let "myexit+=$?" if [[ "$what" != "flaky" ]]; then echo echo "the number of failed tests is" $myexit diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index f03d802d90..3a262b1f7a 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -339,6 +339,7 @@ sync runstatus=$? else $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE + sync runstatus=$? fi else diff --git a/QA/tests/bse_ethene/bse_ethene.out b/QA/tests/bse_ethene/bse_ethene.out index a1bd39b437..d9afd86c3a 100644 --- a/QA/tests/bse_ethene/bse_ethene.out +++ b/QA/tests/bse_ethene/bse_ethene.out @@ -1,27 +1,27 @@ - argument 1 = /people/meji656/calculations/bse/QA/ethene.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/bse_ethene/bse_ethene.nw NWChem w/ OpenMP: maximum threads = 1 - - - Northwest Computational Chemistry Package (NWChem) 7.3.0 + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -37,21 +37,21 @@ Job information --------------- - hostname = dc005 - program = /qfs/people/meji656/software/nwchem.bse/bin/LINUX64/nwchem - date = Thu Oct 16 11:04:26 2025 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 16:12:14 2026 - compiled = Thu_Oct_16_11:01:30_2025 - source = /qfs/people/meji656/software/nwchem.bse - nwchem branch = 7.3.0 - nwchem revision = v7.2.0-beta1-1624-g0dc011d0a0 + compiled = Mon_Jan_26_16:08:21_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 ga revision = 5.9.2 - use scalapack = F - input = /people/meji656/calculations/bse/QA/ethene.nw - prefix = ethene. - data base = ./ethene.db + use scalapack = T + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/bse_ethene/bse_ethene.nw + prefix = bse_ethene. + data base = ./bse_ethene.db status = startup - nproc = 7 + nproc = 4 time left = -1s @@ -69,17 +69,17 @@ Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + ethene BSE ---------- @@ -91,15 +91,15 @@ ------ auto-z ------ - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 H 1.0000 0.92327400 1.23828900 0.00000000 @@ -108,13 +108,13 @@ 4 H 1.0000 -0.92327400 -1.23828900 0.00000000 5 C 6.0000 0.00000000 0.66818800 0.00000000 6 C 6.0000 0.00000000 -0.66818800 0.00000000 - + Atomic Mass ----------- - + H 1.007825 C 12.000000 - + Effective nuclear repulsion energy (a.u.) 33.2981002050 @@ -123,26 +123,26 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 2 - + Symmetry unique atoms - + 1 5 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 5 1.08510 @@ -159,9 +159,9 @@ 12 Torsion 1 5 6 3 0.00000 13 Torsion 1 5 6 4 180.00000 14 Torsion 2 5 6 3 180.00000 - 15 Torsion 2 5 6 4 -0.00000 - - + 15 Torsion 2 5 6 4 0.00000 + + XYZ format geometry ------------------- 6 @@ -172,7 +172,7 @@ H -0.92327400 -1.23828900 0.00000000 C 0.00000000 0.66818800 0.00000000 C 0.00000000 -0.66818800 0.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -224,22 +224,22 @@ * aug-cc-pvtz-rifit on all atoms - + NWChem GW Module ---------------- - - + + ethene BSE - - - + + + NWChem DFT Module ----------------- - - + + ethene BSE - - + + Basis "ao basis" -> "ao basis" (spherical) ----- H (Hydrogen) @@ -249,23 +249,23 @@ 1 S 3.38700000E+01 0.006068 1 S 5.09500000E+00 0.045308 1 S 1.15900000E+00 0.202822 - + 2 S 3.25800000E-01 1.000000 - + 3 S 1.02700000E-01 1.000000 - + 4 S 2.52600000E-02 1.000000 - + 5 P 1.40700000E+00 1.000000 - + 6 P 3.88000000E-01 1.000000 - + 7 P 1.02000000E-01 1.000000 - + 8 D 1.05700000E+00 1.000000 - + 9 D 2.47000000E-01 1.000000 - + C (Carbon) ---------- Exponent Coefficients @@ -278,9 +278,9 @@ 1 S 8.99700000E+00 0.434401 1 S 3.31900000E+00 0.346129 1 S 3.64300000E-01 -0.008983 - + 2 S 9.05900000E-01 1.000000 - + 3 S 8.23600000E+03 -0.000113 3 S 1.23500000E+03 -0.000878 3 S 2.80800000E+02 -0.004540 @@ -289,31 +289,31 @@ 3 S 8.99700000E+00 -0.126895 3 S 3.31900000E+00 -0.170352 3 S 3.64300000E-01 0.598684 - + 4 S 1.28500000E-01 1.000000 - + 5 S 4.40200000E-02 1.000000 - + 6 P 1.87100000E+01 0.014031 6 P 4.13300000E+00 0.086866 6 P 1.20000000E+00 0.290216 - + 7 P 3.82700000E-01 1.000000 - + 8 P 1.20900000E-01 1.000000 - + 9 P 3.56900000E-02 1.000000 - + 10 D 1.09700000E+00 1.000000 - + 11 D 3.18000000E-01 1.000000 - + 12 D 1.00000000E-01 1.000000 - + 13 F 7.61000000E-01 1.000000 - + 14 F 2.68000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -336,7 +336,7 @@ Symmetry analysis of basis -------------------------- - + ag 35 au 12 b1g 27 @@ -345,11 +345,11 @@ b2u 35 b3g 18 b3u 27 - + Caching 1-el integrals tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -368,7 +368,7 @@ Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PBE0 Method XC Functional @@ -376,7 +376,7 @@ PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -389,7 +389,7 @@ Grid pruning is: on Number of quadrature shells: 130 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -404,7 +404,7 @@ dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -415,12 +415,12 @@ Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -77.34060632 - + Non-variational initial energy ------------------------------ @@ -429,61 +429,62 @@ 2-e energy = 56.121713 HOMO = -0.345565 LUMO = -0.010066 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - + 1 ag 2 b2u 3 ag 4 b2u 5 b3u 6 ag 7 b1g 8 b1u 9 b3g 10 ag 11 b2u 12 b3u 13 b1g 14 b1u 15 ag 16 b2u 17 b3g 18 ag + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 + Local filesystem for scratch_dir - Time after variat. SCF: 0.6 - Time prior to 1st pass: 0.6 - - Grid_pts file = ./ethene.gridpts.0 + Grid_pts file = ./bse_ethene.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 144750120 + Max. records in memory = 8 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 31.85 31851590 + Heap Space remaining (MW): 65.37 65369174 Stack Space remaining (MW): 65.53 65534900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -78.4948720218 -1.12D+02 2.79D-03 1.96D-01 1.0 - d= 0,ls=0.0,diis 2 -78.5108256483 -1.60D-02 3.67D-04 8.12D-03 1.5 - d= 0,ls=0.0,diis 3 -78.5113261696 -5.01D-04 1.64D-04 4.05D-03 1.9 - d= 0,ls=0.0,diis 4 -78.5118217097 -4.96D-04 3.00D-05 9.87D-05 2.3 - d= 0,ls=0.0,diis 5 -78.5118344037 -1.27D-05 1.02D-05 4.05D-07 2.7 - d= 0,ls=0.0,diis 6 -78.5118344578 -5.41D-08 4.79D-07 1.43D-09 3.1 - d= 0,ls=0.0,diis 7 -78.5118344583 -4.57D-10 7.88D-08 2.30D-11 3.5 + d= 0,ls=0.0,diis 1 -78.4948726907 -1.12D+02 2.79D-03 1.96D-01 2.3 + d= 0,ls=0.0,diis 2 -78.5108262186 -1.60D-02 3.66D-04 8.12D-03 3.7 + d= 0,ls=0.0,diis 3 -78.5113267560 -5.01D-04 1.63D-04 4.05D-03 5.1 + d= 0,ls=0.0,diis 4 -78.5118223105 -4.96D-04 2.98D-05 9.87D-05 6.5 + d= 0,ls=0.0,diis 5 -78.5118350040 -1.27D-05 1.01D-05 4.05D-07 7.9 + d= 0,ls=0.0,diis 6 -78.5118350581 -5.41D-08 4.71D-07 1.43D-09 9.3 + d= 0,ls=0.0,diis 7 -78.5118350585 -4.57D-10 7.80D-08 2.30D-11 10.7 - Total DFT energy = -78.511834458262 - One electron energy = -170.172785981702 - Coulomb energy = 70.545536392539 - Exchange-Corr. energy = -12.182685074135 + Total DFT energy = -78.511835058521 + One electron energy = -170.172783615518 + Coulomb energy = 70.545533738596 + Exchange-Corr. energy = -12.182685386636 Nuclear repulsion energy = 33.298100205037 - Numeric. integr. density = 15.999999625470 - - Total iterative time = 2.9s + Numeric. integr. density = 15.999999982785 + Total iterative time = 9.8s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- ag 3.0 3.0 @@ -494,138 +495,138 @@ b2u 2.0 2.0 b3g 0.0 0.0 b3u 1.0 1.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.022806D+01 Symmetry=ag - MO Center= -2.5D-16, 2.5D-12, -2.0D-19, r^2= 4.7D-01 + MO Center= -2.2D-19, 5.9D-17, 1.2D-33, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.697273 5 C s 139 0.697273 6 C s 94 0.039874 5 C s 140 0.039874 6 C s 96 -0.034387 5 C s 142 -0.034387 6 C s - - Vector 2 Occ=2.000000D+00 E=-1.022710D+01 Symmetry=b2u - MO Center= -1.6D-16, -2.5D-12, 1.6D-18, r^2= 4.7D-01 + + Vector 2 Occ=2.000000D+00 E=-1.022711D+01 Symmetry=b2u + MO Center= 2.9D-20, -1.2D-16, 3.5D-33, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.696292 5 C s 139 -0.696292 6 C s 96 0.086883 5 C s 142 -0.086883 6 C s 105 -0.048427 5 C py 151 -0.048427 6 C py 94 0.034528 5 C s 140 -0.034528 6 C s - - Vector 3 Occ=2.000000D+00 E=-7.849862D-01 Symmetry=ag - MO Center= 9.2D-15, 5.7D-15, 1.3D-15, r^2= 1.1D+00 + + Vector 3 Occ=2.000000D+00 E=-7.849863D-01 Symmetry=ag + MO Center= 1.9D-19, 9.5D-17, 8.4D-31, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.346917 5 C s 141 0.346917 6 C s - 96 0.210224 5 C s 142 0.210224 6 C s + 96 0.210225 5 C s 142 0.210225 6 C s 94 0.077322 5 C s 140 0.077322 6 C s 99 -0.061606 5 C py 145 0.061606 6 C py 1 0.050488 1 H s 24 0.050488 2 H s - + Vector 4 Occ=2.000000D+00 E=-5.999211D-01 Symmetry=b2u - MO Center= -1.8D-17, -5.3D-15, 2.9D-30, r^2= 2.1D+00 + MO Center= 1.3D-15, -1.0D-14, 1.3D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.280677 5 C s 141 -0.280677 6 C s 96 0.253326 5 C s 142 -0.253326 6 C s 102 0.092804 5 C py 148 0.092804 6 C py - 99 0.091684 5 C py 145 0.091684 6 C py + 99 0.091683 5 C py 145 0.091683 6 C py 1 0.088625 1 H s 24 0.088625 2 H s - - Vector 5 Occ=2.000000D+00 E=-4.846036D-01 Symmetry=b3u - MO Center= -8.7D-15, -1.7D-17, 1.8D-30, r^2= 1.9D+00 + + Vector 5 Occ=2.000000D+00 E=-4.846035D-01 Symmetry=b3u + MO Center= -2.9D-15, -5.9D-15, -3.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.219376 5 C px 147 0.219376 6 C px 98 0.183308 5 C px 144 0.183308 6 C px 104 0.121723 5 C px 150 0.121723 6 C px - 2 0.116614 1 H s 25 -0.116614 2 H s - 48 0.116614 3 H s 71 -0.116614 4 H s - + 2 0.116613 1 H s 25 -0.116613 2 H s + 48 0.116613 3 H s 71 -0.116613 4 H s + Vector 6 Occ=2.000000D+00 E=-4.349223D-01 Symmetry=ag - MO Center= 1.7D-17, -7.8D-16, 4.6D-17, r^2= 1.7D+00 + MO Center= 2.2D-15, 1.2D-14, 4.9D-31, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.258705 5 C py 148 -0.258705 6 C py 99 0.236125 5 C py 145 -0.236125 6 C py 105 0.129879 5 C py 151 -0.129879 6 C py - 2 0.098618 1 H s 25 0.098618 2 H s - 48 0.098618 3 H s 71 0.098618 4 H s - + 2 0.098617 1 H s 25 0.098617 2 H s + 48 0.098617 3 H s 71 0.098617 4 H s + Vector 7 Occ=2.000000D+00 E=-3.684131D-01 Symmetry=b1g - MO Center= -1.3D-15, -6.3D-16, -1.7D-16, r^2= 2.4D+00 + MO Center= 2.4D-15, 4.8D-15, -3.1D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.212487 5 C px 147 -0.212487 6 C px 104 0.194628 5 C px 150 -0.194628 6 C px 98 0.171029 5 C px 144 -0.171029 6 C px - 2 0.135915 1 H s 25 -0.135915 2 H s - 48 -0.135915 3 H s 71 0.135915 4 H s - - Vector 8 Occ=2.000000D+00 E=-2.890724D-01 Symmetry=b1u - MO Center= -7.9D-16, -1.8D-15, -2.3D-15, r^2= 1.5D+00 + 2 0.135914 1 H s 25 -0.135914 2 H s + 48 -0.135914 3 H s 71 0.135914 4 H s + + Vector 8 Occ=2.000000D+00 E=-2.890725D-01 Symmetry=b1u + MO Center= -8.8D-16, -8.0D-16, 8.5D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.283530 5 C pz 149 0.283530 6 C pz 100 0.219168 5 C pz 146 0.219168 6 C pz 106 0.174998 5 C pz 152 0.174998 6 C pz - - Vector 9 Occ=0.000000D+00 E=-3.548042D-03 Symmetry=b3g - MO Center= -6.8D-15, 2.0D-14, -3.2D-15, r^2= 3.7D+00 + + Vector 9 Occ=0.000000D+00 E=-3.548124D-03 Symmetry=b3g + MO Center= -7.5D-15, 1.2D-14, 1.2D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 0.584222 5 C pz 155 -0.584222 6 C pz + 109 0.584221 5 C pz 155 -0.584221 6 C pz 106 0.337827 5 C pz 152 -0.337827 6 C pz - 103 0.272457 5 C pz 149 -0.272457 6 C pz - 100 0.204921 5 C pz 146 -0.204921 6 C pz + 103 0.272458 5 C pz 149 -0.272458 6 C pz + 100 0.204922 5 C pz 146 -0.204922 6 C pz 116 0.048577 5 C d -1 162 0.048577 6 C d -1 - - Vector 10 Occ=0.000000D+00 E= 4.384170D-03 Symmetry=ag - MO Center= 2.6D-13, 7.1D-13, -2.8D-14, r^2= 1.6D+01 + + Vector 10 Occ=0.000000D+00 E= 4.384135D-03 Symmetry=ag + MO Center= 1.7D-13, -1.0D-12, -1.2D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 1.404756 5 C s 143 1.404756 6 C s - 96 1.321118 5 C s 142 1.321118 6 C s - 3 -0.862193 1 H s 26 -0.862193 2 H s - 49 -0.862193 3 H s 72 -0.862193 4 H s - 4 -0.685329 1 H s 27 -0.685329 2 H s - - Vector 11 Occ=0.000000D+00 E= 2.006975D-02 Symmetry=b2u - MO Center= -1.6D-12, -3.0D-13, -2.0D-14, r^2= 2.1D+01 + 97 1.404763 5 C s 143 1.404763 6 C s + 96 1.321129 5 C s 142 1.321129 6 C s + 3 -0.862200 1 H s 26 -0.862200 2 H s + 49 -0.862200 3 H s 72 -0.862200 4 H s + 4 -0.685330 1 H s 27 -0.685330 2 H s + + Vector 11 Occ=0.000000D+00 E= 2.006955D-02 Symmetry=b2u + MO Center= -1.6D-15, 1.1D-12, -1.4D-15, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.006766 1 H s 27 2.006766 2 H s - 50 -2.006766 3 H s 73 -2.006766 4 H s - 108 -1.483093 5 C py 154 -1.483093 6 C py - 105 -1.241238 5 C py 151 -1.241238 6 C py - 97 1.169076 5 C s 143 -1.169076 6 C s - - Vector 12 Occ=0.000000D+00 E= 2.254180D-02 Symmetry=b3u - MO Center= -4.6D-13, -4.5D-13, 8.3D-16, r^2= 2.0D+01 + 4 2.006817 1 H s 27 2.006817 2 H s + 50 -2.006817 3 H s 73 -2.006817 4 H s + 108 -1.483196 5 C py 154 -1.483196 6 C py + 105 -1.241270 5 C py 151 -1.241270 6 C py + 97 1.169348 5 C s 143 -1.169348 6 C s + + Vector 12 Occ=0.000000D+00 E= 2.254163D-02 Symmetry=b3u + MO Center= -3.6D-13, 3.1D-13, -2.7D-15, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.087153 1 H s 27 -2.087153 2 H s - 50 2.087153 3 H s 73 -2.087153 4 H s - 3 0.902567 1 H s 26 -0.902567 2 H s - 49 0.902567 3 H s 72 -0.902567 4 H s - 107 -0.753449 5 C px 153 -0.753449 6 C px - - Vector 13 Occ=0.000000D+00 E= 4.941841D-02 Symmetry=b1g - MO Center= 2.2D-12, 1.6D-12, -8.1D-16, r^2= 2.9D+01 + 4 2.087172 1 H s 27 -2.087172 2 H s + 50 2.087172 3 H s 73 -2.087172 4 H s + 3 0.902591 1 H s 26 -0.902591 2 H s + 49 0.902591 3 H s 72 -0.902591 4 H s + 107 -0.753463 5 C px 153 -0.753463 6 C px + + Vector 13 Occ=0.000000D+00 E= 4.941760D-02 Symmetry=b1g + MO Center= 9.5D-13, 4.9D-13, -3.8D-16, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 6.100810 1 H s 27 -6.100810 2 H s - 50 -6.100810 3 H s 73 6.100810 4 H s - 107 -3.734128 5 C px 153 3.734128 6 C px - 3 -1.565954 1 H s 26 1.565954 2 H s - 49 1.565954 3 H s 72 -1.565954 4 H s - - Vector 14 Occ=0.000000D+00 E= 5.736419D-02 Symmetry=b1u - MO Center= 4.6D-15, 3.6D-14, 5.1D-15, r^2= 1.2D+01 + 4 6.100941 1 H s 27 -6.100941 2 H s + 50 -6.100941 3 H s 73 6.100941 4 H s + 107 -3.734288 5 C px 153 3.734288 6 C px + 3 -1.566107 1 H s 26 1.566107 2 H s + 49 1.566107 3 H s 72 -1.566107 4 H s + + Vector 14 Occ=0.000000D+00 E= 5.736418D-02 Symmetry=b1u + MO Center= 3.2D-15, 3.4D-14, 2.9D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.681083 5 C pz 155 0.681083 6 C pz @@ -633,29 +634,29 @@ 59 -0.180567 3 H pz 82 -0.180567 4 H pz 121 0.129439 5 C d -1 167 -0.129439 6 C d -1 103 -0.078227 5 C pz 149 -0.078227 6 C pz - + Vector 15 Occ=0.000000D+00 E= 7.276423D-02 Symmetry=ag - MO Center= 2.7D-14, -1.2D-13, 9.5D-15, r^2= 1.5D+01 + MO Center= 5.2D-14, -1.8D-15, -2.0D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 2.125022 5 C py 154 -2.125022 6 C py - 105 0.365271 5 C py 151 -0.365271 6 C py - 3 0.254010 1 H s 26 0.254010 2 H s - 49 0.254010 3 H s 72 0.254010 4 H s + 108 2.125021 5 C py 154 -2.125021 6 C py + 105 0.365270 5 C py 151 -0.365270 6 C py + 3 0.254013 1 H s 26 0.254013 2 H s + 49 0.254013 3 H s 72 0.254013 4 H s 124 0.211656 5 C d 2 170 0.211656 6 C d 2 - - Vector 16 Occ=0.000000D+00 E= 9.123937D-02 Symmetry=b2u - MO Center= -3.8D-14, -2.6D-13, -2.0D-16, r^2= 2.7D+01 + + Vector 16 Occ=0.000000D+00 E= 9.123821D-02 Symmetry=b2u + MO Center= -7.5D-12, 1.7D-11, -4.2D-15, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 21.195858 5 C s 143 -21.195858 6 C s - 108 -9.364020 5 C py 154 -9.364020 6 C py - 4 5.455877 1 H s 27 5.455877 2 H s - 50 -5.455877 3 H s 73 -5.455877 4 H s - 96 2.760374 5 C s 142 -2.760374 6 C s - - Vector 17 Occ=0.000000D+00 E= 9.995970D-02 Symmetry=b3g - MO Center= 1.1D-13, -1.6D-14, 2.5D-14, r^2= 1.6D+01 + 97 21.196424 5 C s 143 -21.196424 6 C s + 108 -9.364174 5 C py 154 -9.364174 6 C py + 4 5.455917 1 H s 27 5.455917 2 H s + 50 -5.455917 3 H s 73 -5.455917 4 H s + 96 2.760471 5 C s 142 -2.760471 6 C s + + Vector 17 Occ=0.000000D+00 E= 9.995968D-02 Symmetry=b3g + MO Center= 1.1D-13, -1.1D-14, 1.2D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.937580 5 C pz 155 -2.937580 6 C pz @@ -663,69 +664,69 @@ 121 -0.488636 5 C d -1 167 -0.488636 6 C d -1 13 -0.225333 1 H pz 36 -0.225333 2 H pz 59 0.225333 3 H pz 82 0.225333 4 H pz - - Vector 18 Occ=0.000000D+00 E= 1.000600D-01 Symmetry=ag - MO Center= 1.8D-12, -1.4D-12, 1.4D-15, r^2= 2.0D+01 + + Vector 18 Occ=0.000000D+00 E= 1.000599D-01 Symmetry=ag + MO Center= -8.1D-14, -1.6D-11, -7.6D-16, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.333165 5 C s 143 5.333165 6 C s - 96 4.830051 5 C s 142 4.830051 6 C s - 3 -3.374198 1 H s 26 -3.374198 2 H s - 49 -3.374198 3 H s 72 -3.374198 4 H s - 4 -1.399059 1 H s 27 -1.399059 2 H s - - Vector 19 Occ=0.000000D+00 E= 1.030495D-01 Symmetry=b3u - MO Center= -1.5D-12, 4.6D-14, 3.2D-15, r^2= 2.1D+01 + 97 5.333175 5 C s 143 5.333175 6 C s + 96 4.830069 5 C s 142 4.830069 6 C s + 3 -3.374210 1 H s 26 -3.374210 2 H s + 49 -3.374210 3 H s 72 -3.374210 4 H s + 4 -1.399060 1 H s 27 -1.399060 2 H s + + Vector 19 Occ=0.000000D+00 E= 1.030489D-01 Symmetry=b3u + MO Center= 8.4D-13, 1.2D-12, 4.0D-15, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.802208 1 H s 27 -3.802208 2 H s - 50 3.802208 3 H s 73 -3.802208 4 H s - 3 2.954214 1 H s 26 -2.954214 2 H s - 49 2.954214 3 H s 72 -2.954214 4 H s - 107 -2.523785 5 C px 153 -2.523785 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.248602D-01 Symmetry=ag - MO Center= 2.3D-13, -8.0D-15, 1.1D-14, r^2= 7.8D+00 + 4 3.802212 1 H s 27 -3.802212 2 H s + 50 3.802212 3 H s 73 -3.802212 4 H s + 3 2.954241 1 H s 26 -2.954241 2 H s + 49 2.954241 3 H s 72 -2.954241 4 H s + 107 -2.523794 5 C px 153 -2.523794 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.248601D-01 Symmetry=ag + MO Center= 2.0D-13, 3.0D-13, 3.0D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -2.254999 5 C s 97 -2.265880 5 C s - 142 -2.254999 6 C s 143 -2.265880 6 C s - 3 2.144877 1 H s 26 2.144877 2 H s - 49 2.144877 3 H s 72 2.144877 4 H s - 124 -1.715692 5 C d 2 170 -1.715692 6 C d 2 - - Vector 21 Occ=0.000000D+00 E= 1.366644D-01 Symmetry=b1g - MO Center= -2.5D-11, -2.0D-12, 3.4D-16, r^2= 2.2D+01 + 96 -2.254994 5 C s 97 -2.265871 5 C s + 142 -2.254994 6 C s 143 -2.265871 6 C s + 3 2.144872 1 H s 26 2.144872 2 H s + 49 2.144872 3 H s 72 2.144872 4 H s + 124 -1.715691 5 C d 2 170 -1.715691 6 C d 2 + + Vector 21 Occ=0.000000D+00 E= 1.366631D-01 Symmetry=b1g + MO Center= 3.1D-12, -1.7D-12, 9.2D-28, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 9.335454 5 C px 153 -9.335454 6 C px - 4 -8.447405 1 H s 27 8.447405 2 H s - 50 8.447405 3 H s 73 -8.447405 4 H s - 120 -3.541182 5 C d -2 166 -3.541182 6 C d -2 - 3 3.333429 1 H s 26 -3.333429 2 H s - - Vector 22 Occ=0.000000D+00 E= 1.422546D-01 Symmetry=b2u - MO Center= 3.7D-11, 1.3D-12, -2.2D-16, r^2= 1.6D+01 + 107 9.335499 5 C px 153 -9.335499 6 C px + 4 -8.447389 1 H s 27 8.447389 2 H s + 50 8.447389 3 H s 73 -8.447389 4 H s + 120 -3.541293 5 C d -2 166 -3.541293 6 C d -2 + 3 3.333613 1 H s 26 -3.333613 2 H s + + Vector 22 Occ=0.000000D+00 E= 1.422544D-01 Symmetry=b2u + MO Center= 2.0D-12, -8.9D-14, 1.2D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 41.460656 5 C s 143 -41.460656 6 C s - 108 -10.668545 5 C py 154 -10.668545 6 C py - 3 -7.665293 1 H s 26 -7.665293 2 H s - 49 7.665293 3 H s 72 7.665293 4 H s - 96 5.151937 5 C s 142 -5.151937 6 C s - - Vector 23 Occ=0.000000D+00 E= 1.624733D-01 Symmetry=b3u - MO Center= -7.7D-14, 7.5D-13, 9.4D-27, r^2= 8.7D+00 + 97 41.460622 5 C s 143 -41.460622 6 C s + 108 -10.668508 5 C py 154 -10.668508 6 C py + 3 -7.665298 1 H s 26 -7.665298 2 H s + 49 7.665298 3 H s 72 7.665298 4 H s + 96 5.151938 5 C s 142 -5.151938 6 C s + + Vector 23 Occ=0.000000D+00 E= 1.624732D-01 Symmetry=b3u + MO Center= -1.6D-14, -1.7D-13, -2.7D-28, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.499089 1 H s 26 -1.499089 2 H s - 49 1.499089 3 H s 72 -1.499089 4 H s - 107 -1.372446 5 C px 153 -1.372446 6 C px - 4 1.268886 1 H s 27 -1.268886 2 H s - 50 1.268886 3 H s 73 -1.268886 4 H s - + 3 1.499090 1 H s 26 -1.499090 2 H s + 49 1.499090 3 H s 72 -1.499090 4 H s + 107 -1.372441 5 C px 153 -1.372441 6 C px + 4 1.268877 1 H s 27 -1.268877 2 H s + 50 1.268877 3 H s 73 -1.268877 4 H s + Vector 24 Occ=0.000000D+00 E= 1.644270D-01 Symmetry=b2g - MO Center= -3.6D-15, 4.0D-16, -4.2D-15, r^2= 6.9D+00 + MO Center= -1.9D-15, -7.0D-17, -1.5D-15, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.028777 1 H pz 36 -1.028777 2 H pz @@ -733,29 +734,29 @@ 123 0.294653 5 C d 1 169 0.294653 6 C d 1 118 0.134109 5 C d 1 164 0.134109 6 C d 1 22 0.111356 1 H d 1 45 0.111356 2 H d 1 - + Vector 25 Occ=0.000000D+00 E= 2.051705D-01 Symmetry=b2u - MO Center= -5.5D-13, 1.1D-14, -8.1D-17, r^2= 1.1D+01 + MO Center= 1.1D-13, 2.1D-13, -3.2D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 34.242636 5 C s 143 -34.242636 6 C s - 3 -7.256803 1 H s 26 -7.256803 2 H s - 49 7.256803 3 H s 72 7.256803 4 H s - 105 7.006765 5 C py 151 7.006765 6 C py - 108 -6.636453 5 C py 154 -6.636453 6 C py - + 97 34.242633 5 C s 143 -34.242633 6 C s + 3 -7.256791 1 H s 26 -7.256791 2 H s + 49 7.256791 3 H s 72 7.256791 4 H s + 105 7.006741 5 C py 151 7.006741 6 C py + 108 -6.636454 5 C py 154 -6.636454 6 C py + Vector 26 Occ=0.000000D+00 E= 2.312309D-01 Symmetry=ag - MO Center= -1.6D-13, 1.2D-12, -7.4D-15, r^2= 1.2D+01 + MO Center= -4.3D-15, 3.7D-13, -3.7D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 2.604559 5 C py 154 -2.604559 6 C py - 105 1.762063 5 C py 151 -1.762063 6 C py + 108 2.604558 5 C py 154 -2.604558 6 C py + 105 1.762061 5 C py 151 -1.762061 6 C py 12 -1.276749 1 H py 35 -1.276749 2 H py 58 1.276749 3 H py 81 1.276749 4 H py - 96 -1.041942 5 C s 142 -1.041942 6 C s - + 96 -1.041945 5 C s 142 -1.041945 6 C s + Vector 27 Occ=0.000000D+00 E= 2.326321D-01 Symmetry=au - MO Center= -7.4D-14, -1.1D-15, -8.7D-17, r^2= 9.8D+00 + MO Center= -7.8D-14, -5.7D-16, 1.8D-17, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.585644 1 H pz 36 -2.585644 2 H pz @@ -763,9 +764,9 @@ 123 2.349091 5 C d 1 169 -2.349091 6 C d 1 22 0.182180 1 H d 1 45 0.182180 2 H d 1 68 -0.182180 3 H d 1 91 -0.182180 4 H d 1 - + Vector 28 Occ=0.000000D+00 E= 2.467432D-01 Symmetry=b1u - MO Center= 7.2D-14, 3.1D-13, 9.9D-15, r^2= 1.0D+01 + MO Center= 7.6D-14, 3.6D-13, -7.8D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.729680 5 C pz 152 1.729680 6 C pz @@ -773,129 +774,129 @@ 59 -1.513275 3 H pz 82 -1.513275 4 H pz 109 0.720299 5 C pz 155 0.720299 6 C pz 121 0.404009 5 C d -1 167 -0.404009 6 C d -1 - - Vector 29 Occ=0.000000D+00 E= 2.494753D-01 Symmetry=b2u - MO Center= 2.2D-13, -7.3D-12, -5.9D-16, r^2= 1.4D+01 + + Vector 29 Occ=0.000000D+00 E= 2.494747D-01 Symmetry=b2u + MO Center= 4.3D-12, -4.9D-12, -6.2D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 24.264389 5 C s 143 -24.264389 6 C s - 108 -9.444530 5 C py 154 -9.444530 6 C py - 105 -7.463228 5 C py 151 -7.463228 6 C py - 96 6.625894 5 C s 142 -6.625894 6 C s - 4 4.186872 1 H s 27 4.186872 2 H s - - Vector 30 Occ=0.000000D+00 E= 2.753507D-01 Symmetry=b3u - MO Center= -8.3D-14, 1.7D-13, 4.1D-28, r^2= 1.1D+01 + 97 24.264135 5 C s 143 -24.264135 6 C s + 108 -9.444451 5 C py 154 -9.444451 6 C py + 105 -7.463277 5 C py 151 -7.463277 6 C py + 96 6.625902 5 C s 142 -6.625902 6 C s + 4 4.186836 1 H s 27 4.186836 2 H s + + Vector 30 Occ=0.000000D+00 E= 2.753505D-01 Symmetry=b3u + MO Center= 2.8D-12, -6.3D-12, -1.8D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 -2.514586 5 C px 153 -2.514586 6 C px - 4 2.438029 1 H s 27 -2.438029 2 H s - 50 2.438029 3 H s 73 -2.438029 4 H s - 11 1.822888 1 H px 34 1.822888 2 H px - 57 1.822888 3 H px 80 1.822888 4 H px - - Vector 31 Occ=0.000000D+00 E= 3.007835D-01 Symmetry=b1g - MO Center= -2.9D-11, 2.1D-12, -2.1D-15, r^2= 1.5D+01 + 107 -2.514584 5 C px 153 -2.514584 6 C px + 4 2.438025 1 H s 27 -2.438025 2 H s + 50 2.438025 3 H s 73 -2.438025 4 H s + 11 1.822875 1 H px 34 1.822875 2 H px + 57 1.822875 3 H px 80 1.822875 4 H px + + Vector 31 Occ=0.000000D+00 E= 3.007827D-01 Symmetry=b1g + MO Center= 5.4D-12, 3.5D-12, -1.6D-27, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 21.390114 1 H s 26 -21.390114 2 H s - 49 -21.390114 3 H s 72 21.390114 4 H s - 107 11.279300 5 C px 153 -11.279300 6 C px - 120 -9.872773 5 C d -2 166 -9.872773 6 C d -2 - 4 -6.984163 1 H s 27 6.984163 2 H s - + 3 21.390259 1 H s 26 -21.390259 2 H s + 49 -21.390259 3 H s 72 21.390259 4 H s + 107 11.279256 5 C px 153 -11.279256 6 C px + 120 -9.872880 5 C d -2 166 -9.872880 6 C d -2 + 4 -6.984110 1 H s 27 6.984110 2 H s + Vector 32 Occ=0.000000D+00 E= 3.032774D-01 Symmetry=b3g - MO Center= 1.3D-15, -1.5D-12, -4.4D-15, r^2= 1.1D+01 + MO Center= 1.3D-15, -3.6D-13, -2.1D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 4.387972 5 C pz 152 -4.387972 6 C pz - 109 2.710753 5 C pz 155 -2.710753 6 C pz - 13 -1.430996 1 H pz 36 -1.430996 2 H pz - 59 1.430996 3 H pz 82 1.430996 4 H pz + 106 4.387971 5 C pz 152 -4.387971 6 C pz + 109 2.710754 5 C pz 155 -2.710754 6 C pz + 13 -1.430995 1 H pz 36 -1.430995 2 H pz + 59 1.430995 3 H pz 82 1.430995 4 H pz 121 -1.170211 5 C d -1 167 -1.170211 6 C d -1 - + Vector 33 Occ=0.000000D+00 E= 3.154773D-01 Symmetry=b3u - MO Center= 4.6D-11, -1.4D-11, 3.4D-16, r^2= 1.1D+01 + MO Center= 4.8D-15, 4.1D-14, 1.0D-27, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 8.729502 1 H s 26 -8.729502 2 H s - 49 8.729502 3 H s 72 -8.729502 4 H s - 104 -4.824802 5 C px 150 -4.824802 6 C px - 11 -3.313834 1 H px 34 -3.313834 2 H px - 57 -3.313834 3 H px 80 -3.313834 4 H px - + 3 8.729521 1 H s 26 -8.729521 2 H s + 49 8.729521 3 H s 72 -8.729521 4 H s + 104 -4.824813 5 C px 150 -4.824813 6 C px + 11 -3.313843 1 H px 34 -3.313843 2 H px + 57 -3.313843 3 H px 80 -3.313843 4 H px + Vector 34 Occ=0.000000D+00 E= 3.174433D-01 Symmetry=b1g - MO Center= -6.0D-11, -1.0D-11, -2.8D-15, r^2= 1.2D+01 + MO Center= -7.5D-11, -1.5D-11, -2.6D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 38.472643 1 H s 26 -38.472643 2 H s - 49 -38.472643 3 H s 72 38.472643 4 H s - 120 -19.158492 5 C d -2 166 -19.158492 6 C d -2 - 11 -8.632898 1 H px 34 -8.632898 2 H px - 57 8.632898 3 H px 80 8.632898 4 H px - + 3 38.472587 1 H s 26 -38.472587 2 H s + 49 -38.472587 3 H s 72 38.472587 4 H s + 120 -19.158469 5 C d -2 166 -19.158469 6 C d -2 + 11 -8.632880 1 H px 34 -8.632880 2 H px + 57 8.632880 3 H px 80 8.632880 4 H px + Vector 35 Occ=0.000000D+00 E= 3.191068D-01 Symmetry=b1u - MO Center= 2.8D-14, -2.2D-13, -4.2D-16, r^2= 6.7D+00 + MO Center= 1.7D-14, -1.4D-12, 3.0D-16, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 1.633170 5 C pz 152 1.633170 6 C pz - 121 1.542727 5 C d -1 167 -1.542727 6 C d -1 + 106 1.633169 5 C pz 152 1.633169 6 C pz + 121 1.542726 5 C d -1 167 -1.542726 6 C d -1 13 -0.894041 1 H pz 36 -0.894041 2 H pz 59 -0.894041 3 H pz 82 -0.894041 4 H pz 109 0.205827 5 C pz 155 0.205827 6 C pz - - Vector 36 Occ=0.000000D+00 E= 3.202112D-01 Symmetry=ag - MO Center= -5.1D-11, -1.5D-12, -8.8D-15, r^2= 1.2D+01 + + Vector 36 Occ=0.000000D+00 E= 3.202111D-01 Symmetry=ag + MO Center= -3.9D-12, 2.5D-14, -9.8D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 10.562979 5 C s 142 10.562979 6 C s - 3 -6.843947 1 H s 26 -6.843947 2 H s - 49 -6.843947 3 H s 72 -6.843947 4 H s - 97 6.280666 5 C s 143 6.280666 6 C s - 105 3.182384 5 C py 151 -3.182384 6 C py - + 96 10.562994 5 C s 142 10.562994 6 C s + 3 -6.843956 1 H s 26 -6.843956 2 H s + 49 -6.843956 3 H s 72 -6.843956 4 H s + 97 6.280670 5 C s 143 6.280670 6 C s + 105 3.182389 5 C py 151 -3.182389 6 C py + Vector 37 Occ=0.000000D+00 E= 3.448208D-01 Symmetry=ag - MO Center= 3.6D-12, 6.4D-13, 3.7D-15, r^2= 9.3D+00 + MO Center= -8.4D-13, 7.4D-12, 2.8D-15, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 5.233032 5 C s 142 5.233032 6 C s - 97 -3.170248 5 C s 143 -3.170248 6 C s - 11 1.473348 1 H px 34 -1.473348 2 H px - 57 1.473348 3 H px 80 -1.473348 4 H px - 122 1.351636 5 C d 0 168 1.351636 6 C d 0 - + 96 5.233024 5 C s 142 5.233024 6 C s + 97 -3.170244 5 C s 143 -3.170244 6 C s + 11 1.473352 1 H px 34 -1.473352 2 H px + 57 1.473352 3 H px 80 -1.473352 4 H px + 122 1.351635 5 C d 0 168 1.351635 6 C d 0 + Vector 38 Occ=0.000000D+00 E= 3.488037D-01 Symmetry=b2u - MO Center= -4.0D-13, 1.6D-13, -3.6D-16, r^2= 1.1D+01 + MO Center= -4.5D-12, -1.0D-11, -5.4D-17, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 22.492838 5 C s 143 -22.492838 6 C s - 96 14.415590 5 C s 142 -14.415590 6 C s - 3 -11.878160 1 H s 26 -11.878160 2 H s - 49 11.878160 3 H s 72 11.878160 4 H s - 105 6.342904 5 C py 151 6.342904 6 C py - - Vector 39 Occ=0.000000D+00 E= 3.579103D-01 Symmetry=b3u - MO Center= -7.5D-15, 2.0D-11, -1.4D-25, r^2= 9.4D+00 + 97 22.492865 5 C s 143 -22.492865 6 C s + 96 14.415588 5 C s 142 -14.415588 6 C s + 3 -11.878167 1 H s 26 -11.878167 2 H s + 49 11.878167 3 H s 72 11.878167 4 H s + 105 6.342911 5 C py 151 6.342911 6 C py + + Vector 39 Occ=0.000000D+00 E= 3.579102D-01 Symmetry=b3u + MO Center= 6.8D-11, 1.5D-11, -8.1D-15, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 11.474598 1 H s 26 -11.474598 2 H s - 49 11.474598 3 H s 72 -11.474598 4 H s - 104 -7.127397 5 C px 150 -7.127397 6 C px - 120 -4.592866 5 C d -2 166 4.592866 6 C d -2 - 11 -2.762418 1 H px 34 -2.762418 2 H px - + 3 11.474587 1 H s 26 -11.474587 2 H s + 49 11.474587 3 H s 72 -11.474587 4 H s + 104 -7.127391 5 C px 150 -7.127391 6 C px + 120 -4.592867 5 C d -2 166 4.592867 6 C d -2 + 11 -2.762416 1 H px 34 -2.762416 2 H px + Vector 40 Occ=0.000000D+00 E= 3.644591D-01 Symmetry=ag - MO Center= 1.7D-12, -1.6D-11, 7.5D-15, r^2= 9.9D+00 + MO Center= -6.4D-11, 5.1D-12, 5.9D-15, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 19.130613 5 C s 142 19.130613 6 C s - 3 -9.296632 1 H s 26 -9.296632 2 H s - 49 -9.296632 3 H s 72 -9.296632 4 H s - 124 7.966091 5 C d 2 170 7.966091 6 C d 2 - 12 5.035763 1 H py 35 5.035763 2 H py - + 96 19.130611 5 C s 142 19.130611 6 C s + 3 -9.296627 1 H s 26 -9.296627 2 H s + 49 -9.296627 3 H s 72 -9.296627 4 H s + 124 7.966092 5 C d 2 170 7.966092 6 C d 2 + 12 5.035764 1 H py 35 5.035764 2 H py + Vector 41 Occ=0.000000D+00 E= 3.766951D-01 Symmetry=b2g - MO Center= 7.7D-14, -1.3D-12, -9.4D-16, r^2= 8.6D+00 + MO Center= 8.8D-14, -1.3D-12, 7.8D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.740159 1 H pz 36 -2.740159 2 H pz @@ -903,69 +904,69 @@ 123 2.294488 5 C d 1 169 2.294488 6 C d 1 118 0.326499 5 C d 1 164 0.326499 6 C d 1 22 0.235718 1 H d 1 45 0.235718 2 H d 1 - - Vector 42 Occ=0.000000D+00 E= 3.839297D-01 Symmetry=b1g - MO Center= -1.5D-11, -8.8D-13, 1.4D-15, r^2= 1.2D+01 + + Vector 42 Occ=0.000000D+00 E= 3.839296D-01 Symmetry=b1g + MO Center= -1.2D-13, -1.7D-12, 2.9D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 23.853206 1 H s 26 -23.853206 2 H s - 49 -23.853206 3 H s 72 23.853206 4 H s - 104 -19.731466 5 C px 150 19.731466 6 C px - 11 -6.390105 1 H px 34 -6.390105 2 H px - 57 6.390105 3 H px 80 6.390105 4 H px - + 3 23.853236 1 H s 26 -23.853236 2 H s + 49 -23.853236 3 H s 72 23.853236 4 H s + 104 -19.731482 5 C px 150 19.731482 6 C px + 11 -6.390116 1 H px 34 -6.390116 2 H px + 57 6.390116 3 H px 80 6.390116 4 H px + Vector 43 Occ=0.000000D+00 E= 3.897336D-01 Symmetry=b3g - MO Center= 1.7D-12, 1.1D-12, -2.2D-14, r^2= 9.8D+00 + MO Center= 1.7D-14, 1.4D-12, 1.6D-15, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 4.816671 5 C d -1 167 4.816671 6 C d -1 13 -2.856179 1 H pz 36 -2.856179 2 H pz 59 2.856179 3 H pz 82 2.856179 4 H pz - 106 -2.281819 5 C pz 152 2.281819 6 C pz + 106 -2.281818 5 C pz 152 2.281818 6 C pz 116 0.448419 5 C d -1 162 0.448419 6 C d -1 - - Vector 44 Occ=0.000000D+00 E= 4.233482D-01 Symmetry=b2u - MO Center= -4.7D-12, -2.3D-12, 1.2D-14, r^2= 9.3D+00 + + Vector 44 Occ=0.000000D+00 E= 4.233481D-01 Symmetry=b2u + MO Center= -1.0D-11, 1.2D-12, 1.7D-15, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 34.078787 5 C s 143 -34.078787 6 C s - 3 -6.907989 1 H s 26 -6.907989 2 H s - 49 6.907989 3 H s 72 6.907989 4 H s - 105 5.743004 5 C py 151 5.743004 6 C py - 108 -5.091862 5 C py 154 -5.091862 6 C py - - Vector 45 Occ=0.000000D+00 E= 4.532871D-01 Symmetry=b2u - MO Center= 5.7D-11, 5.4D-12, 9.6D-15, r^2= 1.1D+01 + 97 34.078786 5 C s 143 -34.078786 6 C s + 3 -6.907997 1 H s 26 -6.907997 2 H s + 49 6.907997 3 H s 72 6.907997 4 H s + 105 5.743017 5 C py 151 5.743017 6 C py + 108 -5.091861 5 C py 154 -5.091861 6 C py + + Vector 45 Occ=0.000000D+00 E= 4.532870D-01 Symmetry=b2u + MO Center= 5.5D-11, 8.8D-13, -9.8D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 36.643543 5 C s 143 -36.643543 6 C s - 3 -16.370118 1 H s 26 -16.370118 2 H s - 49 16.370118 3 H s 72 16.370118 4 H s - 124 13.340458 5 C d 2 170 -13.340458 6 C d 2 - 96 -12.826860 5 C s 142 12.826860 6 C s - - Vector 46 Occ=0.000000D+00 E= 4.768370D-01 Symmetry=b1u - MO Center= -2.0D-13, 3.0D-13, -2.6D-15, r^2= 5.5D+00 + 97 36.643521 5 C s 143 -36.643521 6 C s + 3 -16.370047 1 H s 26 -16.370047 2 H s + 49 16.370047 3 H s 72 16.370047 4 H s + 124 13.340408 5 C d 2 170 -13.340408 6 C d 2 + 96 -12.826714 5 C s 142 12.826714 6 C s + + Vector 46 Occ=0.000000D+00 E= 4.768369D-01 Symmetry=b1u + MO Center= -2.1D-13, 5.2D-15, 2.2D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 2.900077 5 C pz 152 2.900077 6 C pz + 106 2.900078 5 C pz 152 2.900078 6 C pz 13 -1.280435 1 H pz 36 -1.280435 2 H pz 59 -1.280435 3 H pz 82 -1.280435 4 H pz 121 0.497582 5 C d -1 167 -0.497582 6 C d -1 10 -0.279014 1 H pz 33 -0.279014 2 H pz - - Vector 47 Occ=0.000000D+00 E= 4.872453D-01 Symmetry=b2u - MO Center= 2.8D-11, 8.5D-12, 2.4D-15, r^2= 9.0D+00 + + Vector 47 Occ=0.000000D+00 E= 4.872451D-01 Symmetry=b2u + MO Center= 1.7D-11, 1.9D-14, -6.3D-16, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 32.866305 5 C s 142 -32.866305 6 C s - 105 -26.258425 5 C py 151 -26.258425 6 C py - 97 15.482175 5 C s 143 -15.482175 6 C s - 3 13.560104 1 H s 26 13.560104 2 H s - 49 -13.560104 3 H s 72 -13.560104 4 H s - + 96 32.866360 5 C s 142 -32.866360 6 C s + 105 -26.258477 5 C py 151 -26.258477 6 C py + 97 15.481958 5 C s 143 -15.481958 6 C s + 3 13.560180 1 H s 26 13.560180 2 H s + 49 -13.560180 3 H s 72 -13.560180 4 H s + Vector 48 Occ=0.000000D+00 E= 5.049696D-01 Symmetry=au - MO Center= -2.2D-12, 1.0D-12, -5.8D-15, r^2= 8.2D+00 + MO Center= -5.4D-13, 9.9D-13, -7.2D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 7.354152 5 C d 1 169 -7.354152 6 C d 1 @@ -973,159 +974,159 @@ 59 -4.789036 3 H pz 82 4.789036 4 H pz 118 0.249553 5 C d 1 164 -0.249553 6 C d 1 20 -0.236306 1 H d -1 43 0.236306 2 H d -1 - + Vector 49 Occ=0.000000D+00 E= 5.384322D-01 Symmetry=ag - MO Center= -8.4D-14, 3.9D-12, 1.7D-16, r^2= 7.7D+00 + MO Center= -4.9D-13, 6.5D-14, -1.5D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.985763 5 C py 151 -4.985763 6 C py - 108 1.804444 5 C py 154 -1.804444 6 C py + 105 4.985762 5 C py 151 -4.985762 6 C py + 108 1.804443 5 C py 154 -1.804443 6 C py 12 -1.777148 1 H py 35 -1.777148 2 H py 58 1.777148 3 H py 81 1.777148 4 H py - 2 1.027758 1 H s 25 1.027758 2 H s - - Vector 50 Occ=0.000000D+00 E= 6.133381D-01 Symmetry=b1g - MO Center= 5.0D-11, 2.9D-12, 4.3D-15, r^2= 1.0D+01 + 2 1.027759 1 H s 25 1.027759 2 H s + + Vector 50 Occ=0.000000D+00 E= 6.133378D-01 Symmetry=b1g + MO Center= 7.8D-12, 1.3D-12, 4.3D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 96.286382 1 H s 26 -96.286382 2 H s - 49 -96.286382 3 H s 72 96.286382 4 H s - 120 -51.643732 5 C d -2 166 -51.643732 6 C d -2 - 11 -18.956248 1 H px 34 -18.956248 2 H px - 57 18.956248 3 H px 80 18.956248 4 H px - + 3 96.286151 1 H s 26 -96.286151 2 H s + 49 -96.286151 3 H s 72 96.286151 4 H s + 120 -51.643635 5 C d -2 166 -51.643635 6 C d -2 + 11 -18.956202 1 H px 34 -18.956202 2 H px + 57 18.956202 3 H px 80 18.956202 4 H px + Vector 51 Occ=0.000000D+00 E= 6.263700D-01 Symmetry=b3g - MO Center= 9.6D-13, 1.7D-13, 1.1D-15, r^2= 6.5D+00 + MO Center= 8.7D-13, 1.6D-13, -8.8D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 8.228639 5 C pz 152 -8.228639 6 C pz - 121 -2.170217 5 C d -1 167 -2.170217 6 C d -1 + 121 -2.170218 5 C d -1 167 -2.170218 6 C d -1 109 1.206639 5 C pz 155 -1.206639 6 C pz 13 -0.970356 1 H pz 36 -0.970356 2 H pz 59 0.970356 3 H pz 82 0.970356 4 H pz - + Vector 52 Occ=0.000000D+00 E= 6.448119D-01 Symmetry=b1g - MO Center= -2.7D-11, 1.6D-12, 1.1D-15, r^2= 8.0D+00 + MO Center= 3.8D-13, 3.2D-12, 9.1D-16, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 76.651749 1 H s 26 -76.651749 2 H s - 49 -76.651749 3 H s 72 76.651749 4 H s - 120 -30.671960 5 C d -2 166 -30.671960 6 C d -2 - 104 -20.182172 5 C px 150 20.182172 6 C px - 11 -14.309029 1 H px 34 -14.309029 2 H px - + 3 76.652064 1 H s 26 -76.652064 2 H s + 49 -76.652064 3 H s 72 76.652064 4 H s + 120 -30.672130 5 C d -2 166 -30.672130 6 C d -2 + 104 -20.182171 5 C px 150 20.182171 6 C px + 11 -14.309091 1 H px 34 -14.309091 2 H px + Vector 53 Occ=0.000000D+00 E= 6.744531D-01 Symmetry=ag - MO Center= -6.5D-13, 7.2D-12, 3.9D-17, r^2= 6.3D+00 + MO Center= -2.8D-12, -2.4D-13, 8.3D-16, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 11.688655 5 C s 142 11.688655 6 C s - 124 7.676071 5 C d 2 170 7.676071 6 C d 2 - 105 4.602148 5 C py 151 -4.602148 6 C py - 3 -4.369524 1 H s 26 -4.369524 2 H s - 49 -4.369524 3 H s 72 -4.369524 4 H s - - Vector 54 Occ=0.000000D+00 E= 6.927754D-01 Symmetry=b3u - MO Center= 1.6D-13, 4.7D-12, 3.2D-15, r^2= 8.2D+00 + 96 11.688661 5 C s 142 11.688661 6 C s + 124 7.676072 5 C d 2 170 7.676072 6 C d 2 + 105 4.602150 5 C py 151 -4.602150 6 C py + 3 -4.369527 1 H s 26 -4.369527 2 H s + 49 -4.369527 3 H s 72 -4.369527 4 H s + + Vector 54 Occ=0.000000D+00 E= 6.927753D-01 Symmetry=b3u + MO Center= -3.1D-13, 2.6D-12, 2.4D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.216424 1 H s 26 -7.216424 2 H s - 49 7.216424 3 H s 72 -7.216424 4 H s - 104 -4.993069 5 C px 150 -4.993069 6 C px - 12 -3.379224 1 H py 35 3.379224 2 H py - 58 3.379224 3 H py 81 -3.379224 4 H py - + 3 7.216448 1 H s 26 -7.216448 2 H s + 49 7.216448 3 H s 72 -7.216448 4 H s + 104 -4.993091 5 C px 150 -4.993091 6 C px + 12 -3.379223 1 H py 35 3.379223 2 H py + 58 3.379223 3 H py 81 -3.379223 4 H py + Vector 55 Occ=0.000000D+00 E= 7.181933D-01 Symmetry=b3u - MO Center= 1.0D-12, 3.3D-13, -2.4D-14, r^2= 7.1D+00 + MO Center= -3.3D-13, 2.0D-12, 4.8D-16, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 14.837799 1 H s 26 -14.837799 2 H s - 49 14.837799 3 H s 72 -14.837799 4 H s - 104 -12.954857 5 C px 150 -12.954857 6 C px - 120 -6.432303 5 C d -2 166 6.432303 6 C d -2 - 11 -2.438918 1 H px 34 -2.438918 2 H px - - Vector 56 Occ=0.000000D+00 E= 7.218794D-01 Symmetry=b2g - MO Center= 3.6D-14, 5.7D-15, 2.2D-14, r^2= 4.6D+00 + 3 14.837785 1 H s 26 -14.837785 2 H s + 49 14.837785 3 H s 72 -14.837785 4 H s + 104 -12.954848 5 C px 150 -12.954848 6 C px + 120 -6.432308 5 C d -2 166 6.432308 6 C d -2 + 11 -2.438916 1 H px 34 -2.438916 2 H px + + Vector 56 Occ=0.000000D+00 E= 7.218793D-01 Symmetry=b2g + MO Center= 4.4D-14, 9.0D-16, -4.2D-15, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.870986 5 C d 1 164 0.870986 6 C d 1 + 118 0.870987 5 C d 1 164 0.870987 6 C d 1 22 0.466604 1 H d 1 45 0.466604 2 H d 1 68 0.466604 3 H d 1 91 0.466604 4 H d 1 123 -0.447791 5 C d 1 169 -0.447791 6 C d 1 20 -0.204264 1 H d -1 43 0.204264 2 H d -1 - - Vector 57 Occ=0.000000D+00 E= 7.559092D-01 Symmetry=b2u - MO Center= 5.4D-12, 7.5D-12, -2.1D-15, r^2= 7.3D+00 + + Vector 57 Occ=0.000000D+00 E= 7.559091D-01 Symmetry=b2u + MO Center= 1.8D-12, 9.6D-12, -4.7D-16, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 16.202263 5 C s 142 -16.202263 6 C s - 105 13.300659 5 C py 151 13.300659 6 C py - 3 -12.359287 1 H s 26 -12.359287 2 H s - 49 12.359287 3 H s 72 12.359287 4 H s - 11 4.014298 1 H px 34 -4.014298 2 H px - - Vector 58 Occ=0.000000D+00 E= 7.793969D-01 Symmetry=b1u - MO Center= 1.1D-14, -1.9D-13, -1.9D-15, r^2= 4.8D+00 + 96 16.202202 5 C s 142 -16.202202 6 C s + 105 13.300696 5 C py 151 13.300696 6 C py + 3 -12.359302 1 H s 26 -12.359302 2 H s + 49 12.359302 3 H s 72 12.359302 4 H s + 11 4.014293 1 H px 34 -4.014293 2 H px + + Vector 58 Occ=0.000000D+00 E= 7.793968D-01 Symmetry=b1u + MO Center= 4.7D-15, -1.1D-13, -1.1D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 -0.637735 5 C pz 152 -0.637735 6 C pz - 13 0.631574 1 H pz 36 0.631574 2 H pz - 59 0.631574 3 H pz 82 0.631574 4 H pz + 13 0.631573 1 H pz 36 0.631573 2 H pz + 59 0.631573 3 H pz 82 0.631573 4 H pz 116 -0.597054 5 C d -1 162 0.597054 6 C d -1 121 0.543336 5 C d -1 167 -0.543336 6 C d -1 - + Vector 59 Occ=0.000000D+00 E= 7.865207D-01 Symmetry=b2u - MO Center= -8.2D-11, -5.9D-11, 2.4D-15, r^2= 7.2D+00 + MO Center= -8.1D-11, -7.4D-11, -2.4D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 22.796852 5 C s 142 -22.796852 6 C s - 105 -21.665126 5 C py 151 -21.665126 6 C py - 97 -14.930488 5 C s 143 14.930488 6 C s - 3 12.452993 1 H s 26 12.452993 2 H s - 49 -12.452993 3 H s 72 -12.452993 4 H s - + 96 22.796891 5 C s 142 -22.796891 6 C s + 105 -21.665107 5 C py 151 -21.665107 6 C py + 97 -14.930485 5 C s 143 14.930485 6 C s + 3 12.452971 1 H s 26 12.452971 2 H s + 49 -12.452971 3 H s 72 -12.452971 4 H s + Vector 60 Occ=0.000000D+00 E= 7.876274D-01 Symmetry=au - MO Center= 4.4D-14, 3.2D-13, 4.0D-15, r^2= 6.6D+00 + MO Center= 1.3D-14, 3.3D-13, 1.2D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 4.807967 5 C d 1 169 -4.807967 6 C d 1 + 123 4.807968 5 C d 1 169 -4.807968 6 C d 1 13 1.677225 1 H pz 36 -1.677225 2 H pz 59 -1.677225 3 H pz 82 1.677225 4 H pz 133 1.351189 5 C f -2 179 1.351189 6 C f -2 22 -0.918850 1 H d 1 45 -0.918850 2 H d 1 - + Vector 61 Occ=0.000000D+00 E= 7.915853D-01 Symmetry=ag - MO Center= -6.5D-12, 5.1D-11, 7.4D-15, r^2= 7.8D+00 + MO Center= 1.5D-12, 5.9D-11, 1.4D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 25.682254 5 C s 142 25.682254 6 C s - 3 -10.755720 1 H s 26 -10.755720 2 H s - 49 -10.755720 3 H s 72 -10.755720 4 H s - 105 6.343653 5 C py 151 -6.343653 6 C py - 2 -3.719989 1 H s 25 -3.719989 2 H s - + 96 25.682228 5 C s 142 25.682228 6 C s + 3 -10.755706 1 H s 26 -10.755706 2 H s + 49 -10.755706 3 H s 72 -10.755706 4 H s + 105 6.343647 5 C py 151 -6.343647 6 C py + 2 -3.719985 1 H s 25 -3.719985 2 H s + Vector 62 Occ=0.000000D+00 E= 8.081660D-01 Symmetry=b3u - MO Center= 2.7D-13, -1.9D-13, 4.2D-16, r^2= 5.7D+00 + MO Center= 6.2D-11, -6.5D-12, 6.4D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 6.797902 1 H s 26 -6.797902 2 H s - 49 6.797902 3 H s 72 -6.797902 4 H s - 104 -4.167939 5 C px 150 -4.167939 6 C px - 11 -2.930145 1 H px 34 -2.930145 2 H px - 57 -2.930145 3 H px 80 -2.930145 4 H px - + 3 6.797906 1 H s 26 -6.797906 2 H s + 49 6.797906 3 H s 72 -6.797906 4 H s + 104 -4.167942 5 C px 150 -4.167942 6 C px + 11 -2.930146 1 H px 34 -2.930146 2 H px + 57 -2.930146 3 H px 80 -2.930146 4 H px + Vector 63 Occ=0.000000D+00 E= 8.099782D-01 Symmetry=ag - MO Center= -2.2D-13, -1.2D-11, -5.1D-15, r^2= 6.6D+00 + MO Center= -6.2D-11, 5.0D-12, -5.4D-16, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 17.157266 5 C s 142 17.157266 6 C s - 3 -8.923709 1 H s 26 -8.923709 2 H s - 49 -8.923709 3 H s 72 -8.923709 4 H s - 97 5.045535 5 C s 143 5.045535 6 C s - 105 3.892013 5 C py 151 -3.892013 6 C py - + 96 17.157299 5 C s 142 17.157299 6 C s + 3 -8.923722 1 H s 26 -8.923722 2 H s + 49 -8.923722 3 H s 72 -8.923722 4 H s + 97 5.045538 5 C s 143 5.045538 6 C s + 105 3.892022 5 C py 151 -3.892022 6 C py + Vector 64 Occ=0.000000D+00 E= 8.293102D-01 Symmetry=b1u - MO Center= 1.8D-14, -5.0D-14, -5.3D-16, r^2= 5.2D+00 + MO Center= 1.0D-13, -9.1D-13, -2.8D-16, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 2.724131 5 C pz 152 2.724131 6 C pz @@ -1133,19 +1134,19 @@ 13 -1.442482 1 H pz 36 -1.442482 2 H pz 59 -1.442482 3 H pz 82 -1.442482 4 H pz 22 -0.656638 1 H d 1 45 0.656638 2 H d 1 - + Vector 65 Occ=0.000000D+00 E= 8.309116D-01 Symmetry=b1g - MO Center= 3.2D-11, -1.5D-12, 1.4D-14, r^2= 7.3D+00 + MO Center= 4.9D-11, 6.9D-12, 1.3D-14, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 87.571396 1 H s 26 -87.571396 2 H s - 49 -87.571396 3 H s 72 87.571396 4 H s - 120 -31.963356 5 C d -2 166 -31.963356 6 C d -2 - 104 -30.138433 5 C px 150 30.138433 6 C px - 11 -16.029712 1 H px 34 -16.029712 2 H px - - Vector 66 Occ=0.000000D+00 E= 8.404699D-01 Symmetry=b3g - MO Center= -1.8D-13, 1.6D-13, 1.4D-15, r^2= 6.5D+00 + 3 87.571392 1 H s 26 -87.571392 2 H s + 49 -87.571392 3 H s 72 87.571392 4 H s + 120 -31.963354 5 C d -2 166 -31.963354 6 C d -2 + 104 -30.138436 5 C px 150 30.138436 6 C px + 11 -16.029711 1 H px 34 -16.029711 2 H px + + Vector 66 Occ=0.000000D+00 E= 8.404698D-01 Symmetry=b3g + MO Center= -1.5D-13, 3.5D-13, 2.0D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 2.873236 5 C pz 152 -2.873236 6 C pz @@ -1153,9 +1154,9 @@ 116 1.037114 5 C d -1 162 1.037114 6 C d -1 13 -1.002169 1 H pz 36 -1.002169 2 H pz 59 1.002169 3 H pz 82 1.002169 4 H pz - - Vector 67 Occ=0.000000D+00 E= 8.750228D-01 Symmetry=b2g - MO Center= 4.0D-14, -5.6D-13, -3.5D-16, r^2= 5.6D+00 + + Vector 67 Occ=0.000000D+00 E= 8.750229D-01 Symmetry=b2g + MO Center= -5.0D-14, -5.3D-13, 9.8D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.251335 1 H pz 36 -2.251335 2 H pz @@ -1163,89 +1164,89 @@ 123 1.996209 5 C d 1 169 1.996209 6 C d 1 20 -0.714123 1 H d -1 43 0.714123 2 H d -1 66 0.714123 3 H d -1 89 -0.714123 4 H d -1 - - Vector 68 Occ=0.000000D+00 E= 8.768530D-01 Symmetry=b2u - MO Center= 2.1D-14, 6.1D-12, -6.1D-16, r^2= 6.8D+00 + + Vector 68 Occ=0.000000D+00 E= 8.768529D-01 Symmetry=b2u + MO Center= -2.4D-13, -9.5D-13, -2.3D-16, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 32.949868 5 C s 142 -32.949868 6 C s - 97 30.004520 5 C s 143 -30.004520 6 C s - 3 -11.097851 1 H s 26 -11.097851 2 H s - 49 11.097851 3 H s 72 11.097851 4 H s - 108 -6.298868 5 C py 154 -6.298868 6 C py - + 96 32.949888 5 C s 142 -32.949888 6 C s + 97 30.004516 5 C s 143 -30.004516 6 C s + 3 -11.097862 1 H s 26 -11.097862 2 H s + 49 11.097862 3 H s 72 11.097862 4 H s + 108 -6.298863 5 C py 154 -6.298863 6 C py + Vector 69 Occ=0.000000D+00 E= 8.862319D-01 Symmetry=b3u - MO Center= 5.0D-12, 1.2D-13, -1.1D-15, r^2= 6.4D+00 + MO Center= -3.4D-14, -4.6D-13, -8.5D-15, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 9.450676 1 H s 26 -9.450676 2 H s - 49 9.450676 3 H s 72 -9.450676 4 H s - 104 -6.184869 5 C px 150 -6.184869 6 C px - 120 -3.164408 5 C d -2 166 3.164408 6 C d -2 + 3 9.450678 1 H s 26 -9.450678 2 H s + 49 9.450678 3 H s 72 -9.450678 4 H s + 104 -6.184871 5 C px 150 -6.184871 6 C px + 120 -3.164409 5 C d -2 166 3.164409 6 C d -2 11 -2.842368 1 H px 34 -2.842368 2 H px - + Vector 70 Occ=0.000000D+00 E= 8.930242D-01 Symmetry=ag - MO Center= -3.6D-13, 7.9D-13, 2.7D-16, r^2= 4.4D+00 + MO Center= -3.4D-14, 2.6D-13, 7.2D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 5.302870 5 C s 142 5.302870 6 C s - 3 -3.067525 1 H s 26 -3.067525 2 H s - 49 -3.067525 3 H s 72 -3.067525 4 H s + 96 5.302873 5 C s 142 5.302873 6 C s + 3 -3.067526 1 H s 26 -3.067526 2 H s + 49 -3.067526 3 H s 72 -3.067526 4 H s 97 2.292625 5 C s 143 2.292625 6 C s 124 1.782211 5 C d 2 170 1.782211 6 C d 2 - + Vector 71 Occ=0.000000D+00 E= 9.542365D-01 Symmetry=b1g - MO Center= 2.0D-11, 3.9D-12, -1.2D-14, r^2= 6.9D+00 + MO Center= 2.3D-11, -8.8D-13, -1.1D-14, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 72.378559 1 H s 26 -72.378559 2 H s - 49 -72.378559 3 H s 72 72.378559 4 H s - 120 -43.120787 5 C d -2 166 -43.120787 6 C d -2 - 11 -11.728404 1 H px 34 -11.728404 2 H px - 57 11.728404 3 H px 80 11.728404 4 H px - + 3 72.378523 1 H s 26 -72.378523 2 H s + 49 -72.378523 3 H s 72 72.378523 4 H s + 120 -43.120770 5 C d -2 166 -43.120770 6 C d -2 + 11 -11.728398 1 H px 34 -11.728398 2 H px + 57 11.728398 3 H px 80 11.728398 4 H px + Vector 72 Occ=0.000000D+00 E= 9.546307D-01 Symmetry=b3u - MO Center= 1.1D-13, -1.7D-12, 4.4D-16, r^2= 6.5D+00 + MO Center= 1.4D-13, -1.0D-12, -1.5D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -1.178257 5 C px 150 -1.178257 6 C px - 101 1.166948 5 C px 147 1.166948 6 C px + 104 -1.178262 5 C px 150 -1.178262 6 C px + 101 1.166947 5 C px 147 1.166947 6 C px 138 -1.101687 5 C f 3 184 -1.101687 6 C f 3 - 120 1.068940 5 C d -2 166 -1.068940 6 C d -2 + 120 1.068939 5 C d -2 166 -1.068939 6 C d -2 19 -1.010245 1 H d -2 42 -1.010245 2 H d -2 - + Vector 73 Occ=0.000000D+00 E= 9.613116D-01 Symmetry=b2g - MO Center= 2.8D-14, 5.9D-14, -7.5D-16, r^2= 5.2D+00 + MO Center= 1.7D-14, 4.1D-14, -8.5D-18, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.942200 1 H d 1 45 0.942200 2 H d 1 68 0.942200 3 H d 1 91 0.942200 4 H d 1 - 13 0.576658 1 H pz 36 -0.576658 2 H pz - 59 0.576658 3 H pz 82 -0.576658 4 H pz - 10 0.428724 1 H pz 33 -0.428724 2 H pz - + 13 0.576659 1 H pz 36 -0.576659 2 H pz + 59 0.576659 3 H pz 82 -0.576659 4 H pz + 10 0.428725 1 H pz 33 -0.428725 2 H pz + Vector 74 Occ=0.000000D+00 E= 9.626514D-01 Symmetry=b3g - MO Center= 8.0D-14, -1.9D-13, -1.2D-16, r^2= 6.0D+00 + MO Center= 7.1D-14, 4.2D-13, -7.2D-16, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 3.967334 5 C d -1 167 3.967334 6 C d -1 - 106 -2.448393 5 C pz 152 2.448393 6 C pz + 106 -2.448392 5 C pz 152 2.448392 6 C pz 13 -2.341926 1 H pz 36 -2.341926 2 H pz 59 2.341926 3 H pz 82 2.341926 4 H pz 116 1.200938 5 C d -1 162 1.200938 6 C d -1 - - Vector 75 Occ=0.000000D+00 E= 9.807345D-01 Symmetry=b2u - MO Center= 8.2D-13, 4.4D-12, -1.5D-15, r^2= 7.0D+00 + + Vector 75 Occ=0.000000D+00 E= 9.807344D-01 Symmetry=b2u + MO Center= -3.4D-13, -2.3D-13, 6.4D-16, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 40.461202 5 C s 142 -40.461202 6 C s - 97 22.237170 5 C s 143 -22.237170 6 C s - 105 -13.977848 5 C py 151 -13.977848 6 C py - 108 -4.261610 5 C py 154 -4.261610 6 C py - 2 -3.673410 1 H s 25 -3.673410 2 H s - + 96 40.461187 5 C s 142 -40.461187 6 C s + 97 22.237142 5 C s 143 -22.237142 6 C s + 105 -13.977846 5 C py 151 -13.977846 6 C py + 108 -4.261602 5 C py 154 -4.261602 6 C py + 2 -3.673407 1 H s 25 -3.673407 2 H s + Vector 76 Occ=0.000000D+00 E= 9.962738D-01 Symmetry=au - MO Center= 5.0D-13, 1.8D-13, -8.1D-16, r^2= 5.8D+00 + MO Center= 5.7D-13, 1.9D-13, -2.0D-15, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 2.319801 5 C d 1 169 -2.319801 6 C d 1 @@ -1253,49 +1254,49 @@ 59 -1.518737 3 H pz 82 1.518737 4 H pz 20 -0.864994 1 H d -1 43 0.864994 2 H d -1 66 -0.864994 3 H d -1 89 0.864994 4 H d -1 - + Vector 77 Occ=0.000000D+00 E= 1.005420D+00 Symmetry=b2u - MO Center= -8.1D-13, 6.6D-12, 5.6D-17, r^2= 6.2D+00 + MO Center= 1.8D-12, -2.4D-13, 9.4D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -14.438388 5 C py 151 -14.438388 6 C py - 96 13.980475 5 C s 142 -13.980475 6 C s - 3 9.874282 1 H s 26 9.874282 2 H s - 49 -9.874282 3 H s 72 -9.874282 4 H s - 124 -8.227329 5 C d 2 170 8.227329 6 C d 2 - + 105 -14.438379 5 C py 151 -14.438379 6 C py + 96 13.980455 5 C s 142 -13.980455 6 C s + 3 9.874280 1 H s 26 9.874280 2 H s + 49 -9.874280 3 H s 72 -9.874280 4 H s + 124 -8.227327 5 C d 2 170 8.227327 6 C d 2 + Vector 78 Occ=0.000000D+00 E= 1.012841D+00 Symmetry=b1u - MO Center= -3.2D-14, 3.8D-14, -7.0D-15, r^2= 5.5D+00 + MO Center= -2.3D-14, 4.7D-14, -9.3D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 1.147020 5 C pz 152 1.147020 6 C pz + 106 1.147021 5 C pz 152 1.147021 6 C pz 20 0.888062 1 H d -1 43 0.888062 2 H d -1 66 -0.888062 3 H d -1 89 -0.888062 4 H d -1 - 103 0.823431 5 C pz 149 0.823431 6 C pz + 103 0.823430 5 C pz 149 0.823430 6 C pz 13 -0.663923 1 H pz 36 -0.663923 2 H pz - + Vector 79 Occ=0.000000D+00 E= 1.021600D+00 Symmetry=ag - MO Center= 3.7D-13, -5.5D-12, 6.6D-15, r^2= 6.6D+00 + MO Center= -1.9D-12, -3.7D-12, 9.1D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 13.712463 5 C s 142 13.712463 6 C s + 96 13.712464 5 C s 142 13.712464 6 C s 3 -5.624192 1 H s 26 -5.624192 2 H s 49 -5.624192 3 H s 72 -5.624192 4 H s 124 3.924232 5 C d 2 170 3.924232 6 C d 2 12 3.225287 1 H py 35 3.225287 2 H py - + Vector 80 Occ=0.000000D+00 E= 1.036269D+00 Symmetry=b1g - MO Center= 3.8D-12, -1.0D-13, 4.1D-16, r^2= 8.1D+00 + MO Center= 2.0D-12, 8.1D-13, 1.5D-15, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 16.936523 5 C px 150 -16.936523 6 C px - 120 -6.632609 5 C d -2 166 -6.632609 6 C d -2 - 107 5.420780 5 C px 153 -5.420780 6 C px - 4 -2.833739 1 H s 27 2.833739 2 H s - 50 2.833739 3 H s 73 -2.833739 4 H s - + 104 16.936506 5 C px 150 -16.936506 6 C px + 120 -6.632561 5 C d -2 166 -6.632561 6 C d -2 + 107 5.420764 5 C px 153 -5.420764 6 C px + 4 -2.833727 1 H s 27 2.833727 2 H s + 50 2.833727 3 H s 73 -2.833727 4 H s + Vector 81 Occ=0.000000D+00 E= 1.107246D+00 Symmetry=au - MO Center= -9.0D-13, 1.3D-13, -4.6D-15, r^2= 5.2D+00 + MO Center= -9.8D-13, 1.6D-13, -6.4D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 3.746513 5 C d 1 169 -3.746513 6 C d 1 @@ -1303,189 +1304,189 @@ 59 -2.801727 3 H pz 82 2.801727 4 H pz 22 0.833143 1 H d 1 45 0.833143 2 H d 1 68 -0.833143 3 H d 1 91 -0.833143 4 H d 1 - + Vector 82 Occ=0.000000D+00 E= 1.151976D+00 Symmetry=ag - MO Center= 4.0D-14, 5.2D-12, -1.5D-16, r^2= 5.5D+00 + MO Center= 5.8D-14, 3.1D-13, -1.6D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 8.515628 5 C s 142 8.515628 6 C s - 105 6.629883 5 C py 151 -6.629883 6 C py - 3 -4.277571 1 H s 26 -4.277571 2 H s - 49 -4.277571 3 H s 72 -4.277571 4 H s - 97 2.040236 5 C s 143 2.040236 6 C s - + 96 8.515620 5 C s 142 8.515620 6 C s + 105 6.629881 5 C py 151 -6.629881 6 C py + 3 -4.277568 1 H s 26 -4.277568 2 H s + 49 -4.277568 3 H s 72 -4.277568 4 H s + 97 2.040235 5 C s 143 2.040235 6 C s + Vector 83 Occ=0.000000D+00 E= 1.173532D+00 Symmetry=b2u - MO Center= -4.5D-11, -1.6D-12, 3.0D-16, r^2= 6.2D+00 + MO Center= -4.5D-11, 3.9D-12, 1.9D-15, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 28.320394 5 C s 142 -28.320394 6 C s + 96 28.320398 5 C s 142 -28.320398 6 C s 105 -23.265868 5 C py 151 -23.265868 6 C py - 97 -15.067916 5 C s 143 15.067916 6 C s - 3 14.054253 1 H s 26 14.054253 2 H s - 49 -14.054253 3 H s 72 -14.054253 4 H s - + 97 -15.067902 5 C s 143 15.067902 6 C s + 3 14.054251 1 H s 26 14.054251 2 H s + 49 -14.054251 3 H s 72 -14.054251 4 H s + Vector 84 Occ=0.000000D+00 E= 1.219534D+00 Symmetry=b1g - MO Center= 4.7D-11, 2.6D-12, 3.0D-15, r^2= 6.1D+00 + MO Center= 5.1D-11, -1.3D-12, 5.5D-15, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 63.365796 1 H s 26 -63.365796 2 H s - 49 -63.365796 3 H s 72 63.365796 4 H s + 3 63.365790 1 H s 26 -63.365790 2 H s + 49 -63.365790 3 H s 72 63.365790 4 H s 120 -26.675021 5 C d -2 166 -26.675021 6 C d -2 - 104 -17.399643 5 C px 150 17.399643 6 C px - 11 -11.673443 1 H px 34 -11.673443 2 H px - + 104 -17.399637 5 C px 150 17.399637 6 C px + 11 -11.673442 1 H px 34 -11.673442 2 H px + Vector 85 Occ=0.000000D+00 E= 1.236757D+00 Symmetry=b1u - MO Center= 2.7D-14, -1.3D-13, 1.2D-16, r^2= 3.8D+00 + MO Center= 2.8D-14, -1.2D-13, 1.1D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 0.787205 5 C d -1 167 -0.787205 6 C d -1 135 0.769103 5 C f 0 181 0.769103 6 C f 0 22 -0.623858 1 H d 1 45 0.623858 2 H d 1 68 -0.623858 3 H d 1 91 0.623858 4 H d 1 - 106 0.525770 5 C pz 152 0.525770 6 C pz - + 106 0.525769 5 C pz 152 0.525769 6 C pz + Vector 86 Occ=0.000000D+00 E= 1.297398D+00 Symmetry=b3g - MO Center= -3.2D-14, -2.7D-14, 6.3D-16, r^2= 4.9D+00 + MO Center= -2.2D-14, -2.1D-14, 1.2D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 1.483834 5 C f 2 183 -1.483834 6 C f 2 + 137 1.483835 5 C f 2 183 -1.483835 6 C f 2 116 1.208720 5 C d -1 162 1.208720 6 C d -1 20 1.168072 1 H d -1 43 1.168072 2 H d -1 66 1.168072 3 H d -1 89 1.168072 4 H d -1 106 1.161731 5 C pz 152 -1.161731 6 C pz - + Vector 87 Occ=0.000000D+00 E= 1.303847D+00 Symmetry=ag - MO Center= 3.1D-13, 2.1D-12, 6.8D-17, r^2= 4.3D+00 + MO Center= 3.6D-13, 6.6D-13, -8.0D-17, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 6.310080 5 C s 142 6.310080 6 C s - 2 -2.058177 1 H s 25 -2.058177 2 H s - 48 -2.058177 3 H s 71 -2.058177 4 H s - 3 -1.834065 1 H s 26 -1.834065 2 H s - 49 -1.834065 3 H s 72 -1.834065 4 H s - + 96 6.310082 5 C s 142 6.310082 6 C s + 2 -2.058178 1 H s 25 -2.058178 2 H s + 48 -2.058178 3 H s 71 -2.058178 4 H s + 3 -1.834066 1 H s 26 -1.834066 2 H s + 49 -1.834066 3 H s 72 -1.834066 4 H s + Vector 88 Occ=0.000000D+00 E= 1.334906D+00 Symmetry=b3u - MO Center= 4.5D-13, -1.3D-13, -3.1D-16, r^2= 4.7D+00 + MO Center= 5.5D-14, 1.4D-12, -3.7D-16, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 2.951620 5 C d -2 166 -2.951620 6 C d -2 - 104 2.710331 5 C px 150 2.710331 6 C px - 3 -2.043909 1 H s 26 2.043909 2 H s - 49 -2.043909 3 H s 72 2.043909 4 H s - 136 -1.010788 5 C f 1 182 -1.010788 6 C f 1 - - Vector 89 Occ=0.000000D+00 E= 1.397196D+00 Symmetry=b3g - MO Center= 2.9D-13, 6.6D-13, 3.2D-15, r^2= 4.3D+00 + 120 2.951621 5 C d -2 166 -2.951621 6 C d -2 + 104 2.710338 5 C px 150 2.710338 6 C px + 3 -2.043915 1 H s 26 2.043915 2 H s + 49 -2.043915 3 H s 72 2.043915 4 H s + 136 -1.010787 5 C f 1 182 -1.010787 6 C f 1 + + Vector 89 Occ=0.000000D+00 E= 1.397195D+00 Symmetry=b3g + MO Center= 3.1D-13, 6.4D-13, 1.1D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 7.073965 5 C pz 152 -7.073965 6 C pz - 103 1.757465 5 C pz 149 -1.757465 6 C pz + 103 1.757464 5 C pz 149 -1.757464 6 C pz 116 -1.355295 5 C d -1 162 -1.355295 6 C d -1 121 -1.347775 5 C d -1 167 -1.347775 6 C d -1 137 -1.232825 5 C f 2 183 1.232825 6 C f 2 - + Vector 90 Occ=0.000000D+00 E= 1.406964D+00 Symmetry=b2u - MO Center= 6.4D-13, -2.1D-12, -4.2D-15, r^2= 5.4D+00 + MO Center= -1.0D-11, -3.3D-13, -1.6D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 27.988286 5 C py 151 27.988286 6 C py - 96 -17.107791 5 C s 142 17.107791 6 C s - 3 -13.664034 1 H s 26 -13.664034 2 H s - 49 13.664034 3 H s 72 13.664034 4 H s - 124 5.473840 5 C d 2 170 -5.473840 6 C d 2 - + 96 -17.107806 5 C s 142 17.107806 6 C s + 3 -13.664031 1 H s 26 -13.664031 2 H s + 49 13.664031 3 H s 72 13.664031 4 H s + 124 5.473841 5 C d 2 170 -5.473841 6 C d 2 + Vector 91 Occ=0.000000D+00 E= 1.408262D+00 Symmetry=b1g - MO Center= -5.6D-12, 5.1D-14, 3.6D-17, r^2= 5.5D+00 + MO Center= -7.2D-12, -6.0D-13, 4.6D-17, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 24.025351 1 H s 26 -24.025351 2 H s - 49 -24.025351 3 H s 72 24.025351 4 H s - 104 -12.577827 5 C px 150 12.577827 6 C px - 120 -7.690649 5 C d -2 166 -7.690649 6 C d -2 - 115 3.592450 5 C d -2 161 3.592450 6 C d -2 - - Vector 92 Occ=0.000000D+00 E= 1.427378D+00 Symmetry=b2g - MO Center= 4.0D-14, -3.0D-14, -1.5D-15, r^2= 4.2D+00 + 3 24.025348 1 H s 26 -24.025348 2 H s + 49 -24.025348 3 H s 72 24.025348 4 H s + 104 -12.577820 5 C px 150 12.577820 6 C px + 120 -7.690652 5 C d -2 166 -7.690652 6 C d -2 + 115 3.592451 5 C d -2 161 3.592451 6 C d -2 + + Vector 92 Occ=0.000000D+00 E= 1.427379D+00 Symmetry=b2g + MO Center= 4.0D-14, -4.6D-14, -3.9D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.181130 1 H pz 36 -1.181130 2 H pz - 59 1.181130 3 H pz 82 -1.181130 4 H pz - 123 0.896550 5 C d 1 169 0.896550 6 C d 1 + 13 1.181129 1 H pz 36 -1.181129 2 H pz + 59 1.181129 3 H pz 82 -1.181129 4 H pz + 123 0.896549 5 C d 1 169 0.896549 6 C d 1 20 -0.876496 1 H d -1 43 0.876496 2 H d -1 66 0.876496 3 H d -1 89 -0.876496 4 H d -1 - + Vector 93 Occ=0.000000D+00 E= 1.484936D+00 Symmetry=b1u - MO Center= -2.9D-14, -8.3D-13, -1.1D-15, r^2= 4.2D+00 + MO Center= -1.4D-13, -7.3D-13, -9.3D-17, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 3.223253 5 C pz 152 3.223253 6 C pz - 10 -1.292936 1 H pz 33 -1.292936 2 H pz - 56 -1.292936 3 H pz 79 -1.292936 4 H pz + 10 -1.292937 1 H pz 33 -1.292937 2 H pz + 56 -1.292937 3 H pz 79 -1.292937 4 H pz 13 -1.278857 1 H pz 36 -1.278857 2 H pz 59 -1.278857 3 H pz 82 -1.278857 4 H pz - + Vector 94 Occ=0.000000D+00 E= 1.505755D+00 Symmetry=b3u - MO Center= 7.0D-12, 2.3D-12, 1.6D-15, r^2= 4.3D+00 + MO Center= 3.5D-13, 4.8D-13, 1.1D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 17.558735 1 H s 26 -17.558735 2 H s - 49 17.558735 3 H s 72 -17.558735 4 H s - 104 -16.663772 5 C px 150 -16.663772 6 C px - 2 6.515990 1 H s 25 -6.515990 2 H s - 48 6.515990 3 H s 71 -6.515990 4 H s - + 3 17.558725 1 H s 26 -17.558725 2 H s + 49 17.558725 3 H s 72 -17.558725 4 H s + 104 -16.663765 5 C px 150 -16.663765 6 C px + 2 6.515987 1 H s 25 -6.515987 2 H s + 48 6.515987 3 H s 71 -6.515987 4 H s + Vector 95 Occ=0.000000D+00 E= 1.545224D+00 Symmetry=ag - MO Center= -8.0D-12, -1.8D-12, 5.5D-16, r^2= 4.5D+00 + MO Center= -1.4D-13, -1.7D-13, 1.7D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 16.476449 5 C s 142 16.476449 6 C s - 105 8.202946 5 C py 151 -8.202946 6 C py - 3 -5.796989 1 H s 26 -5.796989 2 H s - 49 -5.796989 3 H s 72 -5.796989 4 H s - 124 5.268525 5 C d 2 170 5.268525 6 C d 2 - + 96 16.476427 5 C s 142 16.476427 6 C s + 105 8.202942 5 C py 151 -8.202942 6 C py + 3 -5.796981 1 H s 26 -5.796981 2 H s + 49 -5.796981 3 H s 72 -5.796981 4 H s + 124 5.268524 5 C d 2 170 5.268524 6 C d 2 + Vector 96 Occ=0.000000D+00 E= 1.579696D+00 Symmetry=b3u - MO Center= -1.5D-13, 3.3D-14, -6.4D-17, r^2= 4.8D+00 + MO Center= 1.7D-12, -1.1D-11, -2.3D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 3.104215 5 C d -2 166 -3.104215 6 C d -2 - 12 -2.175757 1 H py 35 2.175757 2 H py - 58 2.175757 3 H py 81 -2.175757 4 H py - 101 -1.445741 5 C px 147 -1.445741 6 C px + 120 3.104214 5 C d -2 166 -3.104214 6 C d -2 + 12 -2.175758 1 H py 35 2.175758 2 H py + 58 2.175758 3 H py 81 -2.175758 4 H py + 101 -1.445742 5 C px 147 -1.445742 6 C px 9 -1.037369 1 H py 32 1.037369 2 H py - + Vector 97 Occ=0.000000D+00 E= 1.595339D+00 Symmetry=b1g - MO Center= -5.7D-13, -2.0D-12, 5.9D-16, r^2= 4.5D+00 + MO Center= -7.4D-12, 1.3D-11, 7.9D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 18.785507 5 C px 150 -18.785507 6 C px - 3 -12.047539 1 H s 26 12.047539 2 H s - 49 12.047539 3 H s 72 -12.047539 4 H s - 2 -4.433912 1 H s 25 4.433912 2 H s - 48 4.433912 3 H s 71 -4.433912 4 H s - + 104 18.785510 5 C px 150 -18.785510 6 C px + 3 -12.047542 1 H s 26 12.047542 2 H s + 49 12.047542 3 H s 72 -12.047542 4 H s + 2 -4.433911 1 H s 25 4.433911 2 H s + 48 4.433911 3 H s 71 -4.433911 4 H s + Vector 98 Occ=0.000000D+00 E= 1.601870D+00 Symmetry=b1u - MO Center= -2.8D-14, 3.8D-13, -1.8D-15, r^2= 3.3D+00 + MO Center= -2.6D-14, 2.7D-13, -2.9D-15, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 137 1.969155 5 C f 2 183 1.969155 6 C f 2 103 1.224151 5 C pz 149 1.224151 6 C pz 20 0.801587 1 H d -1 43 0.801587 2 H d -1 66 -0.801587 3 H d -1 89 -0.801587 4 H d -1 - 10 -0.691730 1 H pz 33 -0.691730 2 H pz - + 10 -0.691729 1 H pz 33 -0.691729 2 H pz + Vector 99 Occ=0.000000D+00 E= 1.610774D+00 Symmetry=b2u - MO Center= -7.3D-12, -1.2D-11, -1.7D-14, r^2= 5.1D+00 + MO Center= 9.3D-12, 8.6D-12, -1.3D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 31.497283 5 C s 142 -31.497283 6 C s - 3 -13.765455 1 H s 26 -13.765455 2 H s - 49 13.765455 3 H s 72 13.765455 4 H s - 97 13.302946 5 C s 143 -13.302946 6 C s - 105 8.967091 5 C py 151 8.967091 6 C py - + 96 31.497280 5 C s 142 -31.497280 6 C s + 3 -13.765458 1 H s 26 -13.765458 2 H s + 49 13.765458 3 H s 72 13.765458 4 H s + 97 13.302948 5 C s 143 -13.302948 6 C s + 105 8.967097 5 C py 151 8.967097 6 C py + Vector 100 Occ=0.000000D+00 E= 1.643497D+00 Symmetry=b3g - MO Center= -1.2D-13, -5.9D-14, 1.7D-14, r^2= 4.1D+00 + MO Center= -6.9D-14, -4.9D-14, 1.1D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 5.315641 5 C pz 152 -5.315641 6 C pz @@ -1493,69 +1494,69 @@ 116 -1.954867 5 C d -1 162 -1.954867 6 C d -1 135 -1.393789 5 C f 0 181 1.393789 6 C f 0 137 0.985428 5 C f 2 183 -0.985428 6 C f 2 - + Vector 101 Occ=0.000000D+00 E= 1.677931D+00 Symmetry=ag - MO Center= -1.4D-13, 9.6D-12, 2.1D-15, r^2= 5.4D+00 + MO Center= 2.7D-12, -9.8D-12, 2.6D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 38.582062 5 C s 142 38.582062 6 C s - 3 -14.593483 1 H s 26 -14.593483 2 H s - 49 -14.593483 3 H s 72 -14.593483 4 H s - 2 -11.480835 1 H s 25 -11.480835 2 H s - 48 -11.480835 3 H s 71 -11.480835 4 H s - + 96 38.582077 5 C s 142 38.582077 6 C s + 3 -14.593488 1 H s 26 -14.593488 2 H s + 49 -14.593488 3 H s 72 -14.593488 4 H s + 2 -11.480839 1 H s 25 -11.480839 2 H s + 48 -11.480839 3 H s 71 -11.480839 4 H s + Vector 102 Occ=0.000000D+00 E= 1.724719D+00 Symmetry=b2u - MO Center= -2.9D-14, 1.2D-12, 7.2D-16, r^2= 4.3D+00 + MO Center= -6.2D-12, 1.4D-12, 1.2D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 41.221382 5 C s 142 -41.221382 6 C s - 97 18.996188 5 C s 143 -18.996188 6 C s - 105 -16.890785 5 C py 151 -16.890785 6 C py - 102 -3.755569 5 C py 108 -3.754472 5 C py - 148 -3.755569 6 C py 154 -3.754472 6 C py - + 96 41.221378 5 C s 142 -41.221378 6 C s + 97 18.996183 5 C s 143 -18.996183 6 C s + 105 -16.890779 5 C py 151 -16.890779 6 C py + 102 -3.755568 5 C py 108 -3.754470 5 C py + 148 -3.755568 6 C py 154 -3.754470 6 C py + Vector 103 Occ=0.000000D+00 E= 1.746638D+00 Symmetry=b3u - MO Center= 3.4D-12, -8.6D-13, 3.3D-16, r^2= 4.3D+00 + MO Center= -1.6D-12, 9.4D-13, 5.0D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.299056 1 H s 26 -7.299056 2 H s - 49 7.299056 3 H s 72 -7.299056 4 H s - 2 5.400744 1 H s 25 -5.400744 2 H s - 48 5.400744 3 H s 71 -5.400744 4 H s - 104 -4.671640 5 C px 150 -4.671640 6 C px - + 3 7.299065 1 H s 26 -7.299065 2 H s + 49 7.299065 3 H s 72 -7.299065 4 H s + 2 5.400748 1 H s 25 -5.400748 2 H s + 48 5.400748 3 H s 71 -5.400748 4 H s + 104 -4.671648 5 C px 150 -4.671648 6 C px + Vector 104 Occ=0.000000D+00 E= 1.868382D+00 Symmetry=b2u - MO Center= -7.9D-13, 8.8D-13, -2.9D-16, r^2= 4.6D+00 + MO Center= 5.1D-12, 3.9D-12, 4.7D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 22.571769 5 C py 151 22.571769 6 C py + 105 22.571776 5 C py 151 22.571776 6 C py 3 -17.007739 1 H s 26 -17.007739 2 H s 49 17.007739 3 H s 72 17.007739 4 H s - 97 16.090844 5 C s 143 -16.090844 6 C s - 124 10.494075 5 C d 2 170 -10.494075 6 C d 2 - + 97 16.090837 5 C s 143 -16.090837 6 C s + 124 10.494076 5 C d 2 170 -10.494076 6 C d 2 + Vector 105 Occ=0.000000D+00 E= 1.868942D+00 Symmetry=au - MO Center= 2.7D-14, 1.2D-12, -3.2D-15, r^2= 4.2D+00 + MO Center= 7.8D-15, 2.6D-12, -4.8D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 4.496980 5 C f -2 179 4.496980 6 C f -2 123 4.383421 5 C d 1 169 -4.383421 6 C d 1 13 2.166247 1 H pz 36 -2.166247 2 H pz 59 -2.166247 3 H pz 82 2.166247 4 H pz - 10 -1.773523 1 H pz 33 1.773523 2 H pz - + 10 -1.773521 1 H pz 33 1.773521 2 H pz + Vector 106 Occ=0.000000D+00 E= 1.884921D+00 Symmetry=ag - MO Center= -2.8D-12, -1.2D-12, 2.9D-16, r^2= 4.1D+00 + MO Center= -2.6D-12, -3.7D-13, 4.1D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 11.470025 5 C s 142 11.470025 6 C s - 2 -3.996747 1 H s 25 -3.996747 2 H s - 48 -3.996747 3 H s 71 -3.996747 4 H s - 124 4.005699 5 C d 2 170 4.005699 6 C d 2 - 3 -3.616339 1 H s 26 -3.616339 2 H s - + 96 11.470009 5 C s 142 11.470009 6 C s + 2 -3.996743 1 H s 25 -3.996743 2 H s + 48 -3.996743 3 H s 71 -3.996743 4 H s + 124 4.005698 5 C d 2 170 4.005698 6 C d 2 + 3 -3.616334 1 H s 26 -3.616334 2 H s + Vector 107 Occ=0.000000D+00 E= 1.887787D+00 Symmetry=b2g - MO Center= -5.4D-14, -5.9D-12, -8.4D-17, r^2= 4.0D+00 + MO Center= 2.6D-14, -2.4D-12, 3.1D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.942375 5 C d 1 164 2.942375 6 C d 1 @@ -1563,59 +1564,59 @@ 56 2.496840 3 H pz 79 -2.496840 4 H pz 133 -1.783450 5 C f -2 179 1.783450 6 C f -2 22 1.007636 1 H d 1 45 1.007636 2 H d 1 - + Vector 108 Occ=0.000000D+00 E= 1.905095D+00 Symmetry=au - MO Center= 1.0D-12, 4.8D-12, 6.6D-15, r^2= 4.0D+00 + MO Center= 1.1D-12, 1.8D-14, 4.8D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 2.637006 5 C d 1 164 -2.637006 6 C d 1 - 10 2.332248 1 H pz 33 -2.332248 2 H pz - 56 -2.332248 3 H pz 79 2.332248 4 H pz - 133 -1.225373 5 C f -2 179 -1.225373 6 C f -2 - 22 0.957245 1 H d 1 45 0.957245 2 H d 1 - + 118 2.637005 5 C d 1 164 -2.637005 6 C d 1 + 10 2.332249 1 H pz 33 -2.332249 2 H pz + 56 -2.332249 3 H pz 79 2.332249 4 H pz + 133 -1.225376 5 C f -2 179 -1.225376 6 C f -2 + 22 0.957246 1 H d 1 45 0.957246 2 H d 1 + Vector 109 Occ=0.000000D+00 E= 1.919690D+00 Symmetry=b1g - MO Center= 5.8D-12, -1.1D-12, -7.1D-15, r^2= 4.4D+00 + MO Center= 1.5D-11, -1.2D-12, 1.8D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 46.218007 1 H s 26 -46.218007 2 H s - 49 -46.218007 3 H s 72 46.218007 4 H s - 104 -29.422509 5 C px 150 29.422509 6 C px - 120 -13.844738 5 C d -2 166 -13.844738 6 C d -2 - 11 -7.845751 1 H px 34 -7.845751 2 H px - + 3 46.218000 1 H s 26 -46.218000 2 H s + 49 -46.218000 3 H s 72 46.218000 4 H s + 104 -29.422505 5 C px 150 29.422505 6 C px + 120 -13.844736 5 C d -2 166 -13.844736 6 C d -2 + 11 -7.845750 1 H px 34 -7.845750 2 H px + Vector 110 Occ=0.000000D+00 E= 2.045912D+00 Symmetry=b1g - MO Center= -6.4D-12, -1.1D-11, 3.1D-15, r^2= 5.6D+00 + MO Center= -1.8D-12, -7.0D-13, 1.8D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 53.101912 1 H s 26 -53.101912 2 H s - 49 -53.101912 3 H s 72 53.101912 4 H s - 120 -27.271036 5 C d -2 166 -27.271036 6 C d -2 - 115 -12.249277 5 C d -2 161 -12.249277 6 C d -2 - 2 11.283859 1 H s 25 -11.283859 2 H s - + 3 53.101906 1 H s 26 -53.101906 2 H s + 49 -53.101906 3 H s 72 53.101906 4 H s + 120 -27.271028 5 C d -2 166 -27.271028 6 C d -2 + 115 -12.249275 5 C d -2 161 -12.249275 6 C d -2 + 2 11.283858 1 H s 25 -11.283858 2 H s + Vector 111 Occ=0.000000D+00 E= 2.073585D+00 Symmetry=b2u - MO Center= 1.2D-11, 9.7D-13, 4.2D-17, r^2= 4.2D+00 + MO Center= -4.2D-12, -3.5D-12, -4.2D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 17.110766 5 C s 142 -17.110766 6 C s - 105 -12.538156 5 C py 151 -12.538156 6 C py - 124 -3.920783 5 C d 2 170 3.920783 6 C d 2 - 3 3.594833 1 H s 26 3.594833 2 H s - 49 -3.594833 3 H s 72 -3.594833 4 H s - + 96 17.110763 5 C s 142 -17.110763 6 C s + 105 -12.538142 5 C py 151 -12.538142 6 C py + 124 -3.920781 5 C d 2 170 3.920781 6 C d 2 + 3 3.594825 1 H s 26 3.594825 2 H s + 49 -3.594825 3 H s 72 -3.594825 4 H s + Vector 112 Occ=0.000000D+00 E= 2.099982D+00 Symmetry=b3u - MO Center= -3.0D-13, 1.0D-11, 3.4D-16, r^2= 4.8D+00 + MO Center= 1.1D-12, -9.2D-13, 5.3D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -7.619859 5 C px 150 -7.619859 6 C px - 3 7.238603 1 H s 26 -7.238603 2 H s - 49 7.238603 3 H s 72 -7.238603 4 H s - 138 -7.173109 5 C f 3 184 -7.173109 6 C f 3 - 2 4.894330 1 H s 25 -4.894330 2 H s - + 104 -7.619857 5 C px 150 -7.619857 6 C px + 3 7.238601 1 H s 26 -7.238601 2 H s + 49 7.238601 3 H s 72 -7.238601 4 H s + 138 -7.173108 5 C f 3 184 -7.173108 6 C f 3 + 2 4.894329 1 H s 25 -4.894329 2 H s + Vector 113 Occ=0.000000D+00 E= 2.142873D+00 Symmetry=b3g - MO Center= -1.2D-12, 1.1D-13, 5.2D-16, r^2= 4.1D+00 + MO Center= -1.2D-12, -3.2D-14, 6.4D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 4.857350 5 C d -1 162 4.857350 6 C d -1 @@ -1623,89 +1624,89 @@ 10 -2.777954 1 H pz 33 -2.777954 2 H pz 56 2.777954 3 H pz 79 2.777954 4 H pz 13 -1.397570 1 H pz 36 -1.397570 2 H pz - + Vector 114 Occ=0.000000D+00 E= 2.216154D+00 Symmetry=b1g - MO Center= 1.1D-13, 4.2D-13, 5.4D-17, r^2= 3.9D+00 + MO Center= 3.1D-13, 9.0D-13, -2.1D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 9.885235 1 H s 25 -9.885235 2 H s - 48 -9.885235 3 H s 71 9.885235 4 H s - 115 -8.973294 5 C d -2 161 -8.973294 6 C d -2 + 2 9.885238 1 H s 25 -9.885238 2 H s + 48 -9.885238 3 H s 71 9.885238 4 H s + 115 -8.973297 5 C d -2 161 -8.973297 6 C d -2 104 -7.132870 5 C px 150 7.132870 6 C px - 120 4.805043 5 C d -2 166 4.805043 6 C d -2 - + 120 4.805037 5 C d -2 166 4.805037 6 C d -2 + Vector 115 Occ=0.000000D+00 E= 2.296798D+00 Symmetry=ag - MO Center= -3.1D-13, 8.3D-14, -1.8D-16, r^2= 4.0D+00 + MO Center= -7.1D-13, 4.1D-13, -8.2D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 16.387685 5 C s 142 16.387685 6 C s - 3 -6.027764 1 H s 26 -6.027764 2 H s - 49 -6.027764 3 H s 72 -6.027764 4 H s - 105 5.339396 5 C py 151 -5.339396 6 C py - 2 -5.247612 1 H s 25 -5.247612 2 H s - + 96 16.387675 5 C s 142 16.387675 6 C s + 3 -6.027760 1 H s 26 -6.027760 2 H s + 49 -6.027760 3 H s 72 -6.027760 4 H s + 105 5.339393 5 C py 151 -5.339393 6 C py + 2 -5.247609 1 H s 25 -5.247609 2 H s + Vector 116 Occ=0.000000D+00 E= 2.388810D+00 Symmetry=b2u - MO Center= -1.9D-12, 6.6D-13, -1.0D-17, r^2= 3.8D+00 + MO Center= 5.8D-13, 5.5D-14, 1.9D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 8.841544 5 C py 151 8.841544 6 C py - 119 -6.664046 5 C d 2 165 6.664046 6 C d 2 - 102 -4.865024 5 C py 148 -4.865024 6 C py + 105 8.841543 5 C py 151 8.841543 6 C py + 119 -6.664047 5 C d 2 165 6.664047 6 C d 2 + 102 -4.865025 5 C py 148 -4.865025 6 C py 132 4.375223 5 C f -3 178 4.375223 6 C f -3 - 96 4.234239 5 C s 142 -4.234239 6 C s - + 96 4.234238 5 C s 142 -4.234238 6 C s + Vector 117 Occ=0.000000D+00 E= 2.561066D+00 Symmetry=b1u - MO Center= -3.7D-14, 6.5D-14, -2.5D-16, r^2= 2.2D+00 + MO Center= -1.1D-14, 1.1D-13, 2.3D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 2.033262 5 C pz 149 2.033262 6 C pz 10 -0.917137 1 H pz 33 -0.917137 2 H pz 56 -0.917137 3 H pz 79 -0.917137 4 H pz - 106 0.900137 5 C pz 152 0.900137 6 C pz + 106 0.900138 5 C pz 152 0.900138 6 C pz 100 -0.804730 5 C pz 146 -0.804730 6 C pz - + Vector 118 Occ=0.000000D+00 E= 2.714619D+00 Symmetry=ag - MO Center= -5.2D-12, -8.9D-14, 9.3D-17, r^2= 1.9D+00 + MO Center= -7.3D-12, -7.3D-14, 9.9D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.015207 5 C py 148 -1.015207 6 C py + 102 1.015208 5 C py 148 -1.015208 6 C py 97 0.804844 5 C s 143 0.804844 6 C s - 105 0.731083 5 C py 151 -0.731083 6 C py + 105 0.731082 5 C py 151 -0.731082 6 C py 12 -0.603840 1 H py 35 -0.603840 2 H py 58 0.603840 3 H py 81 0.603840 4 H py - + Vector 119 Occ=0.000000D+00 E= 2.719795D+00 Symmetry=b3u - MO Center= 5.5D-12, 1.5D-12, -1.9D-16, r^2= 2.9D+00 + MO Center= 7.0D-12, 1.6D-12, -8.3D-17, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.400286 1 H s 26 -7.400286 2 H s - 49 7.400286 3 H s 72 -7.400286 4 H s - 104 -6.597812 5 C px 150 -6.597812 6 C px - 2 4.198131 1 H s 25 -4.198131 2 H s - 48 4.198131 3 H s 71 -4.198131 4 H s - - Vector 120 Occ=0.000000D+00 E= 2.918378D+00 Symmetry=b3g - MO Center= 9.2D-15, 8.1D-14, -1.9D-16, r^2= 1.8D+00 + 3 7.400284 1 H s 26 -7.400284 2 H s + 49 7.400284 3 H s 72 -7.400284 4 H s + 104 -6.597810 5 C px 150 -6.597810 6 C px + 2 4.198130 1 H s 25 -4.198130 2 H s + 48 4.198130 3 H s 71 -4.198130 4 H s + + Vector 120 Occ=0.000000D+00 E= 2.918377D+00 Symmetry=b3g + MO Center= 8.1D-15, 8.8D-14, -5.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 1.989992 5 C pz 149 -1.989992 6 C pz 106 1.053784 5 C pz 152 -1.053784 6 C pz 137 -0.829129 5 C f 2 183 0.829129 6 C f 2 - 100 -0.693763 5 C pz 146 0.693763 6 C pz + 100 -0.693764 5 C pz 146 0.693764 6 C pz 135 -0.654963 5 C f 0 181 0.654963 6 C f 0 - + Vector 121 Occ=0.000000D+00 E= 2.942708D+00 Symmetry=ag - MO Center= -2.0D-14, 4.0D-14, -7.5D-16, r^2= 1.8D+00 + MO Center= 3.0D-14, -5.0D-14, -6.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 1.275190 5 C f -3 178 -1.275190 6 C f -3 + 132 1.275189 5 C f -3 178 -1.275189 6 C f -3 95 -0.989790 5 C s 141 -0.989790 6 C s - 94 -0.935591 5 C s 140 -0.935591 6 C s + 94 -0.935590 5 C s 140 -0.935590 6 C s 102 -0.896633 5 C py 148 0.896633 6 C py 124 0.871030 5 C d 2 170 0.871030 6 C d 2 - + Vector 122 Occ=0.000000D+00 E= 2.951720D+00 Symmetry=b1u - MO Center= 3.7D-16, -1.8D-13, 7.4D-16, r^2= 1.4D+00 + MO Center= 1.5D-14, -1.3D-13, 5.7D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 1.386599 5 C pz 149 1.386599 6 C pz @@ -1713,19 +1714,19 @@ 116 0.842335 5 C d -1 162 -0.842335 6 C d -1 111 -0.679996 5 C d -1 157 0.679996 6 C d -1 10 -0.423184 1 H pz 33 -0.423184 2 H pz - + Vector 123 Occ=0.000000D+00 E= 2.976639D+00 Symmetry=b1g - MO Center= -5.9D-14, -9.9D-13, 1.2D-16, r^2= 2.7D+00 + MO Center= 2.6D-14, -9.1D-13, -5.9D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 6.876209 5 C px 150 -6.876209 6 C px + 104 6.876206 5 C px 150 -6.876206 6 C px 120 -4.317257 5 C d -2 166 -4.317257 6 C d -2 - 3 2.407360 1 H s 26 -2.407360 2 H s - 49 -2.407360 3 H s 72 2.407360 4 H s - 115 -1.655042 5 C d -2 161 -1.655042 6 C d -2 - + 3 2.407364 1 H s 26 -2.407364 2 H s + 49 -2.407364 3 H s 72 2.407364 4 H s + 115 -1.655043 5 C d -2 161 -1.655043 6 C d -2 + Vector 124 Occ=0.000000D+00 E= 2.983830D+00 Symmetry=b2g - MO Center= -2.7D-14, -2.5D-14, 2.3D-16, r^2= 1.7D+00 + MO Center= -4.5D-14, -2.4D-14, 1.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.242753 5 C d 1 164 1.242753 6 C d 1 @@ -1733,19 +1734,19 @@ 10 0.509722 1 H pz 33 -0.509722 2 H pz 56 0.509722 3 H pz 79 -0.509722 4 H pz 133 -0.459312 5 C f -2 179 0.459312 6 C f -2 - + Vector 125 Occ=0.000000D+00 E= 3.056879D+00 Symmetry=b2u - MO Center= 6.3D-13, -2.7D-13, 1.2D-16, r^2= 3.3D+00 + MO Center= 8.0D-14, -4.1D-14, 1.3D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 8.473105 5 C py 151 8.473105 6 C py - 3 -3.678128 1 H s 26 -3.678128 2 H s - 49 3.678128 3 H s 72 3.678128 4 H s - 96 -3.490988 5 C s 132 3.492352 5 C f -3 - 142 3.490988 6 C s 178 3.492352 6 C f -3 - + 105 8.473096 5 C py 151 8.473096 6 C py + 3 -3.678124 1 H s 26 -3.678124 2 H s + 49 3.678124 3 H s 72 3.678124 4 H s + 96 -3.490979 5 C s 132 3.492352 5 C f -3 + 142 3.490979 6 C s 178 3.492352 6 C f -3 + Vector 126 Occ=0.000000D+00 E= 3.117573D+00 Symmetry=au - MO Center= -4.3D-14, -1.9D-14, -7.6D-16, r^2= 2.1D+00 + MO Center= -5.6D-14, -5.8D-14, -1.2D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 1.267890 5 C d 1 169 -1.267890 6 C d 1 @@ -1753,19 +1754,19 @@ 13 0.763207 1 H pz 36 -0.763207 2 H pz 59 -0.763207 3 H pz 82 0.763207 4 H pz 113 0.556388 5 C d 1 159 -0.556388 6 C d 1 - + Vector 127 Occ=0.000000D+00 E= 3.155321D+00 Symmetry=b2g - MO Center= 5.3D-14, 3.3D-14, 8.5D-16, r^2= 1.9D+00 + MO Center= 3.0D-14, 5.5D-14, 9.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.833932 5 C d 1 164 0.833932 6 C d 1 + 118 0.833933 5 C d 1 164 0.833933 6 C d 1 126 -0.796525 5 C f -2 172 0.796525 6 C f -2 10 0.640407 1 H pz 33 -0.640407 2 H pz 56 0.640407 3 H pz 79 -0.640407 4 H pz 22 0.373624 1 H d 1 45 0.373624 2 H d 1 - + Vector 128 Occ=0.000000D+00 E= 3.168746D+00 Symmetry=b1u - MO Center= -5.4D-14, 9.4D-14, -4.4D-17, r^2= 1.9D+00 + MO Center= -7.8D-15, 8.4D-14, -1.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.920499 5 C pz 149 0.920499 6 C pz @@ -1773,49 +1774,49 @@ 128 -0.661323 5 C f 0 174 -0.661323 6 C f 0 10 -0.614629 1 H pz 33 -0.614629 2 H pz 56 -0.614629 3 H pz 79 -0.614629 4 H pz - + Vector 129 Occ=0.000000D+00 E= 3.173081D+00 Symmetry=b3u - MO Center= -6.5D-13, 3.4D-13, -8.2D-16, r^2= 2.1D+00 + MO Center= -2.0D-13, -1.8D-13, -8.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -5.457251 5 C px 150 -5.457251 6 C px - 3 5.427088 1 H s 26 -5.427088 2 H s - 49 5.427088 3 H s 72 -5.427088 4 H s - 2 4.254454 1 H s 25 -4.254454 2 H s - 48 4.254454 3 H s 71 -4.254454 4 H s - + 104 -5.457239 5 C px 150 -5.457239 6 C px + 3 5.427076 1 H s 26 -5.427076 2 H s + 49 5.427076 3 H s 72 -5.427076 4 H s + 2 4.254445 1 H s 25 -4.254445 2 H s + 48 4.254445 3 H s 71 -4.254445 4 H s + Vector 130 Occ=0.000000D+00 E= 3.263821D+00 Symmetry=ag - MO Center= 1.0D-12, -5.3D-12, 2.8D-16, r^2= 2.1D+00 + MO Center= 8.0D-13, -4.8D-12, 1.9D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.934854 5 C py 151 -2.934854 6 C py - 119 2.498214 5 C d 2 165 2.498214 6 C d 2 - 102 -2.039955 5 C py 148 2.039955 6 C py - 124 1.657250 5 C d 2 170 1.657250 6 C d 2 - 8 -1.045582 1 H px 31 1.045582 2 H px - + 105 2.934856 5 C py 151 -2.934856 6 C py + 119 2.498215 5 C d 2 165 2.498215 6 C d 2 + 102 -2.039954 5 C py 148 2.039954 6 C py + 124 1.657251 5 C d 2 170 1.657251 6 C d 2 + 8 -1.045581 1 H px 31 1.045581 2 H px + Vector 131 Occ=0.000000D+00 E= 3.294970D+00 Symmetry=b3g - MO Center= 8.8D-14, -1.3D-13, 7.1D-17, r^2= 2.2D+00 + MO Center= 4.9D-14, -7.5D-14, 2.1D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 3.556920 5 C pz 152 -3.556920 6 C pz + 106 3.556921 5 C pz 152 -3.556921 6 C pz 103 2.487022 5 C pz 149 -2.487022 6 C pz 116 -2.057573 5 C d -1 162 -2.057573 6 C d -1 137 -1.083664 5 C f 2 183 1.083664 6 C f 2 121 -0.838904 5 C d -1 167 -0.838904 6 C d -1 - + Vector 132 Occ=0.000000D+00 E= 3.302628D+00 Symmetry=b2u - MO Center= -3.3D-12, 4.9D-12, 6.0D-16, r^2= 2.8D+00 + MO Center= -4.6D-13, 5.6D-12, -6.7D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 31.371506 5 C s 142 -31.371506 6 C s + 96 31.371516 5 C s 142 -31.371516 6 C s 105 -23.628958 5 C py 151 -23.628958 6 C py - 3 9.541568 1 H s 26 9.541568 2 H s - 49 -9.541568 3 H s 72 -9.541568 4 H s - 102 -6.997990 5 C py 148 -6.997990 6 C py - - Vector 133 Occ=0.000000D+00 E= 3.394283D+00 Symmetry=b1u - MO Center= -7.2D-15, -2.6D-14, 1.7D-16, r^2= 2.3D+00 + 3 9.541565 1 H s 26 9.541565 2 H s + 49 -9.541565 3 H s 72 -9.541565 4 H s + 102 -6.997987 5 C py 148 -6.997987 6 C py + + Vector 133 Occ=0.000000D+00 E= 3.394282D+00 Symmetry=b1u + MO Center= -5.1D-15, -6.5D-15, 1.9D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 137 0.666533 5 C f 2 183 0.666533 6 C f 2 @@ -1823,79 +1824,79 @@ 116 -0.427457 5 C d -1 162 0.427457 6 C d -1 111 0.354604 5 C d -1 121 0.353331 5 C d -1 157 -0.354604 6 C d -1 167 -0.353331 6 C d -1 - + Vector 134 Occ=0.000000D+00 E= 3.398186D+00 Symmetry=b3u - MO Center= 2.6D-14, -1.4D-13, 5.8D-17, r^2= 2.3D+00 + MO Center= 2.0D-12, -4.8D-13, -6.7D-18, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 3.056784 5 C px 150 3.056784 6 C px - 3 -2.636132 1 H s 26 2.636132 2 H s - 49 -2.636132 3 H s 72 2.636132 4 H s - 101 1.756851 5 C px 147 1.756851 6 C px - 2 -1.020569 1 H s 25 1.020569 2 H s - + 104 3.056737 5 C px 150 3.056737 6 C px + 3 -2.636080 1 H s 26 2.636080 2 H s + 49 -2.636080 3 H s 72 2.636080 4 H s + 101 1.756816 5 C px 147 1.756816 6 C px + 2 -1.020528 1 H s 25 1.020528 2 H s + Vector 135 Occ=0.000000D+00 E= 3.417741D+00 Symmetry=ag - MO Center= -1.2D-13, 6.2D-13, 1.9D-16, r^2= 2.7D+00 + MO Center= -3.7D-12, -5.3D-13, -2.9D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 9.573990 5 C s 142 9.573990 6 C s - 2 -3.438129 1 H s 25 -3.438129 2 H s - 48 -3.438129 3 H s 71 -3.438129 4 H s - 3 -3.384096 1 H s 26 -3.384096 2 H s - 49 -3.384096 3 H s 72 -3.384096 4 H s - + 96 9.573970 5 C s 142 9.573970 6 C s + 2 -3.438123 1 H s 25 -3.438123 2 H s + 48 -3.438123 3 H s 71 -3.438123 4 H s + 3 -3.384090 1 H s 26 -3.384090 2 H s + 49 -3.384090 3 H s 72 -3.384090 4 H s + Vector 136 Occ=0.000000D+00 E= 3.438142D+00 Symmetry=b3u - MO Center= -9.6D-14, 3.6D-12, 1.1D-16, r^2= 2.5D+00 + MO Center= 1.4D-12, 1.1D-12, 1.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 9.174568 1 H s 26 -9.174568 2 H s - 49 9.174568 3 H s 72 -9.174568 4 H s - 104 -8.502788 5 C px 150 -8.502788 6 C px - 2 7.042162 1 H s 25 -7.042162 2 H s - 48 7.042162 3 H s 71 -7.042162 4 H s - + 3 9.174590 1 H s 26 -9.174590 2 H s + 49 9.174590 3 H s 72 -9.174590 4 H s + 104 -8.502812 5 C px 150 -8.502812 6 C px + 2 7.042174 1 H s 25 -7.042174 2 H s + 48 7.042174 3 H s 71 -7.042174 4 H s + Vector 137 Occ=0.000000D+00 E= 3.486172D+00 Symmetry=b3g - MO Center= -5.2D-15, 1.1D-13, 1.9D-16, r^2= 2.1D+00 + MO Center= -9.3D-16, 7.8D-14, -6.4D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.835452 5 C d -1 162 3.835452 6 C d -1 - 106 -2.331781 5 C pz 152 2.331781 6 C pz + 106 -2.331780 5 C pz 152 2.331780 6 C pz 103 -2.040555 5 C pz 149 2.040555 6 C pz 121 0.764777 5 C d -1 167 0.764777 6 C d -1 130 0.691804 5 C f 2 176 -0.691804 6 C f 2 - + Vector 138 Occ=0.000000D+00 E= 3.528384D+00 Symmetry=ag - MO Center= 3.0D-13, -1.3D-12, 1.3D-16, r^2= 2.2D+00 + MO Center= 6.4D-14, 2.7D-13, 8.1D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 20.453021 5 C s 142 20.453021 6 C s - 2 -6.642540 1 H s 25 -6.642540 2 H s - 48 -6.642540 3 H s 71 -6.642540 4 H s - 3 -6.523789 1 H s 26 -6.523789 2 H s - 49 -6.523789 3 H s 72 -6.523789 4 H s - + 96 20.453030 5 C s 142 20.453030 6 C s + 2 -6.642544 1 H s 25 -6.642544 2 H s + 48 -6.642544 3 H s 71 -6.642544 4 H s + 3 -6.523792 1 H s 26 -6.523792 2 H s + 49 -6.523792 3 H s 72 -6.523792 4 H s + Vector 139 Occ=0.000000D+00 E= 3.528767D+00 Symmetry=b1g - MO Center= 1.2D-12, -3.7D-12, 9.8D-16, r^2= 2.5D+00 + MO Center= -1.1D-12, 8.2D-13, 1.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 28.733600 1 H s 26 -28.733600 2 H s - 49 -28.733600 3 H s 72 28.733600 4 H s - 104 -18.943742 5 C px 150 18.943742 6 C px - 2 10.369331 1 H s 25 -10.369331 2 H s - 48 -10.369331 3 H s 71 10.369331 4 H s - + 3 28.733569 1 H s 26 -28.733569 2 H s + 49 -28.733569 3 H s 72 28.733569 4 H s + 104 -18.943720 5 C px 150 18.943720 6 C px + 2 10.369320 1 H s 25 -10.369320 2 H s + 48 -10.369320 3 H s 71 10.369320 4 H s + Vector 140 Occ=0.000000D+00 E= 3.565814D+00 Symmetry=b2u - MO Center= -1.8D-13, 1.4D-13, -3.4D-16, r^2= 1.9D+00 + MO Center= -5.4D-13, 9.5D-14, 1.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 15.860446 5 C s 142 -15.860446 6 C s - 97 10.025750 5 C s 143 -10.025750 6 C s - 3 -4.850424 1 H s 26 -4.850424 2 H s - 49 4.850424 3 H s 72 4.850424 4 H s - 2 -4.818473 1 H s 25 -4.818473 2 H s - + 96 15.860433 5 C s 142 -15.860433 6 C s + 97 10.025753 5 C s 143 -10.025753 6 C s + 3 -4.850427 1 H s 26 -4.850427 2 H s + 49 4.850427 3 H s 72 4.850427 4 H s + 2 -4.818470 1 H s 25 -4.818470 2 H s + Vector 141 Occ=0.000000D+00 E= 3.692240D+00 Symmetry=b2g - MO Center= 5.2D-15, 5.4D-14, 5.1D-17, r^2= 3.0D+00 + MO Center= 8.1D-15, 6.4D-14, 8.1D-17, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.455936 1 H d -1 38 -0.455936 2 H d -1 @@ -1903,19 +1904,19 @@ 123 0.453570 5 C d 1 169 0.453570 6 C d 1 13 0.435720 1 H pz 36 -0.435720 2 H pz 59 0.435720 3 H pz 82 -0.435720 4 H pz - + Vector 142 Occ=0.000000D+00 E= 3.693464D+00 Symmetry=b1g - MO Center= 1.4D-12, 4.3D-14, 5.4D-16, r^2= 2.6D+00 + MO Center= 1.1D-13, -7.0D-13, 3.4D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 23.394344 1 H s 26 -23.394344 2 H s - 49 -23.394344 3 H s 72 23.394344 4 H s - 104 -15.107710 5 C px 150 15.107710 6 C px - 120 -7.613443 5 C d -2 166 -7.613443 6 C d -2 - 115 -5.787825 5 C d -2 161 -5.787825 6 C d -2 - + 3 23.394389 1 H s 26 -23.394389 2 H s + 49 -23.394389 3 H s 72 23.394389 4 H s + 104 -15.107736 5 C px 150 15.107736 6 C px + 120 -7.613456 5 C d -2 166 -7.613456 6 C d -2 + 115 -5.787833 5 C d -2 161 -5.787833 6 C d -2 + Vector 143 Occ=0.000000D+00 E= 3.759431D+00 Symmetry=b3u - MO Center= -5.7D-14, -4.3D-13, 6.3D-17, r^2= 2.8D+00 + MO Center= -2.6D-13, 8.7D-13, 3.9D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.802096 5 C px 147 5.802096 6 C px @@ -1923,19 +1924,19 @@ 48 -2.606416 3 H s 71 2.606416 4 H s 9 1.948693 1 H py 32 -1.948693 2 H py 55 -1.948693 3 H py 78 1.948693 4 H py - + Vector 144 Occ=0.000000D+00 E= 3.780095D+00 Symmetry=b2u - MO Center= -1.3D-12, 6.7D-13, -3.1D-16, r^2= 2.3D+00 + MO Center= 1.1D-12, 4.5D-13, 1.8D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.831045 5 C py 148 8.831045 6 C py - 119 5.408024 5 C d 2 165 -5.408024 6 C d 2 - 97 -5.268217 5 C s 143 5.268217 6 C s - 2 -3.911057 1 H s 25 -3.911057 2 H s - 48 3.911057 3 H s 71 3.911057 4 H s - + 102 8.831049 5 C py 148 8.831049 6 C py + 119 5.408028 5 C d 2 165 -5.408028 6 C d 2 + 97 -5.268211 5 C s 143 5.268211 6 C s + 2 -3.911060 1 H s 25 -3.911060 2 H s + 48 3.911060 3 H s 71 3.911060 4 H s + Vector 145 Occ=0.000000D+00 E= 3.794814D+00 Symmetry=au - MO Center= 1.5D-13, -7.4D-14, -1.4D-16, r^2= 2.3D+00 + MO Center= 7.5D-14, -9.6D-14, 2.7D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.270937 5 C d 1 164 -2.270937 6 C d 1 @@ -1943,39 +1944,39 @@ 123 1.147635 5 C d 1 169 -1.147635 6 C d 1 13 0.731374 1 H pz 36 -0.731374 2 H pz 59 -0.731374 3 H pz 82 0.731374 4 H pz - + Vector 146 Occ=0.000000D+00 E= 3.852083D+00 Symmetry=ag - MO Center= -4.8D-13, 5.8D-13, 4.8D-17, r^2= 2.7D+00 + MO Center= -2.1D-13, -2.9D-14, 1.7D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 4.846128 5 C s 142 4.846128 6 C s + 96 4.846132 5 C s 142 4.846132 6 C s 119 1.898343 5 C d 2 165 1.898343 6 C d 2 105 1.778794 5 C py 151 -1.778794 6 C py - 3 -1.747813 1 H s 26 -1.747813 2 H s - 49 -1.747813 3 H s 72 -1.747813 4 H s - + 3 -1.747815 1 H s 26 -1.747815 2 H s + 49 -1.747815 3 H s 72 -1.747815 4 H s + Vector 147 Occ=0.000000D+00 E= 3.919474D+00 Symmetry=b1g - MO Center= -2.4D-12, 6.8D-13, -7.5D-16, r^2= 2.6D+00 + MO Center= 1.1D-13, -2.0D-14, -3.4D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 17.555887 1 H s 26 -17.555887 2 H s - 49 -17.555887 3 H s 72 17.555887 4 H s - 120 -11.437520 5 C d -2 166 -11.437520 6 C d -2 - 104 4.370122 5 C px 150 -4.370122 6 C px - 101 2.903535 5 C px 147 -2.903535 6 C px - + 3 17.555871 1 H s 26 -17.555871 2 H s + 49 -17.555871 3 H s 72 17.555871 4 H s + 120 -11.437517 5 C d -2 166 -11.437517 6 C d -2 + 104 4.370135 5 C px 150 -4.370135 6 C px + 101 2.903534 5 C px 147 -2.903534 6 C px + Vector 148 Occ=0.000000D+00 E= 3.987905D+00 Symmetry=b3u - MO Center= 2.5D-13, -9.4D-13, -2.8D-17, r^2= 2.7D+00 + MO Center= -9.5D-15, -2.9D-15, 3.0D-19, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.789591 1 H s 26 -1.789591 2 H s - 49 1.789591 3 H s 72 -1.789591 4 H s - 101 -1.771181 5 C px 147 -1.771181 6 C px - 2 1.664464 1 H s 25 -1.664464 2 H s - 48 1.664464 3 H s 71 -1.664464 4 H s - + 3 1.789595 1 H s 26 -1.789595 2 H s + 49 1.789595 3 H s 72 -1.789595 4 H s + 101 -1.771186 5 C px 147 -1.771186 6 C px + 2 1.664469 1 H s 25 -1.664469 2 H s + 48 1.664469 3 H s 71 -1.664469 4 H s + Vector 149 Occ=0.000000D+00 E= 4.013923D+00 Symmetry=b3g - MO Center= -7.5D-13, -7.4D-14, -3.9D-16, r^2= 2.4D+00 + MO Center= -7.5D-13, -9.0D-14, -3.2D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 1.638750 5 C d -1 162 1.638750 6 C d -1 @@ -1983,9 +1984,9 @@ 121 1.353090 5 C d -1 167 1.353090 6 C d -1 13 -0.610881 1 H pz 36 -0.610881 2 H pz 59 0.610881 3 H pz 82 0.610881 4 H pz - + Vector 150 Occ=0.000000D+00 E= 4.058863D+00 Symmetry=au - MO Center= 6.0D-13, 3.1D-14, -9.0D-17, r^2= 2.5D+00 + MO Center= 6.5D-13, 2.0D-14, -4.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.870500 1 H pz 33 -0.870500 2 H pz @@ -1993,69 +1994,69 @@ 123 0.761838 5 C d 1 169 -0.761838 6 C d 1 13 0.694815 1 H pz 36 -0.694815 2 H pz 59 -0.694815 3 H pz 82 0.694815 4 H pz - + Vector 151 Occ=0.000000D+00 E= 4.060577D+00 Symmetry=b2u - MO Center= 3.7D-12, 5.6D-14, 3.2D-16, r^2= 2.8D+00 + MO Center= -1.5D-12, -3.5D-14, 3.3D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 12.453910 5 C py 151 12.453910 6 C py + 105 12.453912 5 C py 151 12.453912 6 C py 3 -7.562000 1 H s 26 -7.562000 2 H s 49 7.562000 3 H s 72 7.562000 4 H s - 97 6.442575 5 C s 143 -6.442575 6 C s + 97 6.442572 5 C s 143 -6.442572 6 C s 124 4.598888 5 C d 2 170 -4.598888 6 C d 2 - + Vector 152 Occ=0.000000D+00 E= 4.196675D+00 Symmetry=b1u - MO Center= 1.6D-14, 5.6D-14, -5.7D-16, r^2= 2.5D+00 + MO Center= 6.6D-15, 8.0D-14, -5.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.664769 5 C pz 152 0.664769 6 C pz - 130 0.590680 5 C f 2 176 0.590680 6 C f 2 + 130 0.590679 5 C f 2 176 0.590679 6 C f 2 15 0.492205 1 H d -1 38 0.492205 2 H d -1 61 -0.492205 3 H d -1 84 -0.492205 4 H d -1 116 0.455984 5 C d -1 162 -0.455984 6 C d -1 - + Vector 153 Occ=0.000000D+00 E= 4.232507D+00 Symmetry=ag - MO Center= -7.1D-14, 1.9D-13, 5.7D-16, r^2= 2.5D+00 + MO Center= -1.5D-14, 7.1D-15, 5.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.680295 5 C py 151 -2.680295 6 C py - 2 1.044825 1 H s 25 1.044825 2 H s - 48 1.044825 3 H s 71 1.044825 4 H s + 105 2.680296 5 C py 151 -2.680296 6 C py + 2 1.044824 1 H s 25 1.044824 2 H s + 48 1.044824 3 H s 71 1.044824 4 H s 9 -0.999706 1 H py 32 -0.999706 2 H py 55 0.999706 3 H py 78 0.999706 4 H py - - Vector 154 Occ=0.000000D+00 E= 4.243521D+00 Symmetry=b1g - MO Center= 4.0D-12, 5.9D-13, 4.0D-16, r^2= 2.7D+00 + + Vector 154 Occ=0.000000D+00 E= 4.243522D+00 Symmetry=b1g + MO Center= 1.2D-12, 2.9D-14, 7.3D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 14.268893 5 C d -2 161 14.268893 6 C d -2 - 2 -12.430814 1 H s 25 12.430814 2 H s - 48 12.430814 3 H s 71 -12.430814 4 H s - 101 6.023896 5 C px 147 -6.023896 6 C px - 8 4.734180 1 H px 31 4.734180 2 H px - + 115 14.268896 5 C d -2 161 14.268896 6 C d -2 + 2 -12.430819 1 H s 25 12.430819 2 H s + 48 12.430819 3 H s 71 -12.430819 4 H s + 101 6.023899 5 C px 147 -6.023899 6 C px + 8 4.734181 1 H px 31 4.734181 2 H px + Vector 155 Occ=0.000000D+00 E= 4.288705D+00 Symmetry=b2u - MO Center= -3.2D-12, -8.2D-13, 1.0D-16, r^2= 3.0D+00 + MO Center= 2.5D-13, 1.5D-15, 4.9D-17, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 9.212269 5 C py 151 9.212269 6 C py + 105 9.212270 5 C py 151 9.212270 6 C py 3 -6.827777 1 H s 26 -6.827777 2 H s 49 6.827777 3 H s 72 6.827777 4 H s 97 5.546425 5 C s 143 -5.546425 6 C s - 96 3.932261 5 C s 142 -3.932261 6 C s - - Vector 156 Occ=0.000000D+00 E= 4.392696D+00 Symmetry=b1u - MO Center= 1.8D-10, -1.3D-13, -6.7D-17, r^2= 3.1D+00 + 96 3.932259 5 C s 142 -3.932259 6 C s + + Vector 156 Occ=0.000000D+00 E= 4.392695D+00 Symmetry=b1u + MO Center= 1.4D-10, -1.1D-13, -4.3D-17, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.388922 1 H pz 33 1.388922 2 H pz 56 1.388922 3 H pz 79 1.388922 4 H pz 103 -1.265402 5 C pz 149 -1.265402 6 C pz 106 -1.187674 5 C pz 152 -1.187674 6 C pz - 116 -0.672991 5 C d -1 162 0.672991 6 C d -1 - + 116 -0.672990 5 C d -1 162 0.672990 6 C d -1 + Vector 157 Occ=0.000000D+00 E= 4.392913D+00 Symmetry=b2g - MO Center= -1.8D-10, -2.9D-14, -6.7D-17, r^2= 3.3D+00 + MO Center= -1.4D-10, 4.3D-14, -9.8D-18, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.888336 1 H pz 33 -1.888336 2 H pz @@ -2063,39 +2064,39 @@ 118 1.861288 5 C d 1 164 1.861288 6 C d 1 133 -0.850012 5 C f -2 179 0.850012 6 C f -2 7 -0.653857 1 H pz 30 0.653857 2 H pz - + Vector 158 Occ=0.000000D+00 E= 4.499776D+00 Symmetry=b1g - MO Center= 4.9D-12, 8.8D-14, 3.9D-16, r^2= 2.7D+00 + MO Center= -6.4D-13, -2.6D-13, 2.3D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 10.858075 1 H s 26 -10.858075 2 H s - 49 -10.858075 3 H s 72 10.858075 4 H s - 115 -6.376393 5 C d -2 161 -6.376393 6 C d -2 - 120 -5.327368 5 C d -2 166 -5.327368 6 C d -2 + 3 10.858070 1 H s 26 -10.858070 2 H s + 49 -10.858070 3 H s 72 10.858070 4 H s + 115 -6.376389 5 C d -2 161 -6.376389 6 C d -2 + 120 -5.327367 5 C d -2 166 -5.327367 6 C d -2 138 3.423476 5 C f 3 184 -3.423476 6 C f 3 - + Vector 159 Occ=0.000000D+00 E= 4.578625D+00 Symmetry=b2u - MO Center= -5.4D-12, -1.5D-13, -1.9D-17, r^2= 3.3D+00 + MO Center= 3.1D-12, -8.6D-12, 4.0D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 5.016655 5 C d 2 165 -5.016655 6 C d 2 - 102 4.720310 5 C py 148 4.720310 6 C py - 105 -3.292777 5 C py 151 -3.292777 6 C py + 102 4.720309 5 C py 148 4.720309 6 C py + 105 -3.292775 5 C py 151 -3.292775 6 C py 9 2.879729 1 H py 32 2.879729 2 H py 55 2.879729 3 H py 78 2.879729 4 H py - + Vector 160 Occ=0.000000D+00 E= 4.594921D+00 Symmetry=ag - MO Center= 2.5D-13, 9.9D-14, 2.6D-18, r^2= 2.3D+00 + MO Center= 3.2D-13, 8.4D-12, -6.1D-18, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 4.473930 5 C s 142 4.473930 6 C s + 96 4.473928 5 C s 142 4.473928 6 C s 119 -2.006385 5 C d 2 165 -2.006385 6 C d 2 3 -1.970747 1 H s 26 -1.970747 2 H s 49 -1.970747 3 H s 72 -1.970747 4 H s 8 1.266642 1 H px 31 -1.266642 2 H px - + Vector 161 Occ=0.000000D+00 E= 4.613250D+00 Symmetry=b3g - MO Center= 9.8D-14, 3.4D-13, -7.6D-17, r^2= 1.8D+00 + MO Center= 9.1D-14, 2.1D-13, -7.3D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 1.816166 5 C pz 149 -1.816166 6 C pz @@ -2103,19 +2104,19 @@ 128 -0.992573 5 C f 0 174 0.992573 6 C f 0 130 -0.865607 5 C f 2 176 0.865607 6 C f 2 10 0.398757 1 H pz 33 0.398757 2 H pz - + Vector 162 Occ=0.000000D+00 E= 4.632655D+00 Symmetry=au - MO Center= 1.0D-12, 2.1D-14, 1.4D-16, r^2= 3.2D+00 + MO Center= -6.8D-14, 3.2D-15, 8.7D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.152198 1 H pz 33 -2.152198 2 H pz 56 -2.152198 3 H pz 79 2.152198 4 H pz 133 -1.925078 5 C f -2 179 -1.925078 6 C f -2 118 0.976198 5 C d 1 164 -0.976198 6 C d 1 - 123 -0.692180 5 C d 1 169 0.692180 6 C d 1 - + 123 -0.692179 5 C d 1 169 0.692179 6 C d 1 + Vector 163 Occ=0.000000D+00 E= 4.642340D+00 Symmetry=b1u - MO Center= 1.9D-14, -3.3D-13, 8.7D-17, r^2= 2.5D+00 + MO Center= 7.3D-15, -2.0D-13, 1.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.841165 5 C pz 149 0.841165 6 C pz @@ -2123,9 +2124,9 @@ 106 -0.607387 5 C pz 152 -0.607387 6 C pz 17 -0.577654 1 H d 1 40 0.577654 2 H d 1 63 -0.577654 3 H d 1 86 0.577654 4 H d 1 - + Vector 164 Occ=0.000000D+00 E= 4.739661D+00 Symmetry=b3g - MO Center= -1.1D-12, 8.1D-14, 4.0D-17, r^2= 3.2D+00 + MO Center= -4.0D-14, 7.2D-14, -2.9D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 2.781296 5 C pz 152 -2.781296 6 C pz @@ -2133,29 +2134,29 @@ 10 -2.328247 1 H pz 33 -2.328247 2 H pz 56 2.328247 3 H pz 79 2.328247 4 H pz 137 1.696192 5 C f 2 183 -1.696192 6 C f 2 - + Vector 165 Occ=0.000000D+00 E= 4.844054D+00 Symmetry=b3u - MO Center= -3.4D-14, -9.5D-15, 1.4D-17, r^2= 3.2D+00 + MO Center= -3.0D-14, 1.0D-14, 2.0D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.466469 5 C d -2 161 -2.466469 6 C d -2 - 138 2.331444 5 C f 3 184 2.331444 6 C f 3 + 138 2.331443 5 C f 3 184 2.331443 6 C f 3 9 -2.168979 1 H py 32 2.168979 2 H py 55 2.168979 3 H py 78 -2.168979 4 H py 2 -1.852195 1 H s 25 1.852195 2 H s - + Vector 166 Occ=0.000000D+00 E= 4.915557D+00 Symmetry=b2u - MO Center= -1.5D-13, 3.3D-14, 4.5D-17, r^2= 1.8D+00 + MO Center= 3.8D-13, 1.1D-13, 3.4D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.657348 5 C py 151 5.657348 6 C py - 102 3.656434 5 C py 148 3.656434 6 C py - 3 -3.597785 1 H s 26 -3.597785 2 H s - 49 3.597785 3 H s 72 3.597785 4 H s - 2 -2.577924 1 H s 25 -2.577924 2 H s - + 105 5.657354 5 C py 151 5.657354 6 C py + 102 3.656441 5 C py 148 3.656441 6 C py + 3 -3.597789 1 H s 26 -3.597789 2 H s + 49 3.597789 3 H s 72 3.597789 4 H s + 2 -2.577928 1 H s 25 -2.577928 2 H s + Vector 167 Occ=0.000000D+00 E= 4.918236D+00 Symmetry=b2g - MO Center= -2.4D-14, -1.2D-14, -2.1D-16, r^2= 2.3D+00 + MO Center= -1.6D-14, -2.4D-14, -3.1D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.633956 5 C d 1 159 0.633956 6 C d 1 @@ -2163,39 +2164,39 @@ 17 0.558003 1 H d 1 40 0.558003 2 H d 1 63 0.558003 3 H d 1 86 0.558003 4 H d 1 13 -0.383052 1 H pz 36 0.383052 2 H pz - + Vector 168 Occ=0.000000D+00 E= 4.963900D+00 Symmetry=b1g - MO Center= -9.0D-14, 5.8D-13, -1.7D-16, r^2= 3.5D+00 + MO Center= -2.4D-12, -5.9D-14, -1.8D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 27.090227 1 H s 26 -27.090227 2 H s - 49 -27.090227 3 H s 72 27.090227 4 H s - 120 -13.216870 5 C d -2 166 -13.216870 6 C d -2 + 3 27.090225 1 H s 26 -27.090225 2 H s + 49 -27.090225 3 H s 72 27.090225 4 H s + 120 -13.216868 5 C d -2 166 -13.216868 6 C d -2 11 -4.975404 1 H px 34 -4.975404 2 H px 57 4.975404 3 H px 80 4.975404 4 H px - + Vector 169 Occ=0.000000D+00 E= 4.975204D+00 Symmetry=ag - MO Center= 2.0D-13, 7.8D-14, 3.2D-18, r^2= 3.1D+00 + MO Center= 3.0D-14, 1.2D-13, -7.7D-18, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 6.650423 5 C s 142 6.650423 6 C s - 105 2.978328 5 C py 151 -2.978328 6 C py - 3 -2.274549 1 H s 26 -2.274549 2 H s - 49 -2.274549 3 H s 72 -2.274549 4 H s - 102 1.781762 5 C py 148 -1.781762 6 C py - + 96 6.650427 5 C s 142 6.650427 6 C s + 105 2.978329 5 C py 151 -2.978329 6 C py + 3 -2.274551 1 H s 26 -2.274551 2 H s + 49 -2.274551 3 H s 72 -2.274551 4 H s + 102 1.781763 5 C py 148 -1.781763 6 C py + Vector 170 Occ=0.000000D+00 E= 5.005542D+00 Symmetry=b3u - MO Center= -4.6D-13, -2.8D-13, 2.6D-16, r^2= 3.0D+00 + MO Center= -2.6D-13, -2.8D-13, 2.0D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.589061 5 C f 3 184 2.589061 6 C f 3 8 2.356453 1 H px 31 2.356453 2 H px 54 2.356453 3 H px 77 2.356453 4 H px - 3 -2.101816 1 H s 26 2.101816 2 H s - 49 -2.101816 3 H s 72 2.101816 4 H s - + 3 -2.101815 1 H s 26 2.101815 2 H s + 49 -2.101815 3 H s 72 2.101815 4 H s + Vector 171 Occ=0.000000D+00 E= 5.154510D+00 Symmetry=b3g - MO Center= -1.3D-15, 5.3D-14, -2.1D-16, r^2= 2.4D+00 + MO Center= 8.7D-14, 5.0D-14, -5.1D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 1.679134 5 C d -1 162 1.679134 6 C d -1 @@ -2203,19 +2204,19 @@ 56 1.321449 3 H pz 79 1.321449 4 H pz 130 0.720961 5 C f 2 176 -0.720961 6 C f 2 103 0.664072 5 C pz 149 -0.664072 6 C pz - + Vector 172 Occ=0.000000D+00 E= 5.229639D+00 Symmetry=ag - MO Center= 2.8D-14, 5.0D-13, -1.5D-17, r^2= 2.5D+00 + MO Center= 9.6D-15, -1.7D-13, -3.6D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 4.498324 5 C s 142 4.498324 6 C s - 2 -2.052266 1 H s 25 -2.052266 2 H s - 48 -2.052266 3 H s 71 -2.052266 4 H s - 3 -1.871342 1 H s 26 -1.871342 2 H s - 49 -1.871342 3 H s 72 -1.871342 4 H s - + 96 4.498314 5 C s 142 4.498314 6 C s + 2 -2.052262 1 H s 25 -2.052262 2 H s + 48 -2.052262 3 H s 71 -2.052262 4 H s + 3 -1.871339 1 H s 26 -1.871339 2 H s + 49 -1.871339 3 H s 72 -1.871339 4 H s + Vector 173 Occ=0.000000D+00 E= 5.235511D+00 Symmetry=au - MO Center= -7.0D-14, 3.0D-14, -1.2D-17, r^2= 2.3D+00 + MO Center= -6.7D-14, 2.1D-14, 1.6D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.097432 5 C f -2 172 1.097432 6 C f -2 @@ -2223,99 +2224,99 @@ 17 -0.567218 1 H d 1 40 -0.567218 2 H d 1 63 0.567218 3 H d 1 86 0.567218 4 H d 1 7 -0.499270 1 H pz 30 0.499270 2 H pz - + Vector 174 Occ=0.000000D+00 E= 5.238430D+00 Symmetry=b1g - MO Center= 7.0D-14, 3.3D-13, -2.3D-16, r^2= 3.0D+00 + MO Center= -2.0D-12, 2.5D-13, -1.6D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 6.256645 1 H s 26 -6.256645 2 H s - 49 -6.256645 3 H s 72 6.256645 4 H s - 104 -4.497559 5 C px 150 4.497559 6 C px - 8 2.570841 1 H px 31 2.570841 2 H px - 54 -2.570841 3 H px 77 -2.570841 4 H px - + 3 6.256655 1 H s 26 -6.256655 2 H s + 49 -6.256655 3 H s 72 6.256655 4 H s + 104 -4.497564 5 C px 150 4.497564 6 C px + 8 2.570840 1 H px 31 2.570840 2 H px + 54 -2.570840 3 H px 77 -2.570840 4 H px + Vector 175 Occ=0.000000D+00 E= 5.304467D+00 Symmetry=b2u - MO Center= 4.5D-14, -3.3D-13, 1.8D-16, r^2= 3.0D+00 + MO Center= 1.6D-12, -1.5D-13, 1.4D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 6.397573 5 C py 151 6.397573 6 C py + 105 6.397572 5 C py 151 6.397572 6 C py 3 -3.107374 1 H s 26 -3.107374 2 H s 49 3.107374 3 H s 72 3.107374 4 H s 119 -2.598275 5 C d 2 165 2.598275 6 C d 2 - 96 -2.345514 5 C s 142 2.345514 6 C s - + 96 -2.345513 5 C s 142 2.345513 6 C s + Vector 176 Occ=0.000000D+00 E= 5.642461D+00 Symmetry=b3u - MO Center= -1.1D-13, -2.5D-13, 9.0D-18, r^2= 2.5D+00 + MO Center= 1.6D-14, -4.1D-13, 1.4D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 7.087770 5 C px 147 7.087770 6 C px - 2 -5.650633 1 H s 25 5.650633 2 H s - 48 -5.650633 3 H s 71 5.650633 4 H s - 3 -5.244334 1 H s 26 5.244334 2 H s - 49 -5.244334 3 H s 72 5.244334 4 H s - + 101 7.087769 5 C px 147 7.087769 6 C px + 2 -5.650632 1 H s 25 5.650632 2 H s + 48 -5.650632 3 H s 71 5.650632 4 H s + 3 -5.244333 1 H s 26 5.244333 2 H s + 49 -5.244333 3 H s 72 5.244333 4 H s + Vector 177 Occ=0.000000D+00 E= 5.700666D+00 Symmetry=ag - MO Center= 8.0D-14, -3.8D-15, 1.4D-17, r^2= 2.3D+00 + MO Center= -4.8D-14, -6.0D-13, 2.0D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 4.560244 5 C s 142 4.560244 6 C s 2 -1.544304 1 H s 25 -1.544304 2 H s 48 -1.544304 3 H s 71 -1.544304 4 H s - 94 -1.468142 5 C s 140 -1.468142 6 C s + 94 -1.468141 5 C s 140 -1.468141 6 C s 117 -1.239658 5 C d 0 163 -1.239658 6 C d 0 - + Vector 178 Occ=0.000000D+00 E= 6.082796D+00 Symmetry=b2u - MO Center= 4.0D-14, 3.4D-14, 9.9D-18, r^2= 2.7D+00 + MO Center= -4.6D-14, 1.6D-13, 1.6D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.609786 5 C py 148 5.609786 6 C py - 105 -4.936849 5 C py 151 -4.936849 6 C py - 119 3.562864 5 C d 2 165 -3.562864 6 C d 2 - 96 3.355648 5 C s 142 -3.355648 6 C s - 9 2.421343 1 H py 32 2.421343 2 H py - - Vector 179 Occ=0.000000D+00 E= 6.200928D+00 Symmetry=b3u - MO Center= 8.7D-14, 3.4D-12, 1.8D-17, r^2= 2.2D+00 + 102 5.609776 5 C py 148 5.609776 6 C py + 105 -4.936856 5 C py 151 -4.936856 6 C py + 119 3.562859 5 C d 2 165 -3.562859 6 C d 2 + 96 3.355656 5 C s 142 -3.355656 6 C s + 9 2.421341 1 H py 32 2.421341 2 H py + + Vector 179 Occ=0.000000D+00 E= 6.200929D+00 Symmetry=b3u + MO Center= -2.3D-13, -2.5D-12, 1.3D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.989232 1 H s 25 -6.989232 2 H s 48 6.989232 3 H s 71 -6.989232 4 H s - 3 6.601184 1 H s 26 -6.601184 2 H s - 49 6.601184 3 H s 72 -6.601184 4 H s - 101 -6.243092 5 C px 147 -6.243092 6 C px - + 3 6.601183 1 H s 26 -6.601183 2 H s + 49 6.601183 3 H s 72 -6.601183 4 H s + 101 -6.243091 5 C px 147 -6.243091 6 C px + Vector 180 Occ=0.000000D+00 E= 6.287690D+00 Symmetry=b2u - MO Center= 5.5D-12, -4.4D-13, 2.7D-17, r^2= 2.1D+00 + MO Center= 1.2D-11, 8.1D-13, 2.9D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.573700 5 C py 148 13.573700 6 C py - 96 -11.120563 5 C s 142 11.120563 6 C s - 105 8.030670 5 C py 151 8.030670 6 C py - 119 6.712231 5 C d 2 165 -6.712231 6 C d 2 + 102 13.573702 5 C py 148 13.573702 6 C py + 96 -11.120558 5 C s 142 11.120558 6 C s + 105 8.030663 5 C py 151 8.030663 6 C py + 119 6.712232 5 C d 2 165 -6.712232 6 C d 2 2 -5.881740 1 H s 25 -5.881740 2 H s - + Vector 181 Occ=0.000000D+00 E= 6.376028D+00 Symmetry=b1g - MO Center= -5.5D-12, -2.2D-12, 3.1D-17, r^2= 2.5D+00 + MO Center= -1.2D-11, 2.6D-12, 4.6D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 10.835540 1 H s 26 -10.835540 2 H s - 49 -10.835540 3 H s 72 10.835540 4 H s - 104 -10.603720 5 C px 150 10.603720 6 C px + 3 10.835533 1 H s 26 -10.835533 2 H s + 49 -10.835533 3 H s 72 10.835533 4 H s + 104 -10.603716 5 C px 150 10.603716 6 C px 101 -9.825072 5 C px 147 9.825072 6 C px - 2 9.053385 1 H s 25 -9.053385 2 H s - + 2 9.053382 1 H s 25 -9.053382 2 H s + Vector 182 Occ=0.000000D+00 E= 6.599618D+00 Symmetry=b1g - MO Center= -1.9D-13, -1.1D-12, 6.3D-18, r^2= 2.0D+00 + MO Center= -2.9D-13, 2.7D-14, 4.0D-18, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.415252 1 H s 26 -7.415252 2 H s - 49 -7.415252 3 H s 72 7.415252 4 H s - 115 -3.756201 5 C d -2 161 -3.756201 6 C d -2 + 3 7.415255 1 H s 26 -7.415255 2 H s + 49 -7.415255 3 H s 72 7.415255 4 H s + 115 -3.756202 5 C d -2 161 -3.756202 6 C d -2 120 -3.686876 5 C d -2 166 -3.686876 6 C d -2 131 2.476598 5 C f 3 177 -2.476598 6 C f 3 - + Vector 183 Occ=0.000000D+00 E= 1.597797D+01 Symmetry=ag - MO Center= 5.3D-14, -2.2D-12, 9.5D-18, r^2= 1.9D+00 + MO Center= 6.2D-14, -1.0D-12, 4.7D-18, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.024965 5 C s 141 11.024965 6 C s @@ -2323,17 +2324,17 @@ 2 -3.062838 1 H s 25 -3.062838 2 H s 48 -3.062838 3 H s 71 -3.062838 4 H s 102 2.529519 5 C py 148 -2.529519 6 C py - + Vector 184 Occ=0.000000D+00 E= 1.635332D+01 Symmetry=b2u - MO Center= -1.1D-13, 1.9D-12, 1.5D-17, r^2= 1.3D+00 + MO Center= 5.5D-14, 8.9D-13, 1.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 28.216766 5 C s 142 -28.216766 6 C s - 105 -11.107657 5 C py 151 -11.107657 6 C py + 96 28.216767 5 C s 142 -28.216767 6 C s + 105 -11.107658 5 C py 151 -11.107658 6 C py 95 10.572236 5 C s 141 -10.572236 6 C s 93 5.791949 5 C s 139 -5.791949 6 C s 2 -4.282627 1 H s 25 -4.282627 2 H s - + center of mass -------------- @@ -2344,25 +2345,25 @@ 60.339693835094 0.000000000000 0.000000000000 0.000000000000 12.271679422553 0.000000000000 0.000000000000 0.000000000000 72.611373257647 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -9.169714 -10.673056 -10.673056 12.176399 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.169716 -10.673058 -10.673058 12.176399 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -9.087223 -25.061414 -25.061414 41.035604 + 2 0 2 0 -9.087226 -25.061415 -25.061415 41.035604 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -11.700160 -5.850080 -5.850080 0.000000 - + *********************** *** GW *** @@ -2375,93 +2376,93 @@ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.51282759E+00 1.000000 - + 2 S 1.87308912E+00 1.000000 - + 3 S 5.26184269E-01 1.000000 - + 4 S 2.89739899E-01 1.000000 - + 5 S 1.27194361E-01 1.000000 - + 6 P 2.37254916E+00 1.000000 - + 7 P 1.18040845E+00 1.000000 - + 8 P 6.03822042E-01 1.000000 - + 9 P 2.35512895E-01 1.000000 - + 10 D 1.80963732E+00 1.000000 - + 11 D 1.14397261E+00 1.000000 - + 12 D 4.36654051E-01 1.000000 - + 13 F 1.80630606E+00 1.000000 - + 14 F 2.52977878E-01 1.000000 - + C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.80556612E+02 1.000000 - + 2 S 6.02302472E+01 1.000000 - + 3 S 2.21166508E+01 1.000000 - + 4 S 6.86209329E+00 1.000000 - + 5 S 1.56225495E+00 1.000000 - + 6 S 9.12450455E-01 1.000000 - + 7 S 5.02749170E-01 1.000000 - + 8 S 2.15823487E-01 1.000000 - + 9 S 1.01536279E-01 1.000000 - + 10 P 2.42318652E+01 1.000000 - + 11 P 6.47645142E+00 1.000000 - + 12 P 2.12908847E+00 1.000000 - + 13 P 1.03756397E+00 1.000000 - + 14 P 5.49412750E-01 1.000000 - + 15 P 2.81526522E-01 1.000000 - + 16 P 1.15059544E-01 1.000000 - + 17 D 9.71898108E+00 1.000000 - + 18 D 3.03514750E+00 1.000000 - + 19 D 1.46777376E+00 1.000000 - + 20 D 5.73708279E-01 1.000000 - + 21 D 2.90555897E-01 1.000000 - + 22 D 1.48904560E-01 1.000000 - + 23 F 2.27562013E+00 1.000000 - + 24 F 1.19688989E+00 1.000000 - + 25 F 5.41574872E-01 1.000000 - + 26 F 2.01792770E-01 1.000000 - + 27 G 1.21661016E+00 1.000000 - + 28 G 4.35997529E-01 1.000000 - + Summary of "ri basis" -> "ri basis" (spherical) @@ -2472,42 +2473,39 @@ C aug-cc-pvtz-rifit 28 106 9s7p6d4f2g - + Memory Information ------------------ Available GA per process is 999.9 MBs Available stack per process is 500.0 MBs - Available heap per process is 243.5 MBs + Available heap per process is 499.9 MBs Peak memory in Initialization - Peak GA per process is 14.2 MBs + Peak GA per process is 24.9 MBs Peak stack per process is 0.5 MBs - Peak heap per process is 16.0 MBs + Peak heap per process is 27.0 MBs Memory not in MA per process 0.0 MBs Peak memory in AFF Calculation - Peak GA per process is 16.8 MBs + Peak GA per process is 29.4 MBs Peak stack per process is 15.1 MBs Peak heap per process is 0.0 MBs Memory not in MA per process 15.1 MBs - + Computing 2-center integrals Computing Inverse Cholesky factor Computing 3-center integrals - Transform ERIs - Distribute ERIs - Read inverse - Orthogonalize ERIs Computing V_xc ... + Local filesystem for scratch_dir - Grid_pts file = ./ethene.gridpts.0 + Grid_pts file = ./bse_ethene.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 144750120 + Max. records in memory = 8 Max. recs in file = 3153419 Computing Sigma_x - + *** G0W0 - + Computing RPA polarizability Solving quasiparticle equations @@ -2602,12 +2600,12 @@ @GW 86 37.656 0.004 @GW 87 37.668 0.002 @GW 88 38.841 0.002 -@GW 89 40.370 0.003 +@GW 89 40.370 0.004 @GW 90 40.034 0.005 @GW 91 40.783 0.002 @GW 92 41.208 0.005 @GW 93 42.710 0.003 -@GW 94 44.248 0.001 +@GW 94 44.248 0.000 @GW 95 44.900 0.004 @GW 96 46.329 0.002 @GW 97 46.208 0.003 @@ -2615,14 +2613,14 @@ @GW 99 46.328 0.004 @GW 100 47.943 0.002 @GW 101 48.480 0.004 -@GW 102 50.574 0.001 +@GW 102 50.574 0.002 @GW 103 50.783 0.004 @GW 104 53.785 0.004 -@GW 105 54.727 0.004 +@GW 105 54.727 0.005 @GW 106 54.776 0.004 @GW 107 54.869 0.004 -@GW 108 55.553 0.000 -@GW 109 56.474 0.002 +@GW 108 55.552 0.001 +@GW 109 56.475 0.002 @GW 110 58.897 0.003 @GW 111 59.890 0.002 @GW 112 60.789 0.003 @@ -2630,11 +2628,11 @@ @GW 114 64.610 0.000 @GW 115 66.654 0.004 @GW 116 68.185 0.004 -@GW 117 75.381 0.374 * -@GW 118 79.348 0.001 +@GW 117 75.563 0.060 * +@GW 118 79.348 0.000 @GW 119 79.072 0.002 -@GW 120 84.968 0.003 -@GW 121 86.150 0.000 +@GW 120 84.969 0.000 +@GW 121 86.150 0.001 @GW 122 85.664 0.005 @GW 123 85.157 0.000 @GW 124 86.161 0.000 @@ -2644,7 +2642,7 @@ @GW 128 91.709 0.000 @GW 129 92.308 0.003 @GW 130 94.369 0.004 -@GW 131 94.206 0.003 +@GW 131 94.204 0.001 @GW 132 95.320 0.000 @GW 133 97.466 0.001 @GW 134 98.867 0.001 @@ -2653,28 +2651,28 @@ @GW 137 99.825 0.004 @GW 138 101.821 0.003 @GW 139 101.738 0.001 -@GW 140 102.233 0.002 -@GW 141 106.123 0.005 +@GW 140 102.233 0.003 +@GW 141 106.126 0.000 @GW 142 106.142 0.000 -@GW 143 107.653 0.001 +@GW 143 107.654 0.002 @GW 144 108.844 0.000 -@GW 145 108.765 0.000 +@GW 145 108.764 0.002 @GW 146 111.399 0.000 @GW 147 112.052 0.002 -@GW 148 114.104 0.005 +@GW 148 114.106 0.000 @GW 149 114.669 0.000 @GW 150 115.326 0.002 -@GW 151 115.325 0.005 +@GW 151 115.326 0.004 @GW 152 118.278 0.004 @GW 153 121.519 0.004 -@GW 154 123.754 0.062 * -@GW 155 122.162 0.005 +@GW 154 123.739 0.001 +@GW 155 122.163 0.004 @GW 156 125.607 0.000 -@GW 157 124.790 0.002 -@GW 158 128.497 0.002 +@GW 157 124.789 0.003 +@GW 158 128.496 0.003 @GW 159 130.813 0.002 @GW 160 132.292 0.002 -@GW 161 132.414 0.004 +@GW 161 132.414 0.003 @GW 162 130.210 0.005 @GW 163 132.665 0.000 @GW 164 132.887 0.001 @@ -2683,27 +2681,27 @@ @GW 167 140.076 0.004 @GW 168 139.698 0.004 @GW 169 141.035 0.004 -@GW 170 142.672 0.003 +@GW 170 142.671 0.001 @GW 171 146.435 0.004 @GW 172 150.465 0.002 @GW 173 150.013 0.001 @GW 174 148.870 0.000 -@GW 175 149.633 0.002 -@GW 176 161.129 0.001 -@GW 177 162.439 0.000 -@GW 178 174.320 0.002 -@GW 179 177.400 0.001 -@GW 180 180.230 0.003 -@GW 181 181.783 0.000 -@GW 182 189.764 0.004 -@GW 183 447.673 0.004 -@GW 184 457.429 0.000 - +@GW 175 149.633 0.004 +@GW 176 161.127 0.004 +@GW 177 162.436 0.004 +@GW 178 174.319 0.001 +@GW 179 176.590 0.003 +@GW 180 180.230 0.002 +@GW 181 181.783 0.001 +@GW 182 187.818 0.000 +@GW 183 447.672 0.004 +@GW 184 457.429 0.001 + * Result did not converge - - + + *** G1W1 - + Computing RPA polarizability Solving quasiparticle equations @@ -2711,7 +2709,7 @@ State Energy (eV) Error (eV) ----------------------------------- @GW 1 -290.613 0.003 -@GW 2 -290.581 0.003 +@GW 2 -290.582 0.003 @GW 3 -24.406 0.003 @GW 4 -19.705 0.002 @GW 5 -16.450 0.005 @@ -2802,9 +2800,9 @@ @GW 90 40.675 0.002 @GW 91 40.654 0.003 @GW 92 41.707 0.005 -@GW 93 43.113 0.004 +@GW 93 43.114 0.004 @GW 94 43.625 0.002 -@GW 95 44.522 0.004 +@GW 95 44.521 0.004 @GW 96 46.284 0.005 @GW 97 46.173 0.003 @GW 98 46.949 0.003 @@ -2817,7 +2815,7 @@ @GW 105 54.172 0.005 @GW 106 55.383 0.001 @GW 107 55.092 0.005 -@GW 108 55.094 0.004 +@GW 108 55.093 0.004 @GW 109 55.997 0.004 @GW 110 58.845 0.004 @GW 111 59.437 0.004 @@ -2826,80 +2824,80 @@ @GW 114 64.344 0.005 @GW 115 67.061 0.002 @GW 116 69.187 0.002 -@GW 117 74.537 0.001 -@GW 118 79.872 0.004 +@GW 117 74.623 0.000 +@GW 118 79.871 0.005 @GW 119 79.457 0.005 -@GW 120 85.037 0.005 -@GW 121 86.177 0.005 +@GW 120 85.048 0.004 +@GW 121 86.178 0.005 @GW 122 87.003 0.004 @GW 123 86.620 0.002 @GW 124 87.531 0.004 @GW 125 89.132 0.000 @GW 126 90.633 0.002 -@GW 127 91.857 0.004 +@GW 127 91.855 0.004 @GW 128 91.928 0.002 -@GW 129 92.675 0.002 -@GW 130 95.932 0.004 -@GW 131 95.879 0.005 -@GW 132 95.919 0.004 +@GW 129 92.676 0.003 +@GW 130 95.936 0.000 +@GW 131 95.862 0.004 +@GW 132 95.919 0.005 @GW 133 98.167 0.002 -@GW 134 98.709 0.004 -@GW 135 97.994 0.004 -@GW 136 100.004 0.002 -@GW 137 100.847 0.005 -@GW 138 101.673 0.004 -@GW 139 101.985 0.005 -@GW 140 103.111 0.004 -@GW 141 106.578 0.005 -@GW 142 106.260 0.004 -@GW 143 108.163 0.003 -@GW 144 108.703 0.004 -@GW 145 109.359 0.003 -@GW 146 111.399 0.002 -@GW 147 112.494 0.004 -@GW 148 114.151 0.004 -@GW 149 114.599 0.004 -@GW 150 115.640 0.002 -@GW 151 115.963 0.004 -@GW 152 119.365 0.005 +@GW 134 98.694 0.005 +@GW 135 98.003 0.004 +@GW 136 100.005 0.001 +@GW 137 100.842 0.005 +@GW 138 101.673 0.002 +@GW 139 101.989 0.005 +@GW 140 103.113 0.004 +@GW 141 106.586 0.002 +@GW 142 106.262 0.002 +@GW 143 108.153 0.001 +@GW 144 108.712 0.004 +@GW 145 109.361 0.003 +@GW 146 111.399 0.003 +@GW 147 112.450 0.004 +@GW 148 114.169 0.004 +@GW 149 114.613 0.004 +@GW 150 115.644 0.003 +@GW 151 115.965 0.004 +@GW 152 119.362 0.004 @GW 153 121.744 0.004 -@GW 154 121.444 0.003 -@GW 155 121.843 0.004 -@GW 156 125.698 0.004 -@GW 157 125.517 0.004 -@GW 158 128.051 0.003 -@GW 159 130.719 0.004 -@GW 160 131.126 0.002 -@GW 161 131.962 0.004 -@GW 162 131.239 0.002 -@GW 163 133.437 0.000 -@GW 164 134.113 0.004 -@GW 165 137.646 0.002 -@GW 166 142.485 0.059 * -@GW 167 142.065 0.005 +@GW 154 121.393 0.000 +@GW 155 121.845 0.004 +@GW 156 125.713 0.004 +@GW 157 125.512 0.005 +@GW 158 128.050 0.003 +@GW 159 130.712 0.005 +@GW 160 131.123 0.000 +@GW 161 131.969 0.004 +@GW 162 131.238 0.002 +@GW 163 133.432 0.000 +@GW 164 134.077 0.005 +@GW 165 137.648 0.001 +@GW 166 142.496 0.011 * +@GW 167 142.068 0.000 @GW 168 140.660 0.005 -@GW 169 141.484 0.002 -@GW 170 143.149 0.000 -@GW 171 145.970 0.004 -@GW 172 150.491 0.004 -@GW 173 148.870 0.004 -@GW 174 147.965 0.002 -@GW 175 149.480 0.004 -@GW 176 161.374 0.004 -@GW 177 163.436 0.001 -@GW 178 174.039 0.004 -@GW 179 176.818 0.004 -@GW 180 179.928 0.003 -@GW 181 181.504 0.004 -@GW 182 189.389 0.000 -@GW 183 450.394 0.001 -@GW 184 459.318 0.003 - +@GW 169 141.482 0.004 +@GW 170 143.148 0.000 +@GW 171 145.972 0.004 +@GW 172 150.493 0.004 +@GW 173 148.874 0.001 +@GW 174 147.965 0.005 +@GW 175 149.479 0.004 +@GW 176 161.369 0.004 +@GW 177 163.432 0.004 +@GW 178 174.040 0.004 +@GW 179 176.800 0.004 +@GW 180 179.927 0.003 +@GW 181 181.492 0.004 +@GW 182 188.012 0.004 +@GW 183 450.412 0.002 +@GW 184 459.349 0.004 + * Result did not converge - - + + *** G2W2 - + Computing RPA polarizability Solving quasiparticle equations @@ -2999,7 +2997,7 @@ @GW 91 40.860 0.003 @GW 92 41.852 0.002 @GW 93 43.002 0.003 -@GW 94 43.778 0.004 +@GW 94 43.779 0.004 @GW 95 44.281 0.005 @GW 96 46.541 0.001 @GW 97 46.374 0.004 @@ -3018,81 +3016,81 @@ @GW 110 59.147 0.003 @GW 111 59.725 0.004 @GW 112 60.838 0.004 -@GW 113 62.043 0.005 +@GW 113 62.044 0.004 @GW 114 64.438 0.004 @GW 115 67.456 0.004 @GW 116 68.840 0.004 -@GW 117 74.350 0.005 -@GW 118 80.031 0.002 +@GW 117 74.466 0.004 +@GW 118 80.030 0.002 @GW 119 79.521 0.004 -@GW 120 85.070 0.004 -@GW 121 86.643 0.000 -@GW 122 87.301 0.004 +@GW 120 85.077 0.005 +@GW 121 86.644 0.000 +@GW 122 87.302 0.004 @GW 123 86.822 0.004 @GW 124 87.615 0.005 -@GW 125 88.889 0.004 +@GW 125 88.890 0.004 @GW 126 90.590 0.004 -@GW 127 91.628 0.002 +@GW 127 91.622 0.002 @GW 128 92.226 0.004 -@GW 129 93.037 0.004 -@GW 130 96.103 0.004 -@GW 131 96.256 0.003 -@GW 132 95.066 0.002 -@GW 133 98.132 0.003 -@GW 134 98.670 0.004 -@GW 135 98.131 0.005 -@GW 136 100.412 0.004 -@GW 137 100.981 0.005 -@GW 138 101.941 0.004 -@GW 139 103.138 0.001 -@GW 140 103.415 0.005 -@GW 141 106.479 0.003 -@GW 142 107.151 0.000 -@GW 143 108.414 0.000 -@GW 144 108.499 0.004 -@GW 145 109.723 0.003 -@GW 146 110.563 0.004 -@GW 147 112.553 0.003 -@GW 148 114.340 0.004 -@GW 149 114.935 0.004 -@GW 150 116.068 0.002 -@GW 151 116.585 0.004 -@GW 152 119.773 0.005 +@GW 129 93.033 0.004 +@GW 130 96.105 0.004 +@GW 131 96.263 0.005 +@GW 132 95.064 0.002 +@GW 133 98.136 0.003 +@GW 134 98.667 0.000 +@GW 135 98.132 0.004 +@GW 136 100.413 0.004 +@GW 137 100.972 0.004 +@GW 138 101.940 0.004 +@GW 139 102.253 0.000 +@GW 140 103.416 0.005 +@GW 141 106.484 0.003 +@GW 142 107.156 0.002 +@GW 143 108.409 0.004 +@GW 144 108.510 0.004 +@GW 145 109.724 0.003 +@GW 146 110.561 0.004 +@GW 147 112.564 0.002 +@GW 148 114.346 0.004 +@GW 149 114.936 0.004 +@GW 150 116.070 0.003 +@GW 151 116.587 0.004 +@GW 152 119.774 0.004 @GW 153 122.321 0.000 -@GW 154 121.207 0.004 -@GW 155 122.233 0.002 -@GW 156 125.350 0.004 -@GW 157 125.043 0.004 -@GW 158 128.482 0.005 -@GW 159 130.435 0.005 -@GW 160 131.328 0.004 -@GW 161 132.854 0.004 -@GW 162 131.399 0.005 -@GW 163 133.405 0.003 -@GW 164 134.086 0.002 -@GW 165 138.053 0.004 -@GW 166 142.318 0.005 -@GW 167 140.503 0.005 -@GW 168 140.915 0.003 -@GW 169 142.002 0.004 -@GW 170 142.738 0.004 -@GW 171 145.565 0.002 -@GW 172 150.487 0.002 -@GW 173 149.161 0.004 -@GW 174 148.090 0.004 -@GW 175 149.981 0.000 -@GW 176 160.818 0.005 -@GW 177 163.710 0.004 -@GW 178 174.194 0.004 -@GW 179 176.590 0.002 -@GW 180 179.939 0.004 -@GW 181 180.157 0.002 -@GW 182 188.808 0.000 -@GW 183 449.969 0.004 -@GW 184 459.400 0.005 - +@GW 154 121.134 0.005 +@GW 155 122.234 0.003 +@GW 156 125.369 0.004 +@GW 157 125.039 0.003 +@GW 158 128.480 0.005 +@GW 159 130.426 0.002 +@GW 160 131.327 0.004 +@GW 161 132.838 0.003 +@GW 162 131.401 0.004 +@GW 163 133.404 0.002 +@GW 164 134.135 0.002 +@GW 165 138.043 0.001 +@GW 166 142.311 0.005 +@GW 167 140.501 0.000 +@GW 168 140.919 0.004 +@GW 169 141.999 0.004 +@GW 170 142.746 0.004 +@GW 171 145.549 0.004 +@GW 172 150.493 0.003 +@GW 173 149.180 0.004 +@GW 174 148.083 0.004 +@GW 175 149.963 0.003 +@GW 176 160.814 0.004 +@GW 177 163.698 0.004 +@GW 178 174.204 0.004 +@GW 179 176.582 0.003 +@GW 180 179.940 0.005 +@GW 181 180.160 0.004 +@GW 182 188.795 0.001 +@GW 183 449.985 0.004 +@GW 184 459.989 0.003 + *** G3W3 - + Computing RPA polarizability Solving quasiparticle equations @@ -3102,7 +3100,7 @@ @GW 1 -292.106 0.000 @GW 2 -292.071 0.000 @GW 3 -24.604 0.000 -@GW 4 -19.819 0.000 +@GW 4 -19.820 0.000 @GW 5 -16.524 0.000 @GW 6 -15.034 0.000 @GW 7 -13.353 0.000 @@ -3176,7 +3174,7 @@ @GW 75 28.826 0.000 @GW 76 29.388 0.000 @GW 77 29.415 0.000 -@GW 78 30.004 0.000 +@GW 78 30.005 0.000 @GW 79 29.831 0.000 @GW 80 30.141 0.000 @GW 81 32.701 0.000 @@ -3191,8 +3189,8 @@ @GW 90 40.682 0.000 @GW 91 40.876 0.000 @GW 92 41.876 0.000 -@GW 93 43.021 0.000 -@GW 94 43.643 0.000 +@GW 93 43.022 0.000 +@GW 94 43.642 0.000 @GW 95 44.331 0.000 @GW 96 46.561 0.000 @GW 97 46.430 0.000 @@ -3206,86 +3204,86 @@ @GW 105 54.320 0.000 @GW 106 55.067 0.000 @GW 107 55.095 0.000 -@GW 108 55.296 0.000 +@GW 108 55.295 0.000 @GW 109 55.641 0.000 @GW 110 59.227 0.000 -@GW 111 59.754 0.000 +@GW 111 59.753 0.000 @GW 112 60.713 0.000 @GW 113 61.695 0.000 -@GW 114 64.098 0.000 +@GW 114 64.097 0.000 @GW 115 67.481 0.000 @GW 116 68.852 0.000 -@GW 117 74.219 0.000 +@GW 117 74.331 0.000 @GW 118 80.292 0.000 @GW 119 79.603 0.000 -@GW 120 85.065 0.000 -@GW 121 86.684 0.000 -@GW 122 87.307 0.000 +@GW 120 85.071 0.000 +@GW 121 86.685 0.000 +@GW 122 87.308 0.000 @GW 123 86.786 0.000 @GW 124 87.716 0.000 -@GW 125 88.995 0.000 +@GW 125 88.996 0.000 @GW 126 90.571 0.000 -@GW 127 91.693 0.000 +@GW 127 91.695 0.000 @GW 128 92.339 0.000 -@GW 129 93.155 0.000 -@GW 130 95.966 0.000 -@GW 131 96.292 0.000 -@GW 132 95.292 0.000 -@GW 133 98.207 0.000 -@GW 134 98.694 0.000 -@GW 135 98.194 0.000 -@GW 136 100.327 0.000 -@GW 137 100.947 0.000 -@GW 138 102.059 0.000 -@GW 139 103.426 0.000 -@GW 140 103.550 0.000 -@GW 141 106.836 0.000 -@GW 142 106.833 0.000 -@GW 143 108.978 0.000 -@GW 144 108.343 0.000 -@GW 145 109.723 0.000 -@GW 146 110.365 0.000 -@GW 147 112.532 0.000 -@GW 148 114.547 0.000 -@GW 149 114.969 0.000 -@GW 150 116.032 0.000 -@GW 151 116.793 0.000 -@GW 152 119.771 0.000 -@GW 153 121.779 0.000 -@GW 154 121.373 0.000 -@GW 155 121.968 0.000 -@GW 156 125.433 0.000 -@GW 157 125.085 0.000 -@GW 158 128.750 0.000 -@GW 159 130.764 0.000 -@GW 160 131.534 0.000 -@GW 161 133.166 0.000 -@GW 162 131.414 0.000 -@GW 163 133.106 0.000 -@GW 164 133.959 0.000 -@GW 165 138.155 0.000 -@GW 166 142.267 0.000 -@GW 167 140.702 0.000 -@GW 168 140.878 0.000 -@GW 169 141.586 0.000 -@GW 170 142.765 0.000 -@GW 171 145.835 0.000 -@GW 172 150.291 0.000 -@GW 173 149.298 0.000 -@GW 174 148.211 0.000 -@GW 175 150.010 0.000 -@GW 176 160.064 0.000 -@GW 177 162.209 0.000 -@GW 178 174.554 0.000 -@GW 179 176.702 0.000 -@GW 180 179.318 0.000 -@GW 181 180.031 0.000 -@GW 182 188.352 0.000 -@GW 183 450.134 0.000 -@GW 184 459.741 0.000 - +@GW 129 93.154 0.000 +@GW 130 95.969 0.000 +@GW 131 96.261 0.000 +@GW 132 95.293 0.000 +@GW 133 98.208 0.000 +@GW 134 98.693 0.000 +@GW 135 98.204 0.000 +@GW 136 100.319 0.000 +@GW 137 100.915 0.000 +@GW 138 102.058 0.000 +@GW 139 102.201 0.000 +@GW 140 103.551 0.000 +@GW 141 106.844 0.000 +@GW 142 106.841 0.000 +@GW 143 108.976 0.000 +@GW 144 108.352 0.000 +@GW 145 109.724 0.000 +@GW 146 110.363 0.000 +@GW 147 112.534 0.000 +@GW 148 114.548 0.000 +@GW 149 114.964 0.000 +@GW 150 116.033 0.000 +@GW 151 116.794 0.000 +@GW 152 119.768 0.000 +@GW 153 121.781 0.000 +@GW 154 121.327 0.000 +@GW 155 121.967 0.000 +@GW 156 125.462 0.000 +@GW 157 125.082 0.000 +@GW 158 128.752 0.000 +@GW 159 130.741 0.000 +@GW 160 131.537 0.000 +@GW 161 133.167 0.000 +@GW 162 131.416 0.000 +@GW 163 133.102 0.000 +@GW 164 133.970 0.000 +@GW 165 138.151 0.000 +@GW 166 142.607 0.000 +@GW 167 140.699 0.000 +@GW 168 140.882 0.000 +@GW 169 141.547 0.000 +@GW 170 142.735 0.000 +@GW 171 145.837 0.000 +@GW 172 150.269 0.000 +@GW 173 149.300 0.000 +@GW 174 148.204 0.000 +@GW 175 149.996 0.000 +@GW 176 160.067 0.000 +@GW 177 162.205 0.000 +@GW 178 174.561 0.000 +@GW 179 176.678 0.000 +@GW 180 179.333 0.000 +@GW 181 180.017 0.000 +@GW 182 188.345 0.000 +@GW 183 450.171 0.000 +@GW 184 459.749 0.000 + *** G4W4 - + Computing RPA polarizability Solving quasiparticle equations @@ -3294,8 +3292,8 @@ ----------------------------------- @GW 1 -292.165 0.000 @GW 2 -292.129 0.000 -@GW 3 -24.606 0.000 -@GW 4 -19.820 0.000 +@GW 3 -24.607 0.000 +@GW 4 -19.821 0.000 @GW 5 -16.524 0.000 @GW 6 -15.035 0.000 @GW 7 -13.353 0.000 @@ -3339,7 +3337,7 @@ @GW 45 13.713 0.000 @GW 46 14.830 0.000 @GW 47 15.056 0.000 -@GW 48 15.394 0.000 +@GW 48 15.393 0.000 @GW 49 16.546 0.000 @GW 50 18.397 0.000 @GW 51 18.987 0.000 @@ -3356,7 +3354,7 @@ @GW 62 24.067 0.000 @GW 63 24.105 0.000 @GW 64 24.756 0.000 -@GW 65 24.390 0.000 +@GW 65 24.389 0.000 @GW 66 24.994 0.000 @GW 67 26.024 0.000 @GW 68 25.786 0.000 @@ -3371,7 +3369,7 @@ @GW 77 29.417 0.000 @GW 78 30.006 0.000 @GW 79 29.818 0.000 -@GW 80 30.141 0.000 +@GW 80 30.140 0.000 @GW 81 32.701 0.000 @GW 82 33.816 0.000 @GW 83 33.990 0.000 @@ -3385,7 +3383,7 @@ @GW 91 40.877 0.000 @GW 92 41.879 0.000 @GW 93 43.025 0.000 -@GW 94 43.621 0.000 +@GW 94 43.620 0.000 @GW 95 44.337 0.000 @GW 96 46.551 0.000 @GW 97 46.436 0.000 @@ -3399,112 +3397,112 @@ @GW 105 54.327 0.000 @GW 106 55.077 0.000 @GW 107 55.101 0.000 -@GW 108 55.281 0.000 +@GW 108 55.280 0.000 @GW 109 55.638 0.000 -@GW 110 59.229 0.000 +@GW 110 59.228 0.000 @GW 111 59.775 0.000 @GW 112 60.709 0.000 -@GW 113 61.711 0.000 -@GW 114 64.091 0.000 +@GW 113 61.712 0.000 +@GW 114 64.090 0.000 @GW 115 67.501 0.000 @GW 116 68.801 0.000 -@GW 117 74.201 0.000 -@GW 118 80.324 0.000 -@GW 119 79.604 0.000 -@GW 120 85.081 0.000 -@GW 121 86.705 0.000 -@GW 122 87.376 0.000 +@GW 117 74.300 0.000 +@GW 118 80.323 0.000 +@GW 119 79.603 0.000 +@GW 120 85.087 0.000 +@GW 121 86.706 0.000 +@GW 122 87.375 0.000 @GW 123 86.811 0.000 @GW 124 87.715 0.000 -@GW 125 89.018 0.000 +@GW 125 89.019 0.000 @GW 126 90.594 0.000 -@GW 127 91.741 0.000 -@GW 128 92.344 0.000 -@GW 129 93.204 0.000 -@GW 130 95.998 0.000 -@GW 131 96.461 0.000 +@GW 127 91.745 0.000 +@GW 128 92.342 0.000 +@GW 129 93.203 0.000 +@GW 130 96.000 0.000 +@GW 131 96.404 0.000 @GW 132 95.308 0.000 -@GW 133 98.209 0.000 -@GW 134 98.662 0.000 -@GW 135 98.253 0.000 -@GW 136 100.353 0.000 -@GW 137 101.116 0.000 -@GW 138 102.095 0.000 -@GW 139 103.487 0.000 -@GW 140 103.548 0.000 -@GW 141 106.858 0.000 -@GW 142 106.830 0.000 -@GW 143 108.946 0.000 -@GW 144 108.291 0.000 +@GW 133 98.210 0.000 +@GW 134 98.659 0.000 +@GW 135 98.258 0.000 +@GW 136 100.342 0.000 +@GW 137 101.125 0.000 +@GW 138 102.096 0.000 +@GW 139 102.320 0.000 +@GW 140 103.550 0.000 +@GW 141 106.864 0.000 +@GW 142 106.835 0.000 +@GW 143 108.942 0.000 +@GW 144 108.298 0.000 @GW 145 109.777 0.000 -@GW 146 110.431 0.000 -@GW 147 112.586 0.000 -@GW 148 114.421 0.000 -@GW 149 114.929 0.000 +@GW 146 110.429 0.000 +@GW 147 112.585 0.000 +@GW 148 114.420 0.000 +@GW 149 114.926 0.000 @GW 150 116.050 0.000 -@GW 151 116.806 0.000 -@GW 152 119.745 0.000 -@GW 153 121.329 0.000 -@GW 154 121.440 0.000 -@GW 155 121.967 0.000 -@GW 156 125.421 0.000 -@GW 157 125.099 0.000 -@GW 158 128.673 0.000 -@GW 159 130.758 0.000 -@GW 160 131.664 0.000 -@GW 161 133.129 0.000 -@GW 162 131.437 0.000 -@GW 163 133.162 0.000 -@GW 164 133.996 0.000 -@GW 165 138.200 0.000 -@GW 166 142.277 0.000 -@GW 167 140.742 0.000 -@GW 168 140.814 0.000 -@GW 169 141.563 0.000 -@GW 170 142.485 0.000 -@GW 171 145.817 0.000 -@GW 172 150.347 0.000 -@GW 173 149.330 0.000 -@GW 174 148.401 0.000 -@GW 175 149.959 0.000 -@GW 176 160.630 0.000 -@GW 177 162.188 0.000 +@GW 151 116.808 0.000 +@GW 152 119.741 0.000 +@GW 153 121.330 0.000 +@GW 154 121.380 0.000 +@GW 155 121.964 0.000 +@GW 156 125.443 0.000 +@GW 157 125.082 0.000 +@GW 158 128.683 0.000 +@GW 159 130.752 0.000 +@GW 160 131.672 0.000 +@GW 161 133.128 0.000 +@GW 162 131.438 0.000 +@GW 163 133.163 0.000 +@GW 164 134.000 0.000 +@GW 165 138.192 0.000 +@GW 166 142.399 0.000 +@GW 167 140.724 0.000 +@GW 168 140.797 0.000 +@GW 169 141.540 0.000 +@GW 170 142.456 0.000 +@GW 171 145.813 0.000 +@GW 172 150.311 0.000 +@GW 173 149.329 0.000 +@GW 174 148.478 0.000 +@GW 175 149.931 0.000 +@GW 176 160.612 0.000 +@GW 177 162.182 0.000 @GW 178 174.572 0.000 -@GW 179 176.620 0.000 -@GW 180 179.647 0.000 -@GW 181 180.115 0.000 -@GW 182 188.264 0.000 -@GW 183 450.236 0.000 -@GW 184 459.774 0.000 - +@GW 179 176.572 0.000 +@GW 180 179.689 0.000 +@GW 181 180.155 0.000 +@GW 182 188.186 0.000 +@GW 183 450.296 0.000 +@GW 184 459.811 0.000 + GW Timing Statistics ------------------------ Init. : 0.1s - ERIs : 0.6s + ERIs : 1.4s Distr.: 0.1s - Vxc : 0.3s + Vxc : 1.2s Sigma_x : 0.0s - RPA : 1.1s - Wmn : 2.6s - Sigma_c : 1.1s - GW total: 6.2s - - - Task times cpu: 9.5s wall: 9.5s - + RPA : 1.9s + Wmn : 14.8s + Sigma_c : 4.5s + GW total: 24.1s + + Task times cpu: 34.7s wall: 34.7s + + NWChem Input Module ------------------- - - - + + + NWChem BSE Module ----------------- - - + + ethene BSE - - + + *********************** *** BSE *** @@ -3514,11 +3512,7 @@ Computing 2-center integrals Computing Inverse Cholesky factor Computing 3-center integrals - Transform ERIs - Distribute ERIs - Read inverse - Orthogonalize ERIs - + 12 smallest diagonals (eV) ------------------------------------ No. Spin Occ Vir Irrep Diag @@ -3535,261 +3529,271 @@ 10 1 8 18 b1u 10.067 11 1 8 19 b2g 10.128 12 1 7 10 b1g 10.149 - + -------------------------------- Iter Ntrials Nconv Res -------------------------------- - 1 48 0 0.13829 - 2 60 0 0.60130E-01 - 3 72 0 0.41802E-01 - 4 84 0 0.16459E-01 - 5 96 0 0.40756E-02 - 6 106 2 0.53951E-03 - 7 110 12 0.31237E-04 - + 1 48 0 0.13832 + 2 60 0 0.60137E-01 + 3 72 0 0.41801E-01 + 4 84 0 0.16463E-01 + 5 96 0 0.40767E-02 + 6 108 2 0.53944E-03 + 7 116 12 0.31233E-04 + ---------------------------------------------------------------------------- - Root 1 singlet b1u 0.246691089 a.u. 6.7128 eV + Root 1 singlet b1u 0.246690829 a.u. 6.7128 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.63468 - Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0662477913 + Transition Moments X -0.00000 Y -0.00000 Z 0.63468 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0662469958 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0662477913 - - Exciton norm = 1.0007 + Total Oscillator Strength 0.0662469958 + sigma_e = 2.9290 Angstrom sigma_h = 1.2335 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.1763 Angstrom - d_CD = -2.0812 Angstrom + d_CD1 = 1.6955 Angstrom + d_CD2 = -2.0812 Angstrom + d_CD3 = 3.1763 Angstrom Pearson C.C. = 0.0016 - + Occ. 8 b1u --- Virt. 10 ag 0.88787 X - Occ. 8 b1u --- Virt. 15 ag 0.22656 X + Occ. 8 b1u --- Virt. 15 ag 0.22657 X Occ. 8 b1u --- Virt. 18 ag -0.37636 X Occ. 8 b1u --- Virt. 20 ag -0.07921 X Occ. 8 b1u --- Virt. 36 ag 0.10264 X ---------------------------------------------------------------------------- - Root 2 singlet b2g 0.266803497 a.u. 7.2601 eV + Root 2 singlet b2g 0.266803183 a.u. 7.2601 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 1.11297 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Transition Moments X 0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 1.11296 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000001253 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000001253 - - Exciton norm = 1.0002 + sigma_e = 3.0882 Angstrom sigma_h = 1.2374 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.3252 Angstrom - d_CD = -2.1628 Angstrom + d_CD1 = 1.8509 Angstrom + d_CD2 = -2.1628 Angstrom + d_CD3 = 3.3252 Angstrom Pearson C.C. = 0.0015 - - Occ. 7 b1g --- Virt. 9 b3g -0.10351 X + + Occ. 7 b1g --- Virt. 9 b3g -0.10350 X Occ. 8 b1u --- Virt. 12 b3u -0.84740 X Occ. 8 b1u --- Virt. 19 b3u 0.47037 X Occ. 8 b1u --- Virt. 23 b3u -0.16114 X - Occ. 8 b1u --- Virt. 30 b3u -0.08590 X + Occ. 8 b1u --- Virt. 30 b3u -0.08589 X Occ. 8 b1u --- Virt. 33 b3u -0.11947 X ---------------------------------------------------------------------------- - Root 3 singlet b2u 0.270263287 a.u. 7.3542 eV + Root 3 singlet b2u 0.270263223 a.u. 7.3542 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 1.31671 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.3123747752 + Transition Moments X 0.00000 Y -1.31671 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.3123747953 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.3123747752 - - Exciton norm = 1.0800 + Total Oscillator Strength 0.3123747953 + sigma_e = 1.5911 Angstrom sigma_h = 1.2393 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 2.0824 Angstrom - d_CD = -1.4152 Angstrom + d_CD1 = 0.3518 Angstrom + d_CD2 = -1.4152 Angstrom + d_CD3 = 2.0824 Angstrom Pearson C.C. = -0.0682 - - Occ. 4 b2u --- Virt. 10 ag 0.05533 X - Occ. 4 b2u --- Virt. 18 ag -0.05131 X - Occ. 5 b3u --- Virt. 21 b1g -0.05017 X - Occ. 6 ag --- Virt. 29 b2u 0.06125 X - Occ. 6 ag --- Virt. 47 b2u -0.06305 X - Occ. 7 b1g --- Virt. 12 b3u -0.05129 X - Occ. 7 b1g --- Virt. 23 b3u 0.07452 X - Occ. 7 b1g --- Virt. 39 b3u -0.06555 X - Occ. 8 b1u --- Virt. 9 b3g -0.97902 X - Occ. 8 b1u --- Virt. 9 b3g 0.16835 Y - Occ. 8 b1u --- Virt. 17 b3g 0.18241 X - Occ. 8 b1u --- Virt. 17 b3g -0.06693 Y + + Occ. 4 b2u --- Virt. 10 ag -0.05533 X + Occ. 4 b2u --- Virt. 18 ag 0.05131 X + Occ. 5 b3u --- Virt. 21 b1g 0.05017 X + Occ. 6 ag --- Virt. 29 b2u -0.06125 X + Occ. 6 ag --- Virt. 47 b2u 0.06305 X + Occ. 7 b1g --- Virt. 12 b3u 0.05128 X + Occ. 7 b1g --- Virt. 23 b3u -0.07452 X + Occ. 7 b1g --- Virt. 39 b3u 0.06555 X + Occ. 8 b1u --- Virt. 9 b3g 0.97902 X + Occ. 8 b1u --- Virt. 9 b3g -0.16835 Y + Occ. 8 b1u --- Virt. 17 b3g -0.18241 X + Occ. 8 b1u --- Virt. 17 b3g 0.06693 Y ---------------------------------------------------------------------------- - Root 4 singlet b3g 0.273729174 a.u. 7.4486 eV + Root 4 singlet b3g 0.273729091 a.u. 7.4485 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments X -0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 Transition Moments YY -0.00000 YZ 1.29703 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000001837 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000001837 - - Exciton norm = 1.0008 + sigma_e = 3.3930 Angstrom sigma_h = 1.2340 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.6079 Angstrom - d_CD = -2.3135 Angstrom + d_CD1 = 2.1589 Angstrom + d_CD2 = -2.3135 Angstrom + d_CD3 = 3.6079 Angstrom Pearson C.C. = 0.0021 - - Occ. 8 b1u --- Virt. 11 b2u -0.88475 X + + Occ. 8 b1u --- Virt. 11 b2u -0.88474 X Occ. 8 b1u --- Virt. 16 b2u 0.39648 X Occ. 8 b1u --- Virt. 22 b2u -0.20810 X Occ. 8 b1u --- Virt. 29 b2u -0.08008 X - Occ. 8 b1u --- Virt. 38 b2u 0.07408 X + Occ. 8 b1u --- Virt. 38 b2u 0.07409 X ---------------------------------------------------------------------------- - Root 5 singlet b2g 0.298859271 a.u. 8.1324 eV + Root 5 singlet b2g 0.298861532 a.u. 8.1324 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.75346 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Transition Moments X 0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.75346 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000807 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000000807 - - Exciton norm = 1.0022 + sigma_e = 1.4814 Angstrom sigma_h = 1.5298 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 2.1066 Angstrom - d_CD = -1.5056 Angstrom + d_CD1 = 0.0484 Angstrom + d_CD2 = -1.5056 Angstrom + d_CD3 = 2.1066 Angstrom Pearson C.C. = 0.0214 - + Occ. 7 b1g --- Virt. 9 b3g -0.94829 X Occ. 7 b1g --- Virt. 17 b3g 0.27644 X Occ. 7 b1g --- Virt. 32 b3g -0.08680 X - Occ. 8 b1u --- Virt. 12 b3u 0.11512 X + Occ. 8 b1u --- Virt. 12 b3u 0.11511 X ---------------------------------------------------------------------------- - Root 6 singlet ag 0.317192549 a.u. 8.6312 eV + Root 6 singlet ag 0.317192467 a.u. 8.6312 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.22176 XY 0.00000 XZ -0.00000 + Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.22177 XY 0.00000 XZ -0.00000 Transition Moments YY 0.03261 YZ 0.00000 ZZ 3.26434 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000005590 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000005590 - - Exciton norm = 1.0018 + sigma_e = 3.3411 Angstrom sigma_h = 1.2395 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.5464 Angstrom - d_CD = -2.2903 Angstrom + d_CD1 = 2.1016 Angstrom + d_CD2 = -2.2903 Angstrom + d_CD3 = 3.5464 Angstrom Pearson C.C. = 0.0148 - - Occ. 5 b3u --- Virt. 19 b3u -0.05101 X + + Occ. 5 b3u --- Virt. 19 b3u -0.05100 X Occ. 6 ag --- Virt. 10 ag -0.06000 X Occ. 7 b1g --- Virt. 13 b1g 0.05381 X Occ. 7 b1g --- Virt. 21 b1g 0.06258 X Occ. 8 b1u --- Virt. 14 b1u -0.97987 X Occ. 8 b1u --- Virt. 28 b1u 0.10411 X ---------------------------------------------------------------------------- - Root 7 singlet au 0.322627078 a.u. 8.7791 eV + Root 7 singlet au 0.322627265 a.u. 8.7791 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000000000 - - Exciton norm = 1.0001 - sigma_e = 4.2572 Angstrom + + sigma_e = 4.2573 Angstrom sigma_h = 1.2334 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 4.4313 Angstrom - d_CD = -2.7453 Angstrom + d_CD1 = 3.0238 Angstrom + d_CD2 = -2.7454 Angstrom + d_CD3 = 4.4313 Angstrom Pearson C.C. = 0.0008 - + Occ. 8 b1u --- Virt. 13 b1g -0.90699 X - Occ. 8 b1u --- Virt. 21 b1g -0.39989 X - Occ. 8 b1u --- Virt. 31 b1g 0.10951 X + Occ. 8 b1u --- Virt. 21 b1g -0.39990 X + Occ. 8 b1u --- Virt. 31 b1g 0.10950 X Occ. 8 b1u --- Virt. 42 b1g -0.06040 X ---------------------------------------------------------------------------- - Root 8 singlet b1u 0.325922951 a.u. 8.8688 eV + Root 8 singlet b1u 0.325922724 a.u. 8.8688 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z -0.06747 - Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0009890180 + Transition Moments X -0.00000 Y 0.00000 Z 0.06747 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0009891618 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0009890180 - - Exciton norm = 1.0001 + Total Oscillator Strength 0.0009891618 + sigma_e = 3.5269 Angstrom sigma_h = 1.2333 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.7352 Angstrom - d_CD = -2.3801 Angstrom + d_CD1 = 2.2936 Angstrom + d_CD2 = -2.3801 Angstrom + d_CD3 = 3.7352 Angstrom Pearson C.C. = 0.0010 - - Occ. 8 b1u --- Virt. 10 ag -0.28119 X - Occ. 8 b1u --- Virt. 15 ag 0.89452 X - Occ. 8 b1u --- Virt. 20 ag -0.23582 X - Occ. 8 b1u --- Virt. 26 ag -0.23849 X - Occ. 8 b1u --- Virt. 40 ag -0.05195 X + + Occ. 8 b1u --- Virt. 10 ag 0.28119 X + Occ. 8 b1u --- Virt. 15 ag -0.89452 X + Occ. 8 b1u --- Virt. 20 ag 0.23583 X + Occ. 8 b1u --- Virt. 26 ag 0.23849 X + Occ. 8 b1u --- Virt. 40 ag 0.05194 X ---------------------------------------------------------------------------- - Root 9 singlet b3g 0.342961771 a.u. 9.3325 eV + Root 9 singlet b3g 0.342962161 a.u. 9.3325 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments X 0.00000 Y 0.00000 Z -0.00000 Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 0.97607 ZZ -0.00000 + Transition Moments YY 0.00000 YZ -0.97606 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000002047 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000002047 - - Exciton norm = 1.0018 + sigma_e = 1.4402 Angstrom sigma_h = 1.2713 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 1.9205 Angstrom - d_CD = -1.3557 Angstrom + d_CD1 = 0.1690 Angstrom + d_CD2 = -1.3557 Angstrom + d_CD3 = 1.9205 Angstrom Pearson C.C. = 0.0005 - - Occ. 3 ag --- Virt. 9 b3g 0.06802 X - Occ. 6 ag --- Virt. 9 b3g -0.93871 X - Occ. 6 ag --- Virt. 17 b3g 0.29390 X - Occ. 6 ag --- Virt. 32 b3g -0.10846 X - Occ. 8 b1u --- Virt. 11 b2u 0.07229 X - Occ. 8 b1u --- Virt. 25 b2u 0.06362 X + + Occ. 3 ag --- Virt. 9 b3g -0.06803 X + Occ. 6 ag --- Virt. 9 b3g 0.93871 X + Occ. 6 ag --- Virt. 17 b3g -0.29390 X + Occ. 6 ag --- Virt. 32 b3g 0.10846 X + Occ. 8 b1u --- Virt. 11 b2u -0.07229 X + Occ. 8 b1u --- Virt. 25 b2u -0.06362 X ---------------------------------------------------------------------------- - Root 10 singlet b1g 0.346394566 a.u. 9.4259 eV + Root 10 singlet b1g 0.346396714 a.u. 9.4259 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY -2.72617 XZ -0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY -2.72617 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000016449 + Electric Quadrupole 0.0000016450 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000016449 - - Exciton norm = 1.0015 + Total Oscillator Strength 0.0000016450 + sigma_e = 2.9369 Angstrom sigma_h = 1.5327 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.1898 Angstrom - d_CD = -2.2348 Angstrom + d_CD1 = 1.4042 Angstrom + d_CD2 = -2.2348 Angstrom + d_CD3 = 3.1898 Angstrom Pearson C.C. = 0.0889 - + Occ. 5 b3u --- Virt. 11 b2u 0.07827 X Occ. 7 b1g --- Virt. 10 ag -0.88448 X Occ. 7 b1g --- Virt. 15 ag -0.21120 X @@ -3797,66 +3801,68 @@ Occ. 7 b1g --- Virt. 20 ag 0.07213 X Occ. 7 b1g --- Virt. 36 ag -0.09602 X ---------------------------------------------------------------------------- - Root 11 singlet b1u 0.360291828 a.u. 9.8040 eV + Root 11 singlet b1u 0.360291669 a.u. 9.8040 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z -0.77727 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.1451145008 + Transition Moments X -0.00000 Y 0.00000 Z 0.77728 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.1451179233 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.1451145008 - - Exciton norm = 1.0019 - sigma_e = 3.1946 Angstrom + Total Oscillator Strength 0.1451179233 + + sigma_e = 3.1945 Angstrom sigma_h = 1.2363 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 3.4171 Angstrom - d_CD = -2.2154 Angstrom + d_CD1 = 1.9583 Angstrom + d_CD2 = -2.2154 Angstrom + d_CD3 = 3.4171 Angstrom Pearson C.C. = 0.0072 - - Occ. 4 b2u --- Virt. 9 b3g -0.09238 X - Occ. 8 b1u --- Virt. 10 ag -0.22833 X - Occ. 8 b1u --- Virt. 15 ag -0.27760 X - Occ. 8 b1u --- Virt. 18 ag -0.51979 X - Occ. 8 b1u --- Virt. 20 ag -0.74490 X - Occ. 8 b1u --- Virt. 26 ag 0.09443 X - Occ. 8 b1u --- Virt. 36 ag 0.11741 X - Occ. 8 b1u --- Virt. 37 ag 0.08516 X + + Occ. 4 b2u --- Virt. 9 b3g 0.09239 X + Occ. 8 b1u --- Virt. 10 ag 0.22833 X + Occ. 8 b1u --- Virt. 15 ag 0.27760 X + Occ. 8 b1u --- Virt. 18 ag 0.51978 X + Occ. 8 b1u --- Virt. 20 ag 0.74490 X + Occ. 8 b1u --- Virt. 26 ag -0.09443 X + Occ. 8 b1u --- Virt. 36 ag -0.11740 X + Occ. 8 b1u --- Virt. 37 ag -0.08516 X ---------------------------------------------------------------------------- - Root 12 singlet b2g 0.370794261 a.u. 10.0898 eV + Root 12 singlet b2g 0.370793810 a.u. 10.0898 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.48226 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Transition Moments X -0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.48223 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000631 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000000631 - - Exciton norm = 1.0003 + sigma_e = 4.1986 Angstrom sigma_h = 1.2343 Angstrom |d_h->e| = 0.0000 Angstrom d_exc = 4.3754 Angstrom - d_CD = -2.7164 Angstrom + d_CD1 = 2.9643 Angstrom + d_CD2 = -2.7164 Angstrom + d_CD3 = 4.3754 Angstrom Pearson C.C. = 0.0007 - - Occ. 7 b1g --- Virt. 9 b3g -0.05230 X - Occ. 8 b1u --- Virt. 12 b3u -0.48002 X + + Occ. 7 b1g --- Virt. 9 b3g -0.05231 X + Occ. 8 b1u --- Virt. 12 b3u -0.48003 X Occ. 8 b1u --- Virt. 19 b3u -0.61254 X - Occ. 8 b1u --- Virt. 23 b3u 0.57753 X - Occ. 8 b1u --- Virt. 30 b3u 0.07044 X - Occ. 8 b1u --- Virt. 33 b3u 0.20774 X + Occ. 8 b1u --- Virt. 23 b3u 0.57752 X + Occ. 8 b1u --- Virt. 30 b3u 0.07043 X + Occ. 8 b1u --- Virt. 33 b3u 0.20775 X Occ. 8 b1u --- Virt. 39 b3u -0.09137 X - Task times cpu: 12.7s wall: 12.7s - - + Task times cpu: 45.6s wall: 45.6s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -3870,18 +3876,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 30 62 + maximum number of blocks 29 62 current total bytes 0 0 - maximum total bytes 316535072 43735224 - maximum total K-bytes 316536 43736 - maximum total M-bytes 317 44 - - + maximum total bytes 59924336 43735224 + maximum total K-bytes 59925 43736 + maximum total M-bytes 60 44 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -3907,7 +3913,7 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, @@ -3931,4 +3937,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 22.6s wall: 22.6s + Total times cpu: 80.7s wall: 80.7s diff --git a/QA/tests/cdft_jarv1/cdft_jarv1.out b/QA/tests/cdft_jarv1/cdft_jarv1.out index 008522a277..c0ce3234a5 100644 --- a/QA/tests/cdft_jarv1/cdft_jarv1.out +++ b/QA/tests/cdft_jarv1/cdft_jarv1.out @@ -1,26 +1,27 @@ - argument 1 = cdft_jarv1.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cdft_jarv1/cdft_jarv1.nw + NWChem w/ OpenMP: maximum threads = 1 - - - Northwest Computational Chemistry Package (NWChem) 6.5 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2013 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -36,20 +37,21 @@ Job information --------------- - hostname = we22708 - program = /home/edo/nwchem/bin/LINUX64/nwchem - date = Tue Jul 28 14:59:19 2015 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 22:55:17 2026 - compiled = Tue_Jul_28_14:49:19_2015 - source = /home/edo/nwchem - nwchem branch = Development - nwchem revision = 21047 - ga revision = 10576 - input = cdft_jarv1.nw + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cdft_jarv1/cdft_jarv1.nw prefix = cdft456. data base = ./cdft456.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -57,40 +59,40 @@ Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + C2F4 C2H4 with displacement: 04.00 Angstroms -------------------------------------------- Scaling coordinates for geometry "molA" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "molA" -> "" --------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.66349300 @@ -99,13 +101,13 @@ 4 H 1.0000 0.00000000 -0.92250300 1.23644600 5 H 1.0000 0.00000000 -0.92250300 -1.23644600 6 H 1.0000 0.00000000 0.92250300 -1.23644600 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 33.4090553162 @@ -114,8 +116,8 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 6 @@ -126,7 +128,7 @@ H 0.00000000 -0.92250300 1.23644600 H 0.00000000 -0.92250300 -1.23644600 H 0.00000000 0.92250300 -1.23644600 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -169,13 +171,15 @@ ------ auto-z ------ - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "molB" -> " " ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.66090500 0.00000000 @@ -184,13 +188,13 @@ 4 F 9.0000 -1.10386600 1.38673200 0.00000000 5 F 9.0000 -1.10386600 -1.38673200 0.00000000 6 F 9.0000 1.10386600 -1.38673200 0.00000000 - + Atomic Mass ----------- - + C 12.000000 F 18.998400 - + Effective nuclear repulsion energy (a.u.) 243.9912930599 @@ -199,26 +203,26 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.32181 @@ -234,10 +238,10 @@ 11 Bend 5 2 6 113.34762 12 Torsion 3 1 2 5 180.00000 13 Torsion 3 1 2 6 0.00000 - 14 Torsion 4 1 2 5 -0.00000 + 14 Torsion 4 1 2 5 0.00000 15 Torsion 4 1 2 6 180.00000 - - + + XYZ format geometry ------------------- 6 @@ -248,7 +252,7 @@ F -1.10386600 1.38673200 0.00000000 F -1.10386600 -1.38673200 0.00000000 F 1.10386600 -1.38673200 0.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -286,13 +290,13 @@ Scaling coordinates for geometry "molAB" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "molAB" -> " " -------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -3.00000000 0.00000000 0.66349300 @@ -307,14 +311,14 @@ 10 F 9.0000 1.00000000 -1.10386600 1.38673200 11 F 9.0000 1.00000000 -1.10386600 -1.38673200 12 F 9.0000 1.00000000 1.10386600 -1.38673200 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 F 18.998400 - + Effective nuclear repulsion energy (a.u.) 370.3203156624 @@ -322,9 +326,9 @@ ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - + -0.0000000000 0.0000000000 0.0000000000 + + XYZ format geometry ------------------- 12 @@ -341,7 +345,7 @@ F 1.00000000 -1.10386600 1.38673200 F 1.00000000 -1.10386600 -1.38673200 F 1.00000000 1.10386600 -1.38673200 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -395,14 +399,14 @@ * 6-31++G* on all atoms - + NWChem DFT Module ----------------- - - + + C2F4 C2H4 with displacement: 04.00 Angstroms - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -415,25 +419,25 @@ 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + 6 S 4.38000000E-02 1.000000 - + 7 P 4.38000000E-02 1.000000 - + 8 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -441,11 +445,11 @@ 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + 3 S 3.60000000E-02 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -467,7 +471,7 @@ Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -479,13 +483,13 @@ Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 50 number of shells: 28 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -494,7 +498,7 @@ Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -507,36 +511,36 @@ Grid pruning is: on Number of quadrature shells: 278 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - + Schwarz screening/accCoul: 1.00D-08 + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -77.32218861 - + Non-variational initial energy ------------------------------ @@ -545,14 +549,15 @@ 2-e energy = 56.142476 HOMO = -0.347627 LUMO = -0.005667 - - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 + + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + Local filesystem for scratch_dir Integral file = ./cdft456.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 14 Max. records in file = 94999998 - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 590439 + No. of bits per label = 8 No. of bits per value = 64 #quartets = 8.260D+04 #integrals = 4.081D+05 #direct = 0.0% #cached =100.0% @@ -560,533 +565,1000 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cdft456.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 506625431 + Max. records in memory = 12 Max. recs in file = 3148758 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 5.61 5612876 - Stack Space remaining (MW): 13.11 13106572 + Heap Space remaining (MW): 25.47 25474444 + Stack Space remaining (MW): 26.21 26213772 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -78.5726896354 -1.12D+02 4.18D-03 5.51D-02 0.7 + d= 0,ls=0.0,diis 1 -78.5726873201 -1.12D+02 4.18D-03 5.51D-02 0.4 4.18D-03 5.51D-02 - d= 0,ls=0.0,diis 2 -78.5923133013 -1.96D-02 1.10D-03 1.83D-03 1.1 + d= 0,ls=0.0,diis 2 -78.5923114480 -1.96D-02 1.10D-03 1.83D-03 0.5 1.10D-03 1.83D-03 - d= 0,ls=0.0,diis 3 -78.5927830042 -4.70D-04 4.34D-04 8.58D-04 1.5 - 4.34D-04 8.58D-04 - d= 0,ls=0.0,diis 4 -78.5932220707 -4.39D-04 7.61D-05 2.60D-05 1.8 - 7.61D-05 2.60D-05 - d= 0,ls=0.0,diis 5 -78.5932368105 -1.47D-05 7.67D-06 5.40D-08 2.2 - 7.67D-06 5.40D-08 - d= 0,ls=0.0,diis 6 -78.5932368416 -3.11D-08 5.89D-07 1.07D-10 2.6 - 5.89D-07 1.07D-10 + d= 0,ls=0.0,diis 3 -78.5927810902 -4.70D-04 4.33D-04 8.58D-04 0.6 + 4.33D-04 8.58D-04 + d= 0,ls=0.0,diis 4 -78.5932200637 -4.39D-04 7.55D-05 2.60D-05 0.8 + 7.55D-05 2.60D-05 + d= 0,ls=0.0,diis 5 -78.5932348060 -1.47D-05 7.35D-06 5.40D-08 0.9 + 7.35D-06 5.40D-08 + d= 0,ls=0.0,diis 6 -78.5932348370 -3.11D-08 5.77D-07 1.07D-10 1.0 + 5.77D-07 1.07D-10 - Total DFT energy = -78.593236841586 - One electron energy = -170.290410105637 - Coulomb energy = 70.567919763846 - Exchange-Corr. energy = -12.279801815996 + Total DFT energy = -78.593234837020 + One electron energy = -170.290417078545 + Coulomb energy = 70.567927013227 + Exchange-Corr. energy = -12.279800087903 Nuclear repulsion energy = 33.409055316202 - Numeric. integr. density = 16.000000249538 - - Total iterative time = 2.4s + Numeric. integr. density = 16.000001168481 + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.019406D+01 - MO Center= -2.4D-14, 1.4D-13, -5.2D-07, r^2= 4.7D-01 + MO Center= 9.4D-17, 2.2D-15, -5.6D-07, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.701859 1 C s 20 0.701859 2 C s - + 2 0.034816 1 C s 21 0.034816 2 C s + Vector 2 Occ=1.000000D+00 E=-1.019313D+01 - MO Center= -2.4D-14, -7.9D-14, 5.2D-07, r^2= 4.7D-01 + MO Center= 1.6D-16, 1.4D-15, 5.6D-07, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702148 1 C s 20 -0.702148 2 C s - - Vector 3 Occ=1.000000D+00 E=-7.665741D-01 - MO Center= -2.2D-11, -3.1D-10, -4.9D-10, r^2= 1.1D+00 + 2 0.035377 1 C s 21 -0.035377 2 C s + + Vector 3 Occ=1.000000D+00 E=-7.665737D-01 + MO Center= 5.9D-14, 6.0D-13, -1.0D-09, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.311129 1 C s 21 0.311129 2 C s 6 0.235306 1 C s 25 0.235306 2 C s 1 -0.160830 1 C s 20 -0.160830 2 C s - - Vector 4 Occ=1.000000D+00 E=-5.860665D-01 - MO Center= 3.5D-11, 2.3D-09, 5.0D-10, r^2= 2.1D+00 + 5 -0.103354 1 C pz 24 0.103354 2 C pz + 39 0.083721 3 H s 42 0.083721 4 H s + + Vector 4 Occ=1.000000D+00 E=-5.860664D-01 + MO Center= 2.0D-14, 2.7D-13, -3.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.247937 1 C s 21 -0.247937 2 C s - 6 0.244494 1 C s 25 -0.244494 2 C s + 6 0.244495 1 C s 25 -0.244495 2 C s 5 0.172898 1 C pz 24 0.172898 2 C pz - - Vector 5 Occ=1.000000D+00 E=-4.746346D-01 - MO Center= -1.0D-11, -2.4D-09, 1.4D-10, r^2= 1.9D+00 + 39 0.146623 3 H s 42 0.146623 4 H s + 45 -0.146623 5 H s 48 -0.146623 6 H s + + Vector 5 Occ=1.000000D+00 E=-4.746348D-01 + MO Center= 6.5D-15, -1.8D-12, -2.3D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.333588 1 C py 23 0.333588 2 C py + 4 0.333589 1 C py 23 0.333589 2 C py 39 0.156492 3 H s 42 -0.156492 4 H s 45 -0.156492 5 H s 48 0.156492 6 H s - - Vector 6 Occ=1.000000D+00 E=-4.269947D-01 - MO Center= -1.2D-11, 3.0D-09, -1.1D-10, r^2= 1.7D+00 + 8 0.123059 1 C py 27 0.123059 2 C py + 40 0.095178 3 H s 43 -0.095178 4 H s + + Vector 6 Occ=1.000000D+00 E=-4.269945D-01 + MO Center= 5.2D-15, 1.1D-12, 1.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.416237 1 C pz 24 -0.416237 2 C pz - - Vector 7 Occ=1.000000D+00 E=-3.613720D-01 - MO Center= 1.1D-11, -3.1D-09, -2.7D-10, r^2= 2.4D+00 + 9 0.137123 1 C pz 28 -0.137123 2 C pz + 39 0.126447 3 H s 42 0.126447 4 H s + 45 0.126447 5 H s 48 0.126447 6 H s + 40 0.096303 3 H s 43 0.096303 4 H s + + Vector 7 Occ=1.000000D+00 E=-3.613721D-01 + MO Center= 4.3D-15, -3.1D-13, 2.3D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.310651 1 C py 23 -0.310651 2 C py + 4 0.310652 1 C py 23 -0.310652 2 C py 39 0.197878 3 H s 42 -0.197878 4 H s 45 0.197878 5 H s 48 -0.197878 6 H s - 40 0.174319 3 H s 43 -0.174319 4 H s - 46 0.174319 5 H s 49 -0.174319 6 H s - - Vector 8 Occ=1.000000D+00 E=-2.785576D-01 - MO Center= -4.5D-12, 1.2D-11, -3.6D-10, r^2= 1.5D+00 + 40 0.174320 3 H s 43 -0.174320 4 H s + 46 0.174320 5 H s 49 -0.174320 6 H s + + Vector 8 Occ=1.000000D+00 E=-2.785573D-01 + MO Center= 4.3D-15, -5.9D-14, -6.7D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.402869 1 C px 22 0.402869 2 C px 7 0.251944 1 C px 26 0.251944 2 C px - - Vector 9 Occ=0.000000D+00 E=-6.488993D-03 - MO Center= -6.6D-11, 7.8D-12, 8.0D-10, r^2= 3.8D+00 + 11 0.053506 1 C px 30 0.053506 2 C px + 16 -0.028957 1 C dxz 35 0.028957 2 C dxz + + Vector 9 Occ=0.000000D+00 E=-6.488733D-03 + MO Center= 1.5D-13, -4.1D-14, 9.4D-10, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.780260 1 C px 30 -0.780260 2 C px + 11 0.780263 1 C px 30 -0.780263 2 C px 7 0.448433 1 C px 26 -0.448433 2 C px 3 0.371226 1 C px 22 -0.371226 2 C px - - Vector 10 Occ=0.000000D+00 E= 3.643263D-04 - MO Center= -7.2D-10, 2.0D-09, -1.9D-09, r^2= 1.3D+01 + 16 0.042795 1 C dxz 35 0.042795 2 C dxz + + Vector 10 Occ=0.000000D+00 E= 3.608151D-04 + MO Center= 3.3D-13, 2.9D-11, -6.1D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.461357 1 C s 29 1.461357 2 C s - 41 -0.998872 3 H s 44 -0.998872 4 H s - 47 -0.998872 5 H s 50 -0.998872 6 H s - 13 0.334446 1 C pz 32 -0.334446 2 C pz - 6 0.257072 1 C s 25 0.257072 2 C s - - Vector 11 Occ=0.000000D+00 E= 1.858703D-02 - MO Center= -4.3D-11, 3.1D-09, 1.6D-09, r^2= 1.6D+01 + 10 1.461587 1 C s 29 1.461587 2 C s + 41 -0.998969 3 H s 44 -0.998969 4 H s + 47 -0.998969 5 H s 50 -0.998969 6 H s + 13 0.334506 1 C pz 32 -0.334506 2 C pz + 6 0.257034 1 C s 25 0.257034 2 C s + + Vector 11 Occ=0.000000D+00 E= 1.858093D-02 + MO Center= 1.0D-13, 1.9D-11, 5.4D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.768987 1 C s 29 -3.768987 2 C s - 41 -1.574838 3 H s 44 -1.574838 4 H s - 47 1.574838 5 H s 50 1.574838 6 H s - 6 0.410701 1 C s 25 -0.410701 2 C s - 13 -0.166865 1 C pz 32 -0.166865 2 C pz - - Vector 12 Occ=0.000000D+00 E= 2.183303D-02 - MO Center= 4.2D-15, -2.9D-09, -7.9D-10, r^2= 1.5D+01 + 10 3.768202 1 C s 29 -3.768202 2 C s + 41 -1.575249 3 H s 44 -1.575249 4 H s + 47 1.575249 5 H s 50 1.575249 6 H s + 6 0.410692 1 C s 25 -0.410692 2 C s + 13 -0.166247 1 C pz 32 -0.166247 2 C pz + + Vector 12 Occ=0.000000D+00 E= 2.182516D-02 + MO Center= 5.2D-16, -2.9D-11, -2.5D-09, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.943109 3 H s 44 -1.943109 4 H s - 47 -1.943109 5 H s 50 1.943109 6 H s - 12 -0.722868 1 C py 31 -0.722868 2 C py - - Vector 13 Occ=0.000000D+00 E= 5.561000D-02 - MO Center= 2.8D-13, -2.8D-09, 1.2D-09, r^2= 2.0D+01 + 41 1.943534 3 H s 44 -1.943534 4 H s + 47 -1.943534 5 H s 50 1.943534 6 H s + 12 -0.723165 1 C py 31 -0.723165 2 C py + 40 0.149158 3 H s 43 -0.149158 4 H s + 46 -0.149158 5 H s 49 0.149158 6 H s + + Vector 13 Occ=0.000000D+00 E= 5.558566D-02 + MO Center= 2.1D-16, 6.8D-12, 2.7D-09, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 5.101920 3 H s 44 -5.101920 4 H s - 47 5.101920 5 H s 50 -5.101920 6 H s - 12 -3.554548 1 C py 31 3.554548 2 C py - 8 -0.243195 1 C py 27 0.243195 2 C py - 40 0.230164 3 H s 43 -0.230164 4 H s - - Vector 14 Occ=0.000000D+00 E= 6.930768D-02 - MO Center= -3.2D-10, 9.0D-13, -1.8D-09, r^2= 9.4D+00 + 41 5.104435 3 H s 44 -5.104435 4 H s + 47 5.104435 5 H s 50 -5.104435 6 H s + 12 -3.557589 1 C py 31 3.557589 2 C py + 8 -0.243278 1 C py 27 0.243278 2 C py + 40 0.230390 3 H s 43 -0.230390 4 H s + + Vector 14 Occ=0.000000D+00 E= 6.930774D-02 + MO Center= 1.4D-13, -6.2D-15, -2.0D-09, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.601858 1 C px 30 0.601858 2 C px - 7 -0.233429 1 C px 26 -0.233429 2 C px + 7 -0.233430 1 C px 26 -0.233430 2 C px 3 -0.157222 1 C px 22 -0.157222 2 C px - - Vector 15 Occ=0.000000D+00 E= 8.311044D-02 - MO Center= 6.4D-10, 1.2D-11, -1.6D-09, r^2= 1.1D+01 + + Vector 15 Occ=0.000000D+00 E= 8.311000D-02 + MO Center= -1.8D-13, 3.7D-12, -8.2D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.801008 1 C pz 32 -1.801008 2 C pz - 10 1.316610 1 C s 29 1.316610 2 C s - 41 -0.527523 3 H s 44 -0.527523 4 H s - 47 -0.527523 5 H s 50 -0.527523 6 H s - 6 0.307102 1 C s 25 0.307102 2 C s - - Vector 16 Occ=0.000000D+00 E= 1.288273D-01 - MO Center= -8.2D-09, 2.6D-10, 1.2D-09, r^2= 1.6D+01 + 13 1.801031 1 C pz 32 -1.801031 2 C pz + 10 1.316728 1 C s 29 1.316728 2 C s + 41 -0.527569 3 H s 44 -0.527569 4 H s + 47 -0.527569 5 H s 50 -0.527569 6 H s + 6 0.307080 1 C s 25 0.307080 2 C s + + Vector 16 Occ=0.000000D+00 E= 1.288129D-01 + MO Center= -1.9D-11, -1.2D-11, -3.7D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 28.724697 1 C s 29 -28.724697 2 C s - 13 -11.311449 1 C pz 32 -11.311449 2 C pz - 41 3.659771 3 H s 44 3.659771 4 H s - 47 -3.659771 5 H s 50 -3.659771 6 H s - 6 0.236288 1 C s 25 -0.236288 2 C s - + 10 28.716555 1 C s 29 -28.716555 2 C s + 13 -11.309726 1 C pz 32 -11.309726 2 C pz + 41 3.660194 3 H s 44 3.660194 4 H s + 47 -3.660194 5 H s 50 -3.660194 6 H s + 6 0.236434 1 C s 25 -0.236434 2 C s + Vector 17 Occ=0.000000D+00 E= 1.289415D-01 - MO Center= 8.1D-09, 3.3D-12, 1.4D-09, r^2= 1.0D+01 + MO Center= 1.9D-11, -2.1D-14, 1.8D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.006089 1 C px 30 -2.006089 2 C px - 7 -0.493825 1 C px 26 0.493825 2 C px + 11 2.006088 1 C px 30 -2.006088 2 C px + 7 -0.493827 1 C px 26 0.493827 2 C px 3 -0.269808 1 C px 22 0.269808 2 C px - - Vector 18 Occ=0.000000D+00 E= 1.349121D-01 - MO Center= 2.2D-10, 1.6D-10, -1.2D-09, r^2= 1.2D+01 + + Vector 18 Occ=0.000000D+00 E= 1.349018D-01 + MO Center= -2.4D-13, 1.1D-11, 3.2D-09, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.580450 1 C s 29 4.580450 2 C s - 41 -1.890061 3 H s 44 -1.890061 4 H s - 47 -1.890061 5 H s 50 -1.890061 6 H s - 13 0.851478 1 C pz 32 -0.851478 2 C pz - 40 -0.460425 3 H s 43 -0.460425 4 H s - - Vector 19 Occ=0.000000D+00 E= 1.488441D-01 - MO Center= 5.4D-13, 5.1D-09, -1.5D-09, r^2= 1.4D+01 + 10 4.580399 1 C s 29 4.580399 2 C s + 41 -1.890040 3 H s 44 -1.890040 4 H s + 47 -1.890040 5 H s 50 -1.890040 6 H s + 13 0.851439 1 C pz 32 -0.851439 2 C pz + 40 -0.460341 3 H s 43 -0.460341 4 H s + + Vector 19 Occ=0.000000D+00 E= 1.488214D-01 + MO Center= 9.3D-16, -1.0D-11, -3.0D-09, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.734995 3 H s 44 -3.734995 4 H s - 47 -3.734995 5 H s 50 3.734995 6 H s - 12 -2.510226 1 C py 31 -2.510226 2 C py - 8 0.386623 1 C py 27 0.386623 2 C py - 4 0.202473 1 C py 23 0.202473 2 C py - - Vector 20 Occ=0.000000D+00 E= 1.638292D-01 - MO Center= 6.4D-11, -8.7D-10, 5.6D-10, r^2= 1.3D+01 + 41 3.734953 3 H s 44 -3.734953 4 H s + 47 -3.734953 5 H s 50 3.734953 6 H s + 12 -2.510314 1 C py 31 -2.510314 2 C py + 8 0.386578 1 C py 27 0.386578 2 C py + 4 0.202458 1 C py 23 0.202458 2 C py + + Vector 20 Occ=0.000000D+00 E= 1.638197D-01 + MO Center= -5.5D-14, -6.1D-11, -1.4D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 27.297631 1 C s 29 -27.297631 2 C s - 13 -5.835297 1 C pz 32 -5.835297 2 C pz - 41 -1.621263 3 H s 44 -1.621263 4 H s - 47 1.621263 5 H s 50 1.621263 6 H s - 6 -0.781799 1 C s 25 0.781799 2 C s - - Vector 21 Occ=0.000000D+00 E= 1.837931D-01 - MO Center= 9.2D-14, 1.1D-09, 6.4D-10, r^2= 1.6D+01 + 10 27.306554 1 C s 29 -27.306554 2 C s + 13 -5.838727 1 C pz 32 -5.838727 2 C pz + 41 -1.620151 3 H s 44 -1.620151 4 H s + 47 1.620151 5 H s 50 1.620151 6 H s + 6 -0.781635 1 C s 25 0.781635 2 C s + + Vector 21 Occ=0.000000D+00 E= 1.837465D-01 + MO Center= 7.3D-16, 5.1D-11, 2.3D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 9.439456 1 C py 31 -9.439456 2 C py - 41 -8.104858 3 H s 44 8.104857 4 H s - 47 -8.104858 5 H s 50 8.104857 6 H s - 40 -0.231367 3 H s 43 0.231368 4 H s - 46 -0.231367 5 H s 49 0.231368 6 H s - - Vector 22 Occ=0.000000D+00 E= 1.840727D-01 - MO Center= 1.8D-10, 2.4D-08, 1.3D-09, r^2= 6.1D+00 + 12 9.439697 1 C py 31 -9.439697 2 C py + 41 -8.104327 3 H s 44 8.104327 4 H s + 47 -8.104327 5 H s 50 8.104327 6 H s + 40 -0.231650 3 H s 43 0.231650 4 H s + 46 -0.231650 5 H s 49 0.231650 6 H s + + Vector 22 Occ=0.000000D+00 E= 1.840718D-01 + MO Center= -7.0D-14, -1.3D-11, 1.4D-09, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.462262 1 C s 25 1.462262 2 C s - 40 -1.183590 3 H s 43 -1.183590 4 H s - 46 -1.183590 5 H s 49 -1.183590 6 H s - 9 0.660648 1 C pz 28 -0.660648 2 C pz - 10 -0.520481 1 C s 29 -0.520481 2 C s - - Vector 23 Occ=0.000000D+00 E= 1.957228D-01 - MO Center= 4.9D-12, -3.0D-08, 1.7D-10, r^2= 5.0D+00 + 6 1.462243 1 C s 25 1.462243 2 C s + 40 -1.183620 3 H s 43 -1.183620 4 H s + 46 -1.183620 5 H s 49 -1.183620 6 H s + 9 0.660654 1 C pz 28 -0.660654 2 C pz + 10 -0.520184 1 C s 29 -0.520184 2 C s + + Vector 23 Occ=0.000000D+00 E= 1.957214D-01 + MO Center= 2.0D-15, 9.5D-12, 4.9D-11, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -1.204741 3 H s 43 1.204741 4 H s - 46 1.204741 5 H s 49 -1.204741 6 H s - 12 1.188822 1 C py 31 1.188822 2 C py - 41 -1.112602 3 H s 44 1.112602 4 H s - 47 1.112602 5 H s 50 -1.112602 6 H s - - Vector 24 Occ=0.000000D+00 E= 2.498483D-01 - MO Center= -5.4D-12, -1.5D-09, -1.8D-10, r^2= 6.2D+00 + 40 -1.204751 3 H s 43 1.204751 4 H s + 46 1.204751 5 H s 49 -1.204751 6 H s + 12 1.188523 1 C py 31 1.188523 2 C py + 41 -1.112138 3 H s 44 1.112138 4 H s + 47 1.112138 5 H s 50 -1.112138 6 H s + + Vector 24 Occ=0.000000D+00 E= 2.498473D-01 + MO Center= -2.0D-14, -4.8D-12, 2.1D-09, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 20.448956 1 C s 29 -20.448956 2 C s - 13 -4.629837 1 C pz 32 -4.629837 2 C pz - 40 -1.465781 3 H s 43 -1.465781 4 H s - 46 1.465781 5 H s 49 1.465781 6 H s - 6 1.140856 1 C s 25 -1.140856 2 C s - - Vector 25 Occ=0.000000D+00 E= 3.915128D-01 - MO Center= -1.6D-12, 2.7D-09, 1.6D-09, r^2= 4.6D+00 + 10 20.448595 1 C s 29 -20.448595 2 C s + 13 -4.629866 1 C pz 32 -4.629866 2 C pz + 40 -1.465780 3 H s 43 -1.465780 4 H s + 46 1.465780 5 H s 49 1.465780 6 H s + 6 1.140919 1 C s 25 -1.140919 2 C s + + Vector 25 Occ=0.000000D+00 E= 3.915100D-01 + MO Center= -1.6D-14, 2.9D-12, -4.3D-10, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.021368 1 C s 29 -10.021368 2 C s - 13 -4.574345 1 C pz 32 -4.574345 2 C pz - 6 -3.657267 1 C s 25 3.657267 2 C s - 9 2.915163 1 C pz 28 2.915163 2 C pz - 41 1.688819 3 H s 44 1.688819 4 H s - - Vector 26 Occ=0.000000D+00 E= 4.166930D-01 - MO Center= -3.5D-12, 8.4D-10, 1.8D-09, r^2= 8.2D+00 + 10 10.021436 1 C s 29 -10.021436 2 C s + 13 -4.574236 1 C pz 32 -4.574236 2 C pz + 6 -3.657277 1 C s 25 3.657277 2 C s + 9 2.915177 1 C pz 28 2.915177 2 C pz + 41 1.688681 3 H s 44 1.688681 4 H s + + Vector 26 Occ=0.000000D+00 E= 4.166729D-01 + MO Center= 3.0D-15, -2.7D-13, 3.0D-10, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 8.433188 1 C py 31 -8.433188 2 C py - 41 -5.816250 3 H s 44 5.816250 4 H s - 47 -5.816250 5 H s 50 5.816250 6 H s - 40 -2.398493 3 H s 43 2.398493 4 H s - 46 -2.398493 5 H s 49 2.398493 6 H s - - Vector 27 Occ=0.000000D+00 E= 5.852712D-01 - MO Center= -4.0D-11, -3.0D-10, -2.4D-09, r^2= 4.2D+00 + 12 8.431814 1 C py 31 -8.431814 2 C py + 41 -5.814932 3 H s 44 5.814932 4 H s + 47 -5.814932 5 H s 50 5.814932 6 H s + 40 -2.398474 3 H s 43 2.398474 4 H s + 46 -2.398474 5 H s 49 2.398474 6 H s + + Vector 27 Occ=0.000000D+00 E= 5.852710D-01 + MO Center= 5.2D-14, 7.7D-13, -1.8D-10, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.249309 1 C pz 28 -1.249309 2 C pz - 13 -0.978338 1 C pz 32 0.978338 2 C pz - 10 -0.710429 1 C s 29 -0.710429 2 C s - 5 -0.592820 1 C pz 24 0.592820 2 C pz - 6 0.329226 1 C s 25 0.329226 2 C s - - + 9 1.249310 1 C pz 28 -1.249310 2 C pz + 13 -0.978336 1 C pz 32 0.978336 2 C pz + 10 -0.710423 1 C s 29 -0.710423 2 C s + 5 -0.592821 1 C pz 24 0.592821 2 C pz + 6 0.329230 1 C s 25 0.329230 2 C s + + Vector 28 Occ=0.000000D+00 E= 6.731529D-01 + MO Center= 1.0D-14, 9.7D-16, -4.8D-09, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.854024 1 C px 26 0.854024 2 C px + 3 -0.753270 1 C px 22 -0.753270 2 C px + 11 -0.321451 1 C px 30 -0.321451 2 C px + 16 0.097167 1 C dxz 35 -0.097167 2 C dxz + + Vector 29 Occ=0.000000D+00 E= 7.213388D-01 + MO Center= 1.8D-14, -9.3D-15, 4.7D-09, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.382756 1 C px 26 -1.382756 2 C px + 11 -0.907400 1 C px 30 0.907400 2 C px + 3 -0.788217 1 C px 22 0.788217 2 C px + + Vector 30 Occ=0.000000D+00 E= 7.465630D-01 + MO Center= 9.9D-16, -7.8D-13, -7.6D-11, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.793548 3 H s 44 -1.793548 4 H s + 47 -1.793548 5 H s 50 1.793548 6 H s + 12 -1.487850 1 C py 31 -1.487850 2 C py + 8 1.080243 1 C py 27 1.080243 2 C py + 4 -0.656353 1 C py 23 -0.656353 2 C py + + Vector 31 Occ=0.000000D+00 E= 8.247746D-01 + MO Center= 2.2D-14, -5.6D-13, 2.0D-10, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.113742 1 C pz 28 2.113742 2 C pz + 41 1.419530 3 H s 44 1.419530 4 H s + 47 -1.419530 5 H s 50 -1.419530 6 H s + 13 -1.307645 1 C pz 32 -1.307645 2 C pz + 10 -1.262976 1 C s 29 1.262976 2 C s + + Vector 32 Occ=0.000000D+00 E= 8.990755D-01 + MO Center= 1.1D-15, -1.1D-11, -2.5D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.402422 3 H s 43 -1.402422 4 H s + 46 -1.402422 5 H s 49 1.402422 6 H s + 8 -0.942326 1 C py 27 -0.942326 2 C py + 39 -0.495838 3 H s 42 0.495838 4 H s + 45 0.495838 5 H s 48 -0.495838 6 H s + + Vector 33 Occ=0.000000D+00 E= 9.275138D-01 + MO Center= -6.7D-14, 8.6D-12, -2.0D-09, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.403535 1 C s 29 2.403536 2 C s + 6 -1.212776 1 C s 25 -1.212776 2 C s + 41 -0.811274 3 H s 44 -0.811274 4 H s + 47 -0.811274 5 H s 50 -0.811274 6 H s + 2 0.717219 1 C s 21 0.717219 2 C s + + Vector 34 Occ=0.000000D+00 E= 9.624536D-01 + MO Center= -2.1D-17, -2.8D-12, 2.5D-09, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 4.038081 1 C py 27 -4.038081 2 C py + 12 3.122777 1 C py 31 -3.122777 2 C py + 40 -2.593011 3 H s 43 2.593011 4 H s + 46 -2.593011 5 H s 49 2.593011 6 H s + 41 -1.798997 3 H s 44 1.798997 4 H s + + Vector 35 Occ=0.000000D+00 E= 9.887714D-01 + MO Center= -2.6D-14, 1.6D-12, -5.6D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.335566 1 C s 25 2.335566 2 C s + 2 -1.181410 1 C s 21 -1.181410 2 C s + 10 -1.095006 1 C s 29 -1.095006 2 C s + 40 -0.944450 3 H s 43 -0.944450 4 H s + 46 -0.944450 5 H s 49 -0.944450 6 H s + + Vector 36 Occ=0.000000D+00 E= 1.013042D+00 + MO Center= -2.3D-15, 2.2D-12, 7.5D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.221985 1 C s 29 -6.221985 2 C s + 6 1.947975 1 C s 25 -1.947975 2 C s + 40 -1.435792 3 H s 43 -1.435792 4 H s + 46 1.435792 5 H s 49 1.435792 6 H s + 13 -1.163985 1 C pz 32 -1.163985 2 C pz + + Vector 37 Occ=0.000000D+00 E= 1.170839D+00 + MO Center= -6.4D-14, -3.3D-12, 5.8D-10, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 12.670909 1 C s 29 -12.670909 2 C s + 6 -5.606544 1 C s 25 5.606544 2 C s + 13 -3.107774 1 C pz 32 -3.107774 2 C pz + 9 2.047682 1 C pz 28 2.047682 2 C pz + 2 1.483763 1 C s 21 -1.483763 2 C s + + Vector 38 Occ=0.000000D+00 E= 1.267142D+00 + MO Center= 9.8D-15, 4.2D-12, 3.5D-11, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.479679 1 C py 31 -3.479679 2 C py + 41 -2.556783 3 H s 44 2.556783 4 H s + 47 -2.556783 5 H s 50 2.556783 6 H s + 8 -1.770668 1 C py 27 1.770668 2 C py + 39 0.717981 3 H s 42 -0.717981 4 H s + + Vector 39 Occ=0.000000D+00 E= 1.452985D+00 + MO Center= -4.6D-15, 5.8D-15, -1.8D-10, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.073240 1 C dxz 35 -1.073240 2 C dxz + 3 0.169099 1 C px 22 0.169099 2 C px + 7 -0.028939 1 C px 26 -0.028939 2 C px + + Vector 40 Occ=0.000000D+00 E= 1.533020D+00 + MO Center= -1.2D-14, 5.8D-14, -8.3D-10, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.178054 1 C dxy 34 1.178054 2 C dxy + + Vector 41 Occ=0.000000D+00 E= 1.823606D+00 + MO Center= -1.8D-14, 5.2D-14, 8.3D-10, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.277467 1 C dxy 34 -1.277467 2 C dxy + + Vector 42 Occ=0.000000D+00 E= 1.893584D+00 + MO Center= -6.9D-15, -7.3D-13, -5.1D-10, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.773954 1 C s 25 0.773954 2 C s + 14 -0.691919 1 C dxx 33 -0.691919 2 C dxx + 17 0.533532 1 C dyy 36 0.533532 2 C dyy + 10 -0.482644 1 C s 29 -0.482644 2 C s + 39 -0.393171 3 H s 42 -0.393171 4 H s + + Vector 43 Occ=0.000000D+00 E= 2.042602D+00 + MO Center= -1.1D-15, 9.3D-13, -5.7D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.181929 1 C dyz 37 -1.181929 2 C dyz + 39 -0.571999 3 H s 42 0.571999 4 H s + 45 0.571999 5 H s 48 -0.571999 6 H s + 41 0.539977 3 H s 44 -0.539977 4 H s + 47 -0.539977 5 H s 50 0.539977 6 H s + + Vector 44 Occ=0.000000D+00 E= 2.126256D+00 + MO Center= -4.8D-15, 5.7D-15, -2.7D-10, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.627403 1 C dzz 38 0.627403 2 C dzz + 9 -0.558736 1 C pz 28 0.558736 2 C pz + 17 -0.550097 1 C dyy 36 -0.550097 2 C dyy + 2 -0.454223 1 C s 21 -0.454223 2 C s + 5 0.317028 1 C pz 24 -0.317028 2 C pz + + Vector 45 Occ=0.000000D+00 E= 2.313881D+00 + MO Center= -3.7D-15, -3.0D-14, 6.1D-10, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.294168 1 C s 29 -3.294168 2 C s + 6 -1.428255 1 C s 25 1.428255 2 C s + 14 0.705136 1 C dxx 33 -0.705136 2 C dxx + 17 -0.661832 1 C dyy 36 0.661832 2 C dyy + 13 -0.509811 1 C pz 32 -0.509811 2 C pz + + Vector 46 Occ=0.000000D+00 E= 2.388888D+00 + MO Center= -7.9D-15, 2.0D-14, 2.3D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.580622 1 C dxz 35 1.580622 2 C dxz + 7 -0.344022 1 C px 26 0.344022 2 C px + 11 0.154880 1 C px 30 -0.154880 2 C px + 3 -0.104645 1 C px 22 0.104645 2 C px + + Vector 47 Occ=0.000000D+00 E= 2.715901D+00 + MO Center= 3.1D-16, 4.4D-13, 2.4D-10, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.684309 1 C dyz 37 1.684309 2 C dyz + 12 -1.148298 1 C py 31 1.148298 2 C py + 41 0.807474 3 H s 44 -0.807474 4 H s + 47 0.807474 5 H s 50 -0.807474 6 H s + 39 -0.493859 3 H s 42 0.493859 4 H s + + Vector 48 Occ=0.000000D+00 E= 2.736111D+00 + MO Center= -1.0D-15, -1.7D-13, 2.4D-10, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.893509 1 C s 29 -2.893509 2 C s + 6 -2.502192 1 C s 25 2.502192 2 C s + 9 1.515412 1 C pz 28 1.515412 2 C pz + 13 -1.265141 1 C pz 32 -1.265141 2 C pz + 19 -1.142761 1 C dzz 38 1.142761 2 C dzz + + Vector 49 Occ=0.000000D+00 E= 4.174974D+00 + MO Center= -7.8D-16, -3.0D-14, -3.8D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.137054 1 C s 21 2.137054 2 C s + 17 -1.331674 1 C dyy 36 -1.331674 2 C dyy + 14 -1.310974 1 C dxx 33 -1.310974 2 C dxx + 19 -1.256875 1 C dzz 38 -1.256875 2 C dzz + 6 1.197265 1 C s 25 1.197265 2 C s + + Vector 50 Occ=0.000000D+00 E= 4.262451D+00 + MO Center= -2.8D-15, -2.3D-15, 3.8D-09, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.415945 1 C s 29 -2.415945 2 C s + 6 -2.052186 1 C s 25 2.052186 2 C s + 2 -1.978623 1 C s 21 1.978623 2 C s + 19 1.722456 1 C dzz 38 -1.722456 2 C dzz + 17 1.279138 1 C dyy 36 -1.279138 2 C dyy + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.019406D+01 - MO Center= -2.4D-14, 1.4D-13, -5.2D-07, r^2= 4.7D-01 + MO Center= 1.1D-16, 2.2D-15, -5.6D-07, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.701859 1 C s 20 0.701859 2 C s - + 2 0.034816 1 C s 21 0.034816 2 C s + Vector 2 Occ=1.000000D+00 E=-1.019313D+01 - MO Center= -2.4D-14, -7.8D-14, 5.2D-07, r^2= 4.7D-01 + MO Center= 1.1D-16, 1.3D-15, 5.6D-07, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702148 1 C s 20 -0.702148 2 C s - - Vector 3 Occ=1.000000D+00 E=-7.665741D-01 - MO Center= -2.2D-11, -3.1D-10, -4.9D-10, r^2= 1.1D+00 + 2 0.035377 1 C s 21 -0.035377 2 C s + + Vector 3 Occ=1.000000D+00 E=-7.665737D-01 + MO Center= 5.9D-14, 6.0D-13, -1.0D-09, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.311129 1 C s 21 0.311129 2 C s 6 0.235306 1 C s 25 0.235306 2 C s 1 -0.160830 1 C s 20 -0.160830 2 C s - - Vector 4 Occ=1.000000D+00 E=-5.860665D-01 - MO Center= 3.5D-11, 2.3D-09, 5.0D-10, r^2= 2.1D+00 + 5 -0.103354 1 C pz 24 0.103354 2 C pz + 39 0.083721 3 H s 42 0.083721 4 H s + + Vector 4 Occ=1.000000D+00 E=-5.860664D-01 + MO Center= 2.0D-14, 2.7D-13, -3.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.247937 1 C s 21 -0.247937 2 C s - 6 0.244494 1 C s 25 -0.244494 2 C s + 6 0.244495 1 C s 25 -0.244495 2 C s 5 0.172898 1 C pz 24 0.172898 2 C pz - - Vector 5 Occ=1.000000D+00 E=-4.746346D-01 - MO Center= -1.0D-11, -2.4D-09, 1.4D-10, r^2= 1.9D+00 + 39 0.146623 3 H s 42 0.146623 4 H s + 45 -0.146623 5 H s 48 -0.146623 6 H s + + Vector 5 Occ=1.000000D+00 E=-4.746348D-01 + MO Center= 6.5D-15, -1.8D-12, -2.3D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.333588 1 C py 23 0.333588 2 C py + 4 0.333589 1 C py 23 0.333589 2 C py 39 0.156492 3 H s 42 -0.156492 4 H s 45 -0.156492 5 H s 48 0.156492 6 H s - - Vector 6 Occ=1.000000D+00 E=-4.269947D-01 - MO Center= -1.2D-11, 3.0D-09, -1.1D-10, r^2= 1.7D+00 + 8 0.123059 1 C py 27 0.123059 2 C py + 40 0.095178 3 H s 43 -0.095178 4 H s + + Vector 6 Occ=1.000000D+00 E=-4.269945D-01 + MO Center= 5.1D-15, 1.1D-12, 1.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.416237 1 C pz 24 -0.416237 2 C pz - - Vector 7 Occ=1.000000D+00 E=-3.613720D-01 - MO Center= 1.1D-11, -3.1D-09, -2.7D-10, r^2= 2.4D+00 + 9 0.137123 1 C pz 28 -0.137123 2 C pz + 39 0.126447 3 H s 42 0.126447 4 H s + 45 0.126447 5 H s 48 0.126447 6 H s + 40 0.096303 3 H s 43 0.096303 4 H s + + Vector 7 Occ=1.000000D+00 E=-3.613721D-01 + MO Center= 4.4D-15, -3.1D-13, 2.3D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.310651 1 C py 23 -0.310651 2 C py + 4 0.310652 1 C py 23 -0.310652 2 C py 39 0.197878 3 H s 42 -0.197878 4 H s 45 0.197878 5 H s 48 -0.197878 6 H s - 40 0.174319 3 H s 43 -0.174319 4 H s - 46 0.174319 5 H s 49 -0.174319 6 H s - - Vector 8 Occ=1.000000D+00 E=-2.785576D-01 - MO Center= -4.5D-12, 1.2D-11, -3.6D-10, r^2= 1.5D+00 + 40 0.174320 3 H s 43 -0.174320 4 H s + 46 0.174320 5 H s 49 -0.174320 6 H s + + Vector 8 Occ=1.000000D+00 E=-2.785573D-01 + MO Center= 3.2D-15, -5.9D-14, -6.7D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.402869 1 C px 22 0.402869 2 C px 7 0.251944 1 C px 26 0.251944 2 C px - - Vector 9 Occ=0.000000D+00 E=-6.488993D-03 - MO Center= -6.6D-11, 7.8D-12, 8.0D-10, r^2= 3.8D+00 + 11 0.053506 1 C px 30 0.053506 2 C px + 16 -0.028957 1 C dxz 35 0.028957 2 C dxz + + Vector 9 Occ=0.000000D+00 E=-6.488733D-03 + MO Center= 1.4D-13, -4.1D-14, 9.4D-10, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.780260 1 C px 30 -0.780260 2 C px + 11 0.780263 1 C px 30 -0.780263 2 C px 7 0.448433 1 C px 26 -0.448433 2 C px 3 0.371226 1 C px 22 -0.371226 2 C px - - Vector 10 Occ=0.000000D+00 E= 3.643263D-04 - MO Center= -7.2D-10, 2.0D-09, -1.9D-09, r^2= 1.3D+01 + 16 0.042795 1 C dxz 35 0.042795 2 C dxz + + Vector 10 Occ=0.000000D+00 E= 3.608151D-04 + MO Center= 3.4D-13, 3.0D-11, -6.1D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.461357 1 C s 29 1.461357 2 C s - 41 -0.998872 3 H s 44 -0.998872 4 H s - 47 -0.998872 5 H s 50 -0.998872 6 H s - 13 0.334446 1 C pz 32 -0.334446 2 C pz - 6 0.257072 1 C s 25 0.257072 2 C s - - Vector 11 Occ=0.000000D+00 E= 1.858703D-02 - MO Center= -4.3D-11, 3.1D-09, 1.6D-09, r^2= 1.6D+01 + 10 1.461587 1 C s 29 1.461587 2 C s + 41 -0.998969 3 H s 44 -0.998969 4 H s + 47 -0.998969 5 H s 50 -0.998969 6 H s + 13 0.334506 1 C pz 32 -0.334506 2 C pz + 6 0.257034 1 C s 25 0.257034 2 C s + + Vector 11 Occ=0.000000D+00 E= 1.858093D-02 + MO Center= 1.1D-13, 1.9D-11, 5.4D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.768987 1 C s 29 -3.768987 2 C s - 41 -1.574838 3 H s 44 -1.574838 4 H s - 47 1.574838 5 H s 50 1.574838 6 H s - 6 0.410701 1 C s 25 -0.410701 2 C s - 13 -0.166865 1 C pz 32 -0.166865 2 C pz - - Vector 12 Occ=0.000000D+00 E= 2.183303D-02 - MO Center= 4.2D-15, -2.9D-09, -7.9D-10, r^2= 1.5D+01 + 10 3.768202 1 C s 29 -3.768202 2 C s + 41 -1.575249 3 H s 44 -1.575249 4 H s + 47 1.575249 5 H s 50 1.575249 6 H s + 6 0.410692 1 C s 25 -0.410692 2 C s + 13 -0.166247 1 C pz 32 -0.166247 2 C pz + + Vector 12 Occ=0.000000D+00 E= 2.182516D-02 + MO Center= 5.2D-16, -3.0D-11, -2.5D-09, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.943109 3 H s 44 -1.943109 4 H s - 47 -1.943109 5 H s 50 1.943109 6 H s - 12 -0.722868 1 C py 31 -0.722868 2 C py - - Vector 13 Occ=0.000000D+00 E= 5.561000D-02 - MO Center= 2.8D-13, -2.8D-09, 1.2D-09, r^2= 2.0D+01 + 41 1.943534 3 H s 44 -1.943534 4 H s + 47 -1.943534 5 H s 50 1.943534 6 H s + 12 -0.723165 1 C py 31 -0.723165 2 C py + 40 0.149158 3 H s 43 -0.149158 4 H s + 46 -0.149158 5 H s 49 0.149158 6 H s + + Vector 13 Occ=0.000000D+00 E= 5.558566D-02 + MO Center= 2.1D-16, -2.5D-12, 2.7D-09, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 5.101920 3 H s 44 -5.101920 4 H s - 47 5.101920 5 H s 50 -5.101920 6 H s - 12 -3.554548 1 C py 31 3.554548 2 C py - 8 -0.243195 1 C py 27 0.243195 2 C py - 40 0.230164 3 H s 43 -0.230164 4 H s - - Vector 14 Occ=0.000000D+00 E= 6.930768D-02 - MO Center= -3.2D-10, 9.0D-13, -1.8D-09, r^2= 9.4D+00 + 41 5.104435 3 H s 44 -5.104435 4 H s + 47 5.104435 5 H s 50 -5.104435 6 H s + 12 -3.557589 1 C py 31 3.557589 2 C py + 8 -0.243278 1 C py 27 0.243278 2 C py + 40 0.230390 3 H s 43 -0.230390 4 H s + + Vector 14 Occ=0.000000D+00 E= 6.930774D-02 + MO Center= 1.2D-13, -6.2D-15, -2.0D-09, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.601858 1 C px 30 0.601858 2 C px - 7 -0.233429 1 C px 26 -0.233429 2 C px + 7 -0.233430 1 C px 26 -0.233430 2 C px 3 -0.157222 1 C px 22 -0.157222 2 C px - - Vector 15 Occ=0.000000D+00 E= 8.311044D-02 - MO Center= 6.4D-10, 1.2D-11, -1.6D-09, r^2= 1.1D+01 + + Vector 15 Occ=0.000000D+00 E= 8.311000D-02 + MO Center= -1.7D-13, 3.5D-12, -8.3D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.801008 1 C pz 32 -1.801008 2 C pz - 10 1.316610 1 C s 29 1.316610 2 C s - 41 -0.527523 3 H s 44 -0.527523 4 H s - 47 -0.527523 5 H s 50 -0.527523 6 H s - 6 0.307102 1 C s 25 0.307102 2 C s - - Vector 16 Occ=0.000000D+00 E= 1.288273D-01 - MO Center= -8.2D-09, 2.6D-10, 1.2D-09, r^2= 1.6D+01 + 13 1.801031 1 C pz 32 -1.801031 2 C pz + 10 1.316728 1 C s 29 1.316728 2 C s + 41 -0.527569 3 H s 44 -0.527569 4 H s + 47 -0.527569 5 H s 50 -0.527569 6 H s + 6 0.307080 1 C s 25 0.307080 2 C s + + Vector 16 Occ=0.000000D+00 E= 1.288129D-01 + MO Center= -4.5D-12, -8.3D-12, -3.8D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 28.724697 1 C s 29 -28.724697 2 C s - 13 -11.311449 1 C pz 32 -11.311449 2 C pz - 41 3.659771 3 H s 44 3.659771 4 H s - 47 -3.659771 5 H s 50 -3.659771 6 H s - 6 0.236288 1 C s 25 -0.236288 2 C s - + 10 28.716555 1 C s 29 -28.716555 2 C s + 13 -11.309726 1 C pz 32 -11.309726 2 C pz + 41 3.660194 3 H s 44 3.660194 4 H s + 47 -3.660194 5 H s 50 -3.660194 6 H s + 6 0.236434 1 C s 25 -0.236434 2 C s + Vector 17 Occ=0.000000D+00 E= 1.289415D-01 - MO Center= 8.1D-09, 3.3D-12, 1.4D-09, r^2= 1.0D+01 + MO Center= 4.4D-12, -2.1D-14, 1.8D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.006089 1 C px 30 -2.006089 2 C px - 7 -0.493825 1 C px 26 0.493825 2 C px + 11 2.006088 1 C px 30 -2.006088 2 C px + 7 -0.493827 1 C px 26 0.493827 2 C px 3 -0.269808 1 C px 22 0.269808 2 C px - - Vector 18 Occ=0.000000D+00 E= 1.349121D-01 - MO Center= 2.2D-10, 1.6D-10, -1.2D-09, r^2= 1.2D+01 + + Vector 18 Occ=0.000000D+00 E= 1.349018D-01 + MO Center= -2.4D-13, 1.1D-11, 3.3D-09, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.580450 1 C s 29 4.580450 2 C s - 41 -1.890061 3 H s 44 -1.890061 4 H s - 47 -1.890061 5 H s 50 -1.890061 6 H s - 13 0.851478 1 C pz 32 -0.851478 2 C pz - 40 -0.460425 3 H s 43 -0.460425 4 H s - - Vector 19 Occ=0.000000D+00 E= 1.488441D-01 - MO Center= 5.4D-13, 5.1D-09, -1.5D-09, r^2= 1.4D+01 + 10 4.580399 1 C s 29 4.580399 2 C s + 41 -1.890040 3 H s 44 -1.890040 4 H s + 47 -1.890040 5 H s 50 -1.890040 6 H s + 13 0.851439 1 C pz 32 -0.851439 2 C pz + 40 -0.460341 3 H s 43 -0.460341 4 H s + + Vector 19 Occ=0.000000D+00 E= 1.488214D-01 + MO Center= 8.9D-16, -1.0D-11, -3.0D-09, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.734995 3 H s 44 -3.734995 4 H s - 47 -3.734995 5 H s 50 3.734995 6 H s - 12 -2.510226 1 C py 31 -2.510226 2 C py - 8 0.386623 1 C py 27 0.386623 2 C py - 4 0.202473 1 C py 23 0.202473 2 C py - - Vector 20 Occ=0.000000D+00 E= 1.638292D-01 - MO Center= 6.4D-11, -8.7D-10, 5.7D-10, r^2= 1.3D+01 + 41 3.734953 3 H s 44 -3.734953 4 H s + 47 -3.734953 5 H s 50 3.734953 6 H s + 12 -2.510314 1 C py 31 -2.510314 2 C py + 8 0.386578 1 C py 27 0.386578 2 C py + 4 0.202458 1 C py 23 0.202458 2 C py + + Vector 20 Occ=0.000000D+00 E= 1.638197D-01 + MO Center= -1.3D-13, -2.7D-11, -1.4D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 27.297631 1 C s 29 -27.297631 2 C s - 13 -5.835297 1 C pz 32 -5.835297 2 C pz - 41 -1.621263 3 H s 44 -1.621263 4 H s - 47 1.621263 5 H s 50 1.621263 6 H s - 6 -0.781799 1 C s 25 0.781799 2 C s - - Vector 21 Occ=0.000000D+00 E= 1.837931D-01 - MO Center= 9.2D-14, 1.1D-09, 6.4D-10, r^2= 1.6D+01 + 10 27.306554 1 C s 29 -27.306554 2 C s + 13 -5.838727 1 C pz 32 -5.838727 2 C pz + 41 -1.620151 3 H s 44 -1.620151 4 H s + 47 1.620151 5 H s 50 1.620151 6 H s + 6 -0.781635 1 C s 25 0.781635 2 C s + + Vector 21 Occ=0.000000D+00 E= 1.837465D-01 + MO Center= 7.3D-16, 2.0D-11, 2.3D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 9.439456 1 C py 31 -9.439456 2 C py - 41 -8.104858 3 H s 44 8.104857 4 H s - 47 -8.104858 5 H s 50 8.104857 6 H s - 40 -0.231367 3 H s 43 0.231368 4 H s - 46 -0.231367 5 H s 49 0.231368 6 H s - - Vector 22 Occ=0.000000D+00 E= 1.840727D-01 - MO Center= 1.8D-10, 2.4D-08, 1.4D-09, r^2= 6.1D+00 + 12 9.439697 1 C py 31 -9.439697 2 C py + 41 -8.104327 3 H s 44 8.104327 4 H s + 47 -8.104327 5 H s 50 8.104327 6 H s + 40 -0.231650 3 H s 43 0.231650 4 H s + 46 -0.231650 5 H s 49 0.231650 6 H s + + Vector 22 Occ=0.000000D+00 E= 1.840718D-01 + MO Center= -6.6D-14, -1.4D-11, 1.4D-09, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.462262 1 C s 25 1.462262 2 C s - 40 -1.183590 3 H s 43 -1.183590 4 H s - 46 -1.183590 5 H s 49 -1.183590 6 H s - 9 0.660648 1 C pz 28 -0.660648 2 C pz - 10 -0.520481 1 C s 29 -0.520481 2 C s - - Vector 23 Occ=0.000000D+00 E= 1.957228D-01 - MO Center= 4.9D-12, -3.0D-08, 1.7D-10, r^2= 5.0D+00 + 6 1.462243 1 C s 25 1.462243 2 C s + 40 -1.183620 3 H s 43 -1.183620 4 H s + 46 -1.183620 5 H s 49 -1.183620 6 H s + 9 0.660654 1 C pz 28 -0.660654 2 C pz + 10 -0.520184 1 C s 29 -0.520184 2 C s + + Vector 23 Occ=0.000000D+00 E= 1.957214D-01 + MO Center= 2.1D-15, 1.0D-11, 4.9D-11, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -1.204741 3 H s 43 1.204741 4 H s - 46 1.204741 5 H s 49 -1.204741 6 H s - 12 1.188822 1 C py 31 1.188822 2 C py - 41 -1.112602 3 H s 44 1.112602 4 H s - 47 1.112602 5 H s 50 -1.112602 6 H s - - Vector 24 Occ=0.000000D+00 E= 2.498483D-01 - MO Center= -5.4D-12, -1.5D-09, -1.8D-10, r^2= 6.2D+00 + 40 -1.204751 3 H s 43 1.204751 4 H s + 46 1.204751 5 H s 49 -1.204751 6 H s + 12 1.188523 1 C py 31 1.188523 2 C py + 41 -1.112138 3 H s 44 1.112138 4 H s + 47 1.112138 5 H s 50 -1.112138 6 H s + + Vector 24 Occ=0.000000D+00 E= 2.498473D-01 + MO Center= -6.8D-14, -2.8D-12, 2.1D-09, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 20.448956 1 C s 29 -20.448956 2 C s - 13 -4.629837 1 C pz 32 -4.629837 2 C pz - 40 -1.465781 3 H s 43 -1.465781 4 H s - 46 1.465781 5 H s 49 1.465781 6 H s - 6 1.140856 1 C s 25 -1.140856 2 C s - - Vector 25 Occ=0.000000D+00 E= 3.915128D-01 - MO Center= -1.6D-12, 2.7D-09, 1.6D-09, r^2= 4.6D+00 + 10 20.448595 1 C s 29 -20.448595 2 C s + 13 -4.629866 1 C pz 32 -4.629866 2 C pz + 40 -1.465780 3 H s 43 -1.465780 4 H s + 46 1.465780 5 H s 49 1.465780 6 H s + 6 1.140919 1 C s 25 -1.140919 2 C s + + Vector 25 Occ=0.000000D+00 E= 3.915100D-01 + MO Center= -1.2D-14, 1.2D-12, -4.3D-10, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.021368 1 C s 29 -10.021368 2 C s - 13 -4.574345 1 C pz 32 -4.574345 2 C pz - 6 -3.657267 1 C s 25 3.657267 2 C s - 9 2.915163 1 C pz 28 2.915163 2 C pz - 41 1.688819 3 H s 44 1.688819 4 H s - - Vector 26 Occ=0.000000D+00 E= 4.166930D-01 - MO Center= -3.5D-12, 8.4D-10, 1.8D-09, r^2= 8.2D+00 + 10 10.021436 1 C s 29 -10.021436 2 C s + 13 -4.574236 1 C pz 32 -4.574236 2 C pz + 6 -3.657277 1 C s 25 3.657277 2 C s + 9 2.915177 1 C pz 28 2.915177 2 C pz + 41 1.688681 3 H s 44 1.688681 4 H s + + Vector 26 Occ=0.000000D+00 E= 4.166729D-01 + MO Center= 3.0D-15, 1.5D-13, 3.0D-10, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 8.433188 1 C py 31 -8.433188 2 C py - 41 -5.816250 3 H s 44 5.816250 4 H s - 47 -5.816250 5 H s 50 5.816250 6 H s - 40 -2.398493 3 H s 43 2.398493 4 H s - 46 -2.398493 5 H s 49 2.398493 6 H s - - Vector 27 Occ=0.000000D+00 E= 5.852712D-01 - MO Center= -4.0D-11, -3.0D-10, -2.4D-09, r^2= 4.2D+00 + 12 8.431814 1 C py 31 -8.431814 2 C py + 41 -5.814932 3 H s 44 5.814932 4 H s + 47 -5.814932 5 H s 50 5.814932 6 H s + 40 -2.398474 3 H s 43 2.398474 4 H s + 46 -2.398474 5 H s 49 2.398474 6 H s + + Vector 27 Occ=0.000000D+00 E= 5.852710D-01 + MO Center= 4.8D-14, 7.6D-13, -1.8D-10, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.249309 1 C pz 28 -1.249309 2 C pz - 13 -0.978338 1 C pz 32 0.978338 2 C pz - 10 -0.710429 1 C s 29 -0.710429 2 C s - 5 -0.592820 1 C pz 24 0.592820 2 C pz - 6 0.329226 1 C s 25 0.329226 2 C s - + 9 1.249310 1 C pz 28 -1.249310 2 C pz + 13 -0.978336 1 C pz 32 0.978336 2 C pz + 10 -0.710423 1 C s 29 -0.710423 2 C s + 5 -0.592821 1 C pz 24 0.592821 2 C pz + 6 0.329230 1 C s 25 0.329230 2 C s + + Vector 28 Occ=0.000000D+00 E= 6.731529D-01 + MO Center= 1.4D-14, 9.7D-16, -4.8D-09, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.854024 1 C px 26 0.854024 2 C px + 3 -0.753270 1 C px 22 -0.753270 2 C px + 11 -0.321451 1 C px 30 -0.321451 2 C px + 16 0.097167 1 C dxz 35 -0.097167 2 C dxz + + Vector 29 Occ=0.000000D+00 E= 7.213388D-01 + MO Center= 1.4D-14, -9.3D-15, 4.7D-09, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.382756 1 C px 26 -1.382756 2 C px + 11 -0.907400 1 C px 30 0.907400 2 C px + 3 -0.788217 1 C px 22 0.788217 2 C px + + Vector 30 Occ=0.000000D+00 E= 7.465630D-01 + MO Center= 8.0D-16, -7.7D-13, -7.6D-11, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.793548 3 H s 44 -1.793548 4 H s + 47 -1.793548 5 H s 50 1.793548 6 H s + 12 -1.487850 1 C py 31 -1.487850 2 C py + 8 1.080243 1 C py 27 1.080243 2 C py + 4 -0.656353 1 C py 23 -0.656353 2 C py + + Vector 31 Occ=0.000000D+00 E= 8.247746D-01 + MO Center= 2.1D-14, -5.0D-13, 2.0D-10, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.113742 1 C pz 28 2.113742 2 C pz + 41 1.419530 3 H s 44 1.419530 4 H s + 47 -1.419530 5 H s 50 -1.419530 6 H s + 13 -1.307645 1 C pz 32 -1.307645 2 C pz + 10 -1.262976 1 C s 29 1.262976 2 C s + + Vector 32 Occ=0.000000D+00 E= 8.990755D-01 + MO Center= 1.0D-15, -1.1D-11, -2.5D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.402422 3 H s 43 -1.402422 4 H s + 46 -1.402422 5 H s 49 1.402422 6 H s + 8 -0.942326 1 C py 27 -0.942326 2 C py + 39 -0.495838 3 H s 42 0.495838 4 H s + 45 0.495838 5 H s 48 -0.495838 6 H s + + Vector 33 Occ=0.000000D+00 E= 9.275138D-01 + MO Center= -6.8D-14, 8.6D-12, -2.0D-09, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.403535 1 C s 29 2.403536 2 C s + 6 -1.212776 1 C s 25 -1.212776 2 C s + 41 -0.811274 3 H s 44 -0.811274 4 H s + 47 -0.811274 5 H s 50 -0.811274 6 H s + 2 0.717219 1 C s 21 0.717219 2 C s + + Vector 34 Occ=0.000000D+00 E= 9.624536D-01 + MO Center= 1.7D-17, -2.7D-12, 2.5D-09, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 4.038081 1 C py 27 -4.038081 2 C py + 12 3.122777 1 C py 31 -3.122777 2 C py + 40 -2.593011 3 H s 43 2.593011 4 H s + 46 -2.593011 5 H s 49 2.593011 6 H s + 41 -1.798997 3 H s 44 1.798997 4 H s + + Vector 35 Occ=0.000000D+00 E= 9.887714D-01 + MO Center= -2.5D-14, 1.7D-12, -5.6D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.335566 1 C s 25 2.335566 2 C s + 2 -1.181410 1 C s 21 -1.181410 2 C s + 10 -1.095006 1 C s 29 -1.095006 2 C s + 40 -0.944450 3 H s 43 -0.944450 4 H s + 46 -0.944450 5 H s 49 -0.944450 6 H s + + Vector 36 Occ=0.000000D+00 E= 1.013042D+00 + MO Center= -4.1D-15, 1.8D-12, 7.5D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.221985 1 C s 29 -6.221985 2 C s + 6 1.947975 1 C s 25 -1.947975 2 C s + 40 -1.435792 3 H s 43 -1.435792 4 H s + 46 1.435792 5 H s 49 1.435792 6 H s + 13 -1.163985 1 C pz 32 -1.163985 2 C pz + + Vector 37 Occ=0.000000D+00 E= 1.170839D+00 + MO Center= -7.0D-14, -2.5D-12, 5.8D-10, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 12.670909 1 C s 29 -12.670909 2 C s + 6 -5.606544 1 C s 25 5.606544 2 C s + 13 -3.107774 1 C pz 32 -3.107774 2 C pz + 9 2.047682 1 C pz 28 2.047682 2 C pz + 2 1.483763 1 C s 21 -1.483763 2 C s + + Vector 38 Occ=0.000000D+00 E= 1.267142D+00 + MO Center= 1.0D-14, 3.6D-12, 3.5D-11, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.479679 1 C py 31 -3.479679 2 C py + 41 -2.556783 3 H s 44 2.556783 4 H s + 47 -2.556783 5 H s 50 2.556783 6 H s + 8 -1.770668 1 C py 27 1.770668 2 C py + 39 0.717981 3 H s 42 -0.717981 4 H s + + Vector 39 Occ=0.000000D+00 E= 1.452985D+00 + MO Center= -4.9D-15, 6.3D-15, -1.8D-10, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.073240 1 C dxz 35 -1.073240 2 C dxz + 3 0.169099 1 C px 22 0.169099 2 C px + 7 -0.028939 1 C px 26 -0.028939 2 C px + + Vector 40 Occ=0.000000D+00 E= 1.533020D+00 + MO Center= -1.1D-14, 5.8D-14, -8.3D-10, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.178054 1 C dxy 34 1.178054 2 C dxy + + Vector 41 Occ=0.000000D+00 E= 1.823606D+00 + MO Center= -1.8D-14, 5.2D-14, 8.3D-10, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.277467 1 C dxy 34 -1.277467 2 C dxy + + Vector 42 Occ=0.000000D+00 E= 1.893584D+00 + MO Center= -7.2D-15, -7.3D-13, -5.1D-10, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.773954 1 C s 25 0.773954 2 C s + 14 -0.691919 1 C dxx 33 -0.691919 2 C dxx + 17 0.533532 1 C dyy 36 0.533532 2 C dyy + 10 -0.482644 1 C s 29 -0.482644 2 C s + 39 -0.393171 3 H s 42 -0.393171 4 H s + + Vector 43 Occ=0.000000D+00 E= 2.042602D+00 + MO Center= -4.3D-16, 9.3D-13, -5.7D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.181929 1 C dyz 37 -1.181929 2 C dyz + 39 -0.571999 3 H s 42 0.571999 4 H s + 45 0.571999 5 H s 48 -0.571999 6 H s + 41 0.539977 3 H s 44 -0.539977 4 H s + 47 -0.539977 5 H s 50 0.539977 6 H s + + Vector 44 Occ=0.000000D+00 E= 2.126256D+00 + MO Center= -4.9D-15, 6.0D-15, -2.7D-10, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.627403 1 C dzz 38 0.627403 2 C dzz + 9 -0.558736 1 C pz 28 0.558736 2 C pz + 17 -0.550097 1 C dyy 36 -0.550097 2 C dyy + 2 -0.454223 1 C s 21 -0.454223 2 C s + 5 0.317028 1 C pz 24 -0.317028 2 C pz + + Vector 45 Occ=0.000000D+00 E= 2.313881D+00 + MO Center= -4.4D-15, -3.8D-14, 6.1D-10, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.294168 1 C s 29 -3.294168 2 C s + 6 -1.428255 1 C s 25 1.428255 2 C s + 14 0.705136 1 C dxx 33 -0.705136 2 C dxx + 17 -0.661832 1 C dyy 36 0.661832 2 C dyy + 13 -0.509811 1 C pz 32 -0.509811 2 C pz + + Vector 46 Occ=0.000000D+00 E= 2.388888D+00 + MO Center= -8.0D-15, 2.0D-14, 2.3D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.580622 1 C dxz 35 1.580622 2 C dxz + 7 -0.344022 1 C px 26 0.344022 2 C px + 11 0.154880 1 C px 30 -0.154880 2 C px + 3 -0.104645 1 C px 22 0.104645 2 C px + + Vector 47 Occ=0.000000D+00 E= 2.715901D+00 + MO Center= 2.7D-16, 4.3D-13, 2.4D-10, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.684309 1 C dyz 37 1.684309 2 C dyz + 12 -1.148298 1 C py 31 1.148298 2 C py + 41 0.807474 3 H s 44 -0.807474 4 H s + 47 0.807474 5 H s 50 -0.807474 6 H s + 39 -0.493859 3 H s 42 0.493859 4 H s + + Vector 48 Occ=0.000000D+00 E= 2.736111D+00 + MO Center= -1.8D-16, -1.5D-13, 2.4D-10, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.893509 1 C s 29 -2.893509 2 C s + 6 -2.502192 1 C s 25 2.502192 2 C s + 9 1.515412 1 C pz 28 1.515412 2 C pz + 13 -1.265141 1 C pz 32 -1.265141 2 C pz + 19 -1.142761 1 C dzz 38 1.142761 2 C dzz + + Vector 49 Occ=0.000000D+00 E= 4.174974D+00 + MO Center= -5.1D-16, -2.4D-14, -3.8D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.137054 1 C s 21 2.137054 2 C s + 17 -1.331674 1 C dyy 36 -1.331674 2 C dyy + 14 -1.310974 1 C dxx 33 -1.310974 2 C dxx + 19 -1.256875 1 C dzz 38 -1.256875 2 C dzz + 6 1.197265 1 C s 25 1.197265 2 C s + + Vector 50 Occ=0.000000D+00 E= 4.262451D+00 + MO Center= -1.3D-15, -1.7D-14, 3.8D-09, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.415945 1 C s 29 -2.415945 2 C s + 6 -2.052186 1 C s 25 2.052186 2 C s + 2 -1.978623 1 C s 21 1.978623 2 C s + 19 1.722456 1 C dzz 38 -1.722456 2 C dzz + 17 1.279138 1 C dyy 36 -1.279138 2 C dyy + alpha - beta orbital overlaps ----------------------------- @@ -1121,7 +1593,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = -0.0000 (Exact = 0.0000) - + center of mass -------------- @@ -1132,44 +1604,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 71.989375139334 0.000000000000 0.000000000000 0.000000000000 59.738182623884 0.000000000000 0.000000000000 0.000000000000 12.251192515450 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -11.898238 -5.949119 -5.949119 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 2 0 -9.252398 -10.704235 -10.704235 12.156071 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -9.192148 -24.947338 -24.947338 40.702528 + - 2 2 0 0 -11.898234 -5.949117 -5.949117 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -9.252407 -10.704239 -10.704239 12.156071 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.192155 -24.947342 -24.947342 40.702528 - - - Parallel integral file used 10 records with 0 large values - - - Task times cpu: 2.7s wall: 3.1s + Parallel integral file used 12 records with 0 large values + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + C2F4 C2H4 with displacement: 04.00 Angstroms - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -1182,7 +1654,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + ag 24 au 6 b1g 18 @@ -1191,9 +1663,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2u 24 b3g 9 b3u 18 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1205,13 +1677,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 114 number of shells: 48 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -1220,7 +1692,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1233,36 +1705,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 98 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - + Schwarz screening/accCoul: 1.00D-08 + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -472.84000639 - + Non-variational initial energy ------------------------------ @@ -1271,18 +1743,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2-e energy = 424.264065 HOMO = -0.192548 LUMO = 0.065087 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - + 1 ag 2 b2u 3 b3u 4 b1g 5 ag 6 b2u 7 ag 8 b2u 9 b3u 10 b1g 11 ag 12 b2u 13 b3u 14 ag 15 b1g @@ -1290,18 +1762,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b3u 22 b1g 23 ag 24 b1u 25 ag 26 b2u 27 b3u 28 b1u 29 b3g 30 b1g 31 ag 32 b2u 33 b3u 34 b3g - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - + 1 ag 2 b2u 3 b3u 4 b1g 5 ag 6 b2u 7 ag 8 b2u 9 b3u 10 b1g 11 ag 12 b2u 13 b3u 14 ag 15 b1g @@ -1309,65 +1781,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b3u 22 b1g 23 ag 24 b1u 25 ag 26 b2u 27 b3u 28 b1u 29 b3g 30 b1g 31 ag 32 b2u 33 b3u 34 b3g - - Time after variat. SCF: 3.1 - Time prior to 1st pass: 3.2 + + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 + Local filesystem for scratch_dir Integral file = ./cdft456.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 56 Max. records in file = 94999998 - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 30 Max. records in file = 590437 + No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.875D+05 #integrals = 2.922D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 1 moved= 1 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cdft456.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3148748 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 2.23 2225508 - Stack Space remaining (MW): 13.11 13106060 + Heap Space remaining (MW): 24.16 24164932 + Stack Space remaining (MW): 26.21 26213260 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -475.3629920227 -7.19D+02 7.99D-03 4.20D-01 4.0 + d= 0,ls=0.0,diis 1 -475.3629919962 -7.19D+02 7.99D-03 4.20D-01 1.3 7.99D-03 4.20D-01 - d= 0,ls=0.0,diis 2 -475.2383842614 1.25D-01 4.58D-03 8.49D-01 4.3 + d= 0,ls=0.0,diis 2 -475.2383842351 1.25D-01 4.58D-03 8.49D-01 1.4 4.58D-03 8.49D-01 - d= 0,ls=0.0,diis 3 -475.5303949938 -2.92D-01 7.17D-04 2.01D-02 4.6 + d= 0,ls=0.0,diis 3 -475.5303949672 -2.92D-01 7.17D-04 2.01D-02 1.4 7.17D-04 2.01D-02 - d= 0,ls=0.0,diis 4 -475.5356390263 -5.24D-03 2.12D-04 2.03D-03 4.8 + d= 0,ls=0.0,diis 4 -475.5356389998 -5.24D-03 2.12D-04 2.03D-03 1.5 2.12D-04 2.03D-03 - d= 0,ls=0.0,diis 5 -475.5363132134 -6.74D-04 5.89D-05 2.72D-06 5.1 + d= 0,ls=0.0,diis 5 -475.5363132139 -6.74D-04 5.89D-05 2.72D-06 1.6 5.89D-05 2.72D-06 Resetting Diis - d= 0,ls=0.0,diis 6 -475.5363143225 -1.11D-06 9.42D-06 6.31D-08 5.5 + d= 0,ls=0.0,diis 6 -475.5363143230 -1.11D-06 9.42D-06 6.31D-08 1.7 9.42D-06 6.31D-08 - d= 0,ls=0.0,diis 7 -475.5363143481 -2.56D-08 3.06D-07 2.22D-10 5.8 + d= 0,ls=0.0,diis 7 -475.5363143486 -2.56D-08 3.06D-07 2.22D-10 1.7 3.06D-07 2.22D-10 - Total DFT energy = -475.536314348057 - One electron energy = -1143.074544436902 - Coulomb energy = 476.148249684420 - Exchange-Corr. energy = -52.601312655442 - Nuclear repulsion energy = 243.991293059867 + Total DFT energy = -475.536314348562 + One electron energy = -1143.074544433175 + Coulomb energy = 476.148249680315 + Exchange-Corr. energy = -52.601312655569 + Nuclear repulsion energy = 243.991293059868 - Numeric. integr. density = 47.999999416934 - - Total iterative time = 2.6s + Numeric. integr. density = 47.999999417960 + Total iterative time = 0.6s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- ag 6.0 6.0 @@ -1378,80 +1852,125 @@ File balance: exchanges= 1 moved= 1 time= 0.0 b2u 5.0 5.0 b3g 1.0 1.0 b3u 4.0 4.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + + Vector 1 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b2u + MO Center= 1.9D-09, 1.4D-09, -3.6D-23, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.496330 3 F s 58 0.496330 4 F s + 77 -0.496330 5 F s 96 -0.496330 6 F s + + Vector 2 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b1g + MO Center= -1.9D-09, 4.0D-18, 2.4D-32, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.496369 3 F s 58 -0.496369 4 F s + 77 0.496369 5 F s 96 -0.496369 6 F s + + Vector 3 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=ag + MO Center= 1.4D-10, -1.4D-09, 4.9D-18, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.496360 3 F s 58 0.496360 4 F s + 77 0.496360 5 F s 96 0.496360 6 F s + + Vector 4 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b3u + MO Center= -1.4D-10, 2.6D-17, -1.3D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.496319 3 F s 58 -0.496319 4 F s + 77 -0.496319 5 F s 96 0.496319 6 F s + + Vector 5 Occ=1.000000D+00 E=-1.039286D+01 Symmetry=ag + MO Center= 6.1D-21, -5.4D-17, -8.9D-33, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702158 1 C s 20 0.702158 2 C s + 2 0.034561 1 C s 21 0.034561 2 C s + Vector 6 Occ=1.000000D+00 E=-1.039192D+01 Symmetry=b2u - MO Center= -2.1D-20, 7.4D-17, -2.1D-35, r^2= 4.6D-01 + MO Center= 9.6D-21, -1.4D-17, 1.3D-34, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702484 1 C s 20 -0.702484 2 C s - + 2 0.035281 1 C s 21 -0.035281 2 C s + Vector 7 Occ=1.000000D+00 E=-1.331675D+00 Symmetry=ag - MO Center= 2.5D-17, -6.6D-17, -6.9D-33, r^2= 2.8D+00 + MO Center= -1.1D-17, 2.0D-16, 3.8D-32, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.237303 3 F s 59 0.237303 4 F s 78 0.237303 5 F s 97 0.237303 6 F s 44 0.207938 3 F s 63 0.207938 4 F s 82 0.207938 5 F s 101 0.207938 6 F s - + 2 0.132151 1 C s 21 0.132151 2 C s + Vector 8 Occ=1.000000D+00 E=-1.317635D+00 Symmetry=b2u - MO Center= 4.5D-14, 1.4D-15, -2.2D-18, r^2= 2.9D+00 + MO Center= 9.8D-18, 3.6D-17, 1.1D-33, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.244429 3 F s 59 0.244429 4 F s 78 -0.244429 5 F s 97 -0.244429 6 F s 44 0.217099 3 F s 63 0.217099 4 F s 82 -0.217099 5 F s 101 -0.217099 6 F s - + 10 0.122023 1 C s 29 -0.122023 2 C s + Vector 9 Occ=1.000000D+00 E=-1.275225D+00 Symmetry=b3u - MO Center= -6.2D-16, -1.1D-13, 2.8D-17, r^2= 3.0D+00 + MO Center= -1.1D-17, 8.9D-17, 6.4D-33, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.259119 3 F s 59 -0.259119 4 F s 78 -0.259119 5 F s 97 0.259119 6 F s 44 0.225053 3 F s 63 -0.225053 4 F s 82 -0.225053 5 F s 101 0.225053 6 F s - + 3 0.113632 1 C px 22 0.113632 2 C px + Vector 10 Occ=1.000000D+00 E=-1.264678D+00 Symmetry=b1g - MO Center= -4.3D-14, 1.0D-13, 3.6D-16, r^2= 3.1D+00 + MO Center= -2.3D-16, -8.1D-16, -1.8D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.262274 3 F s 63 -0.262274 4 F s 82 0.262274 5 F s 101 -0.262274 6 F s 40 0.258245 3 F s 59 -0.258245 4 F s 78 0.258245 5 F s 97 -0.258245 6 F s - + 39 -0.115983 3 F s 58 0.115983 4 F s + Vector 11 Occ=1.000000D+00 E=-8.282718D-01 Symmetry=ag - MO Center= 1.5D-15, 9.3D-15, -2.0D-16, r^2= 1.5D+00 + MO Center= -2.2D-17, -7.4D-17, 2.5D-30, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.294966 1 C s 21 0.294966 2 C s 4 -0.209453 1 C py 6 0.209545 1 C s 23 0.209453 2 C py 25 0.209545 2 C s - + 1 -0.141459 1 C s 20 -0.141459 2 C s + 44 -0.120701 3 F s 63 -0.120701 4 F s + Vector 12 Occ=1.000000D+00 E=-6.835370D-01 Symmetry=b2u - MO Center= 1.3D-15, -6.3D-15, -2.6D-17, r^2= 3.5D+00 + MO Center= -3.1D-15, 1.3D-14, 8.2D-18, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.233582 3 F px 60 -0.233582 4 F px 79 0.233582 5 F px 98 -0.233582 6 F px 2 -0.195625 1 C s 21 0.195625 2 C s 6 -0.172901 1 C s 25 0.172901 2 C s - + 44 0.147063 3 F s 63 0.147063 4 F s + Vector 13 Occ=1.000000D+00 E=-6.397683D-01 Symmetry=ag - MO Center= -7.7D-14, -6.2D-15, -1.0D-15, r^2= 3.0D+00 + MO Center= -2.1D-14, -1.4D-14, 1.5D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.287869 1 C py 23 -0.287869 2 C py 41 -0.257606 3 F px 60 0.257606 4 F px 79 0.257606 5 F px 98 -0.257606 6 F px - + 45 -0.137468 3 F px 64 0.137468 4 F px + 83 0.137468 5 F px 102 -0.137468 6 F px + Vector 14 Occ=1.000000D+00 E=-6.324068D-01 Symmetry=b3u - MO Center= 7.3D-14, 3.3D-15, -1.5D-16, r^2= 3.3D+00 + MO Center= 2.4D-14, 7.1D-16, 5.7D-30, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.258742 1 C px 22 0.258742 2 C px @@ -1459,9 +1978,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 80 -0.212267 5 F py 99 0.212267 6 F py 41 -0.169305 3 F px 60 -0.169305 4 F px 79 -0.169305 5 F px 98 -0.169305 6 F px - + Vector 15 Occ=1.000000D+00 E=-5.891035D-01 Symmetry=b1g - MO Center= -3.1D-15, 9.9D-16, 2.8D-16, r^2= 3.6D+00 + MO Center= 3.3D-15, -1.1D-16, -2.6D-30, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.229598 1 C px 22 -0.229598 2 C px @@ -1469,9 +1988,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 79 0.216465 5 F px 98 0.216465 6 F px 42 -0.210591 3 F py 61 0.210591 4 F py 80 0.210591 5 F py 99 -0.210591 6 F py - + Vector 16 Occ=1.000000D+00 E=-5.768463D-01 Symmetry=b1u - MO Center= 4.3D-15, 9.4D-15, 1.2D-15, r^2= 2.7D+00 + MO Center= -4.2D-15, -1.9D-14, -1.4D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.258930 3 F pz 62 0.258930 4 F pz @@ -1479,9 +1998,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 5 0.246531 1 C pz 24 0.246531 2 C pz 47 0.156140 3 F pz 66 0.156140 4 F pz 85 0.156140 5 F pz 104 0.156140 6 F pz - + Vector 17 Occ=1.000000D+00 E=-5.336600D-01 Symmetry=b3g - MO Center= -5.2D-17, -9.0D-15, 2.8D-17, r^2= 3.3D+00 + MO Center= -5.2D-15, 1.8D-14, 3.3D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.307161 3 F pz 62 0.307161 4 F pz @@ -1489,9 +2008,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 47 0.188905 3 F pz 66 0.188905 4 F pz 85 -0.188905 5 F pz 104 -0.188905 6 F pz 5 0.153477 1 C pz 24 -0.153477 2 C pz - + Vector 18 Occ=1.000000D+00 E=-5.069766D-01 Symmetry=b2u - MO Center= -2.4D-16, 2.6D-16, 2.7D-21, r^2= 3.5D+00 + MO Center= -2.2D-15, 5.9D-16, -1.5D-19, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.305678 3 F py 61 0.305678 4 F py @@ -1499,27 +2018,29 @@ File balance: exchanges= 1 moved= 1 time= 0.0 10 -0.276415 1 C s 29 0.276415 2 C s 46 0.188128 3 F py 65 0.188128 4 F py 84 0.188128 5 F py 103 0.188128 6 F py - + Vector 19 Occ=1.000000D+00 E=-4.848498D-01 Symmetry=b2g - MO Center= -3.0D-15, 1.6D-13, 1.9D-15, r^2= 3.5D+00 + MO Center= 4.3D-15, 7.3D-17, 1.3D-19, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.337915 3 F pz 62 -0.337915 4 F pz 81 -0.337915 5 F pz 100 0.337915 6 F pz 47 0.213131 3 F pz 66 -0.213131 4 F pz 85 -0.213131 5 F pz 104 0.213131 6 F pz - + 51 0.045190 3 F pz 70 -0.045190 4 F pz + Vector 20 Occ=1.000000D+00 E=-4.787209D-01 Symmetry=au - MO Center= -1.0D-16, -1.6D-13, 9.7D-16, r^2= 3.5D+00 + MO Center= 5.1D-15, -1.6D-16, 1.8D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.341742 3 F pz 62 -0.341742 4 F pz 81 0.341742 5 F pz 100 -0.341742 6 F pz 47 0.216975 3 F pz 66 -0.216975 4 F pz 85 0.216975 5 F pz 104 -0.216975 6 F pz - + 51 0.039234 3 F pz 70 -0.039234 4 F pz + Vector 21 Occ=1.000000D+00 E=-4.751398D-01 Symmetry=b3u - MO Center= 6.7D-16, 8.5D-16, -1.8D-15, r^2= 3.5D+00 + MO Center= -2.9D-15, 1.4D-16, 8.1D-32, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.275693 3 F px 60 0.275693 4 F px @@ -1527,9 +2048,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 42 -0.202148 3 F py 61 0.202148 4 F py 80 -0.202148 5 F py 99 0.202148 6 F py 45 0.171886 3 F px 64 0.171886 4 F px - + Vector 22 Occ=1.000000D+00 E=-4.707610D-01 Symmetry=ag - MO Center= 2.5D-15, -3.9D-16, 2.3D-16, r^2= 3.2D+00 + MO Center= 3.9D-18, -2.9D-16, 7.8D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.314286 3 F py 61 0.314286 4 F py @@ -1537,9 +2058,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 46 0.198128 3 F py 65 0.198128 4 F py 84 -0.198128 5 F py 103 -0.198128 6 F py 4 -0.191350 1 C py 23 0.191350 2 C py - + Vector 23 Occ=1.000000D+00 E=-4.553534D-01 Symmetry=b1g - MO Center= 8.9D-17, -4.7D-15, -1.6D-15, r^2= 3.5D+00 + MO Center= 2.3D-15, -7.6D-17, -4.7D-31, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -0.250644 3 F py 61 0.250644 4 F py @@ -1547,9 +2068,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 41 0.249030 3 F px 60 0.249030 4 F px 79 -0.249030 5 F px 98 -0.249030 6 F px 46 -0.160549 3 F py 65 0.160549 4 F py - + Vector 24 Occ=1.000000D+00 E=-2.786853D-01 Symmetry=b1u - MO Center= -1.3D-15, 2.4D-15, -1.6D-15, r^2= 2.0D+00 + MO Center= -1.1D-16, 1.2D-15, -1.5D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401340 1 C pz 24 0.401340 2 C pz @@ -1557,9 +2078,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 43 -0.228263 3 F pz 62 -0.228263 4 F pz 81 -0.228263 5 F pz 100 -0.228263 6 F pz 47 -0.163112 3 F pz 66 -0.163112 4 F pz - + Vector 25 Occ=0.000000D+00 E=-7.393217D-03 Symmetry=ag - MO Center= -6.2D-16, 9.6D-16, 9.5D-16, r^2= 8.7D+00 + MO Center= 3.4D-16, -1.4D-16, -1.6D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.073087 1 C s 29 1.073087 2 C s @@ -1567,9 +2088,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 86 -0.456055 5 F s 105 -0.456055 6 F s 6 0.305867 1 C s 25 0.305867 2 C s 12 0.282968 1 C py 31 -0.282968 2 C py - + Vector 26 Occ=0.000000D+00 E= 8.303258D-03 Symmetry=b3g - MO Center= 5.8D-17, -1.8D-15, -7.9D-15, r^2= 1.9D+00 + MO Center= 4.3D-18, 1.1D-16, -4.6D-19, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.542619 1 C pz 28 -0.542619 2 C pz @@ -1577,9 +2098,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 13 0.338041 1 C pz 32 -0.338041 2 C pz 43 -0.179960 3 F pz 62 -0.179960 4 F pz 81 0.179960 5 F pz 100 0.179960 6 F pz - + Vector 27 Occ=0.000000D+00 E= 1.705014D-02 Symmetry=b3u - MO Center= -4.1D-17, -4.3D-16, 1.0D-17, r^2= 6.8D+00 + MO Center= -4.4D-16, 2.2D-16, 6.8D-31, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.557778 1 C px 30 0.557778 2 C px @@ -1587,9 +2108,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 48 -0.405138 3 F s 67 0.405138 4 F s 86 0.405138 5 F s 105 -0.405138 6 F s 3 0.272298 1 C px 22 0.272298 2 C px - + Vector 28 Occ=0.000000D+00 E= 2.500744D-02 Symmetry=b2u - MO Center= 6.0D-14, 1.3D-14, 6.1D-15, r^2= 1.2D+01 + MO Center= -5.0D-14, 1.1D-13, -3.4D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.493093 1 C s 29 -5.493093 2 C s @@ -1597,33 +2118,39 @@ File balance: exchanges= 1 moved= 1 time= 0.0 6 -0.462029 1 C s 25 0.462029 2 C s 48 0.334431 3 F s 67 0.334431 4 F s 86 -0.334431 5 F s 105 -0.334431 6 F s - + Vector 29 Occ=0.000000D+00 E= 4.983308D-02 Symmetry=b1u - MO Center= -4.4D-18, -9.3D-16, 6.1D-18, r^2= 9.9D+00 + MO Center= 2.0D-15, 5.9D-16, 2.2D-16, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.669180 1 C pz 32 0.669180 2 C pz - + 9 -0.126658 1 C pz 28 -0.126658 2 C pz + 5 -0.118939 1 C pz 24 -0.118939 2 C pz + 51 -0.090162 3 F pz 70 -0.090162 4 F pz + 89 -0.090162 5 F pz 108 -0.090162 6 F pz + Vector 30 Occ=0.000000D+00 E= 8.346920D-02 Symmetry=ag - MO Center= 1.1D-16, -9.5D-15, 8.2D-17, r^2= 1.4D+01 + MO Center= -4.0D-17, -9.6D-14, -2.0D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.155496 1 C py 31 -2.155496 2 C py 50 -0.259562 3 F py 69 -0.259562 4 F py 88 0.259562 5 F py 107 0.259562 6 F py 10 0.196454 1 C s 29 0.196454 2 C s - + 4 -0.091627 1 C py 23 0.091627 2 C py + Vector 31 Occ=0.000000D+00 E= 8.411684D-02 Symmetry=b1g - MO Center= -6.3D-14, 1.7D-13, -1.0D-15, r^2= 1.6D+01 + MO Center= 5.2D-14, 2.8D-15, 2.7D-30, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.328348 1 C px 30 -3.328348 2 C px 48 -0.830448 3 F s 67 0.830448 4 F s 86 -0.830448 5 F s 105 0.830448 6 F s 7 0.358926 1 C px 26 -0.358926 2 C px - + 3 0.064593 1 C px 22 -0.064593 2 C px + Vector 32 Occ=0.000000D+00 E= 8.747763D-02 Symmetry=b3u - MO Center= -2.8D-16, -1.7D-13, -1.7D-17, r^2= 7.6D+00 + MO Center= -4.0D-16, -1.4D-16, -2.8D-30, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.778341 1 C px 30 0.778341 2 C px @@ -1631,27 +2158,29 @@ File balance: exchanges= 1 moved= 1 time= 0.0 86 0.487253 5 F s 105 -0.487253 6 F s 3 -0.324882 1 C px 22 -0.324882 2 C px 7 -0.315540 1 C px 26 -0.315540 2 C px - + Vector 33 Occ=0.000000D+00 E= 9.178090D-02 Symmetry=b3g - MO Center= -1.4D-17, 5.2D-16, -1.3D-17, r^2= 1.3D+01 + MO Center= -5.1D-15, -1.6D-17, -1.6D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.541382 1 C pz 32 -2.541382 2 C pz 51 -0.166875 3 F pz 70 -0.166875 4 F pz 89 0.166875 5 F pz 108 0.166875 6 F pz - + 5 -0.121778 1 C pz 24 0.121778 2 C pz + 9 -0.118453 1 C pz 28 0.118453 2 C pz + Vector 34 Occ=0.000000D+00 E= 1.053354D-01 Symmetry=b2u - MO Center= 2.5D-15, 3.7D-13, 1.3D-15, r^2= 1.1D+01 + MO Center= -4.7D-14, 3.4D-13, 1.1D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 33.167676 1 C s 29 -33.167676 2 C s + 10 33.167674 1 C s 29 -33.167674 2 C s 12 -9.160082 1 C py 31 -9.160082 2 C py 6 1.153500 1 C s 25 -1.153500 2 C s 48 -0.413413 3 F s 67 -0.413413 4 F s 86 0.413413 5 F s 105 0.413413 6 F s - + Vector 35 Occ=0.000000D+00 E= 1.820948D-01 Symmetry=ag - MO Center= 1.3D-14, 4.3D-11, -3.1D-16, r^2= 5.7D+00 + MO Center= 2.6D-16, -1.2D-14, 1.3D-15, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.182753 1 C s 25 1.182753 2 C s @@ -1659,9 +2188,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 44 -0.567657 3 F s 63 -0.567657 4 F s 82 -0.567657 5 F s 101 -0.567657 6 F s 48 0.533446 3 F s 67 0.533446 4 F s - + Vector 36 Occ=0.000000D+00 E= 1.827135D-01 Symmetry=b2u - MO Center= 6.9D-14, -4.4D-11, 2.1D-17, r^2= 9.4D+00 + MO Center= -1.9D-13, -5.4D-14, 2.1D-15, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 39.835413 1 C s 29 -39.835413 2 C s @@ -1669,9 +2198,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 48 -1.192791 3 F s 67 -1.192791 4 F s 86 1.192791 5 F s 105 1.192791 6 F s 6 -1.001431 1 C s 25 1.001431 2 C s - + Vector 37 Occ=0.000000D+00 E= 2.004035D-01 Symmetry=ag - MO Center= 4.4D-14, 4.6D-13, 2.2D-16, r^2= 7.5D+00 + MO Center= 1.3D-15, 5.3D-13, 2.9D-16, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.618870 3 F px 68 -0.618870 4 F px @@ -1679,18 +2208,19 @@ File balance: exchanges= 1 moved= 1 time= 0.0 6 0.505003 1 C s 25 0.505003 2 C s 48 -0.250025 3 F s 67 -0.250025 4 F s 86 -0.250025 5 F s 105 -0.250025 6 F s - + Vector 38 Occ=0.000000D+00 E= 2.048730D-01 Symmetry=b2g - MO Center= -1.1D-14, -1.4D-14, 1.7D-16, r^2= 7.4D+00 + MO Center= 7.2D-15, 4.4D-16, 4.9D-16, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.677983 3 F pz 70 -0.677983 4 F pz 89 -0.677983 5 F pz 108 0.677983 6 F pz 47 -0.201809 3 F pz 66 0.201809 4 F pz 85 0.201809 5 F pz 104 -0.201809 6 F pz - + 43 -0.123336 3 F pz 62 0.123336 4 F pz + Vector 39 Occ=0.000000D+00 E= 2.425024D-01 Symmetry=b2u - MO Center= -3.6D-14, 5.2D-14, 3.9D-16, r^2= 9.7D+00 + MO Center= -2.0D-16, -1.3D-13, -3.2D-16, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.325909 1 C py 27 1.325909 2 C py @@ -1698,9 +2228,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 87 0.987041 5 F px 106 -0.987041 6 F px 48 -0.767011 3 F s 67 -0.767011 4 F s 86 0.767011 5 F s 105 0.767011 6 F s - + Vector 40 Occ=0.000000D+00 E= 2.456674D-01 Symmetry=b3u - MO Center= -8.4D-14, 6.7D-15, -1.1D-15, r^2= 9.0D+00 + MO Center= 7.5D-15, -2.1D-14, -6.7D-16, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.842963 3 F py 69 -0.842963 4 F py @@ -1708,18 +2238,19 @@ File balance: exchanges= 1 moved= 1 time= 0.0 48 -0.737017 3 F s 67 0.737017 4 F s 86 0.737017 5 F s 105 -0.737017 6 F s 7 0.646905 1 C px 26 0.646905 2 C px - + Vector 41 Occ=0.000000D+00 E= 2.858911D-01 Symmetry=au - MO Center= 8.7D-16, 1.3D-14, 9.9D-16, r^2= 8.7D+00 + MO Center= 1.1D-14, -4.9D-16, -1.8D-15, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.880095 3 F pz 70 -0.880095 4 F pz 89 0.880095 5 F pz 108 -0.880095 6 F pz 47 -0.221475 3 F pz 66 0.221475 4 F pz 85 -0.221475 5 F pz 104 0.221475 6 F pz - + 43 -0.111621 3 F pz 62 0.111621 4 F pz + Vector 42 Occ=0.000000D+00 E= 2.891503D-01 Symmetry=ag - MO Center= 1.3D-13, 3.1D-12, 2.1D-14, r^2= 7.3D+00 + MO Center= -1.3D-14, 1.4D-12, 2.5D-14, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -2.160950 3 F s 67 -2.160950 4 F s @@ -1727,9 +2258,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 6 2.145971 1 C s 25 2.145971 2 C s 10 1.460928 1 C s 29 1.460928 2 C s 8 0.637972 1 C py 27 -0.637972 2 C py - + Vector 43 Occ=0.000000D+00 E= 2.933738D-01 Symmetry=b1u - MO Center= 1.1D-14, 6.3D-16, -2.1D-14, r^2= 9.4D+00 + MO Center= -9.0D-15, 2.4D-14, -2.5D-14, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.970305 3 F pz 70 0.970305 4 F pz @@ -1737,9 +2268,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 13 -0.808367 1 C pz 32 -0.808367 2 C pz 9 -0.254979 1 C pz 28 -0.254979 2 C pz 47 -0.210123 3 F pz 66 -0.210123 4 F pz - + Vector 44 Occ=0.000000D+00 E= 3.090775D-01 Symmetry=b3u - MO Center= -1.2D-13, 1.9D-16, 8.6D-16, r^2= 1.0D+01 + MO Center= 6.6D-14, -8.7D-14, 5.1D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.490427 3 F px 68 1.490427 4 F px @@ -1747,9 +2278,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 11 -1.148835 1 C px 30 -1.148835 2 C px 45 -0.190898 3 F px 64 -0.190898 4 F px 83 -0.190898 5 F px 102 -0.190898 6 F px - + Vector 45 Occ=0.000000D+00 E= 3.115026D-01 Symmetry=b2u - MO Center= -2.7D-15, -3.5D-12, 7.4D-18, r^2= 1.2D+01 + MO Center= -5.8D-14, -2.2D-12, 1.9D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.467778 1 C s 29 -11.467778 2 C s @@ -1757,9 +2288,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 48 1.157495 3 F s 67 1.157495 4 F s 86 -1.157495 5 F s 105 -1.157495 6 F s 50 0.894020 3 F py 69 0.894020 4 F py - + Vector 46 Occ=0.000000D+00 E= 3.234728D-01 Symmetry=b1g - MO Center= -4.2D-14, 3.4D-15, 9.5D-18, r^2= 1.1D+01 + MO Center= -1.3D-14, 1.2D-13, 1.7D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 4.124195 1 C px 30 -4.124195 2 C px @@ -1767,9 +2298,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 87 1.200707 5 F px 106 1.200707 6 F px 50 -1.070943 3 F py 69 1.070943 4 F py 88 1.070943 5 F py 107 -1.070943 6 F py - + Vector 47 Occ=0.000000D+00 E= 3.402599D-01 Symmetry=ag - MO Center= -1.8D-14, -4.0D-14, 2.8D-16, r^2= 1.1D+01 + MO Center= -5.6D-15, 2.4D-13, 1.3D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.545888 1 C py 31 -2.545888 2 C py @@ -1777,9 +2308,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 88 1.146115 5 F py 107 1.146115 6 F py 10 0.418379 1 C s 29 0.418379 2 C s 8 0.352458 1 C py 27 -0.352458 2 C py - + Vector 48 Occ=0.000000D+00 E= 3.444031D-01 Symmetry=b3g - MO Center= 5.6D-16, 6.4D-16, 1.3D-17, r^2= 1.1D+01 + MO Center= -5.0D-15, -2.1D-14, -3.8D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.968228 1 C pz 32 -2.968228 2 C pz @@ -1787,9 +2318,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 89 1.213644 5 F pz 108 1.213644 6 F pz 9 0.507591 1 C pz 28 -0.507591 2 C pz 47 0.212103 3 F pz 66 0.212103 4 F pz - + Vector 49 Occ=0.000000D+00 E= 3.538681D-01 Symmetry=b3u - MO Center= 3.7D-14, -5.1D-14, 2.6D-17, r^2= 8.6D+00 + MO Center= -4.4D-14, 2.0D-13, -3.4D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.867024 3 F s 67 -2.867024 4 F s @@ -1797,9 +2328,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 49 -0.885268 3 F px 68 -0.885268 4 F px 87 -0.885268 5 F px 106 -0.885268 6 F px 7 -0.802165 1 C px 26 -0.802165 2 C px - + Vector 50 Occ=0.000000D+00 E= 3.619127D-01 Symmetry=b1g - MO Center= 4.7D-14, -2.4D-13, -8.1D-19, r^2= 1.0D+01 + MO Center= -2.0D-14, 5.3D-15, 7.6D-20, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.247335 3 F px 68 1.247335 4 F px @@ -1807,9 +2338,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 50 -0.792437 3 F py 69 0.792437 4 F py 88 0.792437 5 F py 107 -0.792437 6 F py 11 -0.764278 1 C px 30 0.764278 2 C px - + Vector 51 Occ=0.000000D+00 E= 4.168147D-01 Symmetry=b1g - MO Center= 2.2D-14, 1.7D-13, -2.2D-17, r^2= 7.8D+00 + MO Center= -4.5D-13, -1.7D-13, 3.2D-16, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.000497 3 F s 67 -4.000497 4 F s @@ -1817,9 +2348,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 7 -2.041722 1 C px 26 2.041722 2 C px 49 -1.631219 3 F px 68 -1.631219 4 F px 87 1.631219 5 F px 106 1.631219 6 F px - + Vector 52 Occ=0.000000D+00 E= 4.436518D-01 Symmetry=b1g - MO Center= -7.3D-15, 1.2D-13, 2.6D-17, r^2= 4.9D+00 + MO Center= 1.2D-13, -8.8D-14, -1.9D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.156535 1 C px 30 -2.156535 2 C px @@ -1827,109 +2358,745 @@ File balance: exchanges= 1 moved= 1 time= 0.0 86 -1.924692 5 F s 105 1.924692 6 F s 7 1.354873 1 C px 26 -1.354873 2 C px 3 0.625105 1 C px 22 -0.625105 2 C px - + Vector 53 Occ=0.000000D+00 E= 4.504991D-01 Symmetry=b2u - MO Center= -4.7D-14, 6.3D-14, -1.3D-17, r^2= 5.0D+00 + MO Center= 9.1D-14, 7.3D-14, 6.2D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.319975 1 C s 29 -26.319975 2 C s - 12 -6.872688 1 C py 31 -6.872688 2 C py + 10 26.319973 1 C s 29 -26.319973 2 C s + 12 -6.872687 1 C py 31 -6.872687 2 C py 6 4.206788 1 C s 25 -4.206788 2 C s 8 -2.168741 1 C py 27 -2.168741 2 C py 48 -1.600519 3 F s 67 -1.600519 4 F s - + Vector 54 Occ=0.000000D+00 E= 4.812938D-01 Symmetry=b2u - MO Center= -5.4D-14, 7.1D-13, -3.3D-18, r^2= 6.0D+00 + MO Center= 5.6D-13, 2.8D-13, 1.0D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 33.026489 1 C s 29 -33.026489 2 C s - 12 -8.249361 1 C py 31 -8.249361 2 C py + 10 33.026493 1 C s 29 -33.026493 2 C s + 12 -8.249362 1 C py 31 -8.249362 2 C py 48 -2.880585 3 F s 67 -2.880585 4 F s 86 2.880585 5 F s 105 2.880585 6 F s 8 1.849957 1 C py 27 1.849957 2 C py - + Vector 55 Occ=0.000000D+00 E= 6.163478D-01 Symmetry=b1u - MO Center= 1.9D-16, 6.1D-16, 3.2D-16, r^2= 3.2D+00 + MO Center= -4.0D-17, -2.2D-16, -1.3D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.035178 1 C pz 28 1.035178 2 C pz 5 -0.733557 1 C pz 24 -0.733557 2 C pz 51 -0.254712 3 F pz 70 -0.254712 4 F pz 89 -0.254712 5 F pz 108 -0.254712 6 F pz - - + 13 -0.118895 1 C pz 32 -0.118895 2 C pz + + Vector 56 Occ=0.000000D+00 E= 6.820261D-01 Symmetry=ag + MO Center= -2.6D-15, 7.1D-15, -4.1D-18, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.914501 1 C py 27 -1.914501 2 C py + 6 0.895601 1 C s 25 0.895601 2 C s + 12 0.526972 1 C py 31 -0.526972 2 C py + 4 -0.510993 1 C py 23 0.510993 2 C py + 44 -0.490495 3 F s 63 -0.490495 4 F s + + Vector 57 Occ=0.000000D+00 E= 7.538717D-01 Symmetry=b3g + MO Center= -5.8D-16, -1.2D-15, -9.2D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.137015 1 C pz 28 -2.137015 2 C pz + 5 -0.747745 1 C pz 24 0.747745 2 C pz + 51 -0.562559 3 F pz 70 -0.562559 4 F pz + 89 0.562559 5 F pz 108 0.562559 6 F pz + 13 0.443703 1 C pz 32 -0.443703 2 C pz + + Vector 58 Occ=0.000000D+00 E= 8.135769D-01 Symmetry=b3u + MO Center= -6.7D-15, 2.1D-14, -5.3D-18, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.459345 1 C px 26 2.459345 2 C px + 48 -2.470094 3 F s 67 2.470094 4 F s + 86 2.470094 5 F s 105 -2.470094 6 F s + 49 0.910136 3 F px 68 0.910136 4 F px + 87 0.910136 5 F px 106 0.910136 6 F px + + Vector 59 Occ=0.000000D+00 E= 8.780431D-01 Symmetry=b2u + MO Center= 2.3D-14, -3.0D-14, 3.0D-17, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 6.496617 1 C py 27 6.496617 2 C py + 10 4.357084 1 C s 29 -4.357084 2 C s + 6 -3.149799 1 C s 25 3.149799 2 C s + 48 -2.430620 3 F s 67 -2.430620 4 F s + 86 2.430620 5 F s 105 2.430620 6 F s + + Vector 60 Occ=0.000000D+00 E= 9.774656D-01 Symmetry=ag + MO Center= 1.7D-15, -3.6D-14, 6.4D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.767470 1 C s 25 4.767470 2 C s + 8 1.512049 1 C py 27 -1.512049 2 C py + 2 -1.430049 1 C s 21 -1.430049 2 C s + 48 -1.386586 3 F s 67 -1.386586 4 F s + 86 -1.386586 5 F s 105 -1.386586 6 F s + + Vector 61 Occ=0.000000D+00 E= 1.050954D+00 Symmetry=b1g + MO Center= 2.3D-14, -2.8D-15, -6.9D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 7.987198 1 C px 26 -7.987198 2 C px + 48 -4.905042 3 F s 67 4.905042 4 F s + 86 -4.905042 5 F s 105 4.905042 6 F s + 49 1.628133 3 F px 68 1.628133 4 F px + 87 -1.628133 5 F px 106 -1.628133 6 F px + + Vector 62 Occ=0.000000D+00 E= 1.177137D+00 Symmetry=b2u + MO Center= -1.1D-14, 8.0D-15, 3.3D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 8.918006 1 C s 25 -8.918006 2 C s + 10 4.621941 1 C s 29 -4.621941 2 C s + 8 -1.957841 1 C py 27 -1.957841 2 C py + 2 -1.700665 1 C s 21 1.700665 2 C s + 48 -1.512649 3 F s 67 -1.512649 4 F s + + Vector 63 Occ=0.000000D+00 E= 1.206303D+00 Symmetry=b1u + MO Center= 6.7D-17, -1.4D-16, -3.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.829625 1 C dyz 37 -0.829625 2 C dyz + 54 -0.308222 3 F dxz 73 0.308222 4 F dxz + 92 0.308222 5 F dxz 111 -0.308222 6 F dxz + 47 0.190021 3 F pz 66 0.190021 4 F pz + 85 0.190021 5 F pz 104 0.190021 6 F pz + + Vector 64 Occ=0.000000D+00 E= 1.244177D+00 Symmetry=b2g + MO Center= 1.1D-16, 4.4D-17, 1.3D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.740199 1 C dxz 35 0.740199 2 C dxz + 47 0.270346 3 F pz 66 -0.270346 4 F pz + 85 -0.270346 5 F pz 104 0.270346 6 F pz + 56 -0.259898 3 F dyz 75 0.259898 4 F dyz + 94 -0.259898 5 F dyz 113 0.259898 6 F dyz + + Vector 65 Occ=0.000000D+00 E= 1.322110D+00 Symmetry=au + MO Center= 2.1D-16, -2.2D-17, 5.7D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.536892 1 C dxz 35 -0.536892 2 C dxz + 47 0.434662 3 F pz 66 -0.434662 4 F pz + 85 0.434662 5 F pz 104 -0.434662 6 F pz + 43 -0.346274 3 F pz 62 0.346274 4 F pz + 81 -0.346274 5 F pz 100 0.346274 6 F pz + + Vector 66 Occ=0.000000D+00 E= 1.446014D+00 Symmetry=ag + MO Center= 2.7D-16, -2.7D-15, 4.5D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.862497 3 F px 64 -0.862497 4 F px + 83 -0.862497 5 F px 102 0.862497 6 F px + 8 0.817041 1 C py 27 -0.817041 2 C py + 6 0.415069 1 C s 25 0.415069 2 C s + 41 -0.401274 3 F px 60 0.401274 4 F px + + Vector 67 Occ=0.000000D+00 E= 1.495520D+00 Symmetry=b2g + MO Center= -1.7D-15, 4.4D-15, 2.2D-16, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.671998 3 F pz 66 -0.671998 4 F pz + 85 -0.671998 5 F pz 104 0.671998 6 F pz + 43 -0.401399 3 F pz 62 0.401399 4 F pz + 81 0.401399 5 F pz 100 -0.401399 6 F pz + 16 -0.361418 1 C dxz 35 -0.361418 2 C dxz + + Vector 68 Occ=0.000000D+00 E= 1.555269D+00 Symmetry=b1g + MO Center= -1.2D-14, -1.9D-16, -4.8D-19, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.407682 1 C px 26 -1.407682 2 C px + 48 -0.942180 3 F s 67 0.942180 4 F s + 86 -0.942180 5 F s 105 0.942180 6 F s + 46 0.784594 3 F py 65 -0.784594 4 F py + 84 -0.784594 5 F py 103 0.784594 6 F py + + Vector 69 Occ=0.000000D+00 E= 1.557765D+00 Symmetry=b1u + MO Center= 1.8D-15, -2.2D-16, 2.4D-17, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.768030 3 F pz 66 0.768030 4 F pz + 85 0.768030 5 F pz 104 0.768030 6 F pz + 51 -0.521106 3 F pz 70 -0.521106 4 F pz + 89 -0.521106 5 F pz 108 -0.521106 6 F pz + 43 -0.434026 3 F pz 62 -0.434026 4 F pz + + Vector 70 Occ=0.000000D+00 E= 1.565695D+00 Symmetry=b2u + MO Center= -2.6D-14, -2.5D-14, 1.0D-16, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.023214 1 C s 29 -8.023214 2 C s + 12 -2.563564 1 C py 31 -2.563564 2 C py + 46 -0.773124 3 F py 65 -0.773124 4 F py + 84 -0.773124 5 F py 103 -0.773124 6 F py + 50 0.610911 3 F py 69 0.610911 4 F py + + Vector 71 Occ=0.000000D+00 E= 1.574478D+00 Symmetry=b3g + MO Center= 2.8D-16, -7.0D-16, -9.3D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170651 1 C pz 32 -1.170651 2 C pz + 47 0.828109 3 F pz 66 0.828109 4 F pz + 85 -0.828109 5 F pz 104 -0.828109 6 F pz + 51 -0.638111 3 F pz 70 -0.638111 4 F pz + 89 0.638111 5 F pz 108 0.638111 6 F pz + + Vector 72 Occ=0.000000D+00 E= 1.575264D+00 Symmetry=b3u + MO Center= 3.4D-16, -3.4D-16, -3.1D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.583150 3 F px 68 -0.583150 4 F px + 87 -0.583150 5 F px 106 -0.583150 6 F px + 45 0.560511 3 F px 64 0.560511 4 F px + 83 0.560511 5 F px 102 0.560511 6 F px + 46 -0.500083 3 F py 65 0.500083 4 F py + + Vector 73 Occ=0.000000D+00 E= 1.578132D+00 Symmetry=au + MO Center= -1.2D-16, -4.7D-15, -2.9D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.616257 3 F pz 66 -0.616257 4 F pz + 85 0.616257 5 F pz 104 -0.616257 6 F pz + 16 -0.459285 1 C dxz 35 0.459285 2 C dxz + 51 -0.437277 3 F pz 70 0.437277 4 F pz + 89 -0.437277 5 F pz 108 0.437277 6 F pz + + Vector 74 Occ=0.000000D+00 E= 1.605091D+00 Symmetry=ag + MO Center= -4.2D-16, 6.9D-14, -2.3D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.742743 1 C py 12 -0.744204 1 C py + 27 -0.742743 2 C py 31 0.744204 2 C py + 46 -0.709523 3 F py 65 -0.709523 4 F py + 84 0.709523 5 F py 103 0.709523 6 F py + 6 0.575996 1 C s 25 0.575996 2 C s + + Vector 75 Occ=0.000000D+00 E= 1.607166D+00 Symmetry=b3u + MO Center= 3.7D-14, -2.7D-14, 1.9D-16, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.423517 3 F s 67 -1.423517 4 F s + 86 -1.423517 5 F s 105 1.423517 6 F s + 7 -1.010724 1 C px 26 -1.010724 2 C px + 46 -0.679074 3 F py 65 0.679074 4 F py + 84 -0.679074 5 F py 103 0.679074 6 F py + + Vector 76 Occ=0.000000D+00 E= 1.648807D+00 Symmetry=ag + MO Center= -1.2D-14, -5.6D-14, -9.6D-18, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.812904 1 C py 31 -0.812904 2 C py + 8 0.695012 1 C py 27 -0.695012 2 C py + 46 0.509240 3 F py 50 -0.507775 3 F py + 65 0.509240 4 F py 69 -0.507775 4 F py + 84 -0.509240 5 F py 88 0.507775 5 F py + + Vector 77 Occ=0.000000D+00 E= 1.661717D+00 Symmetry=b1g + MO Center= 5.1D-14, 2.8D-14, 3.1D-16, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.608579 1 C px 26 -2.608579 2 C px + 48 -2.060187 3 F s 67 2.060187 4 F s + 86 -2.060187 5 F s 105 2.060187 6 F s + 11 1.836403 1 C px 30 -1.836403 2 C px + 45 0.920892 3 F px 64 0.920892 4 F px + + Vector 78 Occ=0.000000D+00 E= 1.662670D+00 Symmetry=b2u + MO Center= 2.0D-14, 3.8D-13, 1.5D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 15.916222 1 C s 29 -15.916222 2 C s + 12 -3.904077 1 C py 31 -3.904077 2 C py + 48 -2.421163 3 F s 67 -2.421163 4 F s + 86 2.421163 5 F s 105 2.421163 6 F s + 8 2.376982 1 C py 27 2.376982 2 C py + + Vector 79 Occ=0.000000D+00 E= 1.690219D+00 Symmetry=b3g + MO Center= -1.9D-15, -1.4D-15, -1.6D-16, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.542282 1 C dyz 37 0.542282 2 C dyz + 56 0.536928 3 F dyz 75 0.536928 4 F dyz + 94 0.536928 5 F dyz 113 0.536928 6 F dyz + 54 -0.529196 3 F dxz 73 0.529196 4 F dxz + 92 -0.529196 5 F dxz 111 0.529196 6 F dxz + + Vector 80 Occ=0.000000D+00 E= 1.708073D+00 Symmetry=ag + MO Center= -3.1D-14, -3.5D-13, 1.5D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.604416 1 C s 25 2.604416 2 C s + 48 -1.561277 3 F s 67 -1.561277 4 F s + 86 -1.561277 5 F s 105 -1.561277 6 F s + 44 0.949992 3 F s 63 0.949992 4 F s + 82 0.949992 5 F s 101 0.949992 6 F s + + Vector 81 Occ=0.000000D+00 E= 1.760220D+00 Symmetry=b1g + MO Center= -1.6D-14, -7.9D-14, 2.3D-17, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.047591 1 C px 30 -1.047591 2 C px + 44 0.854901 3 F s 63 -0.854901 4 F s + 82 0.854901 5 F s 101 -0.854901 6 F s + 48 -0.506566 3 F s 67 0.506566 4 F s + 86 -0.506566 5 F s 105 0.506566 6 F s + + Vector 82 Occ=0.000000D+00 E= 1.775972D+00 Symmetry=b3u + MO Center= -4.7D-15, 8.7D-14, -4.2D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.486683 3 F s 67 -1.486683 4 F s + 86 -1.486683 5 F s 105 1.486683 6 F s + 7 -1.009640 1 C px 26 -1.009640 2 C px + 44 -0.724400 3 F s 63 0.724400 4 F s + 82 0.724400 5 F s 101 -0.724400 6 F s + + Vector 83 Occ=0.000000D+00 E= 1.790742D+00 Symmetry=b1u + MO Center= -3.7D-14, 3.3D-15, 2.3D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.822450 3 F dyz 75 0.822450 4 F dyz + 94 -0.822450 5 F dyz 113 -0.822450 6 F dyz + 54 -0.259713 3 F dxz 73 0.259713 4 F dxz + 92 0.259713 5 F dxz 111 -0.259713 6 F dxz + 18 -0.159754 1 C dyz 37 0.159754 2 C dyz + + Vector 84 Occ=0.000000D+00 E= 1.794583D+00 Symmetry=au + MO Center= 1.5D-15, 4.0D-16, -1.1D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.633076 3 F dxz 73 0.633076 4 F dxz + 92 -0.633076 5 F dxz 111 -0.633076 6 F dxz + 56 -0.595114 3 F dyz 75 0.595114 4 F dyz + 94 0.595114 5 F dyz 113 -0.595114 6 F dyz + 51 -0.029070 3 F pz 70 0.029070 4 F pz + + Vector 85 Occ=0.000000D+00 E= 1.805509D+00 Symmetry=b2g + MO Center= 3.7D-14, 2.9D-18, 3.0D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.652747 3 F dxz 73 0.652747 4 F dxz + 92 0.652747 5 F dxz 111 0.652747 6 F dxz + 56 -0.573656 3 F dyz 75 0.573656 4 F dyz + 94 -0.573656 5 F dyz 113 0.573656 6 F dyz + 51 -0.094283 3 F pz 70 0.094283 4 F pz + + Vector 86 Occ=0.000000D+00 E= 1.806589D+00 Symmetry=b2u + MO Center= -5.8D-15, 3.8D-15, 1.1D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.250684 1 C s 29 -3.250684 2 C s + 6 2.004562 1 C s 25 -2.004562 2 C s + 48 -1.141131 3 F s 67 -1.141131 4 F s + 86 1.141131 5 F s 105 1.141131 6 F s + 44 0.813473 3 F s 63 0.813473 4 F s + + Vector 87 Occ=0.000000D+00 E= 1.899505D+00 Symmetry=b3u + MO Center= -2.0D-14, -5.7D-15, -4.0D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.315412 3 F s 63 -1.315412 4 F s + 82 -1.315412 5 F s 101 1.315412 6 F s + 15 -0.905433 1 C dxy 34 0.905433 2 C dxy + 7 -0.657647 1 C px 26 -0.657647 2 C px + 40 -0.417501 3 F s 59 0.417501 4 F s + + Vector 88 Occ=0.000000D+00 E= 1.941740D+00 Symmetry=b1g + MO Center= 1.6D-14, 9.1D-15, -4.5D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.868416 3 F s 67 -0.868416 4 F s + 86 0.868416 5 F s 105 -0.868416 6 F s + 7 -0.671124 1 C px 26 0.671124 2 C px + 53 0.614777 3 F dxy 72 0.614777 4 F dxy + 91 0.614777 5 F dxy 110 0.614777 6 F dxy + + Vector 89 Occ=0.000000D+00 E= 1.943409D+00 Symmetry=b3g + MO Center= 6.4D-16, -1.2D-15, 3.6D-18, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.741964 1 C pz 28 -0.741964 2 C pz + 56 0.704547 3 F dyz 75 0.704547 4 F dyz + 94 0.704547 5 F dyz 113 0.704547 6 F dyz + 18 -0.514523 1 C dyz 37 -0.514523 2 C dyz + 54 0.447765 3 F dxz 73 -0.447765 4 F dxz + + Vector 90 Occ=0.000000D+00 E= 1.947194D+00 Symmetry=b3u + MO Center= 4.1D-17, 2.2D-15, -9.8D-18, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.099846 3 F s 63 -1.099846 4 F s + 82 -1.099846 5 F s 101 1.099846 6 F s + 48 -0.953447 3 F s 67 0.953447 4 F s + 86 0.953447 5 F s 105 -0.953447 6 F s + 53 -0.643587 3 F dxy 72 -0.643587 4 F dxy + + Vector 91 Occ=0.000000D+00 E= 1.968575D+00 Symmetry=b2u + MO Center= 1.6D-14, -2.4D-15, -1.5D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.894057 1 C s 29 -8.894057 2 C s + 8 3.511903 1 C py 27 3.511903 2 C py + 6 -3.265921 1 C s 25 3.265921 2 C s + 12 -2.033963 1 C py 31 -2.033963 2 C py + 48 -1.649043 3 F s 67 -1.649043 4 F s + + Vector 92 Occ=0.000000D+00 E= 1.990017D+00 Symmetry=ag + MO Center= 1.8D-14, -1.8D-14, -6.3D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.960409 3 F s 63 1.960409 4 F s + 82 1.960409 5 F s 101 1.960409 6 F s + 8 -1.169034 1 C py 27 1.169034 2 C py + 6 -0.797932 1 C s 25 -0.797932 2 C s + 40 -0.783388 3 F s 59 -0.783388 4 F s + + Vector 93 Occ=0.000000D+00 E= 2.091710D+00 Symmetry=ag + MO Center= 2.3D-15, -3.4D-15, 1.6D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 -1.336388 3 F s 63 -1.336388 4 F s + 82 -1.336388 5 F s 101 -1.336388 6 F s + 6 1.266602 1 C s 25 1.266602 2 C s + 2 -0.605366 1 C s 21 -0.605366 2 C s + 19 -0.526618 1 C dzz 38 -0.526618 2 C dzz + + Vector 94 Occ=0.000000D+00 E= 2.093263D+00 Symmetry=b2u + MO Center= -5.4D-15, -1.8D-14, 1.6D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 9.306815 1 C s 29 -9.306815 2 C s + 8 -3.445190 1 C py 27 -3.445190 2 C py + 12 -2.218729 1 C py 31 -2.218729 2 C py + 44 2.125213 3 F s 63 2.125213 4 F s + 82 -2.125213 5 F s 101 -2.125213 6 F s + + Vector 95 Occ=0.000000D+00 E= 2.176591D+00 Symmetry=b3u + MO Center= -1.2D-15, -1.5D-14, 9.3D-18, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.169453 3 F s 63 -1.169453 4 F s + 82 -1.169453 5 F s 101 1.169453 6 F s + 7 -0.765072 1 C px 26 -0.765072 2 C px + 40 -0.539109 3 F s 59 0.539109 4 F s + 78 0.539109 5 F s 97 -0.539109 6 F s + + Vector 96 Occ=0.000000D+00 E= 2.246380D+00 Symmetry=b1u + MO Center= 1.6D-16, -3.5D-16, -2.3D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.805538 3 F dxz 73 -0.805538 4 F dxz + 92 -0.805538 5 F dxz 111 0.805538 6 F dxz + 18 0.771491 1 C dyz 37 -0.771491 2 C dyz + 56 0.344091 3 F dyz 75 0.344091 4 F dyz + 94 -0.344091 5 F dyz 113 -0.344091 6 F dyz + + Vector 97 Occ=0.000000D+00 E= 2.282737D+00 Symmetry=b1g + MO Center= -6.1D-15, 3.4D-14, 2.5D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.589873 1 C px 26 -3.589873 2 C px + 44 -2.132760 3 F s 63 2.132760 4 F s + 82 -2.132760 5 F s 101 2.132760 6 F s + 40 0.630979 3 F s 59 -0.630979 4 F s + 78 0.630979 5 F s 97 -0.630979 6 F s + + Vector 98 Occ=0.000000D+00 E= 2.355813D+00 Symmetry=b2g + MO Center= -4.0D-16, 8.7D-17, -1.1D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.070075 1 C dxz 35 1.070075 2 C dxz + 54 0.587725 3 F dxz 56 0.588100 3 F dyz + 73 0.587725 4 F dxz 75 -0.588100 4 F dyz + 92 0.587725 5 F dxz 94 0.588100 5 F dyz + 111 0.587725 6 F dxz 113 -0.588100 6 F dyz + + Vector 99 Occ=0.000000D+00 E= 2.407221D+00 Symmetry=b2u + MO Center= -2.2D-15, -6.2D-16, -2.8D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.320974 1 C s 25 -6.320974 2 C s + 8 -4.036536 1 C py 27 -4.036536 2 C py + 10 1.964122 1 C s 29 -1.964122 2 C s + 19 -0.749402 1 C dzz 38 0.749402 2 C dzz + 12 -0.634196 1 C py 31 -0.634196 2 C py + + Vector 100 Occ=0.000000D+00 E= 2.649600D+00 Symmetry=au + MO Center= 7.6D-12, 6.6D-17, -2.0D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.316727 1 C dxz 35 -1.316727 2 C dxz + 54 0.562858 3 F dxz 73 0.562858 4 F dxz + 92 -0.562858 5 F dxz 111 -0.562858 6 F dxz + 56 0.533473 3 F dyz 75 -0.533473 4 F dyz + 94 -0.533473 5 F dyz 113 0.533473 6 F dyz + + Vector 101 Occ=0.000000D+00 E= 2.649644D+00 Symmetry=b3g + MO Center= -7.6D-12, 4.2D-16, -7.9D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.484967 1 C dyz 37 1.484967 2 C dyz + 54 0.650974 3 F dxz 73 -0.650974 4 F dxz + 92 0.650974 5 F dxz 111 -0.650974 6 F dxz + 47 -0.229166 3 F pz 66 -0.229166 4 F pz + 85 0.229166 5 F pz 104 0.229166 6 F pz + + Vector 102 Occ=0.000000D+00 E= 2.767216D+00 Symmetry=ag + MO Center= 2.3D-15, -2.2D-15, 8.1D-18, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.643204 1 C s 25 1.643204 2 C s + 8 0.885829 1 C py 27 -0.885829 2 C py + 14 -0.614442 1 C dxx 33 -0.614442 2 C dxx + 44 -0.563538 3 F s 63 -0.563538 4 F s + 82 -0.563538 5 F s 101 -0.563538 6 F s + + Vector 103 Occ=0.000000D+00 E= 2.850699D+00 Symmetry=b1g + MO Center= -8.8D-15, -3.3D-17, 1.3D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 4.009207 1 C px 26 -4.009207 2 C px + 44 -1.633487 3 F s 63 1.633487 4 F s + 82 -1.633487 5 F s 101 1.633487 6 F s + 48 -1.503234 3 F s 67 1.503234 4 F s + 86 -1.503234 5 F s 105 1.503234 6 F s + + Vector 104 Occ=0.000000D+00 E= 3.071202D+00 Symmetry=ag + MO Center= -3.6D-15, -7.5D-15, -4.5D-18, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.172297 1 C s 25 2.172297 2 C s + 44 -1.706422 3 F s 63 -1.706422 4 F s + 82 -1.706422 5 F s 101 -1.706422 6 F s + 8 1.066911 1 C py 27 -1.066911 2 C py + 45 0.941736 3 F px 64 -0.941736 4 F px + + Vector 105 Occ=0.000000D+00 E= 3.125471D+00 Symmetry=b3u + MO Center= 8.7D-16, -1.9D-14, -4.0D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.391240 1 C px 26 1.391240 2 C px + 15 1.256333 1 C dxy 34 -1.256333 2 C dxy + 44 -1.194524 3 F s 63 1.194524 4 F s + 82 1.194524 5 F s 101 -1.194524 6 F s + 3 0.934276 1 C px 22 0.934276 2 C px + + Vector 106 Occ=0.000000D+00 E= 3.230394D+00 Symmetry=b2u + MO Center= -4.6D-15, 9.0D-16, 4.0D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.903077 1 C py 27 -1.903077 2 C py + 6 1.863401 1 C s 25 -1.863401 2 C s + 17 -0.962101 1 C dyy 36 0.962101 2 C dyy + 14 0.900459 1 C dxx 33 -0.900459 2 C dxx + 10 -0.703998 1 C s 29 0.703998 2 C s + + Vector 107 Occ=0.000000D+00 E= 3.259219D+00 Symmetry=b2u + MO Center= 1.1D-15, -1.1D-14, 3.3D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.163220 1 C s 25 -3.163220 2 C s + 8 1.634107 1 C py 27 1.634107 2 C py + 44 -1.588337 3 F s 63 -1.588337 4 F s + 82 1.588337 5 F s 101 1.588337 6 F s + 48 -1.123010 3 F s 67 -1.123010 4 F s + + Vector 108 Occ=0.000000D+00 E= 3.418276D+00 Symmetry=b1g + MO Center= -6.6D-15, -5.8D-15, 2.0D-18, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.276567 1 C px 26 -3.276567 2 C px + 15 2.119559 1 C dxy 34 2.119559 2 C dxy + 48 -1.574773 3 F s 67 1.574773 4 F s + 86 -1.574773 5 F s 105 1.574773 6 F s + 44 -1.246551 3 F s 63 1.246551 4 F s + + Vector 109 Occ=0.000000D+00 E= 4.273215D+00 Symmetry=ag + MO Center= -2.9D-16, -1.7D-16, -2.5D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.853554 1 C s 21 1.853554 2 C s + 14 -1.542567 1 C dxx 33 -1.542567 2 C dxx + 6 1.391714 1 C s 25 1.391714 2 C s + 17 -1.340216 1 C dyy 36 -1.340216 2 C dyy + 19 -1.260924 1 C dzz 38 -1.260924 2 C dzz + + Vector 110 Occ=0.000000D+00 E= 4.679762D+00 Symmetry=b2u + MO Center= -4.2D-16, 1.5D-15, 4.3D-19, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.168827 1 C s 29 -3.168827 2 C s + 6 -1.802547 1 C s 17 1.800772 1 C dyy + 25 1.802547 2 C s 36 -1.800772 2 C dyy + 44 1.642459 3 F s 63 1.642459 4 F s + 82 -1.642459 5 F s 101 -1.642459 6 F s + + Vector 111 Occ=0.000000D+00 E= 5.038651D+00 Symmetry=ag + MO Center= -2.2D-16, -1.4D-15, -5.8D-18, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 6.445010 3 F s 63 6.445010 4 F s + 82 6.445010 5 F s 101 6.445010 6 F s + 57 -1.740671 3 F dzz 76 -1.740671 4 F dzz + 95 -1.740671 5 F dzz 114 -1.740671 6 F dzz + 55 -1.729690 3 F dyy 74 -1.729690 4 F dyy + + Vector 112 Occ=0.000000D+00 E= 5.445316D+00 Symmetry=b3u + MO Center= -5.6D-17, -1.0D-14, 1.7D-19, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 6.789593 3 F s 63 -6.789593 4 F s + 82 -6.789593 5 F s 101 6.789593 6 F s + 57 -1.932786 3 F dzz 76 1.932786 4 F dzz + 95 1.932786 5 F dzz 114 -1.932786 6 F dzz + 40 -1.855245 3 F s 59 1.855245 4 F s + + Vector 113 Occ=0.000000D+00 E= 5.720539D+00 Symmetry=b2u + MO Center= -7.2D-14, -2.0D-14, 7.6D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 15.083737 1 C s 29 -15.083737 2 C s + 44 7.045301 3 F s 63 7.045301 4 F s + 82 -7.045301 5 F s 101 -7.045301 6 F s + 12 -3.435220 1 C py 31 -3.435220 2 C py + 8 -2.701900 1 C py 27 -2.701900 2 C py + + Vector 114 Occ=0.000000D+00 E= 6.734652D+00 Symmetry=b1g + MO Center= 7.2D-14, -3.8D-14, 2.9D-18, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 9.672065 3 F s 63 -9.672065 4 F s + 82 9.672065 5 F s 101 -9.672065 6 F s + 7 -6.193049 1 C px 26 6.193049 2 C px + 40 -2.539473 3 F s 59 2.539473 4 F s + 78 -2.539473 5 F s 97 2.539473 6 F s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + + Vector 1 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b2u + MO Center= 1.0D-09, 2.4D-10, -3.8D-23, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.496330 3 F s 58 0.496330 4 F s + 77 -0.496330 5 F s 96 -0.496330 6 F s + + Vector 2 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b1g + MO Center= -1.0D-09, 3.1D-09, -1.1D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.496369 3 F s 58 -0.496369 4 F s + 77 0.496369 5 F s 96 -0.496369 6 F s + + Vector 3 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=ag + MO Center= 7.7D-17, -2.4D-10, -3.7D-27, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.496360 3 F s 58 0.496360 4 F s + 77 0.496360 5 F s 96 0.496360 6 F s + + Vector 4 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b3u + MO Center= 4.0D-16, -3.1D-09, -1.8D-28, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.496319 3 F s 58 -0.496319 4 F s + 77 -0.496319 5 F s 96 0.496319 6 F s + + Vector 5 Occ=1.000000D+00 E=-1.039286D+01 Symmetry=ag + MO Center= 4.6D-21, 1.1D-16, 2.2D-34, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702158 1 C s 20 0.702158 2 C s + 2 0.034561 1 C s 21 0.034561 2 C s + Vector 6 Occ=1.000000D+00 E=-1.039192D+01 Symmetry=b2u - MO Center= -4.2D-20, 3.5D-12, -2.3D-30, r^2= 4.6D-01 + MO Center= -4.7D-18, -5.2D-17, -9.4D-24, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702484 1 C s 20 -0.702484 2 C s - + 2 0.035281 1 C s 21 -0.035281 2 C s + Vector 7 Occ=1.000000D+00 E=-1.331675D+00 Symmetry=ag - MO Center= 1.1D-14, -1.2D-13, -1.4D-15, r^2= 2.8D+00 + MO Center= -4.1D-18, -3.0D-16, -2.9D-33, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.237303 3 F s 59 0.237303 4 F s 78 0.237303 5 F s 97 0.237303 6 F s 44 0.207938 3 F s 63 0.207938 4 F s 82 0.207938 5 F s 101 0.207938 6 F s - + 2 0.132151 1 C s 21 0.132151 2 C s + Vector 8 Occ=1.000000D+00 E=-1.317635D+00 Symmetry=b2u - MO Center= -6.9D-18, 1.2D-13, 2.6D-29, r^2= 2.9D+00 + MO Center= 6.6D-14, 3.7D-16, 1.5D-18, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.244429 3 F s 59 0.244429 4 F s 78 -0.244429 5 F s 97 -0.244429 6 F s 44 0.217099 3 F s 63 0.217099 4 F s 82 -0.217099 5 F s 101 -0.217099 6 F s - + 10 0.122023 1 C s 29 -0.122023 2 C s + Vector 9 Occ=1.000000D+00 E=-1.275225D+00 Symmetry=b3u - MO Center= -1.4D-14, 2.3D-13, 3.5D-17, r^2= 3.0D+00 + MO Center= 1.2D-15, -6.9D-13, 2.9D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.259119 3 F s 59 -0.259119 4 F s 78 -0.259119 5 F s 97 0.259119 6 F s 44 0.225053 3 F s 63 -0.225053 4 F s 82 -0.225053 5 F s 101 0.225053 6 F s - + 3 0.113632 1 C px 22 0.113632 2 C px + Vector 10 Occ=1.000000D+00 E=-1.264678D+00 Symmetry=b1g - MO Center= -3.8D-15, -2.3D-13, 2.8D-16, r^2= 3.1D+00 + MO Center= -6.6D-14, 7.0D-13, 1.4D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.262274 3 F s 63 -0.262274 4 F s 82 0.262274 5 F s 101 -0.262274 6 F s 40 0.258245 3 F s 59 -0.258245 4 F s 78 0.258245 5 F s 97 -0.258245 6 F s - + 39 -0.115983 3 F s 58 0.115983 4 F s + Vector 11 Occ=1.000000D+00 E=-8.282718D-01 Symmetry=ag - MO Center= -3.3D-15, -3.1D-15, 1.9D-15, r^2= 1.5D+00 + MO Center= -1.4D-15, 2.2D-15, -2.1D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.294966 1 C s 21 0.294966 2 C s 4 -0.209453 1 C py 6 0.209545 1 C s 23 0.209453 2 C py 25 0.209545 2 C s - + 1 -0.141459 1 C s 20 -0.141459 2 C s + 44 -0.120701 3 F s 63 -0.120701 4 F s + Vector 12 Occ=1.000000D+00 E=-6.835370D-01 Symmetry=b2u - MO Center= -3.6D-17, -1.2D-14, 6.6D-18, r^2= 3.5D+00 + MO Center= -1.1D-16, -1.4D-15, 1.3D-32, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.233582 3 F px 60 -0.233582 4 F px 79 0.233582 5 F px 98 -0.233582 6 F px 2 -0.195625 1 C s 21 0.195625 2 C s 6 -0.172901 1 C s 25 0.172901 2 C s - + 44 0.147063 3 F s 63 0.147063 4 F s + Vector 13 Occ=1.000000D+00 E=-6.397683D-01 Symmetry=ag - MO Center= -7.3D-14, 1.5D-14, 1.7D-15, r^2= 3.0D+00 + MO Center= -4.4D-16, -2.6D-17, 1.0D-31, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.287869 1 C py 23 -0.287869 2 C py 41 -0.257606 3 F px 60 0.257606 4 F px 79 0.257606 5 F px 98 -0.257606 6 F px - + 45 -0.137468 3 F px 64 0.137468 4 F px + 83 0.137468 5 F px 102 -0.137468 6 F px + Vector 14 Occ=1.000000D+00 E=-6.324068D-01 Symmetry=b3u - MO Center= 8.0D-14, -2.2D-16, 3.5D-30, r^2= 3.3D+00 + MO Center= 1.4D-15, -3.0D-14, -2.6D-17, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.258742 1 C px 22 0.258742 2 C px @@ -1937,9 +3104,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 80 -0.212267 5 F py 99 0.212267 6 F py 41 -0.169305 3 F px 60 -0.169305 4 F px 79 -0.169305 5 F px 98 -0.169305 6 F px - + Vector 15 Occ=1.000000D+00 E=-5.891035D-01 Symmetry=b1g - MO Center= 3.6D-15, -1.3D-17, -4.5D-31, r^2= 3.6D+00 + MO Center= 1.7D-16, 2.9D-14, 3.9D-30, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.229598 1 C px 22 -0.229598 2 C px @@ -1947,9 +3114,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 79 0.216465 5 F px 98 0.216465 6 F px 42 -0.210591 3 F py 61 0.210591 4 F py 80 0.210591 5 F py 99 -0.210591 6 F py - + Vector 16 Occ=1.000000D+00 E=-5.768463D-01 Symmetry=b1u - MO Center= -4.3D-17, -3.6D-14, -3.3D-16, r^2= 2.7D+00 + MO Center= -7.8D-18, -1.6D-16, 6.2D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.258930 3 F pz 62 0.258930 4 F pz @@ -1957,9 +3124,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 5 0.246531 1 C pz 24 0.246531 2 C pz 47 0.156140 3 F pz 66 0.156140 4 F pz 85 0.156140 5 F pz 104 0.156140 6 F pz - + Vector 17 Occ=1.000000D+00 E=-5.336600D-01 Symmetry=b3g - MO Center= -5.6D-15, 3.7D-14, 2.2D-16, r^2= 3.3D+00 + MO Center= -1.4D-14, -2.9D-15, -7.3D-17, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.307161 3 F pz 62 0.307161 4 F pz @@ -1967,9 +3134,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 47 0.188905 3 F pz 66 0.188905 4 F pz 85 -0.188905 5 F pz 104 -0.188905 6 F pz 5 0.153477 1 C pz 24 -0.153477 2 C pz - + Vector 18 Occ=1.000000D+00 E=-5.069766D-01 Symmetry=b2u - MO Center= 3.4D-15, -7.0D-15, 1.3D-18, r^2= 3.5D+00 + MO Center= 1.1D-15, 5.9D-15, 4.1D-18, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.305678 3 F py 61 0.305678 4 F py @@ -1977,27 +3144,29 @@ File balance: exchanges= 1 moved= 1 time= 0.0 10 -0.276415 1 C s 29 0.276415 2 C s 46 0.188128 3 F py 65 0.188128 4 F py 84 0.188128 5 F py 103 0.188128 6 F py - + Vector 19 Occ=1.000000D+00 E=-4.848498D-01 Symmetry=b2g - MO Center= -2.0D-15, -2.9D-14, -1.8D-15, r^2= 3.5D+00 + MO Center= -7.4D-15, 1.3D-13, 6.6D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.337915 3 F pz 62 -0.337915 4 F pz 81 -0.337915 5 F pz 100 0.337915 6 F pz 47 0.213131 3 F pz 66 -0.213131 4 F pz 85 -0.213131 5 F pz 104 0.213131 6 F pz - + 51 0.045190 3 F pz 70 -0.045190 4 F pz + Vector 20 Occ=1.000000D+00 E=-4.787209D-01 Symmetry=au - MO Center= 5.2D-15, 2.9D-14, 2.5D-16, r^2= 3.5D+00 + MO Center= 1.4D-14, -1.3D-13, -1.4D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.341742 3 F pz 62 -0.341742 4 F pz 81 0.341742 5 F pz 100 -0.341742 6 F pz 47 0.216975 3 F pz 66 -0.216975 4 F pz 85 0.216975 5 F pz 104 -0.216975 6 F pz - + 51 0.039234 3 F pz 70 -0.039234 4 F pz + Vector 21 Occ=1.000000D+00 E=-4.751398D-01 Symmetry=b3u - MO Center= -1.4D-13, 2.9D-13, 1.7D-15, r^2= 3.5D+00 + MO Center= -1.9D-14, -6.1D-14, -1.1D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.275693 3 F px 60 0.275693 4 F px @@ -2005,9 +3174,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 42 -0.202148 3 F py 61 0.202148 4 F py 80 -0.202148 5 F py 99 0.202148 6 F py 45 0.171886 3 F px 64 0.171886 4 F px - + Vector 22 Occ=1.000000D+00 E=-4.707610D-01 Symmetry=ag - MO Center= 1.4D-13, 9.2D-15, -1.3D-15, r^2= 3.2D+00 + MO Center= 1.9D-14, -5.4D-15, -1.6D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.314286 3 F py 61 0.314286 4 F py @@ -2015,9 +3184,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 46 0.198128 3 F py 65 0.198128 4 F py 84 -0.198128 5 F py 103 -0.198128 6 F py 4 -0.191350 1 C py 23 0.191350 2 C py - + Vector 23 Occ=1.000000D+00 E=-4.553534D-01 Symmetry=b1g - MO Center= -3.3D-15, -2.9D-13, -5.5D-16, r^2= 3.5D+00 + MO Center= -1.7D-15, 6.1D-14, 8.1D-18, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -0.250644 3 F py 61 0.250644 4 F py @@ -2025,9 +3194,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 41 0.249030 3 F px 60 0.249030 4 F px 79 -0.249030 5 F px 98 -0.249030 6 F px 46 -0.160549 3 F py 65 0.160549 4 F py - + Vector 24 Occ=1.000000D+00 E=-2.786853D-01 Symmetry=b1u - MO Center= 2.1D-15, -9.4D-16, -7.4D-16, r^2= 2.0D+00 + MO Center= 7.3D-15, 8.7D-16, -4.2D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401340 1 C pz 24 0.401340 2 C pz @@ -2035,9 +3204,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 43 -0.228263 3 F pz 62 -0.228263 4 F pz 81 -0.228263 5 F pz 100 -0.228263 6 F pz 47 -0.163112 3 F pz 66 -0.163112 4 F pz - + Vector 25 Occ=0.000000D+00 E=-7.393217D-03 Symmetry=ag - MO Center= 4.3D-14, 5.9D-13, 3.1D-15, r^2= 8.7D+00 + MO Center= -6.1D-16, -3.4D-16, -9.8D-17, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.073087 1 C s 29 1.073087 2 C s @@ -2045,9 +3214,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 86 -0.456055 5 F s 105 -0.456055 6 F s 6 0.305867 1 C s 25 0.305867 2 C s 12 0.282968 1 C py 31 -0.282968 2 C py - + Vector 26 Occ=0.000000D+00 E= 8.303258D-03 Symmetry=b3g - MO Center= 2.9D-16, 1.9D-15, -8.3D-15, r^2= 1.9D+00 + MO Center= 3.7D-17, 2.1D-15, 5.4D-20, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.542619 1 C pz 28 -0.542619 2 C pz @@ -2055,9 +3224,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 13 0.338041 1 C pz 32 -0.338041 2 C pz 43 -0.179960 3 F pz 62 -0.179960 4 F pz 81 0.179960 5 F pz 100 0.179960 6 F pz - + Vector 27 Occ=0.000000D+00 E= 1.705014D-02 Symmetry=b3u - MO Center= -4.5D-14, -1.7D-14, -2.5D-17, r^2= 6.8D+00 + MO Center= -2.9D-16, 2.2D-16, 3.9D-17, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.557778 1 C px 30 0.557778 2 C px @@ -2065,9 +3234,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 48 -0.405138 3 F s 67 0.405138 4 F s 86 0.405138 5 F s 105 -0.405138 6 F s 3 0.272298 1 C px 22 0.272298 2 C px - + Vector 28 Occ=0.000000D+00 E= 2.500744D-02 Symmetry=b2u - MO Center= -2.7D-17, -5.4D-13, 7.2D-15, r^2= 1.2D+01 + MO Center= -4.2D-15, 9.5D-15, 1.8D-17, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.493093 1 C s 29 -5.493093 2 C s @@ -2075,33 +3244,39 @@ File balance: exchanges= 1 moved= 1 time= 0.0 6 -0.462029 1 C s 25 0.462029 2 C s 48 0.334431 3 F s 67 0.334431 4 F s 86 -0.334431 5 F s 105 -0.334431 6 F s - + Vector 29 Occ=0.000000D+00 E= 4.983308D-02 Symmetry=b1u - MO Center= -9.8D-18, -2.2D-15, -2.8D-15, r^2= 9.9D+00 + MO Center= 1.9D-15, 1.4D-14, -3.6D-15, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.669180 1 C pz 32 0.669180 2 C pz - + 9 -0.126658 1 C pz 28 -0.126658 2 C pz + 5 -0.118939 1 C pz 24 -0.118939 2 C pz + 51 -0.090162 3 F pz 70 -0.090162 4 F pz + 89 -0.090162 5 F pz 108 -0.090162 6 F pz + Vector 30 Occ=0.000000D+00 E= 8.346920D-02 Symmetry=ag - MO Center= -7.5D-16, -9.8D-15, 8.0D-18, r^2= 1.4D+01 + MO Center= -7.0D-17, -2.6D-14, 2.7D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.155496 1 C py 31 -2.155496 2 C py 50 -0.259562 3 F py 69 -0.259562 4 F py 88 0.259562 5 F py 107 0.259562 6 F py 10 0.196454 1 C s 29 0.196454 2 C s - + 4 -0.091627 1 C py 23 0.091627 2 C py + Vector 31 Occ=0.000000D+00 E= 8.411684D-02 Symmetry=b1g - MO Center= 1.1D-15, 1.6D-14, 1.2D-17, r^2= 1.6D+01 + MO Center= -2.2D-14, -4.4D-13, -2.2D-16, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.328348 1 C px 30 -3.328348 2 C px 48 -0.830448 3 F s 67 0.830448 4 F s 86 -0.830448 5 F s 105 0.830448 6 F s 7 0.358926 1 C px 26 -0.358926 2 C px - + 3 0.064593 1 C px 22 -0.064593 2 C px + Vector 32 Occ=0.000000D+00 E= 8.747763D-02 Symmetry=b3u - MO Center= 2.9D-15, -1.6D-16, 8.2D-17, r^2= 7.6D+00 + MO Center= 3.0D-16, 4.5D-13, 4.3D-17, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.778341 1 C px 30 0.778341 2 C px @@ -2109,27 +3284,29 @@ File balance: exchanges= 1 moved= 1 time= 0.0 86 0.487253 5 F s 105 -0.487253 6 F s 3 -0.324882 1 C px 22 -0.324882 2 C px 7 -0.315540 1 C px 26 -0.315540 2 C px - + Vector 33 Occ=0.000000D+00 E= 9.178090D-02 Symmetry=b3g - MO Center= -7.8D-17, 4.9D-17, -4.5D-20, r^2= 1.3D+01 + MO Center= 7.6D-17, -1.3D-14, -2.0D-17, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.541382 1 C pz 32 -2.541382 2 C pz 51 -0.166875 3 F pz 70 -0.166875 4 F pz 89 0.166875 5 F pz 108 0.166875 6 F pz - + 5 -0.121778 1 C pz 24 0.121778 2 C pz + 9 -0.118453 1 C pz 28 0.118453 2 C pz + Vector 34 Occ=0.000000D+00 E= 1.053354D-01 Symmetry=b2u - MO Center= -2.2D-14, -7.7D-14, 1.1D-15, r^2= 1.1D+01 + MO Center= -1.2D-15, -4.0D-14, -1.1D-17, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 33.167676 1 C s 29 -33.167676 2 C s + 10 33.167674 1 C s 29 -33.167674 2 C s 12 -9.160082 1 C py 31 -9.160082 2 C py 6 1.153500 1 C s 25 -1.153500 2 C s 48 -0.413413 3 F s 67 -0.413413 4 F s 86 0.413413 5 F s 105 0.413413 6 F s - + Vector 35 Occ=0.000000D+00 E= 1.820948D-01 Symmetry=ag - MO Center= 3.3D-15, -7.4D-15, -1.5D-18, r^2= 5.7D+00 + MO Center= -3.4D-16, 8.5D-15, 9.9D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.182753 1 C s 25 1.182753 2 C s @@ -2137,9 +3314,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 44 -0.567657 3 F s 63 -0.567657 4 F s 82 -0.567657 5 F s 101 -0.567657 6 F s 48 0.533446 3 F s 67 0.533446 4 F s - + Vector 36 Occ=0.000000D+00 E= 1.827135D-01 Symmetry=b2u - MO Center= -1.2D-14, -3.3D-13, -9.6D-18, r^2= 9.4D+00 + MO Center= 3.7D-14, -5.4D-14, -3.0D-17, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 39.835413 1 C s 29 -39.835413 2 C s @@ -2147,9 +3324,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 48 -1.192791 3 F s 67 -1.192791 4 F s 86 1.192791 5 F s 105 1.192791 6 F s 6 -1.001431 1 C s 25 1.001431 2 C s - + Vector 37 Occ=0.000000D+00 E= 2.004035D-01 Symmetry=ag - MO Center= -3.5D-15, 1.6D-14, -1.5D-17, r^2= 7.5D+00 + MO Center= 1.4D-14, -5.7D-14, 3.2D-17, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.618870 3 F px 68 -0.618870 4 F px @@ -2157,18 +3334,19 @@ File balance: exchanges= 1 moved= 1 time= 0.0 6 0.505003 1 C s 25 0.505003 2 C s 48 -0.250025 3 F s 67 -0.250025 4 F s 86 -0.250025 5 F s 105 -0.250025 6 F s - + Vector 38 Occ=0.000000D+00 E= 2.048730D-01 Symmetry=b2g - MO Center= 6.4D-15, 1.7D-15, -1.4D-15, r^2= 7.4D+00 + MO Center= -6.1D-15, -3.9D-15, 2.2D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.677983 3 F pz 70 -0.677983 4 F pz 89 -0.677983 5 F pz 108 0.677983 6 F pz 47 -0.201809 3 F pz 66 0.201809 4 F pz 85 0.201809 5 F pz 104 -0.201809 6 F pz - + 43 -0.123336 3 F pz 62 0.123336 4 F pz + Vector 39 Occ=0.000000D+00 E= 2.425024D-01 Symmetry=b2u - MO Center= -2.4D-16, -4.2D-15, 1.4D-16, r^2= 9.7D+00 + MO Center= -4.0D-15, 7.8D-15, -5.3D-17, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.325909 1 C py 27 1.325909 2 C py @@ -2176,9 +3354,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 87 0.987041 5 F px 106 -0.987041 6 F px 48 -0.767011 3 F s 67 -0.767011 4 F s 86 0.767011 5 F s 105 0.767011 6 F s - + Vector 40 Occ=0.000000D+00 E= 2.456674D-01 Symmetry=b3u - MO Center= -1.1D-15, -2.0D-15, -2.1D-18, r^2= 9.0D+00 + MO Center= 2.8D-14, -8.8D-15, -1.0D-15, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.842963 3 F py 69 -0.842963 4 F py @@ -2186,18 +3364,19 @@ File balance: exchanges= 1 moved= 1 time= 0.0 48 -0.737017 3 F s 67 0.737017 4 F s 86 0.737017 5 F s 105 -0.737017 6 F s 7 0.646905 1 C px 26 0.646905 2 C px - + Vector 41 Occ=0.000000D+00 E= 2.858911D-01 Symmetry=au - MO Center= 4.8D-15, -2.0D-15, -4.9D-15, r^2= 8.7D+00 + MO Center= -1.5D-16, 3.2D-15, 2.1D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.880095 3 F pz 70 -0.880095 4 F pz 89 0.880095 5 F pz 108 -0.880095 6 F pz 47 -0.221475 3 F pz 66 0.221475 4 F pz 85 -0.221475 5 F pz 104 0.221475 6 F pz - + 43 -0.111621 3 F pz 62 0.111621 4 F pz + Vector 42 Occ=0.000000D+00 E= 2.891503D-01 Symmetry=ag - MO Center= -3.0D-13, -1.6D-12, -2.1D-14, r^2= 7.3D+00 + MO Center= 1.3D-13, -1.3D-12, -3.5D-14, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -2.160950 3 F s 67 -2.160950 4 F s @@ -2205,9 +3384,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 6 2.145971 1 C s 25 2.145971 2 C s 10 1.460928 1 C s 29 1.460928 2 C s 8 0.637972 1 C py 27 -0.637972 2 C py - + Vector 43 Occ=0.000000D+00 E= 2.933738D-01 Symmetry=b1u - MO Center= -7.0D-15, 1.1D-14, 2.1D-14, r^2= 9.4D+00 + MO Center= 4.0D-15, 1.8D-15, 3.5D-14, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.970305 3 F pz 70 0.970305 4 F pz @@ -2215,9 +3394,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 13 -0.808367 1 C pz 32 -0.808367 2 C pz 9 -0.254979 1 C pz 28 -0.254979 2 C pz 47 -0.210123 3 F pz 66 -0.210123 4 F pz - + Vector 44 Occ=0.000000D+00 E= 3.090775D-01 Symmetry=b3u - MO Center= 1.4D-13, 8.4D-16, 1.2D-15, r^2= 1.0D+01 + MO Center= -9.6D-14, -1.9D-14, -1.8D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.490427 3 F px 68 1.490427 4 F px @@ -2225,9 +3404,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 11 -1.148835 1 C px 30 -1.148835 2 C px 45 -0.190898 3 F px 64 -0.190898 4 F px 83 -0.190898 5 F px 102 -0.190898 6 F px - + Vector 45 Occ=0.000000D+00 E= 3.115026D-01 Symmetry=b2u - MO Center= -1.5D-13, 1.3D-12, -6.1D-17, r^2= 1.2D+01 + MO Center= 6.4D-16, 1.2D-12, -1.3D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.467778 1 C s 29 -11.467778 2 C s @@ -2235,9 +3414,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 48 1.157495 3 F s 67 1.157495 4 F s 86 -1.157495 5 F s 105 -1.157495 6 F s 50 0.894020 3 F py 69 0.894020 4 F py - + Vector 46 Occ=0.000000D+00 E= 3.234728D-01 Symmetry=b1g - MO Center= 2.2D-13, 7.1D-14, 3.5D-15, r^2= 1.1D+01 + MO Center= 1.3D-14, 4.2D-14, 1.9D-27, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 4.124195 1 C px 30 -4.124195 2 C px @@ -2245,9 +3424,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 87 1.200707 5 F px 106 1.200707 6 F px 50 -1.070943 3 F py 69 1.070943 4 F py 88 1.070943 5 F py 107 -1.070943 6 F py - + Vector 47 Occ=0.000000D+00 E= 3.402599D-01 Symmetry=ag - MO Center= 7.4D-15, 3.2D-13, -6.0D-16, r^2= 1.1D+01 + MO Center= -4.4D-15, 4.6D-13, 5.8D-17, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.545888 1 C py 31 -2.545888 2 C py @@ -2255,9 +3434,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 88 1.146115 5 F py 107 1.146115 6 F py 10 0.418379 1 C s 29 0.418379 2 C s 8 0.352458 1 C py 27 -0.352458 2 C py - + Vector 48 Occ=0.000000D+00 E= 3.444031D-01 Symmetry=b3g - MO Center= -5.6D-15, -9.0D-15, -1.4D-17, r^2= 1.1D+01 + MO Center= 5.5D-16, 3.0D-15, 2.1D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.968228 1 C pz 32 -2.968228 2 C pz @@ -2265,9 +3444,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 89 1.213644 5 F pz 108 1.213644 6 F pz 9 0.507591 1 C pz 28 -0.507591 2 C pz 47 0.212103 3 F pz 66 0.212103 4 F pz - + Vector 49 Occ=0.000000D+00 E= 3.538681D-01 Symmetry=b3u - MO Center= 1.5D-13, -5.2D-14, 9.6D-17, r^2= 8.6D+00 + MO Center= -7.2D-14, -3.1D-13, 7.8D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.867024 3 F s 67 -2.867024 4 F s @@ -2275,9 +3454,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 49 -0.885268 3 F px 68 -0.885268 4 F px 87 -0.885268 5 F px 106 -0.885268 6 F px 7 -0.802165 1 C px 26 -0.802165 2 C px - + Vector 50 Occ=0.000000D+00 E= 3.619127D-01 Symmetry=b1g - MO Center= 2.8D-14, 1.4D-13, 1.4D-16, r^2= 1.0D+01 + MO Center= -4.5D-14, 1.3D-13, -9.3D-18, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.247335 3 F px 68 1.247335 4 F px @@ -2285,9 +3464,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 50 -0.792437 3 F py 69 0.792437 4 F py 88 0.792437 5 F py 107 -0.792437 6 F py 11 -0.764278 1 C px 30 0.764278 2 C px - + Vector 51 Occ=0.000000D+00 E= 4.168147D-01 Symmetry=b1g - MO Center= 5.6D-14, -8.5D-14, 6.5D-16, r^2= 7.8D+00 + MO Center= -2.2D-12, 1.0D-13, 7.5D-17, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.000497 3 F s 67 -4.000497 4 F s @@ -2295,9 +3474,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 7 -2.041722 1 C px 26 2.041722 2 C px 49 -1.631219 3 F px 68 -1.631219 4 F px 87 1.631219 5 F px 106 1.631219 6 F px - + Vector 52 Occ=0.000000D+00 E= 4.436518D-01 Symmetry=b1g - MO Center= -7.1D-13, -6.4D-14, 2.0D-16, r^2= 4.9D+00 + MO Center= 1.7D-13, 4.5D-14, 1.0D-17, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.156535 1 C px 30 -2.156535 2 C px @@ -2305,36 +3484,627 @@ File balance: exchanges= 1 moved= 1 time= 0.0 86 -1.924692 5 F s 105 1.924692 6 F s 7 1.354873 1 C px 26 -1.354873 2 C px 3 0.625105 1 C px 22 -0.625105 2 C px - + Vector 53 Occ=0.000000D+00 E= 4.504991D-01 Symmetry=b2u - MO Center= 3.3D-13, 2.2D-13, -2.3D-17, r^2= 5.0D+00 + MO Center= 1.2D-12, -6.6D-14, -2.6D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.319975 1 C s 29 -26.319975 2 C s - 12 -6.872688 1 C py 31 -6.872688 2 C py + 10 26.319973 1 C s 29 -26.319973 2 C s + 12 -6.872687 1 C py 31 -6.872687 2 C py 6 4.206788 1 C s 25 -4.206788 2 C s 8 -2.168741 1 C py 27 -2.168741 2 C py 48 -1.600519 3 F s 67 -1.600519 4 F s - + Vector 54 Occ=0.000000D+00 E= 4.812938D-01 Symmetry=b2u - MO Center= 2.9D-13, 1.5D-13, -1.7D-16, r^2= 6.0D+00 + MO Center= 7.3D-13, -1.8D-13, 1.0D-16, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 33.026489 1 C s 29 -33.026489 2 C s - 12 -8.249361 1 C py 31 -8.249361 2 C py + 10 33.026493 1 C s 29 -33.026493 2 C s + 12 -8.249362 1 C py 31 -8.249362 2 C py 48 -2.880585 3 F s 67 -2.880585 4 F s 86 2.880585 5 F s 105 2.880585 6 F s 8 1.849957 1 C py 27 1.849957 2 C py - + Vector 55 Occ=0.000000D+00 E= 6.163478D-01 Symmetry=b1u - MO Center= 2.1D-16, -2.3D-16, 7.4D-16, r^2= 3.2D+00 + MO Center= -6.1D-17, -3.3D-16, 1.4D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.035178 1 C pz 28 1.035178 2 C pz 5 -0.733557 1 C pz 24 -0.733557 2 C pz 51 -0.254712 3 F pz 70 -0.254712 4 F pz 89 -0.254712 5 F pz 108 -0.254712 6 F pz - + 13 -0.118895 1 C pz 32 -0.118895 2 C pz + + Vector 56 Occ=0.000000D+00 E= 6.820261D-01 Symmetry=ag + MO Center= -1.6D-14, -9.9D-14, 9.1D-17, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.914501 1 C py 27 -1.914501 2 C py + 6 0.895601 1 C s 25 0.895601 2 C s + 12 0.526972 1 C py 31 -0.526972 2 C py + 4 -0.510993 1 C py 23 0.510993 2 C py + 44 -0.490495 3 F s 63 -0.490495 4 F s + + Vector 57 Occ=0.000000D+00 E= 7.538717D-01 Symmetry=b3g + MO Center= -1.8D-16, -4.9D-16, -4.7D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.137015 1 C pz 28 -2.137015 2 C pz + 5 -0.747745 1 C pz 24 0.747745 2 C pz + 51 -0.562559 3 F pz 70 -0.562559 4 F pz + 89 0.562559 5 F pz 108 0.562559 6 F pz + 13 0.443703 1 C pz 32 -0.443703 2 C pz + + Vector 58 Occ=0.000000D+00 E= 8.135769D-01 Symmetry=b3u + MO Center= 1.2D-14, 3.2D-14, -1.4D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.459345 1 C px 26 2.459345 2 C px + 48 -2.470094 3 F s 67 2.470094 4 F s + 86 2.470094 5 F s 105 -2.470094 6 F s + 49 0.910136 3 F px 68 0.910136 4 F px + 87 0.910136 5 F px 106 0.910136 6 F px + + Vector 59 Occ=0.000000D+00 E= 8.780431D-01 Symmetry=b2u + MO Center= 1.8D-14, 2.0D-13, -5.2D-19, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 6.496617 1 C py 27 6.496617 2 C py + 10 4.357084 1 C s 29 -4.357084 2 C s + 6 -3.149799 1 C s 25 3.149799 2 C s + 48 -2.430620 3 F s 67 -2.430620 4 F s + 86 2.430620 5 F s 105 2.430620 6 F s + + Vector 60 Occ=0.000000D+00 E= 9.774656D-01 Symmetry=ag + MO Center= -1.9D-15, -2.0D-13, -2.9D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.767470 1 C s 25 4.767470 2 C s + 8 1.512049 1 C py 27 -1.512049 2 C py + 2 -1.430049 1 C s 21 -1.430049 2 C s + 48 -1.386586 3 F s 67 -1.386586 4 F s + 86 -1.386586 5 F s 105 -1.386586 6 F s + + Vector 61 Occ=0.000000D+00 E= 1.050954D+00 Symmetry=b1g + MO Center= 1.3D-14, -1.3D-14, -3.7D-30, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 7.987198 1 C px 26 -7.987198 2 C px + 48 -4.905042 3 F s 67 4.905042 4 F s + 86 -4.905042 5 F s 105 4.905042 6 F s + 49 1.628133 3 F px 68 1.628133 4 F px + 87 -1.628133 5 F px 106 -1.628133 6 F px + + Vector 62 Occ=0.000000D+00 E= 1.177137D+00 Symmetry=b2u + MO Center= 2.6D-14, 1.1D-13, -3.3D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 8.918006 1 C s 25 -8.918006 2 C s + 10 4.621941 1 C s 29 -4.621941 2 C s + 8 -1.957841 1 C py 27 -1.957841 2 C py + 2 -1.700665 1 C s 21 1.700665 2 C s + 48 -1.512649 3 F s 67 -1.512649 4 F s + + Vector 63 Occ=0.000000D+00 E= 1.206303D+00 Symmetry=b1u + MO Center= -4.4D-16, 4.7D-16, -6.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.829625 1 C dyz 37 -0.829625 2 C dyz + 54 -0.308222 3 F dxz 73 0.308222 4 F dxz + 92 0.308222 5 F dxz 111 -0.308222 6 F dxz + 47 0.190021 3 F pz 66 0.190021 4 F pz + 85 0.190021 5 F pz 104 0.190021 6 F pz + + Vector 64 Occ=0.000000D+00 E= 1.244177D+00 Symmetry=b2g + MO Center= 6.5D-16, -3.0D-15, 3.7D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.740199 1 C dxz 35 0.740199 2 C dxz + 47 0.270346 3 F pz 66 -0.270346 4 F pz + 85 -0.270346 5 F pz 104 0.270346 6 F pz + 56 -0.259898 3 F dyz 75 0.259898 4 F dyz + 94 -0.259898 5 F dyz 113 0.259898 6 F dyz + + Vector 65 Occ=0.000000D+00 E= 1.322110D+00 Symmetry=au + MO Center= -4.7D-17, 2.9D-15, -7.9D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.536892 1 C dxz 35 -0.536892 2 C dxz + 47 0.434662 3 F pz 66 -0.434662 4 F pz + 85 0.434662 5 F pz 104 -0.434662 6 F pz + 43 -0.346274 3 F pz 62 0.346274 4 F pz + 81 -0.346274 5 F pz 100 0.346274 6 F pz + + Vector 66 Occ=0.000000D+00 E= 1.446014D+00 Symmetry=ag + MO Center= -8.5D-16, -4.5D-15, -1.4D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.862497 3 F px 64 -0.862497 4 F px + 83 -0.862497 5 F px 102 0.862497 6 F px + 8 0.817041 1 C py 27 -0.817041 2 C py + 6 0.415069 1 C s 25 0.415069 2 C s + 41 -0.401274 3 F px 60 0.401274 4 F px + + Vector 67 Occ=0.000000D+00 E= 1.495520D+00 Symmetry=b2g + MO Center= -1.4D-16, 1.0D-16, 2.4D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.671998 3 F pz 66 -0.671998 4 F pz + 85 -0.671998 5 F pz 104 0.671998 6 F pz + 43 -0.401399 3 F pz 62 0.401399 4 F pz + 81 0.401399 5 F pz 100 -0.401399 6 F pz + 16 -0.361418 1 C dxz 35 -0.361418 2 C dxz + + Vector 68 Occ=0.000000D+00 E= 1.555269D+00 Symmetry=b1g + MO Center= 4.9D-16, 2.0D-15, 2.5D-31, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.407682 1 C px 26 -1.407682 2 C px + 48 -0.942180 3 F s 67 0.942180 4 F s + 86 -0.942180 5 F s 105 0.942180 6 F s + 46 0.784594 3 F py 65 -0.784594 4 F py + 84 -0.784594 5 F py 103 0.784594 6 F py + + Vector 69 Occ=0.000000D+00 E= 1.557765D+00 Symmetry=b1u + MO Center= 1.9D-16, -1.4D-13, 1.0D-16, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.768030 3 F pz 66 0.768030 4 F pz + 85 0.768030 5 F pz 104 0.768030 6 F pz + 51 -0.521106 3 F pz 70 -0.521106 4 F pz + 89 -0.521106 5 F pz 108 -0.521106 6 F pz + 43 -0.434026 3 F pz 62 -0.434026 4 F pz + + Vector 70 Occ=0.000000D+00 E= 1.565695D+00 Symmetry=b2u + MO Center= 7.6D-16, -5.8D-15, 5.0D-19, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.023214 1 C s 29 -8.023214 2 C s + 12 -2.563564 1 C py 31 -2.563564 2 C py + 46 -0.773124 3 F py 65 -0.773124 4 F py + 84 -0.773124 5 F py 103 -0.773124 6 F py + 50 0.610911 3 F py 69 0.610911 4 F py + + Vector 71 Occ=0.000000D+00 E= 1.574478D+00 Symmetry=b3g + MO Center= 1.1D-13, 1.4D-13, 2.1D-16, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170651 1 C pz 32 -1.170651 2 C pz + 47 0.828109 3 F pz 66 0.828109 4 F pz + 85 -0.828109 5 F pz 104 -0.828109 6 F pz + 51 -0.638111 3 F pz 70 -0.638111 4 F pz + 89 0.638111 5 F pz 108 0.638111 6 F pz + + Vector 72 Occ=0.000000D+00 E= 1.575264D+00 Symmetry=b3u + MO Center= -1.8D-16, -2.1D-17, -2.4D-17, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.583150 3 F px 68 -0.583150 4 F px + 87 -0.583150 5 F px 106 -0.583150 6 F px + 45 0.560511 3 F px 64 0.560511 4 F px + 83 0.560511 5 F px 102 0.560511 6 F px + 46 -0.500083 3 F py 65 0.500083 4 F py + + Vector 73 Occ=0.000000D+00 E= 1.578132D+00 Symmetry=au + MO Center= -1.2D-13, -7.1D-17, -1.6D-17, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.616257 3 F pz 66 -0.616257 4 F pz + 85 0.616257 5 F pz 104 -0.616257 6 F pz + 16 -0.459285 1 C dxz 35 0.459285 2 C dxz + 51 -0.437277 3 F pz 70 0.437277 4 F pz + 89 -0.437277 5 F pz 108 0.437277 6 F pz + + Vector 74 Occ=0.000000D+00 E= 1.605091D+00 Symmetry=ag + MO Center= 1.6D-12, 3.8D-14, 8.7D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.742743 1 C py 12 -0.744204 1 C py + 27 -0.742743 2 C py 31 0.744204 2 C py + 46 -0.709523 3 F py 65 -0.709523 4 F py + 84 0.709523 5 F py 103 0.709523 6 F py + 6 0.575996 1 C s 25 0.575996 2 C s + + Vector 75 Occ=0.000000D+00 E= 1.607166D+00 Symmetry=b3u + MO Center= -1.6D-12, 1.8D-16, -3.8D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.423517 3 F s 67 -1.423517 4 F s + 86 -1.423517 5 F s 105 1.423517 6 F s + 7 -1.010724 1 C px 26 -1.010724 2 C px + 46 -0.679074 3 F py 65 0.679074 4 F py + 84 -0.679074 5 F py 103 0.679074 6 F py + + Vector 76 Occ=0.000000D+00 E= 1.648807D+00 Symmetry=ag + MO Center= 9.5D-17, 3.5D-15, 1.8D-16, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.812904 1 C py 31 -0.812904 2 C py + 8 0.695012 1 C py 27 -0.695012 2 C py + 46 0.509240 3 F py 50 -0.507775 3 F py + 65 0.509240 4 F py 69 -0.507775 4 F py + 84 -0.509240 5 F py 88 0.507775 5 F py + + Vector 77 Occ=0.000000D+00 E= 1.661717D+00 Symmetry=b1g + MO Center= -1.1D-14, -5.2D-15, 8.0D-30, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.608579 1 C px 26 -2.608579 2 C px + 48 -2.060187 3 F s 67 2.060187 4 F s + 86 -2.060187 5 F s 105 2.060187 6 F s + 11 1.836403 1 C px 30 -1.836403 2 C px + 45 0.920892 3 F px 64 0.920892 4 F px + + Vector 78 Occ=0.000000D+00 E= 1.662670D+00 Symmetry=b2u + MO Center= 1.5D-15, -6.0D-14, -1.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 15.916222 1 C s 29 -15.916222 2 C s + 12 -3.904077 1 C py 31 -3.904077 2 C py + 48 -2.421163 3 F s 67 -2.421163 4 F s + 86 2.421163 5 F s 105 2.421163 6 F s + 8 2.376982 1 C py 27 2.376982 2 C py + + Vector 79 Occ=0.000000D+00 E= 1.690219D+00 Symmetry=b3g + MO Center= 2.5D-17, 5.6D-16, -8.6D-18, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.542282 1 C dyz 37 0.542282 2 C dyz + 56 0.536928 3 F dyz 75 0.536928 4 F dyz + 94 0.536928 5 F dyz 113 0.536928 6 F dyz + 54 -0.529196 3 F dxz 73 0.529196 4 F dxz + 92 -0.529196 5 F dxz 111 0.529196 6 F dxz + + Vector 80 Occ=0.000000D+00 E= 1.708073D+00 Symmetry=ag + MO Center= 1.3D-14, 1.6D-13, 5.2D-17, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.604416 1 C s 25 2.604416 2 C s + 48 -1.561277 3 F s 67 -1.561277 4 F s + 86 -1.561277 5 F s 105 -1.561277 6 F s + 44 0.949992 3 F s 63 0.949992 4 F s + 82 0.949992 5 F s 101 0.949992 6 F s + + Vector 81 Occ=0.000000D+00 E= 1.760220D+00 Symmetry=b1g + MO Center= -4.9D-14, 3.2D-14, -4.3D-17, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.047591 1 C px 30 -1.047591 2 C px + 44 0.854901 3 F s 63 -0.854901 4 F s + 82 0.854901 5 F s 101 -0.854901 6 F s + 48 -0.506566 3 F s 67 0.506566 4 F s + 86 -0.506566 5 F s 105 0.506566 6 F s + + Vector 82 Occ=0.000000D+00 E= 1.775972D+00 Symmetry=b3u + MO Center= 1.0D-14, -3.2D-14, -3.6D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.486683 3 F s 67 -1.486683 4 F s + 86 -1.486683 5 F s 105 1.486683 6 F s + 7 -1.009640 1 C px 26 -1.009640 2 C px + 44 -0.724400 3 F s 63 0.724400 4 F s + 82 0.724400 5 F s 101 -0.724400 6 F s + + Vector 83 Occ=0.000000D+00 E= 1.790742D+00 Symmetry=b1u + MO Center= 1.1D-13, 2.0D-15, -1.4D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.822450 3 F dyz 75 0.822450 4 F dyz + 94 -0.822450 5 F dyz 113 -0.822450 6 F dyz + 54 -0.259713 3 F dxz 73 0.259713 4 F dxz + 92 0.259713 5 F dxz 111 -0.259713 6 F dxz + 18 -0.159754 1 C dyz 37 0.159754 2 C dyz + + Vector 84 Occ=0.000000D+00 E= 1.794583D+00 Symmetry=au + MO Center= 5.9D-16, 6.8D-17, 1.1D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.633076 3 F dxz 73 0.633076 4 F dxz + 92 -0.633076 5 F dxz 111 -0.633076 6 F dxz + 56 -0.595114 3 F dyz 75 0.595114 4 F dyz + 94 0.595114 5 F dyz 113 -0.595114 6 F dyz + 51 -0.029070 3 F pz 70 0.029070 4 F pz + + Vector 85 Occ=0.000000D+00 E= 1.805509D+00 Symmetry=b2g + MO Center= -1.1D-13, 4.1D-16, -1.5D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.652747 3 F dxz 73 0.652747 4 F dxz + 92 0.652747 5 F dxz 111 0.652747 6 F dxz + 56 -0.573656 3 F dyz 75 0.573656 4 F dyz + 94 -0.573656 5 F dyz 113 0.573656 6 F dyz + 51 -0.094283 3 F pz 70 0.094283 4 F pz + + Vector 86 Occ=0.000000D+00 E= 1.806589D+00 Symmetry=b2u + MO Center= 4.7D-14, -1.9D-13, -2.1D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.250684 1 C s 29 -3.250684 2 C s + 6 2.004562 1 C s 25 -2.004562 2 C s + 48 -1.141131 3 F s 67 -1.141131 4 F s + 86 1.141131 5 F s 105 1.141131 6 F s + 44 0.813473 3 F s 63 0.813473 4 F s + + Vector 87 Occ=0.000000D+00 E= 1.899505D+00 Symmetry=b3u + MO Center= -4.1D-14, -7.4D-15, -2.2D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.315412 3 F s 63 -1.315412 4 F s + 82 -1.315412 5 F s 101 1.315412 6 F s + 15 -0.905433 1 C dxy 34 0.905433 2 C dxy + 7 -0.657647 1 C px 26 -0.657647 2 C px + 40 -0.417501 3 F s 59 0.417501 4 F s + + Vector 88 Occ=0.000000D+00 E= 1.941740D+00 Symmetry=b1g + MO Center= 4.6D-14, -9.6D-13, 5.7D-18, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.868416 3 F s 67 -0.868416 4 F s + 86 0.868416 5 F s 105 -0.868416 6 F s + 7 -0.671124 1 C px 26 0.671124 2 C px + 53 0.614777 3 F dxy 72 0.614777 4 F dxy + 91 0.614777 5 F dxy 110 0.614777 6 F dxy + + Vector 89 Occ=0.000000D+00 E= 1.943409D+00 Symmetry=b3g + MO Center= 1.8D-16, -2.1D-15, 9.6D-19, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.741964 1 C pz 28 -0.741964 2 C pz + 56 0.704547 3 F dyz 75 0.704547 4 F dyz + 94 0.704547 5 F dyz 113 0.704547 6 F dyz + 18 -0.514523 1 C dyz 37 -0.514523 2 C dyz + 54 0.447765 3 F dxz 73 -0.447765 4 F dxz + + Vector 90 Occ=0.000000D+00 E= 1.947194D+00 Symmetry=b3u + MO Center= -6.5D-15, 9.8D-13, -1.1D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.099846 3 F s 63 -1.099846 4 F s + 82 -1.099846 5 F s 101 1.099846 6 F s + 48 -0.953447 3 F s 67 0.953447 4 F s + 86 0.953447 5 F s 105 -0.953447 6 F s + 53 -0.643587 3 F dxy 72 -0.643587 4 F dxy + + Vector 91 Occ=0.000000D+00 E= 1.968575D+00 Symmetry=b2u + MO Center= -8.0D-14, 4.3D-13, 3.6D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.894057 1 C s 29 -8.894057 2 C s + 8 3.511903 1 C py 27 3.511903 2 C py + 6 -3.265921 1 C s 25 3.265921 2 C s + 12 -2.033963 1 C py 31 -2.033963 2 C py + 48 -1.649043 3 F s 67 -1.649043 4 F s + + Vector 92 Occ=0.000000D+00 E= 1.990017D+00 Symmetry=ag + MO Center= 2.8D-14, -4.1D-13, -1.2D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.960409 3 F s 63 1.960409 4 F s + 82 1.960409 5 F s 101 1.960409 6 F s + 8 -1.169034 1 C py 27 1.169034 2 C py + 6 -0.797932 1 C s 25 -0.797932 2 C s + 40 -0.783388 3 F s 59 -0.783388 4 F s + + Vector 93 Occ=0.000000D+00 E= 2.091710D+00 Symmetry=ag + MO Center= 4.9D-15, 5.0D-12, 2.9D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 -1.336388 3 F s 63 -1.336388 4 F s + 82 -1.336388 5 F s 101 -1.336388 6 F s + 6 1.266602 1 C s 25 1.266602 2 C s + 2 -0.605366 1 C s 21 -0.605366 2 C s + 19 -0.526618 1 C dzz 38 -0.526618 2 C dzz + + Vector 94 Occ=0.000000D+00 E= 2.093263D+00 Symmetry=b2u + MO Center= 1.3D-14, -5.0D-12, -1.0D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 9.306815 1 C s 29 -9.306815 2 C s + 8 -3.445190 1 C py 27 -3.445190 2 C py + 12 -2.218729 1 C py 31 -2.218729 2 C py + 44 2.125213 3 F s 63 2.125213 4 F s + 82 -2.125213 5 F s 101 -2.125213 6 F s + + Vector 95 Occ=0.000000D+00 E= 2.176591D+00 Symmetry=b3u + MO Center= -3.6D-15, -3.6D-14, -1.1D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.169453 3 F s 63 -1.169453 4 F s + 82 -1.169453 5 F s 101 1.169453 6 F s + 7 -0.765072 1 C px 26 -0.765072 2 C px + 40 -0.539109 3 F s 59 0.539109 4 F s + 78 0.539109 5 F s 97 -0.539109 6 F s + + Vector 96 Occ=0.000000D+00 E= 2.246380D+00 Symmetry=b1u + MO Center= -6.2D-16, 5.7D-16, -1.9D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.805538 3 F dxz 73 -0.805538 4 F dxz + 92 -0.805538 5 F dxz 111 0.805538 6 F dxz + 18 0.771491 1 C dyz 37 -0.771491 2 C dyz + 56 0.344091 3 F dyz 75 0.344091 4 F dyz + 94 -0.344091 5 F dyz 113 -0.344091 6 F dyz + + Vector 97 Occ=0.000000D+00 E= 2.282737D+00 Symmetry=b1g + MO Center= 1.5D-14, 2.5D-14, 1.9D-31, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.589873 1 C px 26 -3.589873 2 C px + 44 -2.132760 3 F s 63 2.132760 4 F s + 82 -2.132760 5 F s 101 2.132760 6 F s + 40 0.630979 3 F s 59 -0.630979 4 F s + 78 0.630979 5 F s 97 -0.630979 6 F s + + Vector 98 Occ=0.000000D+00 E= 2.355813D+00 Symmetry=b2g + MO Center= 7.6D-16, 8.5D-16, 7.2D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.070075 1 C dxz 35 1.070075 2 C dxz + 54 0.587725 3 F dxz 56 0.588100 3 F dyz + 73 0.587725 4 F dxz 75 -0.588100 4 F dyz + 92 0.587725 5 F dxz 94 0.588100 5 F dyz + 111 0.587725 6 F dxz 113 -0.588100 6 F dyz + + Vector 99 Occ=0.000000D+00 E= 2.407221D+00 Symmetry=b2u + MO Center= -9.7D-15, -4.2D-14, 2.2D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.320974 1 C s 25 -6.320974 2 C s + 8 -4.036536 1 C py 27 -4.036536 2 C py + 10 1.964122 1 C s 29 -1.964122 2 C s + 19 -0.749402 1 C dzz 38 0.749402 2 C dzz + 12 -0.634196 1 C py 31 -0.634196 2 C py + + Vector 100 Occ=0.000000D+00 E= 2.649600D+00 Symmetry=au + MO Center= -2.6D-16, -1.2D-15, 4.7D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.316727 1 C dxz 35 -1.316727 2 C dxz + 54 0.562858 3 F dxz 73 0.562858 4 F dxz + 92 -0.562858 5 F dxz 111 -0.562858 6 F dxz + 56 0.533473 3 F dyz 75 -0.533473 4 F dyz + 94 -0.533473 5 F dyz 113 0.533473 6 F dyz + + Vector 101 Occ=0.000000D+00 E= 2.649644D+00 Symmetry=b3g + MO Center= -5.1D-17, -8.6D-16, -3.5D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.484967 1 C dyz 37 1.484967 2 C dyz + 54 0.650974 3 F dxz 73 -0.650974 4 F dxz + 92 0.650974 5 F dxz 111 -0.650974 6 F dxz + 47 -0.229166 3 F pz 66 -0.229166 4 F pz + 85 0.229166 5 F pz 104 0.229166 6 F pz + + Vector 102 Occ=0.000000D+00 E= 2.767216D+00 Symmetry=ag + MO Center= -3.8D-15, 1.1D-15, -1.5D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.643204 1 C s 25 1.643204 2 C s + 8 0.885829 1 C py 27 -0.885829 2 C py + 14 -0.614442 1 C dxx 33 -0.614442 2 C dxx + 44 -0.563538 3 F s 63 -0.563538 4 F s + 82 -0.563538 5 F s 101 -0.563538 6 F s + + Vector 103 Occ=0.000000D+00 E= 2.850699D+00 Symmetry=b1g + MO Center= 3.7D-16, -2.7D-15, -5.2D-31, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 4.009207 1 C px 26 -4.009207 2 C px + 44 -1.633487 3 F s 63 1.633487 4 F s + 82 -1.633487 5 F s 101 1.633487 6 F s + 48 -1.503234 3 F s 67 1.503234 4 F s + 86 -1.503234 5 F s 105 1.503234 6 F s + + Vector 104 Occ=0.000000D+00 E= 3.071202D+00 Symmetry=ag + MO Center= 2.3D-13, -7.1D-14, -1.0D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.172297 1 C s 25 2.172297 2 C s + 44 -1.706422 3 F s 63 -1.706422 4 F s + 82 -1.706422 5 F s 101 -1.706422 6 F s + 8 1.066911 1 C py 27 -1.066911 2 C py + 45 0.941736 3 F px 64 -0.941736 4 F px + + Vector 105 Occ=0.000000D+00 E= 3.125471D+00 Symmetry=b3u + MO Center= -2.3D-13, 1.4D-15, 1.4D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.391240 1 C px 26 1.391240 2 C px + 15 1.256333 1 C dxy 34 -1.256333 2 C dxy + 44 -1.194524 3 F s 63 1.194524 4 F s + 82 1.194524 5 F s 101 -1.194524 6 F s + 3 0.934276 1 C px 22 0.934276 2 C px + + Vector 106 Occ=0.000000D+00 E= 3.230394D+00 Symmetry=b2u + MO Center= -2.9D-16, -2.2D-16, -3.3D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.903077 1 C py 27 -1.903077 2 C py + 6 1.863401 1 C s 25 -1.863401 2 C s + 17 -0.962101 1 C dyy 36 0.962101 2 C dyy + 14 0.900459 1 C dxx 33 -0.900459 2 C dxx + 10 -0.703998 1 C s 29 0.703998 2 C s + + Vector 107 Occ=0.000000D+00 E= 3.259219D+00 Symmetry=b2u + MO Center= 4.6D-15, 7.7D-14, 2.1D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.163220 1 C s 25 -3.163220 2 C s + 8 1.634107 1 C py 27 1.634107 2 C py + 44 -1.588337 3 F s 63 -1.588337 4 F s + 82 1.588337 5 F s 101 1.588337 6 F s + 48 -1.123010 3 F s 67 -1.123010 4 F s + + Vector 108 Occ=0.000000D+00 E= 3.418276D+00 Symmetry=b1g + MO Center= 3.9D-15, 6.9D-15, 1.3D-30, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.276567 1 C px 26 -3.276567 2 C px + 15 2.119559 1 C dxy 34 2.119559 2 C dxy + 48 -1.574773 3 F s 67 1.574773 4 F s + 86 -1.574773 5 F s 105 1.574773 6 F s + 44 -1.246551 3 F s 63 1.246551 4 F s + + Vector 109 Occ=0.000000D+00 E= 4.273215D+00 Symmetry=ag + MO Center= -5.3D-16, 2.3D-15, -3.7D-19, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.853554 1 C s 21 1.853554 2 C s + 14 -1.542567 1 C dxx 33 -1.542567 2 C dxx + 6 1.391714 1 C s 25 1.391714 2 C s + 17 -1.340216 1 C dyy 36 -1.340216 2 C dyy + 19 -1.260924 1 C dzz 38 -1.260924 2 C dzz + + Vector 110 Occ=0.000000D+00 E= 4.679762D+00 Symmetry=b2u + MO Center= 4.3D-17, -4.4D-15, -2.8D-19, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.168827 1 C s 29 -3.168827 2 C s + 6 -1.802547 1 C s 17 1.800772 1 C dyy + 25 1.802547 2 C s 36 -1.800772 2 C dyy + 44 1.642459 3 F s 63 1.642459 4 F s + 82 -1.642459 5 F s 101 -1.642459 6 F s + + Vector 111 Occ=0.000000D+00 E= 5.038651D+00 Symmetry=ag + MO Center= -2.6D-15, -3.6D-15, -1.9D-17, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 6.445010 3 F s 63 6.445010 4 F s + 82 6.445010 5 F s 101 6.445010 6 F s + 57 -1.740671 3 F dzz 76 -1.740671 4 F dzz + 95 -1.740671 5 F dzz 114 -1.740671 6 F dzz + 55 -1.729690 3 F dyy 74 -1.729690 4 F dyy + + Vector 112 Occ=0.000000D+00 E= 5.445316D+00 Symmetry=b3u + MO Center= -5.7D-15, 1.8D-14, 4.3D-19, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 6.789593 3 F s 63 -6.789593 4 F s + 82 -6.789593 5 F s 101 6.789593 6 F s + 57 -1.932786 3 F dzz 76 1.932786 4 F dzz + 95 1.932786 5 F dzz 114 -1.932786 6 F dzz + 40 -1.855245 3 F s 59 1.855245 4 F s + + Vector 113 Occ=0.000000D+00 E= 5.720539D+00 Symmetry=b2u + MO Center= 1.6D-14, -4.7D-14, -4.0D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 15.083737 1 C s 29 -15.083737 2 C s + 44 7.045301 3 F s 63 7.045301 4 F s + 82 -7.045301 5 F s 101 -7.045301 6 F s + 12 -3.435220 1 C py 31 -3.435220 2 C py + 8 -2.701900 1 C py 27 -2.701900 2 C py + + Vector 114 Occ=0.000000D+00 E= 6.734652D+00 Symmetry=b1g + MO Center= -5.4D-14, 2.9D-14, -7.8D-31, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 9.672065 3 F s 63 -9.672065 4 F s + 82 9.672065 5 F s 101 -9.672065 6 F s + 7 -6.193049 1 C px 26 6.193049 2 C px + 40 -2.539473 3 F s 59 2.539473 4 F s + 78 -2.539473 5 F s 97 2.539473 6 F s + alpha - beta orbital overlaps ----------------------------- @@ -2403,7 +4173,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Expectation value of S2: -------------------------- = 0.0000 (Exact = 0.0000) - + center of mass -------------- @@ -2411,47 +4181,47 @@ File balance: exchanges= 1 moved= 1 time= 0.0 moments of inertia (a.u.) ------------------ - 559.302704119717 0.000000000000 0.000000000000 + 559.302704119716 0.000000000000 0.000000000000 0.000000000000 330.679600251149 0.000000000000 - 0.000000000000 0.000000000000 889.982304370866 - + 0.000000000000 0.000000000000 889.982304370865 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - + 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 2 2 0 0 -24.487963 -90.569430 -90.569430 156.650897 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -24.387670 -145.163250 -145.163250 265.938831 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 2 0 0 2 -21.950220 -10.975110 -10.975110 0.000000 + + + Parallel integral file used 69 records with 0 large values - Parallel integral file used 68 records with 0 large values - - - Task times cpu: 3.5s wall: 3.6s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + C2F4 C2H4 with displacement: 04.00 Angstroms - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -2464,7 +4234,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2476,13 +4246,13 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 164 number of shells: 76 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -2491,7 +4261,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2505,34 +4275,34 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Grid pruning is: on Number of quadrature shells: 572 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - + Schwarz screening/accCoul: 1.00D-08 + Fragment Molecular Orbital Initial Guess ---------------------------------------- - + title C2F4 C2H4 with displacement: 04.00 Angstroms basis ao basis scftype dft @@ -2553,10 +4323,10 @@ File balance: exchanges= 1 moved= 1 time= 0.0 nopen 24 nvirtual 90 - + Fragment Molecular Orbital Initial Guess ---------------------------------------- - + title C2F4 C2H4 with displacement: 04.00 Angstroms basis ao basis scftype dft @@ -2577,71 +4347,123 @@ File balance: exchanges= 1 moved= 1 time= 0.0 nopen 24 nvirtual 90 - Time after variat. SCF: 6.4 - Time prior to 1st pass: 6.4 + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 + Local filesystem for scratch_dir Integral file = ./cdft456.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 94999998 - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 709 Max. records in file = 590437 + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.215D+06 #integrals = 4.627D+07 #direct = 0.0% #cached =100.0% -File balance: exchanges= 1 moved= 192 time= 4.3 +File balance: exchanges= 4 moved= 47 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cdft456.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 46 Max. recs in file = 506625431 + Max. records in memory = 24 Max. recs in file = 3148748 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 5.90 5895540 - Stack Space remaining (MW): 13.11 13105388 + Heap Space remaining (MW): 0.00 10 + Stack Space remaining (MW): 26.21 26212588 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -549.6549124558 -9.20D+02 2.01D-02 2.87D+00 17.8 + d= 0,ls=0.0,diis 1 -549.6549124932 -9.20D+02 2.01D-02 2.87D+00 3.7 2.01D-02 2.87D+00 - d= 0,ls=0.0,diis 2 -552.6346676917 -2.98D+00 9.46D-03 4.50D+00 21.5 + d= 0,ls=0.0,diis 2 -552.6346677160 -2.98D+00 9.46D-03 4.50D+00 4.5 9.46D-03 4.50D+00 - d= 0,ls=0.0,diis 3 -554.0241355427 -1.39D+00 2.21D-03 3.24D-01 25.1 + d= 0,ls=0.0,diis 3 -554.0241355421 -1.39D+00 2.21D-03 3.24D-01 5.4 2.21D-03 3.24D-01 - d= 0,ls=0.0,diis 4 -554.1262459633 -1.02D-01 8.51D-04 1.26D-02 28.7 + d= 0,ls=0.0,diis 4 -554.1262459620 -1.02D-01 8.51D-04 1.26D-02 6.2 8.51D-04 1.26D-02 - d= 0,ls=0.0,diis 5 -554.1284110735 -2.17D-03 2.78D-04 5.90D-03 32.3 + d= 0,ls=0.0,diis 5 -554.1284110717 -2.17D-03 2.78D-04 5.90D-03 7.1 2.78D-04 5.90D-03 - d= 0,ls=0.0,diis 6 -554.1302120505 -1.80D-03 5.07D-05 8.77D-05 35.9 + d= 0,ls=0.0,diis 6 -554.1302120485 -1.80D-03 5.07D-05 8.77D-05 8.0 5.07D-05 8.77D-05 - d= 0,ls=0.0,diis 7 -554.1302397392 -2.77D-05 5.78D-06 4.55D-07 39.5 + d= 0,ls=0.0,diis 7 -554.1302397371 -2.77D-05 5.78D-06 4.55D-07 8.8 5.78D-06 4.55D-07 - d= 0,ls=0.0,diis 8 -554.1302399020 -1.63D-07 1.52D-06 6.19D-08 43.1 + d= 0,ls=0.0,diis 8 -554.1302398999 -1.63D-07 1.52D-06 6.19D-08 9.7 1.52D-06 6.19D-08 - Total DFT energy = -554.130239901998 - One electron energy = -1499.322125760470 - Coulomb energy = 639.754485637075 - Exchange-Corr. energy = -64.882915441048 + Total DFT energy = -554.130239899917 + One electron energy = -1499.322125476724 + Coulomb energy = 639.754485325223 + Exchange-Corr. energy = -64.882915410862 Nuclear repulsion energy = 370.320315662446 - Numeric. integr. density = 64.000051334670 - - Total iterative time = 36.7s + Numeric. integr. density = 64.000051330704 + Total iterative time = 7.9s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + + Vector 1 Occ=1.000000D+00 E=-2.477979D+01 + MO Center= 1.0D+00, 2.7D-01, -1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 0.782963 12 F s 127 0.607567 11 F s + 89 -0.044585 9 F s 108 -0.034078 10 F s + + Vector 2 Occ=1.000000D+00 E=-2.477979D+01 + MO Center= 1.0D+00, -2.7D-01, -1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.781302 11 F s 146 -0.606347 12 F s + 108 -0.068499 10 F s 89 0.051483 9 F s + + Vector 3 Occ=1.000000D+00 E=-2.477975D+01 + MO Center= 1.0D+00, -7.4D-01, 1.4D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.903924 10 F s 89 0.405093 9 F s + 127 0.063039 11 F s + + Vector 4 Occ=1.000000D+00 E=-2.477975D+01 + MO Center= 1.0D+00, 7.4D-01, 1.4D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.903676 9 F s 108 -0.403036 10 F s + 146 0.067071 12 F s 127 -0.042715 11 F s + + Vector 5 Occ=1.000000D+00 E=-1.038818D+01 + MO Center= 1.0D+00, 2.0D-10, -3.6D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.721221 8 C s 51 0.682579 7 C s + 71 0.035550 8 C s 52 0.033610 7 C s + + Vector 6 Occ=1.000000D+00 E=-1.038724D+01 + MO Center= 1.0D+00, -5.3D-10, 3.6D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.721533 7 C s 70 -0.682908 8 C s + 52 0.036231 7 C s 71 -0.034328 8 C s + + Vector 7 Occ=1.000000D+00 E=-1.019843D+01 + MO Center= -3.0D+00, -6.5D-10, -1.9D-02, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.711744 2 C s 1 0.691856 1 C s + 21 0.035370 2 C s 2 0.034367 1 C s + Vector 8 Occ=1.000000D+00 E=-1.019750D+01 MO Center= -3.0D+00, -6.9D-10, 1.9D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.712027 1 C s 20 -0.692149 2 C s - + 1 0.712028 1 C s 20 -0.692149 2 C s + 2 0.035921 1 C s 21 -0.034933 2 C s + Vector 9 Occ=1.000000D+00 E=-1.327828D+00 MO Center= 1.0D+00, -1.0D-05, -2.6D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2650,7 +4472,8 @@ File balance: exchanges= 1 moved= 192 time= 4.3 128 0.236623 11 F s 147 0.236628 12 F s 94 0.211865 9 F s 113 0.211876 10 F s 132 0.212312 11 F s 151 0.212317 12 F s - + 52 0.132058 7 C s 71 0.132276 8 C s + Vector 10 Occ=1.000000D+00 E=-1.313836D+00 MO Center= 1.0D+00, -1.2D-05, 2.6D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2660,7 +4483,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 60 0.231379 7 C s 79 -0.231354 8 C s 94 0.219662 9 F s 113 0.219675 10 F s 132 -0.219235 11 F s 151 -0.219242 12 F s - + Vector 11 Occ=1.000000D+00 E=-1.271450D+00 MO Center= 1.0D+00, 1.0D-05, -3.4D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2669,16 +4492,18 @@ File balance: exchanges= 1 moved= 192 time= 4.3 128 -0.259463 11 F s 147 0.259453 12 F s 94 0.224928 9 F s 113 -0.224915 10 F s 132 -0.225616 11 F s 151 0.225608 12 F s - + 54 0.113336 7 C py 73 0.113610 8 C py + Vector 12 Occ=1.000000D+00 E=-1.260931D+00 MO Center= 1.0D+00, 1.1D-05, 3.4D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.262946 9 F s 113 -0.262936 10 F s + 94 0.262946 9 F s 113 -0.262937 10 F s 132 0.262351 11 F s 151 -0.262347 12 F s 90 0.258539 9 F s 109 -0.258529 10 F s 128 0.257857 11 F s 147 -0.257852 12 F s - + 89 -0.116158 9 F s 108 0.116153 10 F s + Vector 13 Occ=1.000000D+00 E=-8.237073D-01 MO Center= 1.0D+00, -9.8D-07, -7.6D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2686,7 +4511,9 @@ File balance: exchanges= 1 moved= 192 time= 4.3 52 0.294962 7 C s 71 0.294992 8 C s 55 -0.208674 7 C pz 56 0.209657 7 C s 74 0.208667 8 C pz 75 0.209688 8 C s - + 51 -0.141495 7 C s 70 -0.141506 8 C s + 94 -0.122116 9 F s 113 -0.122117 10 F s + Vector 14 Occ=1.000000D+00 E=-7.713724D-01 MO Center= -3.0D+00, -6.9D-07, -3.5D-05, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2694,17 +4521,19 @@ File balance: exchanges= 1 moved= 192 time= 4.3 2 0.310959 1 C s 21 0.310976 2 C s 6 0.236804 1 C s 25 0.236820 2 C s 1 -0.160853 1 C s 20 -0.160859 2 C s - + 5 -0.103700 1 C pz 24 0.103694 2 C pz + 39 0.083790 3 H s 42 0.083790 4 H s + Vector 15 Occ=1.000000D+00 E=-6.798886D-01 - MO Center= 1.0D+00, -5.8D-06, -5.0D-04, r^2= 3.5D+00 + MO Center= 1.0D+00, -5.8D-06, -5.1D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.263003 7 C s 79 -0.263009 8 C s + 60 0.263002 7 C s 79 -0.263009 8 C s 92 0.233573 9 F py 111 -0.233575 10 F py 130 0.233697 11 F py 149 -0.233695 12 F py 52 -0.195410 7 C s 71 0.195401 8 C s 56 -0.171914 7 C s 75 0.171901 8 C s - + Vector 16 Occ=1.000000D+00 E=-6.359637D-01 MO Center= 1.0D+00, -2.6D-05, 5.2D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2712,7 +4541,9 @@ File balance: exchanges= 1 moved= 192 time= 4.3 55 0.288038 7 C pz 74 -0.287976 8 C pz 92 -0.257601 9 F py 111 0.257610 10 F py 130 0.257502 11 F py 149 -0.257495 12 F py - + 96 -0.137750 9 F py 115 0.137755 10 F py + 134 0.137694 11 F py 153 -0.137690 12 F py + Vector 17 Occ=1.000000D+00 E=-6.286844D-01 MO Center= 1.0D+00, 2.4D-05, -7.8D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2722,7 +4553,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 131 -0.212402 11 F pz 150 0.212403 12 F pz 92 -0.169406 9 F py 111 -0.169395 10 F py 130 -0.169518 11 F py 149 -0.169530 12 F py - + Vector 18 Occ=1.000000D+00 E=-5.904370D-01 MO Center= -3.0D+00, -1.1D-06, -1.1D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2730,7 +4561,9 @@ File balance: exchanges= 1 moved= 192 time= 4.3 6 0.250267 1 C s 25 -0.250258 2 C s 2 0.247557 1 C s 21 -0.247545 2 C s 5 0.172847 1 C pz 24 0.172875 2 C pz - + 39 0.146637 3 H s 42 0.146638 4 H s + 45 -0.146640 5 H s 48 -0.146639 6 H s + Vector 19 Occ=1.000000D+00 E=-5.855055D-01 MO Center= 1.0D+00, 4.5D-06, 7.6D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2740,7 +4573,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 130 0.216466 11 F py 149 0.216469 12 F py 93 -0.210666 9 F pz 112 0.210668 10 F pz 131 0.210537 11 F pz 150 -0.210537 12 F pz - + Vector 20 Occ=1.000000D+00 E=-5.726760D-01 MO Center= 1.0D+00, -5.3D-06, -6.7D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2750,7 +4583,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 53 0.245851 7 C px 72 0.245945 8 C px 95 0.156945 9 F px 114 0.156948 10 F px 133 0.157051 11 F px 152 0.157051 12 F px - + Vector 21 Occ=1.000000D+00 E=-5.297889D-01 MO Center= 1.0D+00, -1.2D-05, 6.6D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2760,7 +4593,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 95 0.189485 9 F px 114 0.189491 10 F px 133 -0.189402 11 F px 152 -0.189404 12 F px 53 0.153142 7 C px 72 -0.152996 8 C px - + Vector 22 Occ=1.000000D+00 E=-5.033956D-01 MO Center= 1.0D+00, -1.1D-05, -6.8D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2770,7 +4603,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 60 -0.255689 7 C s 79 0.255676 8 C s 97 0.188154 9 F pz 116 0.188158 10 F pz 135 0.188266 11 F pz 154 0.188267 12 F pz - + Vector 23 Occ=1.000000D+00 E=-4.813879D-01 MO Center= 6.3D-01, 3.7D-06, -4.9D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2779,13 +4612,18 @@ File balance: exchanges= 1 moved= 192 time= 4.3 129 -0.322415 11 F px 148 0.322409 12 F px 95 0.202642 9 F px 114 -0.202637 10 F px 133 -0.203454 11 F px 152 0.203450 12 F px - + 4 -0.100438 1 C py 23 -0.100451 2 C py + Vector 24 Occ=1.000000D+00 E=-4.787515D-01 - MO Center= -2.6D+00, 2.2D-07, -9.1D-04, r^2= 3.4D+00 + MO Center= -2.6D+00, 2.3D-07, -9.1D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.318129 1 C py 23 0.318157 2 C py - + 39 0.148989 3 H s 42 -0.148989 4 H s + 45 -0.149003 5 H s 48 0.149003 6 H s + 8 0.118146 1 C py 27 0.118151 2 C py + 129 -0.103496 11 F px 148 0.103494 12 F px + Vector 25 Occ=1.000000D+00 E=-4.750339D-01 MO Center= 1.0D+00, 1.2D-05, 5.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2794,8 +4632,9 @@ File balance: exchanges= 1 moved= 192 time= 4.3 129 0.341003 11 F px 148 -0.341004 12 F px 95 0.217487 9 F px 114 -0.217483 10 F px 133 0.216591 11 F px 152 -0.216591 12 F px - - Vector 26 Occ=1.000000D+00 E=-4.715586D-01 + 99 0.039078 9 F px 118 -0.039078 10 F px + + Vector 26 Occ=1.000000D+00 E=-4.715585D-01 MO Center= 1.0D+00, -6.6D-05, -1.6D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -2804,7 +4643,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 93 -0.201932 9 F pz 112 0.201955 10 F pz 131 -0.202283 11 F pz 150 0.202245 12 F pz 96 0.171697 9 F py 115 0.171697 10 F py - + Vector 27 Occ=1.000000D+00 E=-4.670377D-01 MO Center= 1.0D+00, 6.9D-05, 7.3D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2814,7 +4653,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 97 0.198010 9 F pz 116 0.198003 10 F pz 135 -0.197888 11 F pz 154 -0.197906 12 F pz 55 -0.191844 7 C pz 74 0.191869 8 C pz - + Vector 28 Occ=1.000000D+00 E=-4.517897D-01 MO Center= 1.0D+00, 1.2D-05, 1.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2824,13 +4663,17 @@ File balance: exchanges= 1 moved= 192 time= 4.3 92 0.249142 9 F py 111 0.249139 10 F py 130 -0.248802 11 F py 149 -0.248801 12 F py 97 -0.160650 9 F pz 116 0.160640 10 F pz - + Vector 29 Occ=1.000000D+00 E=-4.314065D-01 MO Center= -3.0D+00, 8.0D-07, 4.3D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.416412 1 C pz 24 -0.416410 2 C pz - + 9 0.136690 1 C pz 28 -0.136694 2 C pz + 39 0.126357 3 H s 42 0.126357 4 H s + 45 0.126349 5 H s 48 0.126350 6 H s + 40 0.097553 3 H s 43 0.097553 4 H s + Vector 30 Occ=1.000000D+00 E=-3.655114D-01 MO Center= -3.0D+00, 9.7D-07, 8.0D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2840,14 +4683,17 @@ File balance: exchanges= 1 moved= 192 time= 4.3 45 0.197783 5 H s 48 -0.197783 6 H s 40 0.173414 3 H s 43 -0.173414 4 H s 46 0.173408 5 H s 49 -0.173408 6 H s - + Vector 31 Occ=1.000000D+00 E=-2.855279D-01 MO Center= -2.5D+00, 1.3D-07, -2.5D-05, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.375726 1 C px 22 0.375742 2 C px 7 0.234197 1 C px 26 0.234209 2 C px - + 53 -0.125860 7 C px 72 -0.125875 8 C px + 57 -0.084107 7 C px 76 -0.084116 8 C px + 91 0.084460 9 F px 110 0.084460 10 F px + Vector 32 Occ=1.000000D+00 E=-2.724328D-01 MO Center= 5.3D-01, 9.4D-07, -3.9D-05, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2857,18 +4703,18 @@ File balance: exchanges= 1 moved= 192 time= 4.3 91 -0.211409 9 F px 110 -0.211409 10 F px 129 -0.211414 11 F px 148 -0.211415 12 F px 95 -0.150723 9 F px 114 -0.150723 10 F px - + Vector 33 Occ=0.000000D+00 E=-1.365856D-02 MO Center= -2.7D+00, 1.1D-07, -1.2D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.081088 7 C s 79 -1.080837 8 C s + 60 1.081088 7 C s 79 -1.080836 8 C s 11 -0.766609 1 C px 30 0.766597 2 C px - 10 -0.694122 1 C s 29 0.693814 2 C s + 10 -0.694122 1 C s 29 0.693813 2 C s 7 -0.430948 1 C px 26 0.430933 2 C px 63 -0.365233 7 C pz 82 -0.365332 8 C pz - - Vector 34 Occ=0.000000D+00 E=-9.486857D-03 + + Vector 34 Occ=0.000000D+00 E=-9.486858D-03 MO Center= -8.8D-01, -8.4D-06, -2.7D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -2877,27 +4723,27 @@ File balance: exchanges= 1 moved= 192 time= 4.3 47 -0.656498 5 H s 50 -0.656486 6 H s 60 -0.646381 7 C s 79 -0.646433 8 C s 98 0.272180 9 F s 117 0.272179 10 F s - + Vector 35 Occ=0.000000D+00 E= 1.178439D-02 - MO Center= -8.6D-01, -4.2D-06, 5.3D-04, r^2= 1.5D+01 + MO Center= -8.6D-01, -4.1D-06, 5.3D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.680939 7 C s 79 -2.680714 8 C s - 10 2.568612 1 C s 29 -2.567652 2 C s - 41 -1.103110 3 H s 44 -1.102940 4 H s + 60 2.680938 7 C s 79 -2.680712 8 C s + 10 2.568619 1 C s 29 -2.567659 2 C s + 41 -1.103111 3 H s 44 -1.102940 4 H s 47 1.102523 5 H s 50 1.102338 6 H s - 63 -1.013949 7 C pz 82 -1.014119 8 C pz - + 63 -1.013948 7 C pz 82 -1.014119 8 C pz + Vector 36 Occ=0.000000D+00 E= 1.191958D-02 MO Center= -8.7D-01, 3.7D-05, -1.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.270229 3 H s 44 -1.270317 4 H s - 47 -1.270381 5 H s 50 1.270555 6 H s - 12 -0.502597 1 C py 31 -0.502725 2 C py + 41 1.270229 3 H s 44 -1.270318 4 H s + 47 -1.270380 5 H s 50 1.270556 6 H s + 12 -0.502597 1 C py 31 -0.502726 2 C py 62 0.367021 7 C py 81 0.367133 8 C py 58 0.272890 7 C py 77 0.272920 8 C py - + Vector 37 Occ=0.000000D+00 E= 1.372005D-02 MO Center= -6.8D-01, -4.6D-05, -5.4D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2907,47 +4753,47 @@ File balance: exchanges= 1 moved= 192 time= 4.3 47 -0.785492 5 H s 50 -0.785411 6 H s 60 0.644245 7 C s 79 0.645372 8 C s 63 0.339198 7 C pz 82 -0.338837 8 C pz - - Vector 38 Occ=0.000000D+00 E= 1.465494D-02 + + Vector 38 Occ=0.000000D+00 E= 1.465495D-02 MO Center= -4.0D-01, 3.5D-07, 1.1D-04, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.875548 1 C s 29 -1.875374 2 C s - 60 1.438633 7 C s 79 -1.438645 8 C s - 41 -0.660805 3 H s 44 -0.660824 4 H s - 47 0.660705 5 H s 50 0.660722 6 H s + 10 1.875551 1 C s 29 -1.875377 2 C s + 60 1.438631 7 C s 79 -1.438643 8 C s + 41 -0.660804 3 H s 44 -0.660824 4 H s + 47 0.660705 5 H s 50 0.660721 6 H s 63 -0.504512 7 C pz 82 -0.504531 8 C pz - - Vector 39 Occ=0.000000D+00 E= 3.302176D-02 + + Vector 39 Occ=0.000000D+00 E= 3.302175D-02 MO Center= -1.1D+00, 1.7D-05, -9.7D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.482593 3 H s 44 -1.482602 4 H s - 47 -1.482757 5 H s 50 1.482784 6 H s + 47 -1.482756 5 H s 50 1.482784 6 H s 12 -0.508423 1 C py 31 -0.508511 2 C py 62 -0.448519 7 C py 81 -0.448610 8 C py 58 -0.343462 7 C py 77 -0.343500 8 C py - + Vector 40 Occ=0.000000D+00 E= 4.352992D-02 MO Center= 3.5D-01, -2.1D-06, 2.7D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 9.226187 7 C s 79 -9.226329 8 C s - 10 -4.925596 1 C s 29 4.925383 2 C s - 63 -3.123492 7 C pz 82 -3.123450 8 C pz - 41 0.862882 3 H s 44 0.862867 4 H s + 60 9.226193 7 C s 79 -9.226335 8 C s + 10 -4.925603 1 C s 29 4.925390 2 C s + 63 -3.123493 7 C pz 82 -3.123452 8 C pz + 41 0.862881 3 H s 44 0.862866 4 H s 47 -0.862781 5 H s 50 -0.862757 6 H s - + Vector 41 Occ=0.000000D+00 E= 5.242601D-02 MO Center= -2.5D+00, 3.2D-06, 1.4D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.797775 3 H s 44 -4.797773 4 H s 47 4.797653 5 H s 50 -4.797655 6 H s - 12 -3.477255 1 C py 31 3.477215 2 C py + 12 -3.477255 1 C py 31 3.477216 2 C py 62 0.755701 7 C py 81 -0.755693 8 C py 8 -0.251908 1 C py 27 0.251900 2 C py - + Vector 42 Occ=0.000000D+00 E= 7.002208D-02 MO Center= -8.6D-01, -1.7D-06, -1.0D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2957,7 +4803,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 10 0.482670 1 C s 29 0.481889 2 C s 61 -0.345980 7 C px 80 -0.346192 8 C px 41 -0.272867 3 H s 44 -0.272824 4 H s - + Vector 43 Occ=0.000000D+00 E= 7.944722D-02 MO Center= -2.2D+00, -6.0D-08, -1.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2967,87 +4813,87 @@ File balance: exchanges= 1 moved= 192 time= 4.3 60 0.482404 7 C s 79 0.479608 8 C s 41 -0.456456 3 H s 44 -0.456467 4 H s 47 -0.456545 5 H s 50 -0.456558 6 H s - + Vector 44 Occ=0.000000D+00 E= 9.153324D-02 - MO Center= -1.4D+00, -3.7D-07, -5.0D-04, r^2= 1.6D+01 + MO Center= -1.4D+00, -3.8D-07, -5.0D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.565867 1 C s 29 1.564535 2 C s - 79 1.082747 8 C s 60 1.070007 7 C s + 10 1.565866 1 C s 29 1.564536 2 C s + 79 1.082747 8 C s 60 1.070006 7 C s 41 -1.000912 3 H s 44 -1.000876 4 H s 47 -1.001107 5 H s 50 -1.001077 6 H s 61 -0.936962 7 C px 80 -0.937717 8 C px - + Vector 45 Occ=0.000000D+00 E= 9.346874D-02 - MO Center= 1.1D+00, -1.8D-07, -3.7D-04, r^2= 9.0D+00 + MO Center= 1.1D+00, -1.7D-07, -3.7D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.865512 7 C py 81 0.866778 8 C py 98 -0.539678 9 F s 117 0.539642 10 F s - 136 0.539946 11 F s 155 -0.539918 12 F s + 136 0.539946 11 F s 155 -0.539919 12 F s 54 -0.311364 7 C py 73 -0.311386 8 C py 94 0.306088 9 F s 113 -0.306101 10 F s - + Vector 46 Occ=0.000000D+00 E= 9.585173D-02 - MO Center= 5.1D-01, 4.2D-07, 3.8D-04, r^2= 2.0D+01 + MO Center= 5.1D-01, 4.3D-07, 3.8D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 3.540905 7 C py 81 -3.540568 8 C py + 62 3.540905 7 C py 81 -3.540567 8 C py 41 -1.889765 3 H s 44 1.889795 4 H s 47 -1.889697 5 H s 50 1.889728 6 H s - 98 -0.842835 9 F s 117 0.842836 10 F s + 98 -0.842835 9 F s 117 0.842835 10 F s 136 -0.842620 11 F s 155 0.842613 12 F s - + Vector 47 Occ=0.000000D+00 E= 9.999843D-02 MO Center= -8.6D-01, -7.3D-07, -7.4D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 1.729213 7 C pz 82 -1.734460 8 C pz + 63 1.729212 7 C pz 82 -1.734460 8 C pz 13 -1.104513 1 C pz 32 1.104592 2 C pz 10 -0.738008 1 C s 29 -0.737866 2 C s - 60 0.732737 7 C s 79 0.713074 8 C s + 60 0.732739 7 C s 79 0.713072 8 C s 11 -0.423138 1 C px 30 -0.422832 2 C px - - Vector 48 Occ=0.000000D+00 E= 1.060399D-01 - MO Center= 6.6D-01, -1.6D-07, 1.0D-03, r^2= 1.3D+01 + + Vector 48 Occ=0.000000D+00 E= 1.060398D-01 + MO Center= 6.6D-01, -1.7D-07, 1.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 35.756816 7 C s 79 -35.756773 8 C s - 63 -9.531474 7 C pz 82 -9.530098 8 C pz - 10 2.762047 1 C s 29 -2.760837 2 C s - 13 -1.123412 1 C pz 32 -1.124207 2 C pz + 60 35.756831 7 C s 79 -35.756788 8 C s + 63 -9.531477 7 C pz 82 -9.530101 8 C pz + 10 2.762030 1 C s 29 -2.760820 2 C s + 13 -1.123406 1 C pz 32 -1.124201 2 C pz 56 1.113008 7 C s 75 -1.113126 8 C s - - Vector 49 Occ=0.000000D+00 E= 1.152132D-01 + + Vector 49 Occ=0.000000D+00 E= 1.152133D-01 MO Center= 2.4D-01, -4.5D-07, 2.6D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 13.142823 1 C s 29 -13.143215 2 C s - 13 -4.715709 1 C pz 32 -4.715513 2 C pz - 61 2.945977 7 C px 80 -2.945793 8 C px - 41 1.698157 3 H s 44 1.698151 4 H s - 47 -1.697935 5 H s 50 -1.697932 6 H s - + 10 13.142765 1 C s 29 -13.143157 2 C s + 13 -4.715687 1 C pz 32 -4.715491 2 C pz + 61 2.945978 7 C px 80 -2.945793 8 C px + 41 1.698150 3 H s 44 1.698144 4 H s + 47 -1.697928 5 H s 50 -1.697925 6 H s + Vector 50 Occ=0.000000D+00 E= 1.280629D-01 - MO Center= -2.4D+00, 4.8D-08, -4.8D-07, r^2= 1.8D+01 + MO Center= -2.4D+00, 4.8D-08, -5.9D-07, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.465615 1 C s 29 -26.465234 2 C s - 13 -10.524411 1 C pz 32 -10.524338 2 C pz - 60 -8.371204 7 C s 79 8.371101 8 C s - 41 3.461558 3 H s 44 3.461551 4 H s - 47 -3.461702 5 H s 50 -3.461692 6 H s - + 10 26.465630 1 C s 29 -26.465248 2 C s + 13 -10.524418 1 C pz 32 -10.524345 2 C pz + 60 -8.371185 7 C s 79 8.371083 8 C s + 41 3.461562 3 H s 44 3.461554 4 H s + 47 -3.461705 5 H s 50 -3.461695 6 H s + Vector 51 Occ=0.000000D+00 E= 1.387799D-01 MO Center= -1.7D+00, -1.9D-05, -1.4D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.844566 1 C s 29 3.853011 2 C s + 10 3.844564 1 C s 29 3.853012 2 C s 41 -1.450824 3 H s 44 -1.450868 4 H s 47 -1.450659 5 H s 50 -1.450601 6 H s 6 -0.892175 1 C s 25 -0.892295 2 C s 60 -0.728205 7 C s 79 -0.726270 8 C s - + Vector 52 Occ=0.000000D+00 E= 1.449601D-01 MO Center= -2.9D+00, 1.8D-05, -1.2D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3057,39 +4903,39 @@ File balance: exchanges= 1 moved= 192 time= 4.3 12 -2.496660 1 C py 31 -2.497292 2 C py 8 0.343084 1 C py 27 0.343104 2 C py 4 0.187772 1 C py 23 0.187792 2 C py - + Vector 53 Occ=0.000000D+00 E= 1.512523D-01 MO Center= -2.8D+00, -8.5D-07, 2.1D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 11.592194 1 C s 29 -11.591510 2 C s + 10 11.592218 1 C s 29 -11.591534 2 C s 11 3.297353 1 C px 30 -3.297220 2 C px - 61 2.789872 7 C px 80 -2.789702 8 C px - 13 -2.526300 1 C pz 32 -2.526366 2 C pz - 60 -2.446045 7 C s 79 2.445791 8 C s - - Vector 54 Occ=0.000000D+00 E= 1.668921D-01 - MO Center= -3.0D+00, -5.8D-06, 1.3D-04, r^2= 1.5D+01 + 61 2.789872 7 C px 80 -2.789701 8 C px + 13 -2.526308 1 C pz 32 -2.526373 2 C pz + 60 -2.446053 7 C s 79 2.445798 8 C s + + Vector 54 Occ=0.000000D+00 E= 1.668920D-01 + MO Center= -3.0D+00, -5.9D-06, 1.3D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 28.794969 1 C s 29 -28.794532 2 C s - 60 -13.288007 7 C s 79 13.287862 8 C s - 13 -6.469736 1 C pz 32 -6.469744 2 C pz - 63 3.732119 7 C pz 82 3.731959 8 C pz + 10 28.794971 1 C s 29 -28.794534 2 C s + 60 -13.288019 7 C s 79 13.287873 8 C s + 13 -6.469737 1 C pz 32 -6.469744 2 C pz + 63 3.732122 7 C pz 82 3.731962 8 C pz 41 -1.511647 3 H s 44 -1.511691 4 H s - + Vector 55 Occ=0.000000D+00 E= 1.813913D-01 MO Center= -3.0D+00, 6.6D-06, 6.8D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 9.547300 1 C py 31 -9.546972 2 C py - 41 -8.254071 3 H s 44 8.254062 4 H s - 47 -8.253694 5 H s 50 8.253701 6 H s + 12 9.547301 1 C py 31 -9.546973 2 C py + 41 -8.254072 3 H s 44 8.254062 4 H s + 47 -8.253695 5 H s 50 8.253701 6 H s 40 -0.247370 3 H s 43 0.247370 4 H s 46 -0.247184 5 H s 49 0.247184 6 H s - + Vector 56 Occ=0.000000D+00 E= 1.896281D-01 - MO Center= -2.5D+00, -9.1D-07, 1.1D-05, r^2= 6.9D+00 + MO Center= -2.5D+00, -9.8D-07, 1.1D-05, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.123755 3 H s 43 -1.123758 4 H s @@ -3097,37 +4943,37 @@ File balance: exchanges= 1 moved= 192 time= 4.3 12 -0.814674 1 C py 31 -0.816336 2 C py 8 -0.664209 1 C py 27 -0.664212 2 C py 41 0.608895 3 H s 44 -0.608894 4 H s - + Vector 57 Occ=0.000000D+00 E= 1.999215D-01 - MO Center= -6.8D-01, 6.6D-07, -6.4D-04, r^2= 9.5D+00 + MO Center= -6.8D-01, 7.3D-07, -6.4D-04, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.039152 7 C s 75 -1.039973 8 C s 6 0.981067 1 C s 25 0.981372 2 C s - 29 -0.793248 2 C s 10 -0.782630 1 C s + 29 -0.793249 2 C s 10 -0.782629 1 C s 40 -0.731648 3 H s 43 -0.731652 4 H s 46 -0.731859 5 H s 49 -0.731857 6 H s - + Vector 58 Occ=0.000000D+00 E= 2.086870D-01 - MO Center= 5.4D-01, 9.5D-07, -5.0D-03, r^2= 1.1D+01 + MO Center= 5.4D-01, 9.3D-07, -5.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 47.635459 7 C s 79 -47.640689 8 C s - 63 -11.503126 7 C pz 82 -11.504086 8 C pz - 10 -8.792129 1 C s 29 8.782206 2 C s - 13 2.297439 1 C pz 32 2.301762 2 C pz - 61 -1.815831 7 C px 80 1.817869 8 C px - + 63 -11.503126 7 C pz 82 -11.504085 8 C pz + 10 -8.792130 1 C s 29 8.782206 2 C s + 13 2.297439 1 C pz 32 2.301763 2 C pz + 61 -1.815831 7 C px 80 1.817870 8 C px + Vector 59 Occ=0.000000D+00 E= 2.099853D-01 MO Center= 4.3D-01, 5.2D-06, 5.4D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.220692 2 C s 10 1.156727 1 C s - 60 0.904235 7 C s 41 -0.733116 3 H s + 29 1.220693 2 C s 10 1.156726 1 C s + 60 0.904238 7 C s 41 -0.733116 3 H s 44 -0.733140 4 H s 47 -0.730341 5 H s - 50 -0.730353 6 H s 79 0.540996 8 C s + 50 -0.730353 6 H s 79 0.540994 8 C s 13 0.508105 1 C pz 100 0.499847 9 F py - + Vector 60 Occ=0.000000D+00 E= 2.255355D-01 MO Center= 3.5D-01, -6.7D-06, -1.1D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3137,17 +4983,17 @@ File balance: exchanges= 1 moved= 192 time= 4.3 12 0.606277 1 C py 31 0.606560 2 C py 41 -0.427414 3 H s 44 0.427412 4 H s 47 0.427612 5 H s 50 -0.427624 6 H s - + Vector 61 Occ=0.000000D+00 E= 2.486078D-01 - MO Center= 7.4D-02, -2.3D-07, 1.4D-04, r^2= 1.2D+01 + MO Center= 7.4D-02, -2.0D-07, 1.4D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.870067 1 C s 29 -10.869959 2 C s - 13 -3.434052 1 C pz 32 -3.433971 2 C pz - 60 1.195965 7 C s 79 -1.196032 8 C s + 10 10.870068 1 C s 29 -10.869959 2 C s + 13 -3.434052 1 C pz 32 -3.433972 2 C pz + 60 1.195963 7 C s 79 -1.196030 8 C s 59 -1.172450 7 C pz 78 -1.172456 8 C pz - 41 0.904517 3 H s 44 0.904434 4 H s - + 41 0.904518 3 H s 44 0.904435 4 H s + Vector 62 Occ=0.000000D+00 E= 2.565121D-01 MO Center= 6.5D-01, -3.6D-06, -5.5D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3157,47 +5003,47 @@ File balance: exchanges= 1 moved= 192 time= 4.3 12 -0.846884 1 C py 31 -0.846942 2 C py 101 -0.820433 9 F pz 120 0.820448 10 F pz 139 -0.820521 11 F pz 158 0.820531 12 F pz - + Vector 63 Occ=0.000000D+00 E= 2.791351D-01 MO Center= 1.1D+00, 3.1D-06, -5.3D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.949716 7 C s 75 1.949640 8 C s - 29 1.745826 2 C s 10 1.734945 1 C s + 29 1.745828 2 C s 10 1.734943 1 C s 61 0.943605 7 C px 80 0.944813 8 C px 98 -0.829333 9 F s 117 -0.829330 10 F s 136 -0.829435 11 F s 155 -0.829419 12 F s - - Vector 64 Occ=0.000000D+00 E= 2.962665D-01 + + Vector 64 Occ=0.000000D+00 E= 2.962664D-01 MO Center= -2.4D-01, -4.5D-05, 4.6D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -25.867587 7 C s 79 25.867473 8 C s - 10 24.749848 1 C s 29 -24.749194 2 C s - 63 6.640731 7 C pz 82 6.640777 8 C pz + 60 -25.867586 7 C s 79 25.867471 8 C s + 10 24.749848 1 C s 29 -24.749193 2 C s + 63 6.640731 7 C pz 82 6.640776 8 C pz 13 -5.800229 1 C pz 32 -5.800221 2 C pz 61 2.725058 7 C px 80 -2.724673 8 C px - + Vector 65 Occ=0.000000D+00 E= 2.975127D-01 - MO Center= 9.5D-01, 4.2D-05, 1.3D-04, r^2= 9.6D+00 + MO Center= 9.5D-01, 4.3D-05, 1.3D-04, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 1.068718 7 C py 81 -1.068708 8 C py + 62 1.068718 7 C py 81 -1.068709 8 C py 99 0.830871 9 F px 118 -0.830808 10 F px 137 0.830748 11 F px 156 -0.830806 12 F px 100 -0.436676 9 F py 119 -0.436634 10 F py 138 0.436598 11 F py 157 0.436657 12 F py - + Vector 66 Occ=0.000000D+00 E= 3.228043D-01 MO Center= 1.0D+00, -1.6D-06, -2.5D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 1.583863 9 F py 119 1.583874 10 F py + 100 1.583863 9 F py 119 1.583873 10 F py 138 1.584191 11 F py 157 1.584199 12 F py 62 -1.244522 7 C py 81 -1.245315 8 C py 12 0.302428 1 C py 31 0.302679 2 C py 41 -0.223298 3 H s 44 0.223311 4 H s - + Vector 67 Occ=0.000000D+00 E= 3.338529D-01 MO Center= 9.1D-02, 4.8D-06, -7.7D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3207,37 +5053,37 @@ File balance: exchanges= 1 moved= 192 time= 4.3 60 -0.764166 7 C s 79 -0.763119 8 C s 40 -0.750442 3 H s 43 -0.750502 4 H s 46 -0.750467 5 H s 49 -0.750529 6 H s - + Vector 68 Occ=0.000000D+00 E= 3.349146D-01 - MO Center= 8.5D-01, -1.8D-06, 2.1D-04, r^2= 1.2D+01 + MO Center= 8.5D-01, -2.2D-06, 2.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 4.333306 7 C py 81 -4.333087 8 C py 12 -1.453138 1 C py 31 1.453074 2 C py 100 -1.061241 9 F py 119 -1.061220 10 F py 138 1.061002 11 F py 157 1.060981 12 F py - 101 -1.016199 9 F pz 120 1.016282 10 F pz - + 101 -1.016198 9 F pz 120 1.016283 10 F pz + Vector 69 Occ=0.000000D+00 E= 3.515605D-01 MO Center= 6.9D-01, -2.4D-06, -1.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 2.129363 7 C pz 82 -2.126872 8 C pz - 79 1.349089 8 C s 60 1.330880 7 C s - 29 -1.143424 2 C s 10 -1.103997 1 C s + 63 2.129364 7 C pz 82 -2.126872 8 C pz + 79 1.349093 8 C s 60 1.330875 7 C s + 29 -1.143433 2 C s 10 -1.103987 1 C s 101 -0.929563 9 F pz 120 -0.929601 10 F pz - 139 0.930453 11 F pz 158 0.930501 12 F pz - + 139 0.930454 11 F pz 158 0.930502 12 F pz + Vector 70 Occ=0.000000D+00 E= 3.551661D-01 - MO Center= -1.1D+00, 2.0D-06, 1.9D-03, r^2= 1.4D+01 + MO Center= -1.1D+00, 2.2D-06, 1.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.945122 1 C s 29 -26.943519 2 C s - 60 -10.863848 7 C s 79 10.862018 8 C s - 13 -7.666087 1 C pz 32 -7.666315 2 C pz + 10 26.945130 1 C s 29 -26.943526 2 C s + 60 -10.863853 7 C s 79 10.862022 8 C s + 13 -7.666089 1 C pz 32 -7.666317 2 C pz 9 1.838633 1 C pz 28 1.838334 2 C pz 11 1.755694 1 C px 30 -1.755086 2 C px - + Vector 71 Occ=0.000000D+00 E= 3.600049D-01 MO Center= 1.0D+00, 5.1D-06, -6.9D-04, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3247,107 +5093,997 @@ File balance: exchanges= 1 moved= 192 time= 4.3 100 -0.836306 9 F py 119 -0.836310 10 F py 138 -0.837097 11 F py 157 -0.837097 12 F py 58 -0.824247 7 C py 77 -0.824440 8 C py - + Vector 72 Occ=0.000000D+00 E= 3.637085D-01 - MO Center= 9.5D-01, -2.7D-06, 6.4D-04, r^2= 1.0D+01 + MO Center= 9.5D-01, -2.6D-06, 6.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.241939 9 F py 119 1.241941 10 F py 138 -1.241301 11 F py 157 -1.241306 12 F py 62 -0.938111 7 C py 81 0.938427 8 C py - 12 0.797971 1 C py 31 -0.797789 2 C py + 12 0.797972 1 C py 31 -0.797789 2 C py 101 -0.783718 9 F pz 120 0.783730 10 F pz - + Vector 73 Occ=0.000000D+00 E= 3.926052D-01 MO Center= 8.9D-01, 1.4D-06, -5.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 5.251958 7 C s 79 -5.223714 8 C s - 61 4.185413 7 C px 80 -4.197875 8 C px - 63 -2.882517 7 C pz 82 -2.875251 8 C pz - 10 -2.621246 1 C s 29 2.604922 2 C s + 60 5.251954 7 C s 79 -5.223716 8 C s + 61 4.185414 7 C px 80 -4.197874 8 C px + 63 -2.882516 7 C pz 82 -2.875252 8 C pz + 10 -2.621241 1 C s 29 2.604921 2 C s 99 -1.107949 9 F px 118 -1.107948 10 F px - + Vector 74 Occ=0.000000D+00 E= 3.930198D-01 MO Center= -2.7D-01, 1.5D-06, 5.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 3.932654 8 C s 60 3.892324 7 C s - 98 -3.128729 9 F s 117 -3.128703 10 F s - 136 -3.126143 11 F s 155 -3.126120 12 F s - 29 -2.262289 2 C s 10 -2.243584 1 C s - 61 -1.746600 7 C px 80 -1.716519 8 C px - + 79 3.932651 8 C s 60 3.892328 7 C s + 98 -3.128728 9 F s 117 -3.128703 10 F s + 136 -3.126143 11 F s 155 -3.126121 12 F s + 29 -2.262289 2 C s 10 -2.243585 1 C s + 61 -1.746597 7 C px 80 -1.716522 8 C px + Vector 75 Occ=0.000000D+00 E= 4.103242D-01 - MO Center= -1.0D+00, -1.8D-06, 9.6D-05, r^2= 1.2D+01 + MO Center= -1.0D+00, -1.7D-06, 9.6D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.062265 1 C py 31 -5.062309 2 C py - 41 -3.242889 3 H s 44 3.242910 4 H s - 47 -3.242982 5 H s 50 3.242962 6 H s - 98 2.757757 9 F s 117 -2.757795 10 F s - 136 2.757484 11 F s 155 -2.757474 12 F s - + 12 5.062267 1 C py 31 -5.062311 2 C py + 41 -3.242891 3 H s 44 3.242911 4 H s + 47 -3.242984 5 H s 50 3.242964 6 H s + 98 2.757756 9 F s 117 -2.757793 10 F s + 136 2.757483 11 F s 155 -2.757473 12 F s + Vector 76 Occ=0.000000D+00 E= 4.171589D-01 - MO Center= -2.2D+00, 3.3D-06, 5.1D-05, r^2= 9.8D+00 + MO Center= -2.2D+00, 3.2D-06, 5.1D-05, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 16.401760 7 C s 79 -16.401582 8 C s - 10 -12.286186 1 C s 29 12.286062 2 C s - 6 -3.325060 1 C s 25 3.325029 2 C s - 63 -2.644568 7 C pz 82 -2.644605 8 C pz - 11 -2.204423 1 C px 30 2.204369 2 C px - + 60 16.401757 7 C s 79 -16.401578 8 C s + 10 -12.286177 1 C s 29 12.286052 2 C s + 6 -3.325060 1 C s 25 3.325030 2 C s + 63 -2.644567 7 C pz 82 -2.644604 8 C pz + 11 -2.204422 1 C px 30 2.204368 2 C px + Vector 77 Occ=0.000000D+00 E= 4.381706D-01 - MO Center= 1.3D-01, 3.2D-06, 2.3D-05, r^2= 8.9D+00 + MO Center= 1.3D-01, 3.3D-06, 2.3D-05, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 4.884785 1 C py 31 -4.884799 2 C py - 41 -3.398777 3 H s 44 3.398773 4 H s - 47 -3.398803 5 H s 50 3.398809 6 H s - 98 -1.900431 9 F s 117 1.900417 10 F s - 136 -1.900630 11 F s 155 1.900617 12 F s - + 12 4.884783 1 C py 31 -4.884798 2 C py + 41 -3.398776 3 H s 44 3.398772 4 H s + 47 -3.398802 5 H s 50 3.398808 6 H s + 98 -1.900433 9 F s 117 1.900419 10 F s + 136 -1.900632 11 F s 155 1.900618 12 F s + Vector 78 Occ=0.000000D+00 E= 4.583111D-01 - MO Center= 9.7D-01, -5.3D-06, 2.0D-05, r^2= 3.4D+00 + MO Center= 9.7D-01, -5.7D-06, 2.0D-05, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 22.392346 7 C s 79 -22.392176 8 C s - 63 -5.497662 7 C pz 82 -5.497624 8 C pz - 56 3.959170 7 C s 75 -3.959154 8 C s + 60 22.392355 7 C s 79 -22.392185 8 C s + 63 -5.497664 7 C pz 82 -5.497626 8 C pz + 56 3.959170 7 C s 75 -3.959155 8 C s 10 -3.157327 1 C s 29 3.157245 2 C s 59 -2.475973 7 C pz 78 -2.475996 8 C pz - + Vector 79 Occ=0.000000D+00 E= 4.605675D-01 - MO Center= -2.0D-01, 4.8D-06, 1.1D-04, r^2= 1.2D+01 + MO Center= -2.0D-01, 5.2D-06, 1.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.829121 1 C py 31 -5.829111 2 C py - 41 -4.371133 3 H s 44 4.371131 4 H s - 47 -4.371113 5 H s 50 4.371113 6 H s - 98 -3.046233 9 F s 117 3.046240 10 F s + 12 5.829119 1 C py 31 -5.829109 2 C py + 41 -4.371132 3 H s 44 4.371130 4 H s + 47 -4.371112 5 H s 50 4.371111 6 H s + 98 -3.046234 9 F s 117 3.046239 10 F s 136 -3.045915 11 F s 155 3.045950 12 F s - + Vector 80 Occ=0.000000D+00 E= 5.137861D-01 - MO Center= 6.6D-01, 1.9D-06, 2.9D-05, r^2= 8.7D+00 + MO Center= 6.6D-01, 1.8D-06, 2.9D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 52.093073 7 C s 79 -52.092979 8 C s - 63 -11.979324 7 C pz 82 -11.979341 8 C pz - 10 -6.415102 1 C s 29 6.415083 2 C s + 60 52.093061 7 C s 79 -52.092968 8 C s + 63 -11.979321 7 C pz 82 -11.979338 8 C pz + 10 -6.415098 1 C s 29 6.415079 2 C s 98 -4.179620 9 F s 117 -4.179621 10 F s - 136 4.179486 11 F s 155 4.179496 12 F s - - + 136 4.179486 11 F s 155 4.179495 12 F s + + Vector 81 Occ=0.000000D+00 E= 5.862321D-01 + MO Center= -3.0D+00, -2.4D-07, -7.5D-06, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.284691 1 C pz 28 -1.284713 2 C pz + 13 -1.058122 1 C pz 32 1.058080 2 C pz + 10 -0.609825 1 C s 29 -0.610107 2 C s + 5 -0.580257 1 C pz 24 0.580286 2 C pz + 6 0.378177 1 C s 25 0.378206 2 C s + + Vector 82 Occ=0.000000D+00 E= 6.263342D-01 + MO Center= 6.3D-01, -2.2D-07, -1.1D-04, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.984830 7 C px 76 0.985120 8 C px + 53 -0.693156 7 C px 72 -0.693242 8 C px + 60 0.527589 7 C s 79 0.527143 8 C s + 98 -0.453164 9 F s 117 -0.453173 10 F s + 136 -0.453149 11 F s 155 -0.453141 12 F s + + Vector 83 Occ=0.000000D+00 E= 6.879606D-01 + MO Center= 8.6D-01, -3.2D-07, -7.2D-05, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 1.946929 7 C pz 78 -1.947378 8 C pz + 56 1.060225 7 C s 75 1.060098 8 C s + 98 -0.661996 9 F s 117 -0.661993 10 F s + 136 -0.662276 11 F s 155 -0.662277 12 F s + 60 0.583695 7 C s 79 0.585436 8 C s + + Vector 84 Occ=0.000000D+00 E= 7.073313D-01 + MO Center= -1.5D+00, 3.8D-08, 3.3D-05, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.847926 7 C s 79 -5.847912 8 C s + 63 -1.376050 7 C pz 82 -1.376216 8 C pz + 57 1.205183 7 C px 76 -1.204990 8 C px + 7 -1.123248 1 C px 26 1.123358 2 C px + 11 0.702337 1 C px 30 -0.702383 2 C px + + Vector 85 Occ=0.000000D+00 E= 7.279669D-01 + MO Center= -2.4D+00, 3.0D-07, 8.3D-07, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.848106 1 C px 26 0.848004 2 C px + 10 0.779105 1 C s 29 0.779573 2 C s + 3 -0.691430 1 C px 22 -0.691362 2 C px + 98 0.679163 9 F s 117 0.679161 10 F s + 136 0.679172 11 F s 155 0.679180 12 F s + + Vector 86 Occ=0.000000D+00 E= 7.469321D-01 + MO Center= -3.0D+00, -3.8D-07, -4.0D-06, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.831185 3 H s 44 -1.831187 4 H s + 47 -1.831077 5 H s 50 1.831076 6 H s + 12 -1.519746 1 C py 31 -1.519568 2 C py + 8 1.100430 1 C py 27 1.100582 2 C py + 4 -0.668876 1 C py 23 -0.668892 2 C py + + Vector 87 Occ=0.000000D+00 E= 7.958314D-01 + MO Center= -4.0D-01, 1.2D-07, 1.1D-04, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 11.257949 7 C s 79 -11.257894 8 C s + 10 -2.675368 1 C s 29 2.675292 2 C s + 63 -2.591019 7 C pz 82 -2.590973 8 C pz + 57 -1.757806 7 C px 76 1.757706 8 C px + 59 1.131365 7 C pz 78 1.131327 8 C pz + + Vector 88 Occ=0.000000D+00 E= 8.209632D-01 + MO Center= 9.6D-01, -2.5D-07, -1.5D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.514547 9 F s 117 2.514546 10 F s + 136 2.514754 11 F s 155 -2.514751 12 F s + 58 2.479502 7 C py 77 2.479856 8 C py + 100 0.933972 9 F py 119 0.933970 10 F py + 138 0.934036 11 F py 157 0.934032 12 F py + + Vector 89 Occ=0.000000D+00 E= 8.310376D-01 + MO Center= -2.9D+00, -4.4D-08, -1.0D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.841605 1 C s 29 -3.841671 2 C s + 9 -2.192967 1 C pz 28 -2.192958 2 C pz + 41 -1.377545 3 H s 44 -1.377544 4 H s + 47 1.377575 5 H s 50 1.377574 6 H s + 60 -1.065984 7 C s 79 1.065965 8 C s + + Vector 90 Occ=0.000000D+00 E= 8.917944D-01 + MO Center= 7.9D-01, -1.2D-07, -2.3D-05, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 6.401721 7 C pz 78 6.401720 8 C pz + 56 -3.072027 7 C s 75 3.071690 8 C s + 10 2.399912 1 C s 29 -2.400056 2 C s + 98 -2.351061 9 F s 117 -2.351077 10 F s + 136 2.351121 11 F s 155 2.351131 12 F s + + Vector 91 Occ=0.000000D+00 E= 9.012184D-01 + MO Center= -3.0D+00, -1.3D-06, -8.1D-05, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.427537 3 H s 43 -1.427541 4 H s + 46 -1.427779 5 H s 49 1.427778 6 H s + 8 -0.921058 1 C py 27 -0.921388 2 C py + 39 -0.501535 3 H s 42 0.501537 4 H s + 45 0.501555 5 H s 48 -0.501555 6 H s + + Vector 92 Occ=0.000000D+00 E= 9.685009D-01 + MO Center= -2.1D+00, 9.3D-07, 3.4D-05, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.508676 1 C s 29 2.508271 2 C s + 56 2.425472 7 C s 75 2.425969 8 C s + 6 -2.264059 1 C s 25 -2.264238 2 C s + 2 1.215960 1 C s 21 1.215990 2 C s + 41 -0.903997 3 H s 44 -0.903987 4 H s + + Vector 93 Occ=0.000000D+00 E= 9.758118D-01 + MO Center= -3.0D+00, -9.3D-07, 7.7D-05, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 4.165508 1 C py 27 -4.165404 2 C py + 12 3.786203 1 C py 31 -3.786209 2 C py + 40 -2.735954 3 H s 43 2.735956 4 H s + 46 -2.735845 5 H s 49 2.735843 6 H s + 41 -2.203096 3 H s 44 2.203101 4 H s + + Vector 94 Occ=0.000000D+00 E= 1.035473D+00 + MO Center= -1.8D-01, 5.1D-07, -1.2D-05, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.855289 7 C s 75 3.856112 8 C s + 52 -1.211333 7 C s 59 1.211435 7 C pz + 71 -1.211454 8 C s 78 -1.210980 8 C pz + 10 -1.082472 1 C s 29 -1.082880 2 C s + 6 1.044062 1 C s 25 1.044202 2 C s + + Vector 95 Occ=0.000000D+00 E= 1.061721D+00 + MO Center= 9.7D-01, -5.8D-07, 1.9D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 8.076226 7 C py 77 -8.076122 8 C py + 98 -5.033510 9 F s 117 5.033500 10 F s + 136 -5.033430 11 F s 155 5.033419 12 F s + 100 1.697466 9 F py 119 1.697463 10 F py + 138 -1.697440 11 F py 157 -1.697436 12 F py + + Vector 96 Occ=0.000000D+00 E= 1.072556D+00 + MO Center= -2.5D+00, 9.7D-07, -2.3D-04, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.293564 1 C s 29 2.297843 2 C s + 40 -1.646441 3 H s 43 -1.646434 4 H s + 46 -1.646801 5 H s 49 -1.646799 6 H s + 56 1.479936 7 C s 75 1.480152 8 C s + 60 -1.413501 7 C s 79 -1.416164 8 C s + + Vector 97 Occ=0.000000D+00 E= 1.113360D+00 + MO Center= -2.9D+00, -6.2D-07, 2.2D-04, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 21.861609 1 C s 29 -21.861220 2 C s + 60 -14.695423 7 C s 79 14.695178 8 C s + 13 -4.617647 1 C pz 32 -4.617656 2 C pz + 63 3.018473 7 C pz 82 3.018408 8 C pz + 6 2.048888 1 C s 25 -2.048710 2 C s + + Vector 98 Occ=0.000000D+00 E= 1.174350D+00 + MO Center= -2.2D+00, -3.2D-08, 1.8D-05, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.633001 1 C s 29 -10.632901 2 C s + 6 -5.197349 1 C s 25 5.197299 2 C s + 56 3.720835 7 C s 75 -3.720670 8 C s + 60 3.398175 7 C s 79 -3.398195 8 C s + 13 -2.690345 1 C pz 32 -2.690353 2 C pz + + Vector 99 Occ=0.000000D+00 E= 1.193789D+00 + MO Center= 4.0D-01, 3.8D-07, 5.7D-05, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 8.156035 7 C s 75 -8.155644 8 C s + 60 -3.141865 7 C s 79 3.141837 8 C s + 6 2.661664 1 C s 25 -2.661612 2 C s + 59 -1.586900 7 C pz 78 -1.587032 8 C pz + 52 -1.564178 7 C s 71 1.564066 8 C s + + Vector 100 Occ=0.000000D+00 E= 1.214424D+00 + MO Center= 1.0D+00, -1.9D-06, -1.9D-05, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.834820 7 C dxz 85 -0.834855 8 C dxz + 103 -0.312126 9 F dxy 122 0.312129 10 F dxy + 141 0.312142 11 F dxy 160 -0.312142 12 F dxy + 56 0.218018 7 C s 99 -0.218744 9 F px + 118 -0.218747 10 F px 137 -0.218734 11 F px + + Vector 101 Occ=0.000000D+00 E= 1.250927D+00 + MO Center= 9.9D-01, 1.4D-06, -3.2D-04, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.744969 7 C dxy 84 0.745157 8 C dxy + 95 0.263261 9 F px 104 -0.262745 9 F dxz + 114 -0.263261 10 F px 123 0.262745 10 F dxz + 133 -0.263395 11 F px 142 -0.262835 11 F dxz + 152 0.263397 12 F px 161 0.262836 12 F dxz + + Vector 102 Occ=0.000000D+00 E= 1.263003D+00 + MO Center= -2.9D+00, 1.5D-06, 3.7D-05, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.510754 1 C py 31 -3.510747 2 C py + 41 -2.574786 3 H s 44 2.574785 4 H s + 47 -2.574792 5 H s 50 2.574793 6 H s + 8 -1.702064 1 C py 27 1.702072 2 C py + 39 0.710839 3 H s 42 -0.710838 4 H s + + Vector 103 Occ=0.000000D+00 E= 1.330528D+00 + MO Center= 9.1D-01, -8.5D-07, 2.8D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.545513 7 C dxy 84 -0.545279 8 C dxy + 95 0.418491 9 F px 114 -0.418493 10 F px + 133 0.418429 11 F px 152 -0.418428 12 F px + 8 -0.375995 1 C py 27 0.375991 2 C py + 91 -0.333123 9 F px 110 0.333123 10 F px + + Vector 104 Occ=0.000000D+00 E= 1.449628D+00 + MO Center= -3.0D+00, -4.2D-08, -6.8D-06, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.068968 1 C dxz 35 -1.068986 2 C dxz + 3 0.167184 1 C px 22 0.167179 2 C px + 10 -0.098751 1 C s 29 -0.098715 2 C s + 63 -0.099145 7 C pz 82 0.099130 8 C pz + 56 -0.095684 7 C s 75 -0.095670 8 C s + + Vector 105 Occ=0.000000D+00 E= 1.470339D+00 + MO Center= 9.0D-01, -3.1D-06, -8.5D-05, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.920897 1 C s 29 0.921025 2 C s + 96 -0.823392 9 F py 115 0.823391 10 F py + 134 0.823471 11 F py 153 -0.823465 12 F py + 59 -0.714267 7 C pz 78 0.714597 8 C pz + 60 -0.583664 7 C s 79 -0.584446 8 C s + + Vector 106 Occ=0.000000D+00 E= 1.501630D+00 + MO Center= 3.6D-01, -5.5D-06, -2.4D-04, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.622143 9 F px 114 -0.622146 10 F px + 133 -0.622257 11 F px 152 0.622252 12 F px + 15 0.460610 1 C dxy 34 0.460635 2 C dxy + 91 -0.370464 9 F px 110 0.370465 10 F px + 129 0.370520 11 F px 148 -0.370517 12 F px + + Vector 107 Occ=0.000000D+00 E= 1.532950D+00 + MO Center= -2.2D+00, -6.2D-07, -1.1D-04, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.043970 1 C dxy 34 1.044014 2 C dxy + 95 -0.265879 9 F px 114 0.265881 10 F px + 133 0.265946 11 F px 152 -0.265944 12 F px + 96 0.215552 9 F py 115 0.215549 10 F py + 134 0.215611 11 F py 153 0.215610 12 F py + + Vector 108 Occ=0.000000D+00 E= 1.558614D+00 + MO Center= 1.0D+00, -1.2D-05, -7.8D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.400758 7 C py 77 -1.401002 8 C py + 98 -0.937791 9 F s 117 0.937777 10 F s + 136 -0.938225 11 F s 155 0.938227 12 F s + 97 0.784882 9 F pz 116 -0.784890 10 F pz + 135 -0.785280 11 F pz 154 0.785271 12 F pz + + Vector 109 Occ=0.000000D+00 E= 1.583805D+00 + MO Center= 8.7D-01, -1.3D-05, 7.0D-04, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.618360 9 F pz 116 -0.618366 10 F pz + 135 0.617895 11 F pz 154 -0.617876 12 F pz + 100 0.565402 9 F py 119 0.565400 10 F py + 138 0.565041 11 F py 157 0.565043 12 F py + 98 -0.561981 9 F s 117 0.561972 10 F s + + Vector 110 Occ=0.000000D+00 E= 1.587885D+00 + MO Center= 1.1D+00, 1.3D-05, -1.8D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.759273 9 F px 114 0.759226 10 F px + 133 0.760470 11 F px 152 0.760434 12 F px + 99 -0.554097 9 F px 118 -0.554063 10 F px + 137 -0.555041 11 F px 156 -0.555013 12 F px + 29 -0.531055 2 C s 10 -0.522912 1 C s + + Vector 111 Occ=0.000000D+00 E= 1.590635D+00 + MO Center= 9.5D-01, -8.1D-07, -8.1D-05, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 3.962035 7 C s 79 -3.962347 8 C s + 10 3.379543 1 C s 29 -3.378811 2 C s + 63 -1.744760 7 C pz 82 -1.745525 8 C pz + 6 0.815372 1 C s 25 -0.815398 2 C s + 101 0.741560 9 F pz 120 0.741562 10 F pz + + Vector 112 Occ=0.000000D+00 E= 1.592356D+00 + MO Center= 9.2D-01, -2.6D-05, 3.1D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.631552 9 F px 114 -0.631623 10 F px + 133 0.631432 11 F px 152 -0.631459 12 F px + 12 -0.527697 1 C py 31 0.527680 2 C py + 99 -0.472329 9 F px 118 0.472384 10 F px + 137 -0.472276 11 F px 156 0.472291 12 F px + + Vector 113 Occ=0.000000D+00 E= 1.605034D+00 + MO Center= 1.1D+00, 3.4D-05, 1.2D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.784104 7 C s 79 -5.783859 8 C s + 10 -3.145797 1 C s 29 3.145288 2 C s + 63 -1.758323 7 C pz 82 -1.758308 8 C pz + 61 1.469912 7 C px 80 -1.469615 8 C px + 13 0.782927 1 C pz 32 0.782978 2 C pz + + Vector 114 Occ=0.000000D+00 E= 1.612420D+00 + MO Center= 9.8D-01, -3.1D-05, 4.8D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.754768 7 C pz 82 -0.753505 8 C pz + 97 0.679735 9 F pz 116 0.679749 10 F pz + 135 -0.679368 11 F pz 154 -0.679342 12 F pz + 59 -0.665797 7 C pz 78 0.666025 8 C pz + 101 -0.431300 9 F pz 120 -0.431296 10 F pz + + Vector 115 Occ=0.000000D+00 E= 1.619384D+00 + MO Center= 9.1D-01, 3.5D-05, -3.5D-04, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.342824 9 F s 117 -1.342776 10 F s + 136 -1.343366 11 F s 155 1.343315 12 F s + 58 -0.975674 7 C py 77 -0.976349 8 C py + 96 -0.733732 9 F py 115 -0.733717 10 F py + 134 -0.733965 11 F py 153 -0.733957 12 F py + + Vector 116 Occ=0.000000D+00 E= 1.657274D+00 + MO Center= 1.0D+00, 3.3D-06, -1.9D-05, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.889776 7 C pz 82 -0.890312 8 C pz + 59 0.698192 7 C pz 78 -0.697659 8 C pz + 101 -0.536500 9 F pz 120 -0.536502 10 F pz + 139 0.536497 11 F pz 158 0.536501 12 F pz + 97 0.523499 9 F pz 116 0.523480 10 F pz + + Vector 117 Occ=0.000000D+00 E= 1.673751D+00 + MO Center= 1.0D+00, -2.2D-05, 3.0D-04, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.670199 7 C py 77 -2.670034 8 C py + 98 -2.098085 9 F s 117 2.098130 10 F s + 136 -2.097920 11 F s 155 2.097865 12 F s + 62 1.941903 7 C py 81 -1.941771 8 C py + 96 0.920711 9 F py 115 0.920732 10 F py + + Vector 118 Occ=0.000000D+00 E= 1.687456D+00 + MO Center= 1.1D+00, 1.8D-05, 1.2D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 16.411227 7 C s 79 -16.411362 8 C s + 63 -3.772658 7 C pz 82 -3.772510 8 C pz + 59 2.448090 7 C pz 78 2.448332 8 C pz + 98 -2.293476 9 F s 117 -2.293452 10 F s + 136 2.293626 11 F s 155 2.293658 12 F s + + Vector 119 Occ=0.000000D+00 E= 1.705711D+00 + MO Center= 8.7D-01, 2.9D-06, -1.2D-04, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 9.890364 7 C s 79 -9.890407 8 C s + 10 -4.435888 1 C s 29 4.435865 2 C s + 63 -2.189423 7 C pz 82 -2.189400 8 C pz + 59 1.019226 7 C pz 78 1.019312 8 C pz + 98 -0.973713 9 F s 117 -0.973681 10 F s + + Vector 120 Occ=0.000000D+00 E= 1.767181D+00 + MO Center= 9.6D-01, -4.0D-06, -5.6D-04, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 1.251329 7 C py 81 -1.251199 8 C py + 94 0.843851 9 F s 113 -0.843854 10 F s + 132 0.843159 11 F s 151 -0.843157 12 F s + 98 -0.661810 9 F s 117 0.661835 10 F s + 136 -0.660268 11 F s 155 0.660280 12 F s + + Vector 121 Occ=0.000000D+00 E= 1.780258D+00 + MO Center= 9.9D-01, -1.9D-04, 6.8D-04, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.489160 9 F s 117 -1.487935 10 F s + 136 -1.488395 11 F s 155 1.489657 12 F s + 58 -1.010733 7 C py 77 -1.010520 8 C py + 94 -0.719925 9 F s 113 0.719696 10 F s + 132 0.720577 11 F s 151 -0.720809 12 F s + + Vector 122 Occ=0.000000D+00 E= 1.780628D+00 + MO Center= 9.4D-01, 1.8D-04, -3.6D-05, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.221982 7 C s 75 2.222506 8 C s + 98 -1.459027 9 F s 117 -1.460307 10 F s + 136 -1.460452 11 F s 155 -1.459191 12 F s + 60 1.038072 7 C s 79 1.038013 8 C s + 59 1.014776 7 C pz 78 -1.014690 8 C pz + + Vector 123 Occ=0.000000D+00 E= 1.798198D+00 + MO Center= 9.9D-01, 5.3D-06, -2.3D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.632970 9 F dxy 122 0.632973 10 F dxy + 141 -0.634052 11 F dxy 160 -0.634060 12 F dxy + 104 -0.593279 9 F dxz 123 0.593299 10 F dxz + 142 0.594221 11 F dxz 161 -0.594247 12 F dxz + 15 0.047359 1 C dxy 34 -0.047324 2 C dxy + + Vector 124 Occ=0.000000D+00 E= 1.806119D+00 + MO Center= 1.0D+00, -6.9D-05, -2.3D-05, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.701287 7 C s 75 1.701826 8 C s + 98 -1.101479 9 F s 117 -1.101482 10 F s + 136 -1.101835 11 F s 155 -1.101846 12 F s + 60 0.841381 7 C s 79 0.843277 8 C s + 59 0.828979 7 C pz 78 -0.829102 8 C pz + + Vector 125 Occ=0.000000D+00 E= 1.809854D+00 + MO Center= 1.0D+00, 7.1D-05, 2.3D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.653985 9 F dxy 122 0.653962 10 F dxy + 141 0.652917 11 F dxy 160 0.652933 12 F dxy + 104 -0.571947 9 F dxz 123 0.571878 10 F dxz + 142 -0.570898 11 F dxz 161 0.570963 12 F dxz + 99 -0.102988 9 F px 118 0.103011 10 F px + + Vector 126 Occ=0.000000D+00 E= 1.821824D+00 + MO Center= -2.9D+00, -3.6D-07, 3.6D-05, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.268169 1 C dxy 34 -1.268118 2 C dxy + 62 -0.363166 7 C py 81 0.363165 8 C py + 94 -0.114022 9 F s 113 0.114025 10 F s + 132 -0.114063 11 F s 151 0.114059 12 F s + 100 0.104015 9 F py 119 0.104013 10 F py + + Vector 127 Occ=0.000000D+00 E= 1.833413D+00 + MO Center= 9.7D-01, 3.7D-06, 2.3D-04, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 9.172248 7 C s 79 -9.171839 8 C s + 56 2.006682 7 C s 75 -2.005803 8 C s + 10 -1.944030 1 C s 29 1.943906 2 C s + 98 -1.684857 9 F s 117 -1.684867 10 F s + 136 1.684291 11 F s 155 1.684306 12 F s + + Vector 128 Occ=0.000000D+00 E= 1.889633D+00 + MO Center= -3.0D+00, -6.9D-09, -1.9D-05, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.772892 1 C s 25 0.772945 2 C s + 14 -0.687129 1 C dxx 33 -0.687148 2 C dxx + 10 -0.599820 1 C s 29 -0.599972 2 C s + 17 0.531213 1 C dyy 36 0.531228 2 C dyy + 39 -0.403513 3 H s 42 -0.403513 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.905770D+00 + MO Center= 1.0D+00, -2.2D-07, -5.9D-05, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.262469 9 F s 113 -1.262470 10 F s + 132 -1.262448 11 F s 151 1.262445 12 F s + 68 -0.910550 7 C dyz 87 0.910628 8 C dyz + 58 -0.654300 7 C py 77 -0.654556 8 C py + 90 -0.389480 9 F s 109 0.389481 10 F s + + Vector 130 Occ=0.000000D+00 E= 1.947268D+00 + MO Center= 9.9D-01, -2.5D-06, -4.3D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.962895 9 F s 117 -0.962880 10 F s + 136 0.966090 11 F s 155 -0.966113 12 F s + 58 -0.788318 7 C py 77 0.789204 8 C py + 106 0.612565 9 F dyz 125 0.612568 10 F dyz + 144 0.614618 11 F dyz 163 0.614614 12 F dyz + + Vector 131 Occ=0.000000D+00 E= 1.950533D+00 + MO Center= 9.8D-01, 1.0D-06, 5.6D-05, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.098694 7 C s 79 -1.098677 8 C s + 57 -0.767029 7 C px 76 0.767029 8 C px + 104 -0.696406 9 F dxz 123 -0.696405 10 F dxz + 142 -0.696351 11 F dxz 161 -0.696351 12 F dxz + 66 0.520461 7 C dxz 85 0.520406 8 C dxz + + Vector 132 Occ=0.000000D+00 E= 1.953891D+00 + MO Center= 1.0D+00, 7.5D-08, 4.3D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.144858 9 F s 113 -1.144860 10 F s + 132 -1.143420 11 F s 151 1.143420 12 F s + 98 -1.012967 9 F s 117 1.012975 10 F s + 136 1.009920 11 F s 155 -1.009927 12 F s + 106 -0.646055 9 F dyz 125 -0.646053 10 F dyz + + Vector 133 Occ=0.000000D+00 E= 1.985203D+00 + MO Center= 9.4D-01, 1.5D-06, -1.5D-04, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 10.578986 7 C s 79 -10.579172 8 C s + 59 4.213583 7 C pz 78 4.213308 8 C pz + 56 -3.344209 7 C s 75 3.344224 8 C s + 63 -2.265624 7 C pz 82 -2.265641 8 C pz + 98 -1.979255 9 F s 117 -1.979256 10 F s + + Vector 134 Occ=0.000000D+00 E= 2.019930D+00 + MO Center= 9.2D-01, 1.2D-06, 1.4D-04, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.352900 9 F s 113 1.352899 10 F s + 132 1.352832 11 F s 151 1.352836 12 F s + 98 -0.776883 9 F s 117 -0.776878 10 F s + 136 -0.776443 11 F s 155 -0.776443 12 F s + 59 -0.761279 7 C pz 78 0.762701 8 C pz + + Vector 135 Occ=0.000000D+00 E= 2.041102D+00 + MO Center= -3.0D+00, 1.2D-07, -9.6D-06, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.178204 1 C dyz 37 -1.178230 2 C dyz + 39 -0.574306 3 H s 42 0.574306 4 H s + 45 0.574313 5 H s 48 -0.574313 6 H s + 41 0.557171 3 H s 44 -0.557171 4 H s + 47 -0.557178 5 H s 50 0.557179 6 H s + + Vector 136 Occ=0.000000D+00 E= 2.123352D+00 + MO Center= -2.9D+00, 4.3D-08, -1.3D-05, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.617358 1 C dzz 38 -0.617373 2 C dzz + 9 0.564426 1 C pz 28 -0.564436 2 C pz + 17 0.539552 1 C dyy 36 0.539563 2 C dyy + 2 0.444725 1 C s 21 0.444712 2 C s + 5 -0.315241 1 C pz 24 0.315225 2 C pz + + Vector 137 Occ=0.000000D+00 E= 2.157775D+00 + MO Center= 9.4D-01, -1.0D-06, -3.8D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 23.018527 7 C s 79 -23.019161 8 C s + 63 -5.015816 7 C pz 82 -5.016018 8 C pz + 10 -4.159008 1 C s 29 4.159209 2 C s + 59 -2.337920 7 C pz 78 -2.337971 8 C pz + 94 2.339422 9 F s 113 2.339412 10 F s + + Vector 138 Occ=0.000000D+00 E= 2.182642D+00 + MO Center= 1.0D+00, -1.5D-05, -1.1D-05, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.189153 9 F s 113 -1.189221 10 F s + 132 -1.189333 11 F s 151 1.189319 12 F s + 58 -0.751205 7 C py 77 -0.751425 8 C py + 90 -0.548599 9 F s 109 0.548625 10 F s + 128 0.548663 11 F s 147 -0.548656 12 F s + + Vector 139 Occ=0.000000D+00 E= 2.196309D+00 + MO Center= 7.8D-01, 1.6D-05, 4.2D-04, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.901962 9 F s 113 1.901931 10 F s + 132 1.901024 11 F s 151 1.901050 12 F s + 60 1.699066 7 C s 79 1.690251 8 C s + 98 -1.526842 9 F s 117 -1.526837 10 F s + 136 -1.526232 11 F s 155 -1.526238 12 F s + + Vector 140 Occ=0.000000D+00 E= 2.255613D+00 + MO Center= 9.9D-01, -1.5D-06, -1.6D-05, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.794620 9 F dxy 122 -0.794621 10 F dxy + 141 -0.794637 11 F dxy 160 0.794636 12 F dxy + 66 0.766856 7 C dxz 85 -0.766946 8 C dxz + 104 0.332056 9 F dxz 123 0.332057 10 F dxz + 142 -0.332043 11 F dxz 161 -0.332041 12 F dxz + + Vector 141 Occ=0.000000D+00 E= 2.290688D+00 + MO Center= 1.0D+00, 1.8D-06, 5.8D-05, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.509930 7 C py 77 -3.509851 8 C py + 94 -2.129103 9 F s 113 2.129101 10 F s + 132 -2.128945 11 F s 151 2.128954 12 F s + 62 -0.636639 7 C py 81 0.636620 8 C py + 90 0.633694 9 F s 109 -0.633694 10 F s + + Vector 142 Occ=0.000000D+00 E= 2.313738D+00 + MO Center= -3.0D+00, 1.2D-07, 1.9D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.915282 1 C s 29 -4.915268 2 C s + 60 -1.414650 7 C s 79 1.414644 8 C s + 6 -1.399693 1 C s 25 1.399677 2 C s + 13 -0.910598 1 C pz 32 -0.910603 2 C pz + 14 0.706124 1 C dxx 33 -0.706108 2 C dxx + + Vector 143 Occ=0.000000D+00 E= 2.360121D+00 + MO Center= 1.0D+00, 1.7D-06, -7.2D-05, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.070341 7 C dxy 84 1.070441 8 C dxy + 103 0.587153 9 F dxy 104 0.588149 9 F dxz + 122 0.587150 10 F dxy 123 -0.588148 10 F dxz + 141 0.587191 11 F dxy 142 0.588188 11 F dxz + 160 0.587192 12 F dxy 161 -0.588189 12 F dxz + + Vector 144 Occ=0.000000D+00 E= 2.386280D+00 + MO Center= -2.5D+00, 1.2D-08, 1.2D-05, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.135083 7 C s 75 -2.135043 8 C s + 16 -1.470130 1 C dxz 35 -1.470118 2 C dxz + 59 -1.203389 7 C pz 78 -1.203395 8 C pz + 60 -0.919061 7 C s 79 0.919054 8 C s + 10 0.776995 1 C s 29 -0.776992 2 C s + + Vector 145 Occ=0.000000D+00 E= 2.418532D+00 + MO Center= 4.6D-01, 1.2D-07, 2.8D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 5.979144 7 C s 75 -5.979052 8 C s + 59 -3.930000 7 C pz 78 -3.930016 8 C pz + 60 2.886590 7 C s 79 -2.886605 8 C s + 63 -0.859489 7 C pz 82 -0.859500 8 C pz + 10 -0.815306 1 C s 29 0.815311 2 C s + + Vector 146 Occ=0.000000D+00 E= 2.654044D+00 + MO Center= 1.0D+00, -4.6D-05, 7.3D-05, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.316813 7 C dxy 84 -1.316729 8 C dxy + 103 0.562148 9 F dxy 122 0.562253 10 F dxy + 141 -0.562209 11 F dxy 160 -0.562105 12 F dxy + 104 0.533004 9 F dxz 123 -0.533020 10 F dxz + 142 -0.532978 11 F dxz 161 0.532963 12 F dxz + + Vector 147 Occ=0.000000D+00 E= 2.654898D+00 + MO Center= 9.9D-01, 4.6D-05, 4.7D-05, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.480793 7 C dxz 85 1.480747 8 C dxz + 60 -0.937109 7 C s 79 0.937113 8 C s + 10 0.744506 1 C s 29 -0.744501 2 C s + 103 0.651450 9 F dxy 122 -0.651360 10 F dxy + 141 0.651322 11 F dxy 160 -0.651413 12 F dxy + + Vector 148 Occ=0.000000D+00 E= 2.712437D+00 + MO Center= -3.0D+00, 3.8D-08, 1.2D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.683040 1 C dyz 37 1.683022 2 C dyz + 12 -1.160604 1 C py 31 1.160598 2 C py + 41 0.823942 3 H s 44 -0.823943 4 H s + 47 0.823936 5 H s 50 -0.823936 6 H s + 39 -0.495002 3 H s 42 0.495002 4 H s + + Vector 149 Occ=0.000000D+00 E= 2.744277D+00 + MO Center= -3.0D+00, 2.6D-08, 9.7D-06, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.688916 1 C s 25 -2.688913 2 C s + 60 -2.602884 7 C s 79 2.602884 8 C s + 9 -1.574428 1 C pz 28 -1.574422 2 C pz + 19 1.155426 1 C dzz 38 -1.155415 2 C dzz + 5 -0.787625 1 C pz 24 -0.787629 2 C pz + + Vector 150 Occ=0.000000D+00 E= 2.771944D+00 + MO Center= 1.0D+00, 3.1D-07, -3.9D-05, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.614207 7 C s 75 1.614169 8 C s + 59 0.870492 7 C pz 78 -0.870568 8 C pz + 67 -0.619242 7 C dyy 86 -0.619279 8 C dyy + 94 -0.557138 9 F s 113 -0.557143 10 F s + 132 -0.557147 11 F s 151 -0.557153 12 F s + + Vector 151 Occ=0.000000D+00 E= 2.855472D+00 + MO Center= 1.0D+00, -1.4D-07, -8.6D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.022237 7 C py 77 -4.022307 8 C py + 94 -1.633500 9 F s 113 1.633503 10 F s + 132 -1.633526 11 F s 151 1.633529 12 F s + 98 -1.511976 9 F s 117 1.511978 10 F s + 136 -1.512042 11 F s 155 1.512041 12 F s + + Vector 152 Occ=0.000000D+00 E= 3.098305D+00 + MO Center= 9.9D-01, -6.7D-06, -1.6D-04, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.142258 7 C s 75 2.142831 8 C s + 94 -1.672583 9 F s 113 -1.672586 10 F s + 132 -1.672816 11 F s 151 -1.672795 12 F s + 59 1.045494 7 C pz 78 -1.045651 8 C pz + 96 0.917149 9 F py 115 -0.917152 10 F py + + Vector 153 Occ=0.000000D+00 E= 3.129736D+00 + MO Center= 1.0D+00, 6.8D-06, -2.9D-05, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.394014 7 C py 77 1.394107 8 C py + 68 1.256969 7 C dyz 87 -1.257149 8 C dyz + 94 -1.194291 9 F s 113 1.194275 10 F s + 132 1.194312 11 F s 151 -1.194330 12 F s + 54 0.934321 7 C py 73 0.934340 8 C py + + Vector 154 Occ=0.000000D+00 E= 3.235134D+00 + MO Center= 1.0D+00, 1.1D-07, 4.5D-05, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.943437 7 C s 75 -1.943439 8 C s + 59 -1.874344 7 C pz 78 -1.874337 8 C pz + 69 -0.963282 7 C dzz 88 0.963254 8 C dzz + 67 0.904121 7 C dyy 86 -0.904080 8 C dyy + 106 -0.580882 9 F dyz 125 0.580884 10 F dyz + + Vector 155 Occ=0.000000D+00 E= 3.266477D+00 + MO Center= 1.0D+00, -3.1D-07, 1.6D-04, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.141982 7 C s 75 -3.141675 8 C s + 60 -2.586503 7 C s 79 2.586448 8 C s + 59 1.637520 7 C pz 78 1.637362 8 C pz + 94 -1.583076 9 F s 113 -1.583075 10 F s + 132 1.582833 11 F s 151 1.582830 12 F s + + Vector 156 Occ=0.000000D+00 E= 3.423695D+00 + MO Center= 1.0D+00, 7.0D-07, 6.1D-05, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.317062 7 C py 77 -3.316972 8 C py + 68 2.121018 7 C dyz 87 2.120925 8 C dyz + 98 -1.615817 9 F s 117 1.615816 10 F s + 136 -1.615758 11 F s 155 1.615760 12 F s + 94 -1.253559 9 F s 113 1.253560 10 F s + + Vector 157 Occ=0.000000D+00 E= 4.178114D+00 + MO Center= -2.9D+00, -4.0D-09, -1.1D-04, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.108648 1 C s 21 2.108948 2 C s + 17 -1.321760 1 C dyy 36 -1.321958 2 C dyy + 14 -1.300474 1 C dxx 33 -1.300670 2 C dxx + 19 -1.245452 1 C dzz 38 -1.245718 2 C dzz + 6 1.204730 1 C s 25 1.205078 2 C s + + Vector 158 Occ=0.000000D+00 E= 4.274504D+00 + MO Center= -3.0D+00, -1.5D-09, 1.1D-04, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.841480 7 C s 79 -2.841483 8 C s + 6 -2.241209 1 C s 25 2.241031 2 C s + 2 -1.959988 1 C s 21 1.959667 2 C s + 19 1.712833 1 C dzz 38 -1.712645 2 C dzz + 17 1.285819 1 C dyy 36 -1.285619 2 C dyy + + Vector 159 Occ=0.000000D+00 E= 4.312515D+00 + MO Center= 9.4D-01, -2.5D-09, -3.7D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.846112 7 C s 71 1.846190 8 C s + 67 -1.570556 7 C dyy 86 -1.570660 8 C dyy + 69 -1.370056 7 C dzz 88 -1.370177 8 C dzz + 56 1.331148 7 C s 75 1.331263 8 C s + 64 -1.269741 7 C dxx 83 -1.269793 8 C dxx + + Vector 160 Occ=0.000000D+00 E= 4.731616D+00 + MO Center= 9.8D-01, -3.8D-09, 3.8D-05, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 7.829241 7 C s 79 -7.829230 8 C s + 56 -2.057051 7 C s 75 2.056982 8 C s + 69 1.901490 7 C dzz 88 -1.901406 8 C dzz + 10 -1.714960 1 C s 29 1.714948 2 C s + 67 1.671976 7 C dyy 86 -1.671879 8 C dyy + + Vector 161 Occ=0.000000D+00 E= 5.471110D+00 + MO Center= 1.0D+00, -2.4D-06, -1.3D-05, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.825445 9 F s 113 -6.825463 10 F s + 132 -6.825585 11 F s 151 6.825566 12 F s + 102 -1.939257 9 F dxx 121 1.939261 10 F dxx + 140 1.939286 11 F dxx 159 -1.939282 12 F dxx + 90 -1.866249 9 F s 109 1.866254 10 F s + + Vector 162 Occ=0.000000D+00 E= 5.662939D+00 + MO Center= 8.3D-01, 2.4D-06, -4.9D-05, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.683767 9 F s 113 7.683749 10 F s + 132 7.684067 11 F s 151 7.684080 12 F s + 98 -2.773469 9 F s 117 -2.773465 10 F s + 136 -2.773585 11 F s 155 -2.773588 12 F s + 60 2.754916 7 C s 79 2.756196 8 C s + + Vector 163 Occ=0.000000D+00 E= 6.042499D+00 + MO Center= 9.5D-01, -4.3D-07, 5.2D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 31.217589 7 C s 79 -31.217483 8 C s + 94 7.798360 9 F s 113 7.798366 10 F s + 132 -7.798059 11 F s 151 -7.798055 12 F s + 63 -6.747226 7 C pz 82 -6.747206 8 C pz + 10 -5.058821 1 C s 29 5.058790 2 C s + + Vector 164 Occ=0.000000D+00 E= 6.793959D+00 + MO Center= 1.0D+00, 4.9D-07, 1.5D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 9.740394 9 F s 113 -9.740391 10 F s + 132 9.740313 11 F s 151 -9.740318 12 F s + 58 -6.157235 7 C py 77 6.157227 8 C py + 90 -2.559480 9 F s 109 2.559480 10 F s + 128 -2.559459 11 F s 147 2.559460 12 F s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + + Vector 1 Occ=1.000000D+00 E=-2.477979D+01 + MO Center= 1.0D+00, 2.7D-01, -1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 0.782963 12 F s 127 0.607567 11 F s + 89 -0.044585 9 F s 108 -0.034078 10 F s + + Vector 2 Occ=1.000000D+00 E=-2.477979D+01 + MO Center= 1.0D+00, -2.7D-01, -1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.781302 11 F s 146 -0.606347 12 F s + 108 -0.068499 10 F s 89 0.051483 9 F s + + Vector 3 Occ=1.000000D+00 E=-2.477975D+01 + MO Center= 1.0D+00, -7.4D-01, 1.4D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.903924 10 F s 89 0.405093 9 F s + 127 0.063039 11 F s + + Vector 4 Occ=1.000000D+00 E=-2.477975D+01 + MO Center= 1.0D+00, 7.4D-01, 1.4D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.903676 9 F s 108 -0.403036 10 F s + 146 0.067071 12 F s 127 -0.042715 11 F s + + Vector 5 Occ=1.000000D+00 E=-1.038818D+01 + MO Center= 1.0D+00, 2.0D-10, -3.6D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.721221 8 C s 51 0.682579 7 C s + 71 0.035550 8 C s 52 0.033610 7 C s + + Vector 6 Occ=1.000000D+00 E=-1.038724D+01 + MO Center= 1.0D+00, -5.3D-10, 3.6D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.721533 7 C s 70 -0.682908 8 C s + 52 0.036231 7 C s 71 -0.034328 8 C s + + Vector 7 Occ=1.000000D+00 E=-1.019843D+01 + MO Center= -3.0D+00, -6.5D-10, -1.9D-02, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.711744 2 C s 1 0.691856 1 C s + 21 0.035370 2 C s 2 0.034367 1 C s + Vector 8 Occ=1.000000D+00 E=-1.019750D+01 MO Center= -3.0D+00, -6.9D-10, 1.9D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.712027 1 C s 20 -0.692149 2 C s - + 1 0.712028 1 C s 20 -0.692149 2 C s + 2 0.035921 1 C s 21 -0.034933 2 C s + Vector 9 Occ=1.000000D+00 E=-1.327828D+00 MO Center= 1.0D+00, -1.0D-05, -2.6D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3356,7 +6092,8 @@ File balance: exchanges= 1 moved= 192 time= 4.3 128 0.236623 11 F s 147 0.236628 12 F s 94 0.211865 9 F s 113 0.211876 10 F s 132 0.212312 11 F s 151 0.212317 12 F s - + 52 0.132058 7 C s 71 0.132276 8 C s + Vector 10 Occ=1.000000D+00 E=-1.313836D+00 MO Center= 1.0D+00, -1.2D-05, 2.6D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3366,7 +6103,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 60 0.231379 7 C s 79 -0.231354 8 C s 94 0.219662 9 F s 113 0.219675 10 F s 132 -0.219235 11 F s 151 -0.219242 12 F s - + Vector 11 Occ=1.000000D+00 E=-1.271450D+00 MO Center= 1.0D+00, 1.0D-05, -3.4D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3375,16 +6112,18 @@ File balance: exchanges= 1 moved= 192 time= 4.3 128 -0.259463 11 F s 147 0.259453 12 F s 94 0.224928 9 F s 113 -0.224915 10 F s 132 -0.225616 11 F s 151 0.225608 12 F s - + 54 0.113336 7 C py 73 0.113610 8 C py + Vector 12 Occ=1.000000D+00 E=-1.260931D+00 MO Center= 1.0D+00, 1.1D-05, 3.4D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.262946 9 F s 113 -0.262936 10 F s + 94 0.262946 9 F s 113 -0.262937 10 F s 132 0.262351 11 F s 151 -0.262347 12 F s 90 0.258539 9 F s 109 -0.258529 10 F s 128 0.257857 11 F s 147 -0.257852 12 F s - + 89 -0.116158 9 F s 108 0.116153 10 F s + Vector 13 Occ=1.000000D+00 E=-8.237073D-01 MO Center= 1.0D+00, -9.8D-07, -7.6D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3392,7 +6131,9 @@ File balance: exchanges= 1 moved= 192 time= 4.3 52 0.294962 7 C s 71 0.294992 8 C s 55 -0.208674 7 C pz 56 0.209657 7 C s 74 0.208667 8 C pz 75 0.209688 8 C s - + 51 -0.141495 7 C s 70 -0.141506 8 C s + 94 -0.122116 9 F s 113 -0.122117 10 F s + Vector 14 Occ=1.000000D+00 E=-7.713724D-01 MO Center= -3.0D+00, -6.9D-07, -3.5D-05, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3400,17 +6141,19 @@ File balance: exchanges= 1 moved= 192 time= 4.3 2 0.310959 1 C s 21 0.310976 2 C s 6 0.236804 1 C s 25 0.236820 2 C s 1 -0.160853 1 C s 20 -0.160859 2 C s - + 5 -0.103700 1 C pz 24 0.103694 2 C pz + 39 0.083790 3 H s 42 0.083790 4 H s + Vector 15 Occ=1.000000D+00 E=-6.798886D-01 - MO Center= 1.0D+00, -5.8D-06, -5.0D-04, r^2= 3.5D+00 + MO Center= 1.0D+00, -5.8D-06, -5.1D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.263003 7 C s 79 -0.263009 8 C s + 60 0.263002 7 C s 79 -0.263009 8 C s 92 0.233573 9 F py 111 -0.233575 10 F py 130 0.233697 11 F py 149 -0.233695 12 F py 52 -0.195410 7 C s 71 0.195401 8 C s 56 -0.171914 7 C s 75 0.171901 8 C s - + Vector 16 Occ=1.000000D+00 E=-6.359637D-01 MO Center= 1.0D+00, -2.6D-05, 5.2D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3418,7 +6161,9 @@ File balance: exchanges= 1 moved= 192 time= 4.3 55 0.288038 7 C pz 74 -0.287976 8 C pz 92 -0.257601 9 F py 111 0.257610 10 F py 130 0.257502 11 F py 149 -0.257495 12 F py - + 96 -0.137750 9 F py 115 0.137755 10 F py + 134 0.137694 11 F py 153 -0.137690 12 F py + Vector 17 Occ=1.000000D+00 E=-6.286844D-01 MO Center= 1.0D+00, 2.4D-05, -7.8D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3428,7 +6173,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 131 -0.212402 11 F pz 150 0.212403 12 F pz 92 -0.169406 9 F py 111 -0.169395 10 F py 130 -0.169518 11 F py 149 -0.169530 12 F py - + Vector 18 Occ=1.000000D+00 E=-5.904370D-01 MO Center= -3.0D+00, -1.1D-06, -1.1D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3436,7 +6181,9 @@ File balance: exchanges= 1 moved= 192 time= 4.3 6 0.250267 1 C s 25 -0.250258 2 C s 2 0.247557 1 C s 21 -0.247545 2 C s 5 0.172847 1 C pz 24 0.172875 2 C pz - + 39 0.146637 3 H s 42 0.146638 4 H s + 45 -0.146640 5 H s 48 -0.146639 6 H s + Vector 19 Occ=1.000000D+00 E=-5.855055D-01 MO Center= 1.0D+00, 4.5D-06, 7.6D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3446,7 +6193,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 130 0.216466 11 F py 149 0.216469 12 F py 93 -0.210666 9 F pz 112 0.210668 10 F pz 131 0.210537 11 F pz 150 -0.210537 12 F pz - + Vector 20 Occ=1.000000D+00 E=-5.726760D-01 MO Center= 1.0D+00, -5.3D-06, -6.7D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3456,7 +6203,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 53 0.245851 7 C px 72 0.245945 8 C px 95 0.156945 9 F px 114 0.156948 10 F px 133 0.157051 11 F px 152 0.157051 12 F px - + Vector 21 Occ=1.000000D+00 E=-5.297889D-01 MO Center= 1.0D+00, -1.2D-05, 6.6D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3466,7 +6213,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 95 0.189485 9 F px 114 0.189491 10 F px 133 -0.189402 11 F px 152 -0.189404 12 F px 53 0.153142 7 C px 72 -0.152996 8 C px - + Vector 22 Occ=1.000000D+00 E=-5.033956D-01 MO Center= 1.0D+00, -1.1D-05, -6.8D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3476,7 +6223,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 60 -0.255689 7 C s 79 0.255676 8 C s 97 0.188154 9 F pz 116 0.188158 10 F pz 135 0.188266 11 F pz 154 0.188267 12 F pz - + Vector 23 Occ=1.000000D+00 E=-4.813879D-01 MO Center= 6.3D-01, 3.7D-06, -4.9D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3485,13 +6232,18 @@ File balance: exchanges= 1 moved= 192 time= 4.3 129 -0.322415 11 F px 148 0.322409 12 F px 95 0.202642 9 F px 114 -0.202637 10 F px 133 -0.203454 11 F px 152 0.203450 12 F px - + 4 -0.100438 1 C py 23 -0.100451 2 C py + Vector 24 Occ=1.000000D+00 E=-4.787515D-01 - MO Center= -2.6D+00, 2.2D-07, -9.1D-04, r^2= 3.4D+00 + MO Center= -2.6D+00, 2.3D-07, -9.1D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.318129 1 C py 23 0.318157 2 C py - + 39 0.148989 3 H s 42 -0.148989 4 H s + 45 -0.149003 5 H s 48 0.149003 6 H s + 8 0.118146 1 C py 27 0.118151 2 C py + 129 -0.103496 11 F px 148 0.103494 12 F px + Vector 25 Occ=1.000000D+00 E=-4.750339D-01 MO Center= 1.0D+00, 1.2D-05, 5.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3500,8 +6252,9 @@ File balance: exchanges= 1 moved= 192 time= 4.3 129 0.341003 11 F px 148 -0.341004 12 F px 95 0.217487 9 F px 114 -0.217483 10 F px 133 0.216591 11 F px 152 -0.216591 12 F px - - Vector 26 Occ=1.000000D+00 E=-4.715586D-01 + 99 0.039078 9 F px 118 -0.039078 10 F px + + Vector 26 Occ=1.000000D+00 E=-4.715585D-01 MO Center= 1.0D+00, -6.6D-05, -1.6D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -3510,7 +6263,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 93 -0.201932 9 F pz 112 0.201955 10 F pz 131 -0.202283 11 F pz 150 0.202245 12 F pz 96 0.171697 9 F py 115 0.171697 10 F py - + Vector 27 Occ=1.000000D+00 E=-4.670377D-01 MO Center= 1.0D+00, 6.9D-05, 7.3D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3520,7 +6273,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 97 0.198010 9 F pz 116 0.198003 10 F pz 135 -0.197888 11 F pz 154 -0.197906 12 F pz 55 -0.191844 7 C pz 74 0.191869 8 C pz - + Vector 28 Occ=1.000000D+00 E=-4.517897D-01 MO Center= 1.0D+00, 1.2D-05, 1.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3530,13 +6283,17 @@ File balance: exchanges= 1 moved= 192 time= 4.3 92 0.249142 9 F py 111 0.249139 10 F py 130 -0.248802 11 F py 149 -0.248801 12 F py 97 -0.160650 9 F pz 116 0.160640 10 F pz - + Vector 29 Occ=1.000000D+00 E=-4.314065D-01 MO Center= -3.0D+00, 8.0D-07, 4.3D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.416412 1 C pz 24 -0.416410 2 C pz - + 9 0.136690 1 C pz 28 -0.136694 2 C pz + 39 0.126357 3 H s 42 0.126357 4 H s + 45 0.126349 5 H s 48 0.126350 6 H s + 40 0.097553 3 H s 43 0.097553 4 H s + Vector 30 Occ=1.000000D+00 E=-3.655114D-01 MO Center= -3.0D+00, 9.7D-07, 8.0D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3546,14 +6303,17 @@ File balance: exchanges= 1 moved= 192 time= 4.3 45 0.197783 5 H s 48 -0.197783 6 H s 40 0.173414 3 H s 43 -0.173414 4 H s 46 0.173408 5 H s 49 -0.173408 6 H s - + Vector 31 Occ=1.000000D+00 E=-2.855279D-01 MO Center= -2.5D+00, 1.3D-07, -2.5D-05, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.375726 1 C px 22 0.375742 2 C px 7 0.234197 1 C px 26 0.234209 2 C px - + 53 -0.125860 7 C px 72 -0.125875 8 C px + 57 -0.084107 7 C px 76 -0.084116 8 C px + 91 0.084460 9 F px 110 0.084460 10 F px + Vector 32 Occ=1.000000D+00 E=-2.724328D-01 MO Center= 5.3D-01, 9.4D-07, -3.9D-05, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3563,18 +6323,18 @@ File balance: exchanges= 1 moved= 192 time= 4.3 91 -0.211409 9 F px 110 -0.211409 10 F px 129 -0.211414 11 F px 148 -0.211415 12 F px 95 -0.150723 9 F px 114 -0.150723 10 F px - + Vector 33 Occ=0.000000D+00 E=-1.365856D-02 MO Center= -2.7D+00, 1.1D-07, -1.2D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.081088 7 C s 79 -1.080837 8 C s + 60 1.081088 7 C s 79 -1.080836 8 C s 11 -0.766609 1 C px 30 0.766597 2 C px - 10 -0.694122 1 C s 29 0.693814 2 C s + 10 -0.694122 1 C s 29 0.693813 2 C s 7 -0.430948 1 C px 26 0.430933 2 C px 63 -0.365233 7 C pz 82 -0.365332 8 C pz - - Vector 34 Occ=0.000000D+00 E=-9.486857D-03 + + Vector 34 Occ=0.000000D+00 E=-9.486858D-03 MO Center= -8.8D-01, -8.4D-06, -2.7D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -3583,27 +6343,27 @@ File balance: exchanges= 1 moved= 192 time= 4.3 47 -0.656498 5 H s 50 -0.656486 6 H s 60 -0.646381 7 C s 79 -0.646433 8 C s 98 0.272180 9 F s 117 0.272179 10 F s - + Vector 35 Occ=0.000000D+00 E= 1.178439D-02 - MO Center= -8.6D-01, -4.2D-06, 5.3D-04, r^2= 1.5D+01 + MO Center= -8.6D-01, -4.1D-06, 5.3D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.680939 7 C s 79 -2.680714 8 C s - 10 2.568612 1 C s 29 -2.567652 2 C s - 41 -1.103110 3 H s 44 -1.102940 4 H s + 60 2.680938 7 C s 79 -2.680712 8 C s + 10 2.568619 1 C s 29 -2.567659 2 C s + 41 -1.103111 3 H s 44 -1.102940 4 H s 47 1.102523 5 H s 50 1.102338 6 H s - 63 -1.013949 7 C pz 82 -1.014119 8 C pz - + 63 -1.013948 7 C pz 82 -1.014119 8 C pz + Vector 36 Occ=0.000000D+00 E= 1.191958D-02 MO Center= -8.7D-01, 3.7D-05, -1.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.270229 3 H s 44 -1.270317 4 H s - 47 -1.270381 5 H s 50 1.270555 6 H s - 12 -0.502597 1 C py 31 -0.502725 2 C py + 41 1.270229 3 H s 44 -1.270318 4 H s + 47 -1.270380 5 H s 50 1.270556 6 H s + 12 -0.502597 1 C py 31 -0.502726 2 C py 62 0.367021 7 C py 81 0.367133 8 C py 58 0.272890 7 C py 77 0.272920 8 C py - + Vector 37 Occ=0.000000D+00 E= 1.372005D-02 MO Center= -6.8D-01, -4.6D-05, -5.4D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3613,47 +6373,47 @@ File balance: exchanges= 1 moved= 192 time= 4.3 47 -0.785492 5 H s 50 -0.785411 6 H s 60 0.644245 7 C s 79 0.645372 8 C s 63 0.339198 7 C pz 82 -0.338837 8 C pz - - Vector 38 Occ=0.000000D+00 E= 1.465494D-02 + + Vector 38 Occ=0.000000D+00 E= 1.465495D-02 MO Center= -4.0D-01, 3.5D-07, 1.1D-04, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.875548 1 C s 29 -1.875374 2 C s - 60 1.438633 7 C s 79 -1.438645 8 C s - 41 -0.660805 3 H s 44 -0.660824 4 H s - 47 0.660705 5 H s 50 0.660722 6 H s + 10 1.875551 1 C s 29 -1.875377 2 C s + 60 1.438631 7 C s 79 -1.438643 8 C s + 41 -0.660804 3 H s 44 -0.660824 4 H s + 47 0.660705 5 H s 50 0.660721 6 H s 63 -0.504512 7 C pz 82 -0.504531 8 C pz - - Vector 39 Occ=0.000000D+00 E= 3.302176D-02 + + Vector 39 Occ=0.000000D+00 E= 3.302175D-02 MO Center= -1.1D+00, 1.7D-05, -9.7D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.482593 3 H s 44 -1.482602 4 H s - 47 -1.482757 5 H s 50 1.482784 6 H s + 47 -1.482756 5 H s 50 1.482784 6 H s 12 -0.508423 1 C py 31 -0.508511 2 C py 62 -0.448519 7 C py 81 -0.448610 8 C py 58 -0.343462 7 C py 77 -0.343500 8 C py - + Vector 40 Occ=0.000000D+00 E= 4.352992D-02 MO Center= 3.5D-01, -2.1D-06, 2.7D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 9.226187 7 C s 79 -9.226329 8 C s - 10 -4.925596 1 C s 29 4.925383 2 C s - 63 -3.123492 7 C pz 82 -3.123450 8 C pz - 41 0.862882 3 H s 44 0.862867 4 H s + 60 9.226193 7 C s 79 -9.226335 8 C s + 10 -4.925603 1 C s 29 4.925390 2 C s + 63 -3.123493 7 C pz 82 -3.123452 8 C pz + 41 0.862881 3 H s 44 0.862866 4 H s 47 -0.862781 5 H s 50 -0.862757 6 H s - + Vector 41 Occ=0.000000D+00 E= 5.242601D-02 MO Center= -2.5D+00, 3.2D-06, 1.4D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.797775 3 H s 44 -4.797773 4 H s 47 4.797653 5 H s 50 -4.797655 6 H s - 12 -3.477255 1 C py 31 3.477215 2 C py + 12 -3.477255 1 C py 31 3.477216 2 C py 62 0.755701 7 C py 81 -0.755693 8 C py 8 -0.251908 1 C py 27 0.251900 2 C py - + Vector 42 Occ=0.000000D+00 E= 7.002208D-02 MO Center= -8.6D-01, -1.7D-06, -1.0D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3663,7 +6423,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 10 0.482670 1 C s 29 0.481889 2 C s 61 -0.345980 7 C px 80 -0.346192 8 C px 41 -0.272867 3 H s 44 -0.272824 4 H s - + Vector 43 Occ=0.000000D+00 E= 7.944722D-02 MO Center= -2.2D+00, -6.0D-08, -1.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3673,87 +6433,87 @@ File balance: exchanges= 1 moved= 192 time= 4.3 60 0.482404 7 C s 79 0.479608 8 C s 41 -0.456456 3 H s 44 -0.456467 4 H s 47 -0.456545 5 H s 50 -0.456558 6 H s - + Vector 44 Occ=0.000000D+00 E= 9.153324D-02 - MO Center= -1.4D+00, -3.7D-07, -5.0D-04, r^2= 1.6D+01 + MO Center= -1.4D+00, -3.8D-07, -5.0D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.565867 1 C s 29 1.564535 2 C s - 79 1.082747 8 C s 60 1.070007 7 C s + 10 1.565866 1 C s 29 1.564536 2 C s + 79 1.082747 8 C s 60 1.070006 7 C s 41 -1.000912 3 H s 44 -1.000876 4 H s 47 -1.001107 5 H s 50 -1.001077 6 H s 61 -0.936962 7 C px 80 -0.937717 8 C px - + Vector 45 Occ=0.000000D+00 E= 9.346874D-02 - MO Center= 1.1D+00, -1.8D-07, -3.7D-04, r^2= 9.0D+00 + MO Center= 1.1D+00, -1.7D-07, -3.7D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.865512 7 C py 81 0.866778 8 C py 98 -0.539678 9 F s 117 0.539642 10 F s - 136 0.539946 11 F s 155 -0.539918 12 F s + 136 0.539946 11 F s 155 -0.539919 12 F s 54 -0.311364 7 C py 73 -0.311386 8 C py 94 0.306088 9 F s 113 -0.306101 10 F s - + Vector 46 Occ=0.000000D+00 E= 9.585173D-02 - MO Center= 5.1D-01, 4.2D-07, 3.8D-04, r^2= 2.0D+01 + MO Center= 5.1D-01, 4.3D-07, 3.8D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 3.540905 7 C py 81 -3.540568 8 C py + 62 3.540905 7 C py 81 -3.540567 8 C py 41 -1.889765 3 H s 44 1.889795 4 H s 47 -1.889697 5 H s 50 1.889728 6 H s - 98 -0.842835 9 F s 117 0.842836 10 F s + 98 -0.842835 9 F s 117 0.842835 10 F s 136 -0.842620 11 F s 155 0.842613 12 F s - + Vector 47 Occ=0.000000D+00 E= 9.999843D-02 MO Center= -8.6D-01, -7.3D-07, -7.4D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 1.729213 7 C pz 82 -1.734460 8 C pz + 63 1.729212 7 C pz 82 -1.734460 8 C pz 13 -1.104513 1 C pz 32 1.104592 2 C pz 10 -0.738008 1 C s 29 -0.737866 2 C s - 60 0.732737 7 C s 79 0.713074 8 C s + 60 0.732739 7 C s 79 0.713072 8 C s 11 -0.423138 1 C px 30 -0.422832 2 C px - - Vector 48 Occ=0.000000D+00 E= 1.060399D-01 - MO Center= 6.6D-01, -1.6D-07, 1.0D-03, r^2= 1.3D+01 + + Vector 48 Occ=0.000000D+00 E= 1.060398D-01 + MO Center= 6.6D-01, -1.7D-07, 1.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 35.756816 7 C s 79 -35.756773 8 C s - 63 -9.531474 7 C pz 82 -9.530098 8 C pz - 10 2.762047 1 C s 29 -2.760837 2 C s - 13 -1.123412 1 C pz 32 -1.124207 2 C pz + 60 35.756831 7 C s 79 -35.756788 8 C s + 63 -9.531477 7 C pz 82 -9.530101 8 C pz + 10 2.762030 1 C s 29 -2.760820 2 C s + 13 -1.123406 1 C pz 32 -1.124201 2 C pz 56 1.113008 7 C s 75 -1.113126 8 C s - - Vector 49 Occ=0.000000D+00 E= 1.152132D-01 + + Vector 49 Occ=0.000000D+00 E= 1.152133D-01 MO Center= 2.4D-01, -4.5D-07, 2.6D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 13.142823 1 C s 29 -13.143215 2 C s - 13 -4.715709 1 C pz 32 -4.715513 2 C pz - 61 2.945977 7 C px 80 -2.945793 8 C px - 41 1.698157 3 H s 44 1.698151 4 H s - 47 -1.697935 5 H s 50 -1.697932 6 H s - + 10 13.142765 1 C s 29 -13.143157 2 C s + 13 -4.715687 1 C pz 32 -4.715491 2 C pz + 61 2.945978 7 C px 80 -2.945793 8 C px + 41 1.698150 3 H s 44 1.698144 4 H s + 47 -1.697928 5 H s 50 -1.697925 6 H s + Vector 50 Occ=0.000000D+00 E= 1.280629D-01 - MO Center= -2.4D+00, 4.8D-08, -4.8D-07, r^2= 1.8D+01 + MO Center= -2.4D+00, 4.8D-08, -5.9D-07, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.465615 1 C s 29 -26.465234 2 C s - 13 -10.524411 1 C pz 32 -10.524338 2 C pz - 60 -8.371204 7 C s 79 8.371101 8 C s - 41 3.461558 3 H s 44 3.461551 4 H s - 47 -3.461702 5 H s 50 -3.461692 6 H s - + 10 26.465630 1 C s 29 -26.465248 2 C s + 13 -10.524418 1 C pz 32 -10.524345 2 C pz + 60 -8.371185 7 C s 79 8.371083 8 C s + 41 3.461562 3 H s 44 3.461554 4 H s + 47 -3.461705 5 H s 50 -3.461695 6 H s + Vector 51 Occ=0.000000D+00 E= 1.387799D-01 MO Center= -1.7D+00, -1.9D-05, -1.4D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.844566 1 C s 29 3.853011 2 C s + 10 3.844564 1 C s 29 3.853012 2 C s 41 -1.450824 3 H s 44 -1.450868 4 H s 47 -1.450659 5 H s 50 -1.450601 6 H s 6 -0.892175 1 C s 25 -0.892295 2 C s 60 -0.728205 7 C s 79 -0.726270 8 C s - + Vector 52 Occ=0.000000D+00 E= 1.449601D-01 MO Center= -2.9D+00, 1.8D-05, -1.2D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3763,39 +6523,39 @@ File balance: exchanges= 1 moved= 192 time= 4.3 12 -2.496660 1 C py 31 -2.497292 2 C py 8 0.343084 1 C py 27 0.343104 2 C py 4 0.187772 1 C py 23 0.187792 2 C py - + Vector 53 Occ=0.000000D+00 E= 1.512523D-01 MO Center= -2.8D+00, -8.5D-07, 2.1D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 11.592194 1 C s 29 -11.591510 2 C s + 10 11.592218 1 C s 29 -11.591534 2 C s 11 3.297353 1 C px 30 -3.297220 2 C px - 61 2.789872 7 C px 80 -2.789702 8 C px - 13 -2.526300 1 C pz 32 -2.526366 2 C pz - 60 -2.446045 7 C s 79 2.445791 8 C s - - Vector 54 Occ=0.000000D+00 E= 1.668921D-01 - MO Center= -3.0D+00, -5.8D-06, 1.3D-04, r^2= 1.5D+01 + 61 2.789872 7 C px 80 -2.789701 8 C px + 13 -2.526308 1 C pz 32 -2.526373 2 C pz + 60 -2.446053 7 C s 79 2.445798 8 C s + + Vector 54 Occ=0.000000D+00 E= 1.668920D-01 + MO Center= -3.0D+00, -5.9D-06, 1.3D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 28.794969 1 C s 29 -28.794532 2 C s - 60 -13.288007 7 C s 79 13.287862 8 C s - 13 -6.469736 1 C pz 32 -6.469744 2 C pz - 63 3.732119 7 C pz 82 3.731959 8 C pz + 10 28.794971 1 C s 29 -28.794534 2 C s + 60 -13.288019 7 C s 79 13.287873 8 C s + 13 -6.469737 1 C pz 32 -6.469744 2 C pz + 63 3.732122 7 C pz 82 3.731962 8 C pz 41 -1.511647 3 H s 44 -1.511691 4 H s - + Vector 55 Occ=0.000000D+00 E= 1.813913D-01 MO Center= -3.0D+00, 6.6D-06, 6.8D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 9.547300 1 C py 31 -9.546972 2 C py - 41 -8.254071 3 H s 44 8.254062 4 H s - 47 -8.253694 5 H s 50 8.253701 6 H s + 12 9.547301 1 C py 31 -9.546973 2 C py + 41 -8.254072 3 H s 44 8.254062 4 H s + 47 -8.253695 5 H s 50 8.253701 6 H s 40 -0.247370 3 H s 43 0.247370 4 H s 46 -0.247184 5 H s 49 0.247184 6 H s - + Vector 56 Occ=0.000000D+00 E= 1.896281D-01 - MO Center= -2.5D+00, -9.1D-07, 1.1D-05, r^2= 6.9D+00 + MO Center= -2.5D+00, -9.8D-07, 1.1D-05, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.123755 3 H s 43 -1.123758 4 H s @@ -3803,37 +6563,37 @@ File balance: exchanges= 1 moved= 192 time= 4.3 12 -0.814674 1 C py 31 -0.816336 2 C py 8 -0.664209 1 C py 27 -0.664212 2 C py 41 0.608895 3 H s 44 -0.608894 4 H s - + Vector 57 Occ=0.000000D+00 E= 1.999215D-01 - MO Center= -6.8D-01, 6.6D-07, -6.4D-04, r^2= 9.5D+00 + MO Center= -6.8D-01, 7.3D-07, -6.4D-04, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.039152 7 C s 75 -1.039973 8 C s 6 0.981067 1 C s 25 0.981372 2 C s - 29 -0.793248 2 C s 10 -0.782630 1 C s + 29 -0.793249 2 C s 10 -0.782629 1 C s 40 -0.731648 3 H s 43 -0.731652 4 H s 46 -0.731859 5 H s 49 -0.731857 6 H s - + Vector 58 Occ=0.000000D+00 E= 2.086870D-01 - MO Center= 5.4D-01, 9.5D-07, -5.0D-03, r^2= 1.1D+01 + MO Center= 5.4D-01, 9.3D-07, -5.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 47.635459 7 C s 79 -47.640689 8 C s - 63 -11.503126 7 C pz 82 -11.504086 8 C pz - 10 -8.792129 1 C s 29 8.782206 2 C s - 13 2.297439 1 C pz 32 2.301762 2 C pz - 61 -1.815831 7 C px 80 1.817869 8 C px - + 63 -11.503126 7 C pz 82 -11.504085 8 C pz + 10 -8.792130 1 C s 29 8.782206 2 C s + 13 2.297439 1 C pz 32 2.301763 2 C pz + 61 -1.815831 7 C px 80 1.817870 8 C px + Vector 59 Occ=0.000000D+00 E= 2.099853D-01 MO Center= 4.3D-01, 5.2D-06, 5.4D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.220692 2 C s 10 1.156727 1 C s - 60 0.904235 7 C s 41 -0.733116 3 H s + 29 1.220693 2 C s 10 1.156726 1 C s + 60 0.904238 7 C s 41 -0.733116 3 H s 44 -0.733140 4 H s 47 -0.730341 5 H s - 50 -0.730353 6 H s 79 0.540996 8 C s + 50 -0.730353 6 H s 79 0.540994 8 C s 13 0.508105 1 C pz 100 0.499847 9 F py - + Vector 60 Occ=0.000000D+00 E= 2.255355D-01 MO Center= 3.5D-01, -6.7D-06, -1.1D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3843,17 +6603,17 @@ File balance: exchanges= 1 moved= 192 time= 4.3 12 0.606277 1 C py 31 0.606560 2 C py 41 -0.427414 3 H s 44 0.427412 4 H s 47 0.427612 5 H s 50 -0.427624 6 H s - + Vector 61 Occ=0.000000D+00 E= 2.486078D-01 - MO Center= 7.4D-02, -2.3D-07, 1.4D-04, r^2= 1.2D+01 + MO Center= 7.4D-02, -2.0D-07, 1.4D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.870067 1 C s 29 -10.869959 2 C s - 13 -3.434052 1 C pz 32 -3.433971 2 C pz - 60 1.195965 7 C s 79 -1.196032 8 C s + 10 10.870068 1 C s 29 -10.869959 2 C s + 13 -3.434052 1 C pz 32 -3.433972 2 C pz + 60 1.195963 7 C s 79 -1.196030 8 C s 59 -1.172450 7 C pz 78 -1.172456 8 C pz - 41 0.904517 3 H s 44 0.904434 4 H s - + 41 0.904518 3 H s 44 0.904435 4 H s + Vector 62 Occ=0.000000D+00 E= 2.565121D-01 MO Center= 6.5D-01, -3.6D-06, -5.5D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3863,47 +6623,47 @@ File balance: exchanges= 1 moved= 192 time= 4.3 12 -0.846884 1 C py 31 -0.846942 2 C py 101 -0.820433 9 F pz 120 0.820448 10 F pz 139 -0.820521 11 F pz 158 0.820531 12 F pz - + Vector 63 Occ=0.000000D+00 E= 2.791351D-01 MO Center= 1.1D+00, 3.1D-06, -5.3D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.949716 7 C s 75 1.949640 8 C s - 29 1.745826 2 C s 10 1.734945 1 C s + 29 1.745828 2 C s 10 1.734943 1 C s 61 0.943605 7 C px 80 0.944813 8 C px 98 -0.829333 9 F s 117 -0.829330 10 F s 136 -0.829435 11 F s 155 -0.829419 12 F s - - Vector 64 Occ=0.000000D+00 E= 2.962665D-01 + + Vector 64 Occ=0.000000D+00 E= 2.962664D-01 MO Center= -2.4D-01, -4.5D-05, 4.6D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -25.867587 7 C s 79 25.867473 8 C s - 10 24.749848 1 C s 29 -24.749194 2 C s - 63 6.640731 7 C pz 82 6.640777 8 C pz + 60 -25.867586 7 C s 79 25.867471 8 C s + 10 24.749848 1 C s 29 -24.749193 2 C s + 63 6.640731 7 C pz 82 6.640776 8 C pz 13 -5.800229 1 C pz 32 -5.800221 2 C pz 61 2.725058 7 C px 80 -2.724673 8 C px - + Vector 65 Occ=0.000000D+00 E= 2.975127D-01 - MO Center= 9.5D-01, 4.2D-05, 1.3D-04, r^2= 9.6D+00 + MO Center= 9.5D-01, 4.3D-05, 1.3D-04, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 1.068718 7 C py 81 -1.068708 8 C py + 62 1.068718 7 C py 81 -1.068709 8 C py 99 0.830871 9 F px 118 -0.830808 10 F px 137 0.830748 11 F px 156 -0.830806 12 F px 100 -0.436676 9 F py 119 -0.436634 10 F py 138 0.436598 11 F py 157 0.436657 12 F py - + Vector 66 Occ=0.000000D+00 E= 3.228043D-01 MO Center= 1.0D+00, -1.6D-06, -2.5D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 1.583863 9 F py 119 1.583874 10 F py + 100 1.583863 9 F py 119 1.583873 10 F py 138 1.584191 11 F py 157 1.584199 12 F py 62 -1.244522 7 C py 81 -1.245315 8 C py 12 0.302428 1 C py 31 0.302679 2 C py 41 -0.223298 3 H s 44 0.223311 4 H s - + Vector 67 Occ=0.000000D+00 E= 3.338529D-01 MO Center= 9.1D-02, 4.8D-06, -7.7D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3913,37 +6673,37 @@ File balance: exchanges= 1 moved= 192 time= 4.3 60 -0.764166 7 C s 79 -0.763119 8 C s 40 -0.750442 3 H s 43 -0.750502 4 H s 46 -0.750467 5 H s 49 -0.750529 6 H s - + Vector 68 Occ=0.000000D+00 E= 3.349146D-01 - MO Center= 8.5D-01, -1.8D-06, 2.1D-04, r^2= 1.2D+01 + MO Center= 8.5D-01, -2.2D-06, 2.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 4.333306 7 C py 81 -4.333087 8 C py 12 -1.453138 1 C py 31 1.453074 2 C py 100 -1.061241 9 F py 119 -1.061220 10 F py 138 1.061002 11 F py 157 1.060981 12 F py - 101 -1.016199 9 F pz 120 1.016282 10 F pz - + 101 -1.016198 9 F pz 120 1.016283 10 F pz + Vector 69 Occ=0.000000D+00 E= 3.515605D-01 MO Center= 6.9D-01, -2.4D-06, -1.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 2.129363 7 C pz 82 -2.126872 8 C pz - 79 1.349089 8 C s 60 1.330880 7 C s - 29 -1.143424 2 C s 10 -1.103997 1 C s + 63 2.129364 7 C pz 82 -2.126872 8 C pz + 79 1.349093 8 C s 60 1.330875 7 C s + 29 -1.143433 2 C s 10 -1.103987 1 C s 101 -0.929563 9 F pz 120 -0.929601 10 F pz - 139 0.930453 11 F pz 158 0.930501 12 F pz - + 139 0.930454 11 F pz 158 0.930502 12 F pz + Vector 70 Occ=0.000000D+00 E= 3.551661D-01 - MO Center= -1.1D+00, 2.0D-06, 1.9D-03, r^2= 1.4D+01 + MO Center= -1.1D+00, 2.2D-06, 1.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.945122 1 C s 29 -26.943519 2 C s - 60 -10.863848 7 C s 79 10.862018 8 C s - 13 -7.666087 1 C pz 32 -7.666315 2 C pz + 10 26.945130 1 C s 29 -26.943526 2 C s + 60 -10.863853 7 C s 79 10.862022 8 C s + 13 -7.666089 1 C pz 32 -7.666317 2 C pz 9 1.838633 1 C pz 28 1.838334 2 C pz 11 1.755694 1 C px 30 -1.755086 2 C px - + Vector 71 Occ=0.000000D+00 E= 3.600049D-01 MO Center= 1.0D+00, 5.1D-06, -6.9D-04, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3953,97 +6713,937 @@ File balance: exchanges= 1 moved= 192 time= 4.3 100 -0.836306 9 F py 119 -0.836310 10 F py 138 -0.837097 11 F py 157 -0.837097 12 F py 58 -0.824247 7 C py 77 -0.824440 8 C py - + Vector 72 Occ=0.000000D+00 E= 3.637085D-01 - MO Center= 9.5D-01, -2.7D-06, 6.4D-04, r^2= 1.0D+01 + MO Center= 9.5D-01, -2.6D-06, 6.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.241939 9 F py 119 1.241941 10 F py 138 -1.241301 11 F py 157 -1.241306 12 F py 62 -0.938111 7 C py 81 0.938427 8 C py - 12 0.797971 1 C py 31 -0.797789 2 C py + 12 0.797972 1 C py 31 -0.797789 2 C py 101 -0.783718 9 F pz 120 0.783730 10 F pz - + Vector 73 Occ=0.000000D+00 E= 3.926052D-01 MO Center= 8.9D-01, 1.4D-06, -5.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 5.251958 7 C s 79 -5.223714 8 C s - 61 4.185413 7 C px 80 -4.197875 8 C px - 63 -2.882517 7 C pz 82 -2.875251 8 C pz - 10 -2.621246 1 C s 29 2.604922 2 C s + 60 5.251954 7 C s 79 -5.223716 8 C s + 61 4.185414 7 C px 80 -4.197874 8 C px + 63 -2.882516 7 C pz 82 -2.875252 8 C pz + 10 -2.621241 1 C s 29 2.604921 2 C s 99 -1.107949 9 F px 118 -1.107948 10 F px - + Vector 74 Occ=0.000000D+00 E= 3.930198D-01 MO Center= -2.7D-01, 1.5D-06, 5.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 3.932654 8 C s 60 3.892324 7 C s - 98 -3.128729 9 F s 117 -3.128703 10 F s - 136 -3.126143 11 F s 155 -3.126120 12 F s - 29 -2.262289 2 C s 10 -2.243584 1 C s - 61 -1.746600 7 C px 80 -1.716519 8 C px - + 79 3.932651 8 C s 60 3.892328 7 C s + 98 -3.128728 9 F s 117 -3.128703 10 F s + 136 -3.126143 11 F s 155 -3.126121 12 F s + 29 -2.262289 2 C s 10 -2.243585 1 C s + 61 -1.746597 7 C px 80 -1.716522 8 C px + Vector 75 Occ=0.000000D+00 E= 4.103242D-01 - MO Center= -1.0D+00, -1.8D-06, 9.6D-05, r^2= 1.2D+01 + MO Center= -1.0D+00, -1.7D-06, 9.6D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.062265 1 C py 31 -5.062309 2 C py - 41 -3.242889 3 H s 44 3.242910 4 H s - 47 -3.242982 5 H s 50 3.242962 6 H s - 98 2.757757 9 F s 117 -2.757795 10 F s - 136 2.757484 11 F s 155 -2.757474 12 F s - + 12 5.062267 1 C py 31 -5.062311 2 C py + 41 -3.242891 3 H s 44 3.242911 4 H s + 47 -3.242984 5 H s 50 3.242964 6 H s + 98 2.757756 9 F s 117 -2.757793 10 F s + 136 2.757483 11 F s 155 -2.757473 12 F s + Vector 76 Occ=0.000000D+00 E= 4.171589D-01 - MO Center= -2.2D+00, 3.3D-06, 5.1D-05, r^2= 9.8D+00 + MO Center= -2.2D+00, 3.2D-06, 5.1D-05, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 16.401760 7 C s 79 -16.401582 8 C s - 10 -12.286186 1 C s 29 12.286062 2 C s - 6 -3.325060 1 C s 25 3.325029 2 C s - 63 -2.644568 7 C pz 82 -2.644605 8 C pz - 11 -2.204423 1 C px 30 2.204369 2 C px - + 60 16.401757 7 C s 79 -16.401578 8 C s + 10 -12.286177 1 C s 29 12.286052 2 C s + 6 -3.325060 1 C s 25 3.325030 2 C s + 63 -2.644567 7 C pz 82 -2.644604 8 C pz + 11 -2.204422 1 C px 30 2.204368 2 C px + Vector 77 Occ=0.000000D+00 E= 4.381706D-01 - MO Center= 1.3D-01, 3.2D-06, 2.3D-05, r^2= 8.9D+00 + MO Center= 1.3D-01, 3.3D-06, 2.3D-05, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 4.884785 1 C py 31 -4.884799 2 C py - 41 -3.398777 3 H s 44 3.398773 4 H s - 47 -3.398803 5 H s 50 3.398809 6 H s - 98 -1.900431 9 F s 117 1.900417 10 F s - 136 -1.900630 11 F s 155 1.900617 12 F s - + 12 4.884783 1 C py 31 -4.884798 2 C py + 41 -3.398776 3 H s 44 3.398772 4 H s + 47 -3.398802 5 H s 50 3.398808 6 H s + 98 -1.900433 9 F s 117 1.900419 10 F s + 136 -1.900632 11 F s 155 1.900618 12 F s + Vector 78 Occ=0.000000D+00 E= 4.583111D-01 - MO Center= 9.7D-01, -5.3D-06, 2.0D-05, r^2= 3.4D+00 + MO Center= 9.7D-01, -5.7D-06, 2.0D-05, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 22.392346 7 C s 79 -22.392176 8 C s - 63 -5.497662 7 C pz 82 -5.497624 8 C pz - 56 3.959170 7 C s 75 -3.959154 8 C s + 60 22.392355 7 C s 79 -22.392185 8 C s + 63 -5.497664 7 C pz 82 -5.497626 8 C pz + 56 3.959170 7 C s 75 -3.959155 8 C s 10 -3.157327 1 C s 29 3.157245 2 C s 59 -2.475973 7 C pz 78 -2.475996 8 C pz - + Vector 79 Occ=0.000000D+00 E= 4.605675D-01 - MO Center= -2.0D-01, 4.8D-06, 1.1D-04, r^2= 1.2D+01 + MO Center= -2.0D-01, 5.2D-06, 1.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.829121 1 C py 31 -5.829111 2 C py - 41 -4.371133 3 H s 44 4.371131 4 H s - 47 -4.371113 5 H s 50 4.371113 6 H s - 98 -3.046233 9 F s 117 3.046240 10 F s + 12 5.829119 1 C py 31 -5.829109 2 C py + 41 -4.371132 3 H s 44 4.371130 4 H s + 47 -4.371112 5 H s 50 4.371111 6 H s + 98 -3.046234 9 F s 117 3.046239 10 F s 136 -3.045915 11 F s 155 3.045950 12 F s - + Vector 80 Occ=0.000000D+00 E= 5.137861D-01 - MO Center= 6.6D-01, 1.9D-06, 2.9D-05, r^2= 8.7D+00 + MO Center= 6.6D-01, 1.8D-06, 2.9D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 52.093073 7 C s 79 -52.092979 8 C s - 63 -11.979324 7 C pz 82 -11.979341 8 C pz - 10 -6.415102 1 C s 29 6.415083 2 C s + 60 52.093061 7 C s 79 -52.092968 8 C s + 63 -11.979321 7 C pz 82 -11.979338 8 C pz + 10 -6.415098 1 C s 29 6.415079 2 C s 98 -4.179620 9 F s 117 -4.179621 10 F s - 136 4.179486 11 F s 155 4.179496 12 F s - + 136 4.179486 11 F s 155 4.179495 12 F s + + Vector 81 Occ=0.000000D+00 E= 5.862321D-01 + MO Center= -3.0D+00, -2.4D-07, -7.5D-06, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.284691 1 C pz 28 -1.284713 2 C pz + 13 -1.058122 1 C pz 32 1.058080 2 C pz + 10 -0.609825 1 C s 29 -0.610107 2 C s + 5 -0.580257 1 C pz 24 0.580286 2 C pz + 6 0.378177 1 C s 25 0.378206 2 C s + + Vector 82 Occ=0.000000D+00 E= 6.263342D-01 + MO Center= 6.3D-01, -2.2D-07, -1.1D-04, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.984830 7 C px 76 0.985120 8 C px + 53 -0.693156 7 C px 72 -0.693242 8 C px + 60 0.527589 7 C s 79 0.527143 8 C s + 98 -0.453164 9 F s 117 -0.453173 10 F s + 136 -0.453149 11 F s 155 -0.453141 12 F s + + Vector 83 Occ=0.000000D+00 E= 6.879606D-01 + MO Center= 8.6D-01, -3.2D-07, -7.2D-05, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 1.946929 7 C pz 78 -1.947378 8 C pz + 56 1.060225 7 C s 75 1.060098 8 C s + 98 -0.661996 9 F s 117 -0.661993 10 F s + 136 -0.662276 11 F s 155 -0.662277 12 F s + 60 0.583695 7 C s 79 0.585436 8 C s + + Vector 84 Occ=0.000000D+00 E= 7.073313D-01 + MO Center= -1.5D+00, 3.8D-08, 3.3D-05, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.847926 7 C s 79 -5.847912 8 C s + 63 -1.376050 7 C pz 82 -1.376216 8 C pz + 57 1.205183 7 C px 76 -1.204990 8 C px + 7 -1.123248 1 C px 26 1.123358 2 C px + 11 0.702337 1 C px 30 -0.702383 2 C px + + Vector 85 Occ=0.000000D+00 E= 7.279669D-01 + MO Center= -2.4D+00, 3.0D-07, 8.3D-07, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.848106 1 C px 26 0.848004 2 C px + 10 0.779105 1 C s 29 0.779573 2 C s + 3 -0.691430 1 C px 22 -0.691362 2 C px + 98 0.679163 9 F s 117 0.679161 10 F s + 136 0.679172 11 F s 155 0.679180 12 F s + + Vector 86 Occ=0.000000D+00 E= 7.469321D-01 + MO Center= -3.0D+00, -3.8D-07, -4.0D-06, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.831185 3 H s 44 -1.831187 4 H s + 47 -1.831077 5 H s 50 1.831076 6 H s + 12 -1.519746 1 C py 31 -1.519568 2 C py + 8 1.100430 1 C py 27 1.100582 2 C py + 4 -0.668876 1 C py 23 -0.668892 2 C py + + Vector 87 Occ=0.000000D+00 E= 7.958314D-01 + MO Center= -4.0D-01, 1.2D-07, 1.1D-04, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 11.257949 7 C s 79 -11.257894 8 C s + 10 -2.675368 1 C s 29 2.675292 2 C s + 63 -2.591019 7 C pz 82 -2.590973 8 C pz + 57 -1.757806 7 C px 76 1.757706 8 C px + 59 1.131365 7 C pz 78 1.131327 8 C pz + + Vector 88 Occ=0.000000D+00 E= 8.209632D-01 + MO Center= 9.6D-01, -2.5D-07, -1.5D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.514547 9 F s 117 2.514546 10 F s + 136 2.514754 11 F s 155 -2.514751 12 F s + 58 2.479502 7 C py 77 2.479856 8 C py + 100 0.933972 9 F py 119 0.933970 10 F py + 138 0.934036 11 F py 157 0.934032 12 F py + + Vector 89 Occ=0.000000D+00 E= 8.310376D-01 + MO Center= -2.9D+00, -4.4D-08, -1.0D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.841605 1 C s 29 -3.841671 2 C s + 9 -2.192967 1 C pz 28 -2.192958 2 C pz + 41 -1.377545 3 H s 44 -1.377544 4 H s + 47 1.377575 5 H s 50 1.377574 6 H s + 60 -1.065984 7 C s 79 1.065965 8 C s + + Vector 90 Occ=0.000000D+00 E= 8.917944D-01 + MO Center= 7.9D-01, -1.2D-07, -2.3D-05, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 6.401721 7 C pz 78 6.401720 8 C pz + 56 -3.072027 7 C s 75 3.071690 8 C s + 10 2.399912 1 C s 29 -2.400056 2 C s + 98 -2.351061 9 F s 117 -2.351077 10 F s + 136 2.351121 11 F s 155 2.351131 12 F s + + Vector 91 Occ=0.000000D+00 E= 9.012184D-01 + MO Center= -3.0D+00, -1.3D-06, -8.1D-05, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.427537 3 H s 43 -1.427541 4 H s + 46 -1.427779 5 H s 49 1.427778 6 H s + 8 -0.921058 1 C py 27 -0.921388 2 C py + 39 -0.501535 3 H s 42 0.501537 4 H s + 45 0.501555 5 H s 48 -0.501555 6 H s + + Vector 92 Occ=0.000000D+00 E= 9.685009D-01 + MO Center= -2.1D+00, 9.3D-07, 3.4D-05, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.508676 1 C s 29 2.508271 2 C s + 56 2.425472 7 C s 75 2.425969 8 C s + 6 -2.264059 1 C s 25 -2.264238 2 C s + 2 1.215960 1 C s 21 1.215990 2 C s + 41 -0.903997 3 H s 44 -0.903987 4 H s + + Vector 93 Occ=0.000000D+00 E= 9.758118D-01 + MO Center= -3.0D+00, -9.3D-07, 7.7D-05, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 4.165508 1 C py 27 -4.165404 2 C py + 12 3.786203 1 C py 31 -3.786209 2 C py + 40 -2.735954 3 H s 43 2.735956 4 H s + 46 -2.735845 5 H s 49 2.735843 6 H s + 41 -2.203096 3 H s 44 2.203101 4 H s + + Vector 94 Occ=0.000000D+00 E= 1.035473D+00 + MO Center= -1.8D-01, 5.1D-07, -1.2D-05, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.855289 7 C s 75 3.856112 8 C s + 52 -1.211333 7 C s 59 1.211435 7 C pz + 71 -1.211454 8 C s 78 -1.210980 8 C pz + 10 -1.082472 1 C s 29 -1.082880 2 C s + 6 1.044062 1 C s 25 1.044202 2 C s + + Vector 95 Occ=0.000000D+00 E= 1.061721D+00 + MO Center= 9.7D-01, -5.8D-07, 1.9D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 8.076226 7 C py 77 -8.076122 8 C py + 98 -5.033510 9 F s 117 5.033500 10 F s + 136 -5.033430 11 F s 155 5.033419 12 F s + 100 1.697466 9 F py 119 1.697463 10 F py + 138 -1.697440 11 F py 157 -1.697436 12 F py + + Vector 96 Occ=0.000000D+00 E= 1.072556D+00 + MO Center= -2.5D+00, 9.7D-07, -2.3D-04, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.293564 1 C s 29 2.297843 2 C s + 40 -1.646441 3 H s 43 -1.646434 4 H s + 46 -1.646801 5 H s 49 -1.646799 6 H s + 56 1.479936 7 C s 75 1.480152 8 C s + 60 -1.413501 7 C s 79 -1.416164 8 C s + + Vector 97 Occ=0.000000D+00 E= 1.113360D+00 + MO Center= -2.9D+00, -6.2D-07, 2.2D-04, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 21.861609 1 C s 29 -21.861220 2 C s + 60 -14.695423 7 C s 79 14.695178 8 C s + 13 -4.617647 1 C pz 32 -4.617656 2 C pz + 63 3.018473 7 C pz 82 3.018408 8 C pz + 6 2.048888 1 C s 25 -2.048710 2 C s + + Vector 98 Occ=0.000000D+00 E= 1.174350D+00 + MO Center= -2.2D+00, -3.2D-08, 1.8D-05, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.633001 1 C s 29 -10.632901 2 C s + 6 -5.197349 1 C s 25 5.197299 2 C s + 56 3.720835 7 C s 75 -3.720670 8 C s + 60 3.398175 7 C s 79 -3.398195 8 C s + 13 -2.690345 1 C pz 32 -2.690353 2 C pz + + Vector 99 Occ=0.000000D+00 E= 1.193789D+00 + MO Center= 4.0D-01, 3.8D-07, 5.7D-05, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 8.156035 7 C s 75 -8.155644 8 C s + 60 -3.141865 7 C s 79 3.141837 8 C s + 6 2.661664 1 C s 25 -2.661612 2 C s + 59 -1.586900 7 C pz 78 -1.587032 8 C pz + 52 -1.564178 7 C s 71 1.564066 8 C s + + Vector 100 Occ=0.000000D+00 E= 1.214424D+00 + MO Center= 1.0D+00, -1.9D-06, -1.9D-05, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.834820 7 C dxz 85 -0.834855 8 C dxz + 103 -0.312126 9 F dxy 122 0.312129 10 F dxy + 141 0.312142 11 F dxy 160 -0.312142 12 F dxy + 56 0.218018 7 C s 99 -0.218744 9 F px + 118 -0.218747 10 F px 137 -0.218734 11 F px + + Vector 101 Occ=0.000000D+00 E= 1.250927D+00 + MO Center= 9.9D-01, 1.4D-06, -3.2D-04, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.744969 7 C dxy 84 0.745157 8 C dxy + 95 0.263261 9 F px 104 -0.262745 9 F dxz + 114 -0.263261 10 F px 123 0.262745 10 F dxz + 133 -0.263395 11 F px 142 -0.262835 11 F dxz + 152 0.263397 12 F px 161 0.262836 12 F dxz + + Vector 102 Occ=0.000000D+00 E= 1.263003D+00 + MO Center= -2.9D+00, 1.5D-06, 3.7D-05, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.510754 1 C py 31 -3.510747 2 C py + 41 -2.574786 3 H s 44 2.574785 4 H s + 47 -2.574792 5 H s 50 2.574793 6 H s + 8 -1.702064 1 C py 27 1.702072 2 C py + 39 0.710839 3 H s 42 -0.710838 4 H s + + Vector 103 Occ=0.000000D+00 E= 1.330528D+00 + MO Center= 9.1D-01, -8.5D-07, 2.8D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.545513 7 C dxy 84 -0.545279 8 C dxy + 95 0.418491 9 F px 114 -0.418493 10 F px + 133 0.418429 11 F px 152 -0.418428 12 F px + 8 -0.375995 1 C py 27 0.375991 2 C py + 91 -0.333123 9 F px 110 0.333123 10 F px + + Vector 104 Occ=0.000000D+00 E= 1.449628D+00 + MO Center= -3.0D+00, -4.2D-08, -6.8D-06, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.068968 1 C dxz 35 -1.068986 2 C dxz + 3 0.167184 1 C px 22 0.167179 2 C px + 10 -0.098751 1 C s 29 -0.098715 2 C s + 63 -0.099145 7 C pz 82 0.099130 8 C pz + 56 -0.095684 7 C s 75 -0.095670 8 C s + + Vector 105 Occ=0.000000D+00 E= 1.470339D+00 + MO Center= 9.0D-01, -3.1D-06, -8.5D-05, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.920897 1 C s 29 0.921025 2 C s + 96 -0.823392 9 F py 115 0.823391 10 F py + 134 0.823471 11 F py 153 -0.823465 12 F py + 59 -0.714267 7 C pz 78 0.714597 8 C pz + 60 -0.583664 7 C s 79 -0.584446 8 C s + + Vector 106 Occ=0.000000D+00 E= 1.501630D+00 + MO Center= 3.6D-01, -5.5D-06, -2.4D-04, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.622143 9 F px 114 -0.622146 10 F px + 133 -0.622257 11 F px 152 0.622252 12 F px + 15 0.460610 1 C dxy 34 0.460635 2 C dxy + 91 -0.370464 9 F px 110 0.370465 10 F px + 129 0.370520 11 F px 148 -0.370517 12 F px + + Vector 107 Occ=0.000000D+00 E= 1.532950D+00 + MO Center= -2.2D+00, -6.2D-07, -1.1D-04, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.043970 1 C dxy 34 1.044014 2 C dxy + 95 -0.265879 9 F px 114 0.265881 10 F px + 133 0.265946 11 F px 152 -0.265944 12 F px + 96 0.215552 9 F py 115 0.215549 10 F py + 134 0.215611 11 F py 153 0.215610 12 F py + + Vector 108 Occ=0.000000D+00 E= 1.558614D+00 + MO Center= 1.0D+00, -1.2D-05, -7.8D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.400758 7 C py 77 -1.401002 8 C py + 98 -0.937791 9 F s 117 0.937777 10 F s + 136 -0.938225 11 F s 155 0.938227 12 F s + 97 0.784882 9 F pz 116 -0.784890 10 F pz + 135 -0.785280 11 F pz 154 0.785271 12 F pz + + Vector 109 Occ=0.000000D+00 E= 1.583805D+00 + MO Center= 8.7D-01, -1.3D-05, 7.0D-04, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.618360 9 F pz 116 -0.618366 10 F pz + 135 0.617895 11 F pz 154 -0.617876 12 F pz + 100 0.565402 9 F py 119 0.565400 10 F py + 138 0.565041 11 F py 157 0.565043 12 F py + 98 -0.561981 9 F s 117 0.561972 10 F s + + Vector 110 Occ=0.000000D+00 E= 1.587885D+00 + MO Center= 1.1D+00, 1.3D-05, -1.8D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.759273 9 F px 114 0.759226 10 F px + 133 0.760470 11 F px 152 0.760434 12 F px + 99 -0.554097 9 F px 118 -0.554063 10 F px + 137 -0.555041 11 F px 156 -0.555013 12 F px + 29 -0.531055 2 C s 10 -0.522912 1 C s + + Vector 111 Occ=0.000000D+00 E= 1.590635D+00 + MO Center= 9.5D-01, -8.1D-07, -8.1D-05, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 3.962035 7 C s 79 -3.962347 8 C s + 10 3.379543 1 C s 29 -3.378811 2 C s + 63 -1.744760 7 C pz 82 -1.745525 8 C pz + 6 0.815372 1 C s 25 -0.815398 2 C s + 101 0.741560 9 F pz 120 0.741562 10 F pz + + Vector 112 Occ=0.000000D+00 E= 1.592356D+00 + MO Center= 9.2D-01, -2.6D-05, 3.1D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.631552 9 F px 114 -0.631623 10 F px + 133 0.631432 11 F px 152 -0.631459 12 F px + 12 -0.527697 1 C py 31 0.527680 2 C py + 99 -0.472329 9 F px 118 0.472384 10 F px + 137 -0.472276 11 F px 156 0.472291 12 F px + + Vector 113 Occ=0.000000D+00 E= 1.605034D+00 + MO Center= 1.1D+00, 3.4D-05, 1.2D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.784104 7 C s 79 -5.783859 8 C s + 10 -3.145797 1 C s 29 3.145288 2 C s + 63 -1.758323 7 C pz 82 -1.758308 8 C pz + 61 1.469912 7 C px 80 -1.469615 8 C px + 13 0.782927 1 C pz 32 0.782978 2 C pz + + Vector 114 Occ=0.000000D+00 E= 1.612420D+00 + MO Center= 9.8D-01, -3.1D-05, 4.8D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.754768 7 C pz 82 -0.753505 8 C pz + 97 0.679735 9 F pz 116 0.679749 10 F pz + 135 -0.679368 11 F pz 154 -0.679342 12 F pz + 59 -0.665797 7 C pz 78 0.666025 8 C pz + 101 -0.431300 9 F pz 120 -0.431296 10 F pz + + Vector 115 Occ=0.000000D+00 E= 1.619384D+00 + MO Center= 9.1D-01, 3.5D-05, -3.5D-04, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.342824 9 F s 117 -1.342776 10 F s + 136 -1.343366 11 F s 155 1.343315 12 F s + 58 -0.975674 7 C py 77 -0.976349 8 C py + 96 -0.733732 9 F py 115 -0.733717 10 F py + 134 -0.733965 11 F py 153 -0.733957 12 F py + + Vector 116 Occ=0.000000D+00 E= 1.657274D+00 + MO Center= 1.0D+00, 3.3D-06, -1.9D-05, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.889776 7 C pz 82 -0.890312 8 C pz + 59 0.698192 7 C pz 78 -0.697659 8 C pz + 101 -0.536500 9 F pz 120 -0.536502 10 F pz + 139 0.536497 11 F pz 158 0.536501 12 F pz + 97 0.523499 9 F pz 116 0.523480 10 F pz + + Vector 117 Occ=0.000000D+00 E= 1.673751D+00 + MO Center= 1.0D+00, -2.2D-05, 3.0D-04, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.670199 7 C py 77 -2.670034 8 C py + 98 -2.098085 9 F s 117 2.098130 10 F s + 136 -2.097920 11 F s 155 2.097865 12 F s + 62 1.941903 7 C py 81 -1.941771 8 C py + 96 0.920711 9 F py 115 0.920732 10 F py + + Vector 118 Occ=0.000000D+00 E= 1.687456D+00 + MO Center= 1.1D+00, 1.8D-05, 1.2D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 16.411227 7 C s 79 -16.411362 8 C s + 63 -3.772658 7 C pz 82 -3.772510 8 C pz + 59 2.448090 7 C pz 78 2.448332 8 C pz + 98 -2.293476 9 F s 117 -2.293452 10 F s + 136 2.293626 11 F s 155 2.293658 12 F s + + Vector 119 Occ=0.000000D+00 E= 1.705711D+00 + MO Center= 8.7D-01, 2.9D-06, -1.2D-04, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 9.890364 7 C s 79 -9.890407 8 C s + 10 -4.435888 1 C s 29 4.435865 2 C s + 63 -2.189423 7 C pz 82 -2.189400 8 C pz + 59 1.019226 7 C pz 78 1.019312 8 C pz + 98 -0.973713 9 F s 117 -0.973681 10 F s + + Vector 120 Occ=0.000000D+00 E= 1.767181D+00 + MO Center= 9.6D-01, -4.0D-06, -5.6D-04, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 1.251329 7 C py 81 -1.251199 8 C py + 94 0.843851 9 F s 113 -0.843854 10 F s + 132 0.843159 11 F s 151 -0.843157 12 F s + 98 -0.661810 9 F s 117 0.661835 10 F s + 136 -0.660268 11 F s 155 0.660280 12 F s + + Vector 121 Occ=0.000000D+00 E= 1.780258D+00 + MO Center= 9.9D-01, -1.9D-04, 6.8D-04, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.489160 9 F s 117 -1.487935 10 F s + 136 -1.488395 11 F s 155 1.489657 12 F s + 58 -1.010733 7 C py 77 -1.010520 8 C py + 94 -0.719925 9 F s 113 0.719696 10 F s + 132 0.720577 11 F s 151 -0.720809 12 F s + + Vector 122 Occ=0.000000D+00 E= 1.780628D+00 + MO Center= 9.4D-01, 1.8D-04, -3.6D-05, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.221982 7 C s 75 2.222506 8 C s + 98 -1.459027 9 F s 117 -1.460307 10 F s + 136 -1.460452 11 F s 155 -1.459191 12 F s + 60 1.038072 7 C s 79 1.038013 8 C s + 59 1.014776 7 C pz 78 -1.014690 8 C pz + + Vector 123 Occ=0.000000D+00 E= 1.798198D+00 + MO Center= 9.9D-01, 5.3D-06, -2.3D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.632970 9 F dxy 122 0.632973 10 F dxy + 141 -0.634052 11 F dxy 160 -0.634060 12 F dxy + 104 -0.593279 9 F dxz 123 0.593299 10 F dxz + 142 0.594221 11 F dxz 161 -0.594247 12 F dxz + 15 0.047359 1 C dxy 34 -0.047324 2 C dxy + + Vector 124 Occ=0.000000D+00 E= 1.806119D+00 + MO Center= 1.0D+00, -6.9D-05, -2.3D-05, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.701287 7 C s 75 1.701826 8 C s + 98 -1.101479 9 F s 117 -1.101482 10 F s + 136 -1.101835 11 F s 155 -1.101846 12 F s + 60 0.841381 7 C s 79 0.843277 8 C s + 59 0.828979 7 C pz 78 -0.829102 8 C pz + + Vector 125 Occ=0.000000D+00 E= 1.809854D+00 + MO Center= 1.0D+00, 7.1D-05, 2.3D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.653985 9 F dxy 122 0.653962 10 F dxy + 141 0.652917 11 F dxy 160 0.652933 12 F dxy + 104 -0.571947 9 F dxz 123 0.571878 10 F dxz + 142 -0.570898 11 F dxz 161 0.570963 12 F dxz + 99 -0.102988 9 F px 118 0.103011 10 F px + + Vector 126 Occ=0.000000D+00 E= 1.821824D+00 + MO Center= -2.9D+00, -3.6D-07, 3.6D-05, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.268169 1 C dxy 34 -1.268118 2 C dxy + 62 -0.363166 7 C py 81 0.363165 8 C py + 94 -0.114022 9 F s 113 0.114025 10 F s + 132 -0.114063 11 F s 151 0.114059 12 F s + 100 0.104015 9 F py 119 0.104013 10 F py + + Vector 127 Occ=0.000000D+00 E= 1.833413D+00 + MO Center= 9.7D-01, 3.7D-06, 2.3D-04, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 9.172248 7 C s 79 -9.171839 8 C s + 56 2.006682 7 C s 75 -2.005803 8 C s + 10 -1.944030 1 C s 29 1.943906 2 C s + 98 -1.684857 9 F s 117 -1.684867 10 F s + 136 1.684291 11 F s 155 1.684306 12 F s + + Vector 128 Occ=0.000000D+00 E= 1.889633D+00 + MO Center= -3.0D+00, -6.9D-09, -1.9D-05, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.772892 1 C s 25 0.772945 2 C s + 14 -0.687129 1 C dxx 33 -0.687148 2 C dxx + 10 -0.599820 1 C s 29 -0.599972 2 C s + 17 0.531213 1 C dyy 36 0.531228 2 C dyy + 39 -0.403513 3 H s 42 -0.403513 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.905770D+00 + MO Center= 1.0D+00, -2.2D-07, -5.9D-05, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.262469 9 F s 113 -1.262470 10 F s + 132 -1.262448 11 F s 151 1.262445 12 F s + 68 -0.910550 7 C dyz 87 0.910628 8 C dyz + 58 -0.654300 7 C py 77 -0.654556 8 C py + 90 -0.389480 9 F s 109 0.389481 10 F s + + Vector 130 Occ=0.000000D+00 E= 1.947268D+00 + MO Center= 9.9D-01, -2.5D-06, -4.3D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.962895 9 F s 117 -0.962880 10 F s + 136 0.966090 11 F s 155 -0.966113 12 F s + 58 -0.788318 7 C py 77 0.789204 8 C py + 106 0.612565 9 F dyz 125 0.612568 10 F dyz + 144 0.614618 11 F dyz 163 0.614614 12 F dyz + + Vector 131 Occ=0.000000D+00 E= 1.950533D+00 + MO Center= 9.8D-01, 1.0D-06, 5.6D-05, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.098694 7 C s 79 -1.098677 8 C s + 57 -0.767029 7 C px 76 0.767029 8 C px + 104 -0.696406 9 F dxz 123 -0.696405 10 F dxz + 142 -0.696351 11 F dxz 161 -0.696351 12 F dxz + 66 0.520461 7 C dxz 85 0.520406 8 C dxz + + Vector 132 Occ=0.000000D+00 E= 1.953891D+00 + MO Center= 1.0D+00, 7.5D-08, 4.3D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.144858 9 F s 113 -1.144860 10 F s + 132 -1.143420 11 F s 151 1.143420 12 F s + 98 -1.012967 9 F s 117 1.012975 10 F s + 136 1.009920 11 F s 155 -1.009927 12 F s + 106 -0.646055 9 F dyz 125 -0.646053 10 F dyz + + Vector 133 Occ=0.000000D+00 E= 1.985203D+00 + MO Center= 9.4D-01, 1.5D-06, -1.5D-04, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 10.578986 7 C s 79 -10.579172 8 C s + 59 4.213583 7 C pz 78 4.213308 8 C pz + 56 -3.344209 7 C s 75 3.344224 8 C s + 63 -2.265624 7 C pz 82 -2.265641 8 C pz + 98 -1.979255 9 F s 117 -1.979256 10 F s + + Vector 134 Occ=0.000000D+00 E= 2.019930D+00 + MO Center= 9.2D-01, 1.2D-06, 1.4D-04, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.352900 9 F s 113 1.352899 10 F s + 132 1.352832 11 F s 151 1.352836 12 F s + 98 -0.776883 9 F s 117 -0.776878 10 F s + 136 -0.776443 11 F s 155 -0.776443 12 F s + 59 -0.761279 7 C pz 78 0.762701 8 C pz + + Vector 135 Occ=0.000000D+00 E= 2.041102D+00 + MO Center= -3.0D+00, 1.2D-07, -9.6D-06, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.178204 1 C dyz 37 -1.178230 2 C dyz + 39 -0.574306 3 H s 42 0.574306 4 H s + 45 0.574313 5 H s 48 -0.574313 6 H s + 41 0.557171 3 H s 44 -0.557171 4 H s + 47 -0.557178 5 H s 50 0.557179 6 H s + + Vector 136 Occ=0.000000D+00 E= 2.123352D+00 + MO Center= -2.9D+00, 4.3D-08, -1.3D-05, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.617358 1 C dzz 38 -0.617373 2 C dzz + 9 0.564426 1 C pz 28 -0.564436 2 C pz + 17 0.539552 1 C dyy 36 0.539563 2 C dyy + 2 0.444725 1 C s 21 0.444712 2 C s + 5 -0.315241 1 C pz 24 0.315225 2 C pz + + Vector 137 Occ=0.000000D+00 E= 2.157775D+00 + MO Center= 9.4D-01, -1.0D-06, -3.8D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 23.018527 7 C s 79 -23.019161 8 C s + 63 -5.015816 7 C pz 82 -5.016018 8 C pz + 10 -4.159008 1 C s 29 4.159209 2 C s + 59 -2.337920 7 C pz 78 -2.337971 8 C pz + 94 2.339422 9 F s 113 2.339412 10 F s + + Vector 138 Occ=0.000000D+00 E= 2.182642D+00 + MO Center= 1.0D+00, -1.5D-05, -1.1D-05, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.189153 9 F s 113 -1.189221 10 F s + 132 -1.189333 11 F s 151 1.189319 12 F s + 58 -0.751205 7 C py 77 -0.751425 8 C py + 90 -0.548599 9 F s 109 0.548625 10 F s + 128 0.548663 11 F s 147 -0.548656 12 F s + + Vector 139 Occ=0.000000D+00 E= 2.196309D+00 + MO Center= 7.8D-01, 1.6D-05, 4.2D-04, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.901962 9 F s 113 1.901931 10 F s + 132 1.901024 11 F s 151 1.901050 12 F s + 60 1.699066 7 C s 79 1.690251 8 C s + 98 -1.526842 9 F s 117 -1.526837 10 F s + 136 -1.526232 11 F s 155 -1.526238 12 F s + + Vector 140 Occ=0.000000D+00 E= 2.255613D+00 + MO Center= 9.9D-01, -1.5D-06, -1.6D-05, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.794620 9 F dxy 122 -0.794621 10 F dxy + 141 -0.794637 11 F dxy 160 0.794636 12 F dxy + 66 0.766856 7 C dxz 85 -0.766946 8 C dxz + 104 0.332056 9 F dxz 123 0.332057 10 F dxz + 142 -0.332043 11 F dxz 161 -0.332041 12 F dxz + + Vector 141 Occ=0.000000D+00 E= 2.290688D+00 + MO Center= 1.0D+00, 1.8D-06, 5.8D-05, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.509930 7 C py 77 -3.509851 8 C py + 94 -2.129103 9 F s 113 2.129101 10 F s + 132 -2.128945 11 F s 151 2.128954 12 F s + 62 -0.636639 7 C py 81 0.636620 8 C py + 90 0.633694 9 F s 109 -0.633694 10 F s + + Vector 142 Occ=0.000000D+00 E= 2.313738D+00 + MO Center= -3.0D+00, 1.2D-07, 1.9D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.915282 1 C s 29 -4.915268 2 C s + 60 -1.414650 7 C s 79 1.414644 8 C s + 6 -1.399693 1 C s 25 1.399677 2 C s + 13 -0.910598 1 C pz 32 -0.910603 2 C pz + 14 0.706124 1 C dxx 33 -0.706108 2 C dxx + + Vector 143 Occ=0.000000D+00 E= 2.360121D+00 + MO Center= 1.0D+00, 1.7D-06, -7.2D-05, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.070341 7 C dxy 84 1.070441 8 C dxy + 103 0.587153 9 F dxy 104 0.588149 9 F dxz + 122 0.587150 10 F dxy 123 -0.588148 10 F dxz + 141 0.587191 11 F dxy 142 0.588188 11 F dxz + 160 0.587192 12 F dxy 161 -0.588189 12 F dxz + + Vector 144 Occ=0.000000D+00 E= 2.386280D+00 + MO Center= -2.5D+00, 1.2D-08, 1.2D-05, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.135083 7 C s 75 -2.135043 8 C s + 16 -1.470130 1 C dxz 35 -1.470118 2 C dxz + 59 -1.203389 7 C pz 78 -1.203395 8 C pz + 60 -0.919061 7 C s 79 0.919054 8 C s + 10 0.776995 1 C s 29 -0.776992 2 C s + + Vector 145 Occ=0.000000D+00 E= 2.418532D+00 + MO Center= 4.6D-01, 1.2D-07, 2.8D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 5.979144 7 C s 75 -5.979052 8 C s + 59 -3.930000 7 C pz 78 -3.930016 8 C pz + 60 2.886590 7 C s 79 -2.886605 8 C s + 63 -0.859489 7 C pz 82 -0.859500 8 C pz + 10 -0.815306 1 C s 29 0.815311 2 C s + + Vector 146 Occ=0.000000D+00 E= 2.654044D+00 + MO Center= 1.0D+00, -4.6D-05, 7.3D-05, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.316813 7 C dxy 84 -1.316729 8 C dxy + 103 0.562148 9 F dxy 122 0.562253 10 F dxy + 141 -0.562209 11 F dxy 160 -0.562105 12 F dxy + 104 0.533004 9 F dxz 123 -0.533020 10 F dxz + 142 -0.532978 11 F dxz 161 0.532963 12 F dxz + + Vector 147 Occ=0.000000D+00 E= 2.654898D+00 + MO Center= 9.9D-01, 4.6D-05, 4.7D-05, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.480793 7 C dxz 85 1.480747 8 C dxz + 60 -0.937109 7 C s 79 0.937113 8 C s + 10 0.744506 1 C s 29 -0.744501 2 C s + 103 0.651450 9 F dxy 122 -0.651360 10 F dxy + 141 0.651322 11 F dxy 160 -0.651413 12 F dxy + + Vector 148 Occ=0.000000D+00 E= 2.712437D+00 + MO Center= -3.0D+00, 3.8D-08, 1.2D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.683040 1 C dyz 37 1.683022 2 C dyz + 12 -1.160604 1 C py 31 1.160598 2 C py + 41 0.823942 3 H s 44 -0.823943 4 H s + 47 0.823936 5 H s 50 -0.823936 6 H s + 39 -0.495002 3 H s 42 0.495002 4 H s + + Vector 149 Occ=0.000000D+00 E= 2.744277D+00 + MO Center= -3.0D+00, 2.6D-08, 9.7D-06, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.688916 1 C s 25 -2.688913 2 C s + 60 -2.602884 7 C s 79 2.602884 8 C s + 9 -1.574428 1 C pz 28 -1.574422 2 C pz + 19 1.155426 1 C dzz 38 -1.155415 2 C dzz + 5 -0.787625 1 C pz 24 -0.787629 2 C pz + + Vector 150 Occ=0.000000D+00 E= 2.771944D+00 + MO Center= 1.0D+00, 3.1D-07, -3.9D-05, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.614207 7 C s 75 1.614169 8 C s + 59 0.870492 7 C pz 78 -0.870568 8 C pz + 67 -0.619242 7 C dyy 86 -0.619279 8 C dyy + 94 -0.557138 9 F s 113 -0.557143 10 F s + 132 -0.557147 11 F s 151 -0.557153 12 F s + + Vector 151 Occ=0.000000D+00 E= 2.855472D+00 + MO Center= 1.0D+00, -1.4D-07, -8.6D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.022237 7 C py 77 -4.022307 8 C py + 94 -1.633500 9 F s 113 1.633503 10 F s + 132 -1.633526 11 F s 151 1.633529 12 F s + 98 -1.511976 9 F s 117 1.511978 10 F s + 136 -1.512042 11 F s 155 1.512041 12 F s + + Vector 152 Occ=0.000000D+00 E= 3.098305D+00 + MO Center= 9.9D-01, -6.7D-06, -1.6D-04, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.142258 7 C s 75 2.142831 8 C s + 94 -1.672583 9 F s 113 -1.672586 10 F s + 132 -1.672816 11 F s 151 -1.672795 12 F s + 59 1.045494 7 C pz 78 -1.045651 8 C pz + 96 0.917149 9 F py 115 -0.917152 10 F py + + Vector 153 Occ=0.000000D+00 E= 3.129736D+00 + MO Center= 1.0D+00, 6.8D-06, -2.9D-05, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.394014 7 C py 77 1.394107 8 C py + 68 1.256969 7 C dyz 87 -1.257149 8 C dyz + 94 -1.194291 9 F s 113 1.194275 10 F s + 132 1.194312 11 F s 151 -1.194330 12 F s + 54 0.934321 7 C py 73 0.934340 8 C py + + Vector 154 Occ=0.000000D+00 E= 3.235134D+00 + MO Center= 1.0D+00, 1.1D-07, 4.5D-05, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.943437 7 C s 75 -1.943439 8 C s + 59 -1.874344 7 C pz 78 -1.874337 8 C pz + 69 -0.963282 7 C dzz 88 0.963254 8 C dzz + 67 0.904121 7 C dyy 86 -0.904080 8 C dyy + 106 -0.580882 9 F dyz 125 0.580884 10 F dyz + + Vector 155 Occ=0.000000D+00 E= 3.266477D+00 + MO Center= 1.0D+00, -3.1D-07, 1.6D-04, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.141982 7 C s 75 -3.141675 8 C s + 60 -2.586503 7 C s 79 2.586448 8 C s + 59 1.637520 7 C pz 78 1.637362 8 C pz + 94 -1.583076 9 F s 113 -1.583075 10 F s + 132 1.582833 11 F s 151 1.582830 12 F s + + Vector 156 Occ=0.000000D+00 E= 3.423695D+00 + MO Center= 1.0D+00, 7.0D-07, 6.1D-05, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.317062 7 C py 77 -3.316972 8 C py + 68 2.121018 7 C dyz 87 2.120925 8 C dyz + 98 -1.615817 9 F s 117 1.615816 10 F s + 136 -1.615758 11 F s 155 1.615760 12 F s + 94 -1.253559 9 F s 113 1.253560 10 F s + + Vector 157 Occ=0.000000D+00 E= 4.178114D+00 + MO Center= -2.9D+00, -4.0D-09, -1.1D-04, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.108648 1 C s 21 2.108948 2 C s + 17 -1.321760 1 C dyy 36 -1.321958 2 C dyy + 14 -1.300474 1 C dxx 33 -1.300670 2 C dxx + 19 -1.245452 1 C dzz 38 -1.245718 2 C dzz + 6 1.204730 1 C s 25 1.205078 2 C s + + Vector 158 Occ=0.000000D+00 E= 4.274504D+00 + MO Center= -3.0D+00, -1.5D-09, 1.1D-04, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.841480 7 C s 79 -2.841483 8 C s + 6 -2.241209 1 C s 25 2.241031 2 C s + 2 -1.959988 1 C s 21 1.959667 2 C s + 19 1.712833 1 C dzz 38 -1.712645 2 C dzz + 17 1.285819 1 C dyy 36 -1.285619 2 C dyy + + Vector 159 Occ=0.000000D+00 E= 4.312515D+00 + MO Center= 9.4D-01, -2.5D-09, -3.7D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.846112 7 C s 71 1.846190 8 C s + 67 -1.570556 7 C dyy 86 -1.570660 8 C dyy + 69 -1.370056 7 C dzz 88 -1.370177 8 C dzz + 56 1.331148 7 C s 75 1.331263 8 C s + 64 -1.269741 7 C dxx 83 -1.269793 8 C dxx + + Vector 160 Occ=0.000000D+00 E= 4.731616D+00 + MO Center= 9.8D-01, -3.8D-09, 3.8D-05, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 7.829241 7 C s 79 -7.829230 8 C s + 56 -2.057051 7 C s 75 2.056982 8 C s + 69 1.901490 7 C dzz 88 -1.901406 8 C dzz + 10 -1.714960 1 C s 29 1.714948 2 C s + 67 1.671976 7 C dyy 86 -1.671879 8 C dyy + + Vector 161 Occ=0.000000D+00 E= 5.471110D+00 + MO Center= 1.0D+00, -2.4D-06, -1.3D-05, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.825445 9 F s 113 -6.825463 10 F s + 132 -6.825585 11 F s 151 6.825566 12 F s + 102 -1.939257 9 F dxx 121 1.939261 10 F dxx + 140 1.939286 11 F dxx 159 -1.939282 12 F dxx + 90 -1.866249 9 F s 109 1.866254 10 F s + + Vector 162 Occ=0.000000D+00 E= 5.662939D+00 + MO Center= 8.3D-01, 2.4D-06, -4.9D-05, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.683767 9 F s 113 7.683749 10 F s + 132 7.684067 11 F s 151 7.684080 12 F s + 98 -2.773469 9 F s 117 -2.773465 10 F s + 136 -2.773585 11 F s 155 -2.773588 12 F s + 60 2.754916 7 C s 79 2.756196 8 C s + + Vector 163 Occ=0.000000D+00 E= 6.042499D+00 + MO Center= 9.5D-01, -4.3D-07, 5.2D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 31.217589 7 C s 79 -31.217483 8 C s + 94 7.798360 9 F s 113 7.798366 10 F s + 132 -7.798059 11 F s 151 -7.798055 12 F s + 63 -6.747226 7 C pz 82 -6.747206 8 C pz + 10 -5.058821 1 C s 29 5.058790 2 C s + + Vector 164 Occ=0.000000D+00 E= 6.793959D+00 + MO Center= 1.0D+00, 4.9D-07, 1.5D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 9.740394 9 F s 113 -9.740391 10 F s + 132 9.740313 11 F s 151 -9.740318 12 F s + 58 -6.157235 7 C py 77 6.157227 8 C py + 90 -2.559480 9 F s 109 2.559480 10 F s + 128 -2.559459 11 F s 147 2.559460 12 F s + alpha - beta orbital overlaps ----------------------------- @@ -4136,8 +7736,8 @@ File balance: exchanges= 1 moved= 192 time= 4.3 -------------------------- Expectation value of S2: -------------------------- - = -0.0000 (Exact = 0.0000) - + = 0.0000 (Exact = 0.0000) + center of mass -------------- @@ -4145,59 +7745,47 @@ File balance: exchanges= 1 moved= 192 time= 4.3 moments of inertia (a.u.) ------------------ - 961.971679510201 0.000000000000 0.000000000000 - 0.000000000000 1869.987145426347 0.000000000000 - 0.000000000000 0.000000000000 1593.877051449346 - + 961.971679510199 0.000000000000 0.000000000000 + 0.000000000000 1869.987145426345 0.000000000000 + 0.000000000000 0.000000000000 1593.877051449344 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -32.000000 -32.000000 64.000000 - - 1 1 0 0 -0.050884 -0.025442 -0.025442 0.000000 + + 1 1 0 0 -0.050884 -0.025442 -0.025442 -0.000000 1 0 1 0 0.000005 0.000003 0.000003 0.000000 1 0 0 1 0.000349 0.000175 0.000175 0.000000 - + 2 2 0 0 -33.693980 -359.669164 -359.669164 685.644348 2 1 1 0 0.000006 0.000003 0.000003 0.000000 2 1 0 1 -0.000095 -0.000047 -0.000047 0.000000 2 0 2 0 -33.770039 -101.288504 -101.288504 168.806968 2 0 1 1 -0.000022 -0.000011 -0.000011 0.000000 2 0 0 2 -33.605389 -170.123374 -170.123374 306.641359 + + + Parallel integral file used 1061 records with 0 large values ------------------------------------------------------------- -EAF file 0: "./cdft456.aoints.0" size=278396928 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 723 8 0 3901 3901 - data(b): 3.79e+08 4.19e+06 0.00e+00 2.05e+09 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - Parallel integral file used 1060 records with 0 large values - - - Task times cpu: 37.8s wall: 41.5s - - + Task times cpu: 8.0s wall: 8.0s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + C2F4 C2H4 with displacement: 04.00 Angstroms - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -4210,7 +7798,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4226,10 +7814,10 @@ rate(mb/s): 0.00e+00 0.00e+00 This is a Direct SCF calculation. AO basis - number of functions: 164 number of shells: 76 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -4238,7 +7826,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -4252,13 +7840,13 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 572 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -4267,19 +7855,19 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start N/A start dE off: 2 iters N/A 50 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - + Schwarz screening/accCoul: 1.00D-08 + Fragment Molecular Orbital Initial Guess ---------------------------------------- - + title C2F4 C2H4 with displacement: 04.00 Angstroms basis ao basis scftype dft @@ -4300,10 +7888,10 @@ rate(mb/s): 0.00e+00 0.00e+00 nopen 24 nvirtual 90 - + Fragment Molecular Orbital Initial Guess ---------------------------------------- - + title C2F4 C2H4 with displacement: 04.00 Angstroms basis ao basis scftype dft @@ -4324,295 +7912,347 @@ rate(mb/s): 0.00e+00 0.00e+00 nopen 24 nvirtual 90 - Time after variat. SCF: 44.3 - Time prior to 1st pass: 44.3 + Time after variat. SCF: 9.8 + Time prior to 1st pass: 9.8 - Kinetic energy = 562.113746175478 + Kinetic energy = 562.113746850144 + Local filesystem for scratch_dir Grid_pts file = ./cdft456.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 46 Max. recs in file = 506625431 + Max. records in memory = 24 Max. recs in file = 3148738 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 5.90 5895540 - Stack Space remaining (MW): 13.11 13105388 + Heap Space remaining (MW): 25.88 25877948 + Stack Space remaining (MW): 26.21 26212588 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -549.6549124859 -9.20D+02 2.01D-02 2.87D+00 52.2 + d= 0,ls=0.0,diis 1 -549.6549125231 -9.20D+02 2.01D-02 2.87D+00 11.8 2.13D-02 2.87D+00 - Kinetic energy = 540.681073160570 + Kinetic energy = 540.681068397546 CDFT multipliers: - 1 0.0176850293 - 2 -0.0760799707 - 3 -0.0176850293 - 4 0.0760799707 + 1 0.0176849038 + 2 -0.0760799460 + 3 -0.0176849038 + 4 0.0760799460 iter = 12 - d= 0,ls=0.0,diis 2 -552.0773248632 -2.42D+00 9.54D-03 4.95D+00 60.1 + d= 0,ls=0.0,diis 2 -552.0773245172 -2.42D+00 9.54D-03 4.95D+00 13.8 4.45D-02 4.76D+00 - Kinetic energy = 550.965087156954 + Kinetic energy = 550.965085734236 CDFT multipliers: - 1 0.1189444091 - 2 -0.1048863864 - 3 -0.1189444091 - 4 0.1048863864 + 1 0.1189443769 + 2 -0.1048863851 + 3 -0.1189443769 + 4 0.1048863851 iter = 16 - d= 0,ls=0.0,diis 3 -553.6461805587 -1.57D+00 3.01D-03 3.36D-01 67.6 + d= 0,ls=0.0,diis 3 -553.6461805691 -1.57D+00 3.01D-03 3.36D-01 15.6 2.76D-02 3.35D-01 - Kinetic energy = 550.239657154972 + Kinetic energy = 550.239658134217 CDFT multipliers: - 1 0.1483356438 - 2 -0.1063669355 - 3 -0.1483356438 - 4 0.1063669355 + 1 0.1483356782 + 2 -0.1063669518 + 3 -0.1483356782 + 4 0.1063669518 iter = 10 - d= 0,ls=0.0,diis 4 -553.7691075435 -1.23D-01 1.14D-03 1.94D-02 74.6 + d= 0,ls=0.0,diis 4 -553.7691075039 -1.23D-01 1.14D-03 1.94D-02 17.2 1.25D-02 1.96D-02 - Kinetic energy = 549.617897504210 + Kinetic energy = 549.617897662769 CDFT multipliers: - 1 0.1369600063 - 2 -0.1067682275 - 3 -0.1369600063 - 4 0.1067682275 + 1 0.1369600073 + 2 -0.1067682280 + 3 -0.1369600073 + 4 0.1067682280 iter = 3 - d= 0,ls=0.0,diis 5 -553.7765901575 -7.48D-03 2.94D-04 3.06D-03 81.5 + d= 0,ls=0.0,diis 5 -553.7765901533 -7.48D-03 2.94D-04 3.06D-03 18.9 1.23D-02 2.77D-03 - Kinetic energy = 549.857699450088 + Kinetic energy = 549.857699431145 CDFT multipliers: - 1 0.1404727857 - 2 -0.1090845840 - 3 -0.1404727857 - 4 0.1090845840 + 1 0.1404727881 + 2 -0.1090845853 + 3 -0.1404727881 + 4 0.1090845853 iter = 3 - d= 0,ls=0.0,diis 6 -553.7776452578 -1.06D-03 1.24D-04 6.50D-04 88.5 + d= 0,ls=0.0,diis 6 -553.7776452548 -1.06D-03 1.24D-04 6.50D-04 20.5 7.52D-03 6.40D-04 - Kinetic energy = 549.832777156577 + Kinetic energy = 549.832777110413 CDFT multipliers: - 1 0.1412463547 - 2 -0.1100686981 - 3 -0.1412463547 - 4 0.1100686981 + 1 0.1412463553 + 2 -0.1100686984 + 3 -0.1412463553 + 4 0.1100686984 iter = 3 - d= 0,ls=0.0,diis 7 -553.7778697156 -2.24D-04 6.22D-05 6.25D-05 95.5 + d= 0,ls=0.0,diis 7 -553.7778697125 -2.24D-04 6.22D-05 6.25D-05 22.2 4.65D-03 7.34D-05 - Kinetic energy = 549.817999708009 + Kinetic energy = 549.817999716690 CDFT multipliers: - 1 0.1413129265 - 2 -0.1106044935 - 3 -0.1413129265 - 4 0.1106044935 + 1 0.1413129272 + 2 -0.1106044943 + 3 -0.1413129272 + 4 0.1106044943 iter = 3 - d= 0,ls=0.0,diis 8 -553.7779137270 -4.40D-05 3.14D-05 1.91D-05 102.6 + d= 0,ls=0.0,diis 8 -553.7779137240 -4.40D-05 3.14D-05 1.91D-05 23.9 2.71D-03 2.20D-05 - Kinetic energy = 549.816332659994 + Kinetic energy = 549.816332679389 CDFT multipliers: - 1 0.1414316048 - 2 -0.1109405505 - 3 -0.1414316048 - 4 0.1109405505 + 1 0.1414316053 + 2 -0.1109405510 + 3 -0.1414316053 + 4 0.1109405510 iter = 3 - d= 0,ls=0.0,diis 9 -553.7779368825 -2.32D-05 3.45D-05 3.22D-06 109.5 + d= 0,ls=0.0,diis 9 -553.7779368796 -2.32D-05 3.45D-05 3.22D-06 25.5 8.62D-04 3.32D-06 - Kinetic energy = 549.818112982652 + Kinetic energy = 549.818112982523 CDFT multipliers: - 1 0.1416787826 - 2 -0.1113555201 - 3 -0.1416787826 - 4 0.1113555201 + 1 0.1416787829 + 2 -0.1113555206 + 3 -0.1416787829 + 4 0.1113555206 iter = 2 - d= 0,ls=0.0,diis 10 -553.7779541491 -1.73D-05 3.56D-05 7.87D-07 116.4 + d= 0,ls=0.0,diis 10 -553.7779541462 -1.73D-05 3.56D-05 7.87D-07 27.1 1.46D-03 1.04D-06 - Kinetic energy = 549.816684153474 + Kinetic energy = 549.816684161895 CDFT multipliers: - 1 0.1418082482 - 2 -0.1116098639 - 3 -0.1418082482 - 4 0.1116098639 + 1 0.1418082485 + 2 -0.1116098645 + 3 -0.1418082485 + 4 0.1116098645 iter = 2 - d= 0,ls=0.0,diis 11 -553.7779668513 -1.27D-05 3.19D-05 8.24D-07 123.3 + d= 0,ls=0.0,diis 11 -553.7779668484 -1.27D-05 3.19D-05 8.24D-07 28.7 1.39D-03 9.28D-07 - Kinetic energy = 549.816312654276 + Kinetic energy = 549.816312661759 CDFT multipliers: - 1 0.1418535081 - 2 -0.1117460422 - 3 -0.1418535081 - 4 0.1117460422 + 1 0.1418535083 + 2 -0.1117460430 + 3 -0.1418535083 + 4 0.1117460430 iter = 2 - d= 0,ls=0.0,diis 12 -553.7779753919 -8.54D-06 8.00D-05 3.91D-07 130.2 + d= 0,ls=0.0,diis 12 -553.7779753890 -8.54D-06 8.00D-05 3.91D-07 30.3 4.06D-03 4.50D-07 - Kinetic energy = 549.817106276159 + Kinetic energy = 549.817106272563 CDFT multipliers: - 1 0.1418710502 - 2 -0.1118926449 - 3 -0.1418710502 - 4 0.1118926449 + 1 0.1418710504 + 2 -0.1118926456 + 3 -0.1418710504 + 4 0.1118926456 iter = 2 - d= 0,ls=0.0,diis 13 -553.7779882301 -1.28D-05 2.33D-05 1.87D-07 137.2 + d= 0,ls=0.0,diis 13 -553.7779882272 -1.28D-05 2.33D-05 1.87D-07 32.0 1.39D-03 1.77D-07 - Kinetic energy = 549.815946734280 + Kinetic energy = 549.815946736398 CDFT multipliers: - 1 0.1418581173 - 2 -0.1118453525 - 3 -0.1418581173 - 4 0.1118453525 + 1 0.1418581174 + 2 -0.1118453530 + 3 -0.1418581174 + 4 0.1118453530 iter = 2 - d= 0,ls=0.0,diis 14 -553.7779899127 -1.68D-06 2.26D-05 4.14D-08 144.1 + d= 0,ls=0.0,diis 14 -553.7779899098 -1.68D-06 2.26D-05 4.14D-08 33.6 1.49D-03 4.53D-08 - Kinetic energy = 549.815466728675 + Kinetic energy = 549.815466731489 CDFT multipliers: - 1 0.1418291260 - 2 -0.1118081568 - 3 -0.1418291260 - 4 0.1118081568 + 1 0.1418291261 + 2 -0.1118081575 + 3 -0.1418291261 + 4 0.1118081575 iter = 2 - d= 0,ls=0.0,diis 15 -553.7779907135 -8.01D-07 6.05D-06 1.78D-08 151.0 + d= 0,ls=0.0,diis 15 -553.7779907106 -8.01D-07 6.05D-06 1.78D-08 35.2 5.08D-04 1.36D-08 - Kinetic energy = 549.815886484231 + Kinetic energy = 549.815886487945 CDFT multipliers: - 1 0.1418216896 - 2 -0.1117962456 - 3 -0.1418216896 - 4 0.1117962456 + 1 0.1418216898 + 2 -0.1117962462 + 3 -0.1418216898 + 4 0.1117962462 iter = 2 - d= 0,ls=0.0,diis 16 -553.7779907984 -8.48D-08 2.14D-06 3.54D-09 157.9 + d= 0,ls=0.0,diis 16 -553.7779907955 -8.48D-08 2.14D-06 3.54D-09 36.8 2.52D-04 3.70D-09 - Kinetic energy = 549.815519384623 + Kinetic energy = 549.815519386652 CDFT multipliers: - 1 0.1418177103 - 2 -0.1117841637 - 3 -0.1418177103 - 4 0.1117841637 + 1 0.1418177105 + 2 -0.1117841643 + 3 -0.1418177105 + 4 0.1117841643 iter = 1 - d= 0,ls=0.0,diis 17 -553.7779909878 -1.89D-07 1.80D-06 1.50D-09 164.8 + d= 0,ls=0.0,diis 17 -553.7779909849 -1.89D-07 1.80D-06 1.50D-09 38.4 1.79D-04 1.42D-09 - Kinetic energy = 549.815587302539 + Kinetic energy = 549.815587306952 CDFT multipliers: - 1 0.1418174074 - 2 -0.1117836263 - 3 -0.1418174074 - 4 0.1117836263 + 1 0.1418174076 + 2 -0.1117836268 + 3 -0.1418174076 + 4 0.1117836268 iter = 1 - d= 0,ls=0.0,diis 18 -553.7779909851 2.72D-09 9.61D-07 4.07D-10 171.7 + d= 0,ls=0.0,diis 18 -553.7779909822 2.71D-09 9.61D-07 4.07D-10 40.0 8.11D-05 5.27D-10 - Kinetic energy = 549.815660350844 + Kinetic energy = 549.815660353825 CDFT multipliers: - 1 0.1418172051 - 2 -0.1117849675 - 3 -0.1418172051 - 4 0.1117849675 + 1 0.1418172052 + 2 -0.1117849680 + 3 -0.1418172052 + 4 0.1117849680 iter = 2 - d= 0,ls=0.0,diis 19 -553.7779908282 1.57D-07 5.59D-07 2.32D-10 178.6 + d= 0,ls=0.0,diis 19 -553.7779908253 1.57D-07 5.59D-07 2.32D-10 41.6 2.45D-05 2.57D-10 - Kinetic energy = 549.815584531641 + Kinetic energy = 549.815584534673 CDFT multipliers: - 1 0.1418189584 - 2 -0.1117873275 - 3 -0.1418189584 - 4 0.1117873275 + 1 0.1418189585 + 2 -0.1117873281 + 3 -0.1418189585 + 4 0.1117873281 iter = 1 - d= 0,ls=0.0,diis 20 -553.7779906516 1.77D-07 8.53D-07 1.55D-10 185.5 + d= 0,ls=0.0,diis 20 -553.7779906487 1.77D-07 8.53D-07 1.55D-10 43.2 5.46D-05 1.84D-10 - Kinetic energy = 549.815611336519 + Kinetic energy = 549.815611340076 CDFT multipliers: - 1 0.1418182415 - 2 -0.1117874081 - 3 -0.1418182415 - 4 0.1117874081 + 1 0.1418182416 + 2 -0.1117874087 + 3 -0.1418182416 + 4 0.1117874087 iter = 2 - d= 0,ls=0.0,diis 21 -553.7779908321 -1.81D-07 2.69D-07 6.59D-11 192.4 + d= 0,ls=0.0,diis 21 -553.7779908292 -1.81D-07 2.69D-07 6.59D-11 44.8 6.65D-06 6.07D-11 - Kinetic energy = 549.815620185632 + Kinetic energy = 549.815620189206 CDFT final multipliers - 1 0.1418185737 - 2 -0.1117875392 - 3 -0.1418185737 - 4 0.1117875392 + 1 0.1418185738 + 2 -0.1117875398 + 3 -0.1418185738 + 4 0.1117875398 - Total DFT energy = -553.777990832392 - One electron energy = -1498.511831680608 - Coulomb energy = 639.154619349609 - Exchange-Corr. energy = -64.741094163839 + Total DFT energy = -553.777990829529 + One electron energy = -1498.511831677354 + Coulomb energy = 639.154619345784 + Exchange-Corr. energy = -64.741094160405 Nuclear repulsion energy = 370.320315662446 - Numeric. integr. density = 64.000037274841 - - Total iterative time = 154.9s + Numeric. integr. density = 64.000037269154 + Total iterative time = 36.5s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + + Vector 1 Occ=1.000000D+00 E=-2.475212D+01 + MO Center= 1.0D+00, 1.0D+00, 3.6D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.693858 9 F s 146 -0.677379 12 F s + 108 0.155276 10 F s 127 -0.144687 11 F s + + Vector 2 Occ=1.000000D+00 E=-2.475212D+01 + MO Center= 1.0D+00, 8.6D-01, -1.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 0.679226 12 F s 89 0.643281 9 F s + 108 0.269320 10 F s 127 0.194047 11 F s + + Vector 3 Occ=1.000000D+00 E=-2.475212D+01 + MO Center= 1.0D+00, -9.9D-01, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.699715 10 F s 127 -0.668262 11 F s + 89 -0.197733 9 F s 146 0.100750 12 F s + + Vector 4 Occ=1.000000D+00 E=-2.475211D+01 + MO Center= 1.0D+00, -8.7D-01, -1.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.692957 11 F s 108 0.631750 10 F s + 146 -0.234544 12 F s 89 -0.225845 9 F s + + Vector 5 Occ=1.000000D+00 E=-1.040966D+01 + MO Center= -3.0D+00, 1.2D-09, -1.1D-05, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701747 1 C s 20 0.701759 2 C s + 2 0.035646 1 C s 21 0.035646 2 C s + + Vector 6 Occ=1.000000D+00 E=-1.040870D+01 + MO Center= -3.0D+00, 1.2D-09, 1.1D-05, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702066 1 C s 20 -0.702054 2 C s + 2 0.036124 1 C s 21 -0.036123 2 C s + + Vector 7 Occ=1.000000D+00 E=-1.035837D+01 + MO Center= 1.0D+00, 3.8D-09, -4.9D-04, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.701920 7 C s 70 0.702436 8 C s + 52 0.034518 7 C s 71 0.034544 8 C s + Vector 8 Occ=1.000000D+00 E=-1.035744D+01 MO Center= 1.0D+00, 3.7D-09, 4.9D-04, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.702755 7 C s 70 -0.702239 8 C s - + 52 0.035240 7 C s 71 -0.035215 8 C s + Vector 9 Occ=1.000000D+00 E=-1.299692D+00 - MO Center= 1.0D+00, 1.3D-04, 8.9D-05, r^2= 2.8D+00 + MO Center= 1.0D+00, 1.3D-04, 9.0D-05, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 0.236630 9 F s 109 0.236596 10 F s 128 0.236578 11 F s 147 0.236614 12 F s 94 0.212462 9 F s 113 0.212432 10 F s 132 0.212416 11 F s 151 0.212447 12 F s - + 52 0.131192 7 C s 71 0.131184 8 C s + Vector 10 Occ=1.000000D+00 E=-1.285798D+00 MO Center= 1.0D+00, 1.4D-04, -8.9D-05, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.244490 7 C s 79 -0.244492 8 C s 90 0.244189 9 F s 109 0.244152 10 F s - 128 -0.244168 11 F s 147 -0.244206 12 F s + 128 -0.244168 11 F s 147 -0.244207 12 F s 94 0.219513 9 F s 113 0.219476 10 F s 132 -0.219490 11 F s 151 -0.219529 12 F s - + Vector 11 Occ=1.000000D+00 E=-1.244014D+00 MO Center= 1.0D+00, -1.3D-04, 1.1D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4621,16 +8261,18 @@ rate(mb/s): 0.00e+00 0.00e+00 128 -0.259094 11 F s 147 0.259061 12 F s 94 0.225218 9 F s 113 -0.225245 10 F s 132 -0.225223 11 F s 151 0.225194 12 F s - + 54 0.112904 7 C py 73 0.112895 8 C py + Vector 12 Occ=1.000000D+00 E=-1.233501D+00 MO Center= 1.0D+00, -1.4D-04, -1.1D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.262025 9 F s 113 -0.262055 10 F s - 132 0.262075 11 F s 151 -0.262044 12 F s + 132 0.262076 11 F s 151 -0.262044 12 F s 90 0.258241 9 F s 109 -0.258276 10 F s 128 0.258300 11 F s 147 -0.258264 12 F s - + 89 -0.115998 9 F s 108 0.116014 10 F s + Vector 13 Occ=1.000000D+00 E=-9.830535D-01 MO Center= -3.0D+00, 1.6D-06, 1.7D-07, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4638,7 +8280,9 @@ rate(mb/s): 0.00e+00 0.00e+00 2 0.327815 1 C s 21 0.327815 2 C s 6 0.238051 1 C s 25 0.238051 2 C s 1 -0.163059 1 C s 20 -0.163059 2 C s - + 5 -0.137040 1 C pz 24 0.137040 2 C pz + 39 0.070377 3 H s 42 0.070377 4 H s + Vector 14 Occ=1.000000D+00 E=-7.947177D-01 MO Center= 9.9D-01, 1.4D-05, 4.1D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4646,7 +8290,9 @@ rate(mb/s): 0.00e+00 0.00e+00 52 0.293452 7 C s 71 0.293451 8 C s 56 0.210062 7 C s 75 0.210060 8 C s 55 -0.204594 7 C pz 74 0.204594 8 C pz - + 51 -0.141528 7 C s 70 -0.141528 8 C s + 94 -0.122505 9 F s 113 -0.122502 10 F s + Vector 15 Occ=1.000000D+00 E=-7.592648D-01 MO Center= -3.0D+00, 3.3D-06, 3.5D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4654,7 +8300,9 @@ rate(mb/s): 0.00e+00 0.00e+00 6 0.321620 1 C s 25 -0.321620 2 C s 2 0.273586 1 C s 21 -0.273586 2 C s 5 0.178872 1 C pz 24 0.178872 2 C pz - + 60 -0.147721 7 C s 79 0.147721 8 C s + 39 0.140635 3 H s 42 0.140634 4 H s + Vector 16 Occ=1.000000D+00 E=-6.532945D-01 MO Center= 1.0D+00, 7.8D-05, 1.8D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4664,19 +8312,27 @@ rate(mb/s): 0.00e+00 0.00e+00 130 0.234184 11 F py 149 -0.234204 12 F py 52 -0.194098 7 C s 71 0.194099 8 C s 56 -0.173781 7 C s 75 0.173782 8 C s - + Vector 17 Occ=1.000000D+00 E=-6.501227D-01 - MO Center= -3.0D+00, 5.2D-06, 3.4D-07, r^2= 1.7D+00 + MO Center= -3.0D+00, 5.2D-06, 3.5D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.366538 1 C py 23 0.366538 2 C py - + 8 0.147173 1 C py 27 0.147173 2 C py + 39 0.147558 3 H s 42 -0.147556 4 H s + 45 -0.147556 5 H s 48 0.147558 6 H s + 40 0.052329 3 H s 43 -0.052326 4 H s + Vector 18 Occ=1.000000D+00 E=-6.134878D-01 MO Center= -3.0D+00, -4.8D-06, -3.6D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.431398 1 C pz 24 -0.431398 2 C pz - + 39 0.129506 3 H s 42 0.129509 4 H s + 45 0.129509 5 H s 48 0.129506 6 H s + 9 0.127210 1 C pz 28 -0.127210 2 C pz + 40 0.073543 3 H s 43 0.073542 4 H s + Vector 19 Occ=1.000000D+00 E=-6.082471D-01 MO Center= 1.0D+00, 4.0D-04, -1.9D-05, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4684,7 +8340,9 @@ rate(mb/s): 0.00e+00 0.00e+00 55 0.287664 7 C pz 74 -0.287666 8 C pz 92 -0.257696 9 F py 111 0.257572 10 F py 130 0.257575 11 F py 149 -0.257700 12 F py - + 96 -0.137870 9 F py 115 0.137807 10 F py + 134 0.137809 11 F py 153 -0.137872 12 F py + Vector 20 Occ=1.000000D+00 E=-6.022076D-01 MO Center= 1.0D+00, -3.7D-04, 3.0D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4694,19 +8352,19 @@ rate(mb/s): 0.00e+00 0.00e+00 131 -0.211716 11 F pz 150 0.211727 12 F pz 92 -0.170488 9 F py 111 -0.170660 10 F py 130 -0.170657 11 F py 149 -0.170482 12 F py - + Vector 21 Occ=1.000000D+00 E=-5.592808D-01 MO Center= 1.0D+00, -6.0D-05, -2.9D-05, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.228552 7 C py 73 -0.228558 8 C py + 54 0.228552 7 C py 73 -0.228559 8 C py 92 -0.217173 9 F py 111 -0.217192 10 F py 130 0.217197 11 F py 149 0.217176 12 F py 93 -0.209833 9 F pz 112 0.209832 10 F pz 131 0.209836 11 F pz 150 -0.209838 12 F pz - + Vector 22 Occ=1.000000D+00 E=-5.469414D-01 - MO Center= 9.7D-01, 7.2D-05, 4.1D-05, r^2= 2.8D+00 + MO Center= 9.7D-01, 7.3D-05, 4.1D-05, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.257935 9 F px 110 0.257909 10 F px @@ -4714,16 +8372,17 @@ rate(mb/s): 0.00e+00 0.00e+00 53 0.241715 7 C px 72 0.241709 8 C px 95 0.155991 9 F px 114 0.155974 10 F px 133 0.155968 11 F px 152 0.155985 12 F px - + Vector 23 Occ=1.000000D+00 E=-5.223520D-01 - MO Center= -3.0D+00, -1.7D-06, -1.4D-07, r^2= 2.2D+00 + MO Center= -3.0D+00, -1.6D-06, -1.5D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.348806 1 C py 23 -0.348806 2 C py 8 0.195892 1 C py 27 -0.195892 2 C py 39 0.193065 3 H s 42 -0.193066 4 H s 45 0.193066 5 H s 48 -0.193066 6 H s - + 40 0.109657 3 H s 43 -0.109654 4 H s + Vector 24 Occ=1.000000D+00 E=-5.040218D-01 MO Center= 9.9D-01, 1.5D-04, -3.8D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4733,14 +8392,16 @@ rate(mb/s): 0.00e+00 0.00e+00 95 0.188587 9 F px 114 0.188556 10 F px 133 -0.188560 11 F px 152 -0.188593 12 F px 60 -0.176614 7 C s 79 0.176617 8 C s - + Vector 25 Occ=1.000000D+00 E=-4.986804D-01 MO Center= -3.0D+00, 1.2D-06, -1.4D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.442642 1 C px 22 0.442642 2 C px 7 0.237601 1 C px 26 0.237600 2 C px - + 16 -0.046983 1 C dxz 35 0.046983 2 C dxz + 10 -0.032811 1 C s 29 -0.032813 2 C s + Vector 26 Occ=1.000000D+00 E=-4.763154D-01 MO Center= 1.0D+00, 1.3D-04, 3.7D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4750,25 +8411,27 @@ rate(mb/s): 0.00e+00 0.00e+00 60 -0.203236 7 C s 79 0.203237 8 C s 97 0.187985 9 F pz 116 0.187965 10 F pz 135 0.187959 11 F pz 154 0.187979 12 F pz - + Vector 27 Occ=1.000000D+00 E=-4.557615D-01 MO Center= 9.9D-01, -5.8D-05, 3.1D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.336212 9 F px 110 -0.336228 10 F px + 91 0.336213 9 F px 110 -0.336228 10 F px 129 -0.336151 11 F px 148 0.336134 12 F px 95 0.211354 9 F px 114 -0.211362 10 F px 133 -0.211313 11 F px 152 0.211304 12 F px - + 99 0.050473 9 F px 118 -0.050472 10 F px + Vector 28 Occ=1.000000D+00 E=-4.494073D-01 MO Center= 1.0D+00, -1.5D-04, -3.2D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.340739 9 F px 110 -0.340783 10 F px + 91 0.340738 9 F px 110 -0.340783 10 F px 129 0.340861 11 F px 148 -0.340816 12 F px - 95 0.215882 9 F px 114 -0.215908 10 F px + 95 0.215881 9 F px 114 -0.215908 10 F px 133 0.215957 11 F px 152 -0.215930 12 F px - + 99 0.044243 9 F px 118 -0.044245 10 F px + Vector 29 Occ=1.000000D+00 E=-4.447225D-01 MO Center= 1.0D+00, 7.1D-04, 7.5D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4777,18 +8440,18 @@ rate(mb/s): 0.00e+00 0.00e+00 130 0.274005 11 F py 149 0.274034 12 F py 93 -0.202355 9 F pz 112 0.202026 10 F pz 131 -0.202015 11 F pz 150 0.202341 12 F pz - 96 0.170840 9 F py 115 0.170817 10 F py - + 96 0.170841 9 F py 115 0.170817 10 F py + Vector 30 Occ=1.000000D+00 E=-4.396592D-01 MO Center= 1.0D+00, -7.5D-04, -3.9D-05, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.313234 9 F pz 112 0.313452 10 F pz + 93 0.313233 9 F pz 112 0.313452 10 F pz 131 -0.313460 11 F pz 150 -0.313246 12 F pz 97 0.197222 9 F pz 116 0.197361 10 F pz 135 -0.197365 11 F pz 154 -0.197230 12 F pz 55 -0.192257 7 C pz 74 0.192256 8 C pz - + Vector 31 Occ=1.000000D+00 E=-4.246749D-01 MO Center= 1.0D+00, -1.5D-04, -7.2D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4798,7 +8461,7 @@ rate(mb/s): 0.00e+00 0.00e+00 92 0.248088 9 F py 111 0.248108 10 F py 130 -0.248124 11 F py 149 -0.248102 12 F py 97 -0.160440 9 F pz 116 0.160463 10 F pz - + Vector 32 Occ=1.000000D+00 E=-2.478602D-01 MO Center= 9.8D-01, -1.2D-05, 8.3D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4808,7 +8471,7 @@ rate(mb/s): 0.00e+00 0.00e+00 91 -0.226899 9 F px 110 -0.226906 10 F px 129 -0.226904 11 F px 148 -0.226897 12 F px 95 -0.161395 9 F px 114 -0.161399 10 F px - + Vector 33 Occ=0.000000D+00 E=-1.924547D-01 MO Center= -3.0D+00, 3.7D-07, -5.1D-07, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4816,7 +8479,9 @@ rate(mb/s): 0.00e+00 0.00e+00 7 0.486856 1 C px 26 -0.486857 2 C px 3 0.481549 1 C px 22 -0.481550 2 C px 11 0.216901 1 C px 30 -0.216900 2 C px - + 10 -0.139037 1 C s 29 0.139037 2 C s + 60 -0.064618 7 C s 79 0.064618 8 C s + Vector 34 Occ=0.000000D+00 E=-5.653408D-02 MO Center= -3.5D+00, 2.3D-04, 2.5D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4826,57 +8491,57 @@ rate(mb/s): 0.00e+00 0.00e+00 47 -0.556756 5 H s 50 -0.556859 6 H s 6 0.549675 1 C s 25 0.549663 2 C s 13 0.319153 1 C pz 32 -0.319150 2 C pz - + Vector 35 Occ=0.000000D+00 E=-3.084231D-02 MO Center= -2.9D+00, -1.7D-04, 1.6D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.921917 3 H s 44 -0.921951 4 H s + 41 0.921918 3 H s 44 -0.921952 4 H s 47 -0.921920 5 H s 50 0.921895 6 H s 40 0.400985 3 H s 43 -0.401008 4 H s - 46 -0.401003 5 H s 49 0.400984 6 H s + 46 -0.401003 5 H s 49 0.400983 6 H s 8 -0.332775 1 C py 27 -0.332771 2 C py - + Vector 36 Occ=0.000000D+00 E=-2.562105D-02 MO Center= -3.1D+00, 8.1D-05, 7.7D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.557528 1 C s 29 -1.557542 2 C s + 10 1.557527 1 C s 29 -1.557542 2 C s 60 1.408725 7 C s 79 -1.408741 8 C s 6 0.843241 1 C s 25 -0.843255 2 C s 41 -0.819422 3 H s 44 -0.819298 4 H s 47 0.819314 5 H s 50 0.819428 6 H s - + Vector 37 Occ=0.000000D+00 E= 1.609353D-03 MO Center= -4.4D-01, 3.3D-04, 1.4D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.941324 7 C s 79 0.942335 8 C s - 63 0.468393 7 C pz 82 -0.468061 8 C pz + 60 0.941323 7 C s 79 0.942336 8 C s + 63 0.468394 7 C pz 82 -0.468060 8 C pz 98 -0.412672 9 F s 117 -0.412533 10 F s 136 -0.412516 11 F s 155 -0.412655 12 F s 56 0.280327 7 C s 75 0.280310 8 C s - + Vector 38 Occ=0.000000D+00 E= 1.087268D-02 MO Center= -3.5D+00, 3.7D-05, 1.7D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.401415 1 C s 29 1.401386 2 C s - 60 1.340661 7 C s 79 1.341078 8 C s + 60 1.340661 7 C s 79 1.341079 8 C s 41 -0.807168 3 H s 44 -0.807180 4 H s 47 -0.807164 5 H s 50 -0.807157 6 H s 11 -0.775084 1 C px 30 -0.775087 2 C px - + Vector 39 Occ=0.000000D+00 E= 2.428158D-02 MO Center= -8.0D-02, 1.4D-04, -1.8D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 12.121802 7 C s 79 -12.121711 8 C s - 63 -4.006310 7 C pz 82 -4.006211 8 C pz - 10 -2.939379 1 C s 29 2.939475 2 C s - 13 0.736774 1 C pz 32 0.736767 2 C pz - 11 -0.664320 1 C px 30 0.664315 2 C px - + 60 12.121813 7 C s 79 -12.121721 8 C s + 63 -4.006312 7 C pz 82 -4.006213 8 C pz + 10 -2.939382 1 C s 29 2.939478 2 C s + 13 0.736774 1 C pz 32 0.736768 2 C pz + 11 -0.664320 1 C px 30 0.664316 2 C px + Vector 40 Occ=0.000000D+00 E= 2.504320D-02 MO Center= 7.4D-01, -2.6D-04, 4.8D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4884,168 +8549,169 @@ rate(mb/s): 0.00e+00 0.00e+00 62 0.838507 7 C py 81 0.838385 8 C py 98 -0.596579 9 F s 117 0.596749 10 F s 136 0.596735 11 F s 155 -0.596536 12 F s - 58 0.338788 7 C py 77 0.338776 8 C py + 58 0.338789 7 C py 77 0.338776 8 C py 101 0.189238 9 F pz 120 -0.189242 10 F pz - - Vector 41 Occ=0.000000D+00 E= 3.048636D-02 + + Vector 41 Occ=0.000000D+00 E= 3.048638D-02 MO Center= -2.7D+00, -2.6D-05, -1.6D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.210356 3 H s 44 -3.210170 4 H s - 47 3.210141 5 H s 50 -3.210326 6 H s - 12 -1.730898 1 C py 31 1.730887 2 C py + 41 3.210353 3 H s 44 -3.210167 4 H s + 47 3.210137 5 H s 50 -3.210322 6 H s + 12 -1.730894 1 C py 31 1.730882 2 C py 62 0.552334 7 C py 81 -0.552387 8 C py - 8 -0.387820 1 C py 27 0.387817 2 C py - + 8 -0.387819 1 C py 27 0.387817 2 C py + Vector 42 Occ=0.000000D+00 E= 3.302963D-02 MO Center= -2.7D+00, -8.4D-06, -6.9D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.449770 1 C pz 32 -1.449616 2 C pz - 10 0.335376 1 C s 29 0.335845 2 C s + 10 0.335376 1 C s 29 0.335846 2 C s 6 0.286821 1 C s 25 0.286819 2 C s 63 0.233649 7 C pz 82 -0.233837 8 C pz - + 5 -0.112906 1 C pz 24 0.112908 2 C pz + Vector 43 Occ=0.000000D+00 E= 3.940302D-02 MO Center= 1.0D+00, -3.4D-07, -1.1D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 5.895643 7 C s 79 -5.895569 8 C s - 63 -1.686201 7 C pz 82 -1.686186 8 C pz - 61 -0.633569 7 C px 80 0.633541 8 C px + 60 5.895648 7 C s 79 -5.895574 8 C s + 63 -1.686202 7 C pz 82 -1.686187 8 C pz + 61 -0.633569 7 C px 80 0.633542 8 C px 57 -0.538326 7 C px 76 0.538337 8 C px 53 -0.502654 7 C px 72 0.502665 8 C px - + Vector 44 Occ=0.000000D+00 E= 5.381108D-02 MO Center= 1.1D+00, 2.9D-05, 2.0D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.127396 1 C s 29 1.127493 2 C s - 63 -0.981565 7 C pz 82 0.981683 8 C pz - 61 -0.707147 7 C px 80 -0.707031 8 C px + 63 -0.981564 7 C pz 82 0.981683 8 C pz + 61 -0.707147 7 C px 80 -0.707030 8 C px 41 -0.575554 3 H s 44 -0.575458 4 H s 47 -0.575443 5 H s 50 -0.575538 6 H s - + Vector 45 Occ=0.000000D+00 E= 7.725704D-02 MO Center= 5.5D-01, 1.5D-04, -4.6D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 3.793173 7 C py 81 -3.793173 8 C py - 98 -0.873841 9 F s 117 0.873509 10 F s + 98 -0.873840 9 F s 117 0.873509 10 F s 136 -0.873512 11 F s 155 0.873842 12 F s - 12 -0.823698 1 C py 31 0.823683 2 C py + 12 -0.823698 1 C py 31 0.823684 2 C py 41 -0.354732 3 H s 44 0.355110 4 H s - + Vector 46 Occ=0.000000D+00 E= 8.132469D-02 MO Center= -2.2D+00, -1.7D-04, -3.8D-05, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 4.669023 7 C s 79 -4.669023 8 C s - 10 3.957891 1 C s 29 -3.957867 2 C s + 60 4.669034 7 C s 79 -4.669034 8 C s + 10 3.957898 1 C s 29 -3.957873 2 C s 11 -2.065088 1 C px 30 2.065083 2 C px - 13 -1.572963 1 C pz 32 -1.572934 2 C pz + 13 -1.572966 1 C pz 32 -1.572937 2 C pz 6 0.709295 1 C s 25 -0.709296 2 C s - + Vector 47 Occ=0.000000D+00 E= 8.238392D-02 - MO Center= -3.1D+00, 4.9D-04, -2.3D-06, r^2= 1.1D+01 + MO Center= -3.1D+00, 4.9D-04, -2.1D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.541479 3 H s 44 -1.540994 4 H s - 47 -1.540982 5 H s 50 1.541463 6 H s + 41 1.541480 3 H s 44 -1.540996 4 H s + 47 -1.540981 5 H s 50 1.541462 6 H s 40 -0.897468 3 H s 43 0.897382 4 H s 46 0.897380 5 H s 49 -0.897461 6 H s 8 0.605052 1 C py 27 0.605044 2 C py - + Vector 48 Occ=0.000000D+00 E= 8.504348D-02 MO Center= 1.1D+00, -1.9D-04, 6.0D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 1.946172 7 C pz 82 -1.944992 8 C pz - 10 -1.124115 1 C s 29 -1.120357 2 C s - 13 -0.842841 1 C pz 32 0.844176 2 C pz + 63 1.946173 7 C pz 82 -1.944991 8 C pz + 10 -1.124119 1 C s 29 -1.120353 2 C s + 13 -0.842840 1 C pz 32 0.844177 2 C pz 61 -0.413491 7 C px 80 -0.413479 8 C px - 41 0.401377 3 H s 44 0.402014 4 H s - - Vector 49 Occ=0.000000D+00 E= 8.824335D-02 + 41 0.401376 3 H s 44 0.402014 4 H s + + Vector 49 Occ=0.000000D+00 E= 8.824334D-02 MO Center= -2.6D+00, -5.3D-05, 2.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.904214 1 C s 29 -26.904663 2 C s - 60 10.981137 7 C s 79 -10.981058 8 C s - 13 -9.828102 1 C pz 32 -9.827941 2 C pz - 63 -3.113142 7 C pz 82 -3.113371 8 C pz - 41 2.647686 3 H s 44 2.647887 4 H s - - Vector 50 Occ=0.000000D+00 E= 9.564572D-02 + 10 26.904212 1 C s 29 -26.904659 2 C s + 60 10.981152 7 C s 79 -10.981073 8 C s + 13 -9.828101 1 C pz 32 -9.827939 2 C pz + 63 -3.113146 7 C pz 82 -3.113375 8 C pz + 41 2.647684 3 H s 44 2.647886 4 H s + + Vector 50 Occ=0.000000D+00 E= 9.564571D-02 MO Center= -2.4D+00, 3.5D-05, 1.2D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.008350 1 C s 29 4.004960 2 C s - 41 -1.798359 3 H s 44 -1.797833 4 H s - 47 -1.797957 5 H s 50 -1.798487 6 H s - 63 1.032950 7 C pz 82 -1.032227 8 C pz + 10 4.008344 1 C s 29 4.004967 2 C s + 41 -1.798358 3 H s 44 -1.797833 4 H s + 47 -1.797957 5 H s 50 -1.798488 6 H s + 63 1.032955 7 C pz 82 -1.032223 8 C pz 6 -0.934449 1 C s 25 -0.934359 2 C s - + Vector 51 Occ=0.000000D+00 E= 9.997678D-02 - MO Center= 3.6D-02, -2.9D-04, -1.5D-05, r^2= 1.1D+01 + MO Center= 3.6D-02, -2.9D-04, -1.4D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.743391 3 H s 44 -1.744131 4 H s - 47 -1.744089 5 H s 50 1.743395 6 H s - 12 -1.381295 1 C py 31 -1.381295 2 C py - 62 0.655078 7 C py 81 0.655168 8 C py + 41 1.743393 3 H s 44 -1.744133 4 H s + 47 -1.744087 5 H s 50 1.743393 6 H s + 12 -1.381297 1 C py 31 -1.381293 2 C py + 62 0.655077 7 C py 81 0.655168 8 C py 98 -0.451300 9 F s 117 0.451341 10 F s - + Vector 52 Occ=0.000000D+00 E= 1.013118D-01 MO Center= 1.1D-01, 1.6D-05, -1.8D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 26.502004 7 C s 79 -26.502027 8 C s - 10 -8.809816 1 C s 29 8.810337 2 C s - 63 -6.294127 7 C pz 82 -6.294341 8 C pz + 60 26.502093 7 C s 79 -26.502116 8 C s + 10 -8.809834 1 C s 29 8.810357 2 C s + 63 -6.294150 7 C pz 82 -6.294364 8 C pz 61 -3.730150 7 C px 80 3.730206 8 C px - 13 1.956644 1 C pz 32 1.956568 2 C pz - + 13 1.956656 1 C pz 32 1.956580 2 C pz + Vector 53 Occ=0.000000D+00 E= 1.050847D-01 - MO Center= -1.4D+00, 7.3D-05, -8.7D-05, r^2= 1.9D+01 + MO Center= -1.4D+00, 7.2D-05, -8.6D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 22.045135 7 C s 79 -22.045121 8 C s - 63 -5.622419 7 C pz 82 -5.622525 8 C pz - 41 -2.749697 3 H s 44 -2.749212 4 H s - 47 2.749283 5 H s 50 2.749720 6 H s - 10 1.845077 1 C s 13 1.836289 1 C pz - + 60 22.045080 7 C s 79 -22.045066 8 C s + 63 -5.622406 7 C pz 82 -5.622513 8 C pz + 41 -2.749697 3 H s 44 -2.749214 4 H s + 47 2.749282 5 H s 50 2.749720 6 H s + 10 1.845083 1 C s 13 1.836289 1 C pz + Vector 54 Occ=0.000000D+00 E= 1.102380D-01 - MO Center= -1.9D+00, -5.9D-05, 1.0D-05, r^2= 1.4D+01 + MO Center= -1.9D+00, -5.9D-05, 1.2D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.404292 3 H s 44 -3.404371 4 H s - 47 -3.404284 5 H s 50 3.404222 6 H s - 12 -2.298716 1 C py 31 -2.298628 2 C py + 41 3.404298 3 H s 44 -3.404375 4 H s + 47 -3.404279 5 H s 50 3.404216 6 H s + 12 -2.298722 1 C py 31 -2.298622 2 C py 40 0.420814 3 H s 43 -0.420802 4 H s - 46 -0.420803 5 H s 49 0.420816 6 H s - + 46 -0.420803 5 H s 49 0.420815 6 H s + Vector 55 Occ=0.000000D+00 E= 1.298222D-01 - MO Center= -9.1D-01, 7.6D-05, -5.9D-05, r^2= 2.1D+01 + MO Center= -9.1D-01, 7.5D-05, -6.0D-05, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 26.063948 7 C s 79 -26.063957 8 C s - 10 -18.771120 1 C s 29 18.771156 2 C s - 63 -7.521665 7 C pz 82 -7.521754 8 C pz - 13 4.230713 1 C pz 32 4.230733 2 C pz - 61 1.849305 7 C px 80 -1.849308 8 C px - - Vector 56 Occ=0.000000D+00 E= 1.385570D-01 - MO Center= -3.0D+00, -1.7D-04, -2.2D-05, r^2= 1.9D+01 + 60 26.063943 7 C s 79 -26.063952 8 C s + 10 -18.771128 1 C s 29 18.771163 2 C s + 63 -7.521664 7 C pz 82 -7.521752 8 C pz + 13 4.230714 1 C pz 32 4.230734 2 C pz + 61 1.849306 7 C px 80 -1.849308 8 C px + + Vector 56 Occ=0.000000D+00 E= 1.385571D-01 + MO Center= -3.0D+00, -1.7D-04, -2.4D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 8.435709 1 C py 31 -8.435739 2 C py - 41 -8.196222 3 H s 44 8.196479 4 H s - 47 -8.196529 5 H s 50 8.196270 6 H s + 12 8.435703 1 C py 31 -8.435737 2 C py + 41 -8.196218 3 H s 44 8.196474 4 H s + 47 -8.196529 5 H s 50 8.196271 6 H s 62 0.601426 7 C py 81 -0.601431 8 C py - 8 -0.339996 1 C py 27 0.339998 2 C py - + 8 -0.339997 1 C py 27 0.339999 2 C py + Vector 57 Occ=0.000000D+00 E= 1.620349D-01 MO Center= -3.4D-01, 4.6D-07, 2.3D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5054,18 +8720,18 @@ rate(mb/s): 0.00e+00 0.00e+00 61 -1.003173 7 C px 80 -1.003191 8 C px 40 0.982092 3 H s 43 0.982115 4 H s 46 0.982095 5 H s 49 0.982071 6 H s - 10 -0.784292 1 C s 29 -0.783719 2 C s - + 10 -0.784294 1 C s 29 -0.783718 2 C s + Vector 58 Occ=0.000000D+00 E= 1.954090D-01 - MO Center= 3.7D-02, 1.9D-05, -8.8D-06, r^2= 1.0D+01 + MO Center= 3.7D-02, 1.9D-05, -8.9D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 17.309760 1 C s 29 -17.309775 2 C s - 60 15.839997 7 C s 79 -15.839948 8 C s - 13 -4.313127 1 C pz 32 -4.313139 2 C pz - 63 -4.172323 7 C pz 82 -4.172313 8 C pz - 61 1.460678 7 C px 80 -1.460710 8 C px - + 10 17.309753 1 C s 29 -17.309768 2 C s + 60 15.840004 7 C s 79 -15.839954 8 C s + 13 -4.313125 1 C pz 32 -4.313137 2 C pz + 63 -4.172324 7 C pz 82 -4.172314 8 C pz + 61 1.460678 7 C px 80 -1.460709 8 C px + Vector 59 Occ=0.000000D+00 E= 2.161536D-01 MO Center= 7.7D-01, 3.2D-05, 3.1D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5075,187 +8741,187 @@ rate(mb/s): 0.00e+00 0.00e+00 12 0.506749 1 C py 31 0.506764 2 C py 41 -0.499691 3 H s 44 0.499662 4 H s 47 0.499683 5 H s 50 -0.499715 6 H s - + Vector 60 Occ=0.000000D+00 E= 2.224381D-01 - MO Center= 2.9D-01, -3.1D-06, 8.8D-04, r^2= 1.4D+01 + MO Center= 2.9D-01, -3.0D-06, 8.9D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 38.959655 7 C s 79 -38.958983 8 C s - 10 -23.140418 1 C s 29 23.141278 2 C s - 63 -9.004950 7 C pz 82 -9.004911 8 C pz - 13 5.782305 1 C pz 32 5.782055 2 C pz - 61 -2.621667 7 C px 80 2.621683 8 C px - + 60 38.959680 7 C s 79 -38.959006 8 C s + 10 -23.140456 1 C s 29 23.141319 2 C s + 63 -9.004955 7 C pz 82 -9.004916 8 C pz + 13 5.782317 1 C pz 32 5.782066 2 C pz + 61 -2.621670 7 C px 80 2.621685 8 C px + Vector 61 Occ=0.000000D+00 E= 2.235108D-01 MO Center= 9.3D-01, -2.9D-05, -8.9D-04, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.776877 1 C s 29 0.752084 2 C s - 79 0.681739 8 C s 60 0.639317 7 C s - 98 -0.493575 9 F s 117 -0.493621 10 F s - 136 -0.495628 11 F s 155 -0.495582 12 F s - 100 0.391744 9 F py 119 -0.391695 10 F py - + 10 0.776919 1 C s 29 0.752042 2 C s + 79 0.681810 8 C s 60 0.639246 7 C s + 98 -0.493572 9 F s 117 -0.493618 10 F s + 136 -0.495631 11 F s 155 -0.495586 12 F s + 100 0.391742 9 F py 119 -0.391694 10 F py + Vector 62 Occ=0.000000D+00 E= 2.387214D-01 MO Center= -2.6D+00, -1.5D-06, 7.0D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 30.754868 1 C s 29 -30.754826 2 C s - 60 -19.521688 7 C s 79 19.521656 8 C s - 13 -9.642243 1 C pz 32 -9.642241 2 C pz - 63 4.575014 7 C pz 82 4.574995 8 C pz - 6 -2.355345 1 C s 25 2.355351 2 C s - + 10 30.754843 1 C s 29 -30.754801 2 C s + 60 -19.521647 7 C s 79 19.521615 8 C s + 13 -9.642236 1 C pz 32 -9.642234 2 C pz + 63 4.575004 7 C pz 82 4.574985 8 C pz + 6 -2.355346 1 C s 25 2.355351 2 C s + Vector 63 Occ=0.000000D+00 E= 2.577871D-01 MO Center= 9.3D-01, 3.3D-04, 2.2D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -0.843114 9 F pz 120 0.842970 10 F pz 139 -0.842934 11 F pz 158 0.843079 12 F pz - 41 0.821741 3 H s 44 -0.821551 4 H s + 41 0.821741 3 H s 44 -0.821552 4 H s 47 -0.821531 5 H s 50 0.821719 6 H s 58 -0.636405 7 C py 77 -0.636386 8 C py - + Vector 64 Occ=0.000000D+00 E= 2.694055D-01 MO Center= -3.5D-01, -2.0D-04, 1.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.649923 1 C s 29 2.649002 2 C s + 10 2.649924 1 C s 29 2.649001 2 C s 56 1.912801 7 C s 75 1.912760 8 C s - 60 -1.603093 7 C s 79 -1.600361 8 C s + 60 -1.603096 7 C s 79 -1.600359 8 C s 61 0.931499 7 C px 80 0.931276 8 C px 11 0.842722 1 C px 30 0.842567 2 C px - + Vector 65 Occ=0.000000D+00 E= 2.828652D-01 - MO Center= 6.9D-02, 8.9D-05, -2.5D-05, r^2= 1.1D+01 + MO Center= 6.9D-02, 8.9D-05, -2.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.325833 1 C py 31 -3.325823 2 C py - 41 -2.400396 3 H s 44 2.399980 4 H s - 47 -2.399972 5 H s 50 2.400387 6 H s + 12 3.325831 1 C py 31 -3.325821 2 C py + 41 -2.400394 3 H s 44 2.399979 4 H s + 47 -2.399972 5 H s 50 2.400386 6 H s 62 -1.090956 7 C py 81 1.090946 8 C py - 40 -0.966845 3 H s 43 0.966713 4 H s - - Vector 66 Occ=0.000000D+00 E= 2.860087D-01 + 40 -0.966844 3 H s 43 0.966712 4 H s + + Vector 66 Occ=0.000000D+00 E= 2.860086D-01 MO Center= -2.5D-01, -1.7D-05, -1.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 27.201541 7 C s 79 -27.201732 8 C s - 10 -12.351576 1 C s 29 12.351864 2 C s - 63 -6.756874 7 C pz 82 -6.756888 8 C pz - 61 -2.045397 7 C px 80 2.045476 8 C px + 60 27.201525 7 C s 79 -27.201717 8 C s + 10 -12.351563 1 C s 29 12.351852 2 C s + 63 -6.756870 7 C pz 82 -6.756884 8 C pz + 61 -2.045396 7 C px 80 2.045475 8 C px 11 -1.636727 1 C px 30 1.636818 2 C px - + Vector 67 Occ=0.000000D+00 E= 3.177769D-01 MO Center= 1.1D+00, 2.1D-04, 8.1D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 1.583015 9 F py 119 1.583197 10 F py - 138 1.583078 11 F py 157 1.582891 12 F py - 62 -1.183913 7 C py 81 -1.183671 8 C py - 12 0.293794 1 C py 31 0.293602 2 C py - 41 -0.239711 3 H s 44 0.239677 4 H s - + 100 1.583016 9 F py 119 1.583197 10 F py + 138 1.583077 11 F py 157 1.582891 12 F py + 62 -1.183914 7 C py 81 -1.183670 8 C py + 12 0.293795 1 C py 31 0.293600 2 C py + 41 -0.239712 3 H s 44 0.239678 4 H s + Vector 68 Occ=0.000000D+00 E= 3.199037D-01 - MO Center= 1.5D+00, -2.7D-04, 4.7D-05, r^2= 9.3D+00 + MO Center= 1.5D+00, -2.7D-04, 4.8D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 0.925122 9 F px 118 0.925190 10 F px 137 0.925146 11 F px 156 0.925084 12 F px - 61 -0.654611 7 C px 80 -0.654556 8 C px - 98 0.644718 9 F s 117 0.644386 10 F s - 136 0.644360 11 F s 155 0.644695 12 F s - + 61 -0.654612 7 C px 80 -0.654556 8 C px + 98 0.644718 9 F s 117 0.644385 10 F s + 136 0.644360 11 F s 155 0.644694 12 F s + Vector 69 Occ=0.000000D+00 E= 3.258298D-01 - MO Center= -5.4D-01, 1.2D-04, -3.8D-05, r^2= 1.6D+01 + MO Center= -5.4D-01, 1.2D-04, -3.9D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 6.462346 1 C py 31 -6.462378 2 C py - 41 -4.201316 3 H s 44 4.201348 4 H s - 47 -4.201385 5 H s 50 4.201352 6 H s - 62 -3.270420 7 C py 81 3.270468 8 C py - 40 -1.305684 3 H s 43 1.305603 4 H s - + 12 6.462341 1 C py 31 -6.462373 2 C py + 41 -4.201313 3 H s 44 4.201344 4 H s + 47 -4.201382 5 H s 50 4.201349 6 H s + 62 -3.270423 7 C py 81 3.270472 8 C py + 40 -1.305683 3 H s 43 1.305602 4 H s + Vector 70 Occ=0.000000D+00 E= 3.483851D-01 - MO Center= -3.8D-01, 7.0D-05, -7.9D-06, r^2= 1.4D+01 + MO Center= -3.8D-01, 7.0D-05, -7.8D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.994761 1 C py 31 -5.994747 2 C py - 41 -4.423029 3 H s 44 4.422483 4 H s - 47 -4.422994 5 H s 50 4.422472 6 H s - 62 2.759451 7 C py 81 -2.759447 8 C py - 40 -1.349792 3 H s 43 1.347772 4 H s - + 12 5.994773 1 C py 31 -5.994759 2 C py + 41 -4.423024 3 H s 44 4.422504 4 H s + 47 -4.422990 5 H s 50 4.422494 6 H s + 62 2.759448 7 C py 81 -2.759444 8 C py + 40 -1.349743 3 H s 43 1.347825 4 H s + Vector 71 Occ=0.000000D+00 E= 3.483952D-01 MO Center= 8.2D-01, 4.9D-05, 2.7D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 2.088198 7 C pz 82 -2.088527 8 C pz - 60 2.020941 7 C s 79 2.018282 8 C s - 98 -1.661852 9 F s 117 -1.664489 10 F s - 136 -1.661008 11 F s 155 -1.664872 12 F s - 10 -0.894785 1 C s 29 -0.891226 2 C s - + 63 2.088198 7 C pz 82 -2.088529 8 C pz + 60 2.020946 7 C s 79 2.018280 8 C s + 98 -1.661932 9 F s 117 -1.664412 10 F s + 136 -1.661087 11 F s 155 -1.664795 12 F s + 10 -0.894789 1 C s 29 -0.891222 2 C s + Vector 72 Occ=0.000000D+00 E= 3.627279D-01 MO Center= 4.5D-01, -3.9D-05, -2.5D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 18.815947 1 C s 29 -18.816344 2 C s - 60 -8.033376 7 C s 79 8.034202 8 C s + 10 18.815944 1 C s 29 -18.816343 2 C s + 60 -8.033371 7 C s 79 8.034202 8 C s 13 -4.207004 1 C pz 32 -4.207035 2 C pz 11 2.068285 1 C px 30 -2.068482 2 C px - 98 1.115655 9 F s 117 1.115341 10 F s - + 98 1.115655 9 F s 117 1.115338 10 F s + Vector 73 Occ=0.000000D+00 E= 3.648424D-01 - MO Center= 3.7D-02, 9.5D-03, -3.9D-05, r^2= 9.4D+00 + MO Center= 3.7D-02, 9.5D-03, -4.0D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.854546 7 C s 79 2.852958 8 C s - 98 -2.564719 9 F s 155 -2.564483 12 F s - 117 -2.529534 10 F s 136 -2.529323 11 F s + 60 2.854551 7 C s 79 2.852953 8 C s + 98 -2.564717 9 F s 155 -2.564480 12 F s + 117 -2.529537 10 F s 136 -2.529325 11 F s 63 -1.565914 7 C pz 82 1.565846 8 C pz - 10 -1.479199 1 C s 29 -1.475930 2 C s - + 10 -1.479210 1 C s 29 -1.475920 2 C s + Vector 74 Occ=0.000000D+00 E= 3.652487D-01 MO Center= 1.1D+00, -9.8D-03, 6.1D-04, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 -2.942741 10 F s 136 -2.942176 11 F s - 98 2.911793 9 F s 155 2.911180 12 F s + 117 -2.942740 10 F s 136 -2.942172 11 F s + 98 2.911795 9 F s 155 2.911182 12 F s 58 -0.863020 7 C py 77 -0.862733 8 C py - 100 -0.824143 9 F py 119 -0.827308 10 F py - 138 -0.826272 11 F py 157 -0.823108 12 F py - + 100 -0.824144 9 F py 119 -0.827308 10 F py + 138 -0.826271 11 F py 157 -0.823107 12 F py + Vector 75 Occ=0.000000D+00 E= 3.673605D-01 MO Center= 8.5D-01, -1.4D-04, -6.5D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.116798 1 C py 31 -2.116675 2 C py - 41 -1.605918 3 H s 44 1.605893 4 H s - 47 -1.605644 5 H s 50 1.605672 6 H s + 12 2.116803 1 C py 31 -2.116680 2 C py + 41 -1.605922 3 H s 44 1.605897 4 H s + 47 -1.605647 5 H s 50 1.605676 6 H s 100 -1.421369 9 F py 119 -1.421447 10 F py - 138 1.422040 11 F py 157 1.421969 12 F py - + 138 1.422041 11 F py 157 1.421970 12 F py + Vector 76 Occ=0.000000D+00 E= 3.902739D-01 MO Center= 8.9D-01, -1.1D-04, -6.0D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 7.066537 7 C s 79 -7.066617 8 C s - 61 -4.748856 7 C px 80 4.748895 8 C px - 10 -2.272913 1 C s 29 2.272952 2 C s - 11 -1.660405 1 C px 30 1.660425 2 C px - 99 1.154289 9 F px 118 1.154348 10 F px - + 60 7.066534 7 C s 79 -7.066614 8 C s + 61 -4.748856 7 C px 80 4.748894 8 C px + 10 -2.272907 1 C s 29 2.272946 2 C s + 11 -1.660405 1 C px 30 1.660424 2 C px + 99 1.154290 9 F px 118 1.154348 10 F px + Vector 77 Occ=0.000000D+00 E= 4.351810D-01 MO Center= 8.5D-01, 8.4D-05, -2.0D-05, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 4.120426 9 F s 117 -4.119904 10 F s - 136 4.119962 11 F s 155 -4.120480 12 F s - 12 -3.610333 1 C py 31 3.610337 2 C py - 41 2.917862 3 H s 44 -2.917853 4 H s - 47 2.917860 5 H s 50 -2.917870 6 H s - + 136 4.119961 11 F s 155 -4.120479 12 F s + 12 -3.610336 1 C py 31 3.610340 2 C py + 41 2.917865 3 H s 44 -2.917855 4 H s + 47 2.917863 5 H s 50 -2.917872 6 H s + Vector 78 Occ=0.000000D+00 E= 4.535176D-01 MO Center= -3.0D+00, 2.3D-06, -2.2D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5265,41 +8931,937 @@ rate(mb/s): 0.00e+00 0.00e+00 5 -0.544716 1 C pz 24 0.544715 2 C pz 40 -0.358116 3 H s 43 -0.358116 4 H s 46 -0.358117 5 H s 49 -0.358117 6 H s - + Vector 79 Occ=0.000000D+00 E= 4.727815D-01 MO Center= 9.9D-01, 1.7D-04, -1.0D-05, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 2.087172 7 C py 81 -2.087179 8 C py - 98 -1.780905 9 F s 117 1.779817 10 F s - 136 -1.779841 11 F s 155 1.780927 12 F s + 98 -1.780905 9 F s 117 1.779818 10 F s + 136 -1.779842 11 F s 155 1.780927 12 F s 58 1.349247 7 C py 77 -1.349251 8 C py - 12 1.262534 1 C py 31 -1.262534 2 C py - - Vector 80 Occ=0.000000D+00 E= 4.791329D-01 - MO Center= 9.3D-01, -2.4D-04, 6.5D-07, r^2= 5.4D+00 + 12 1.262536 1 C py 31 -1.262535 2 C py + + Vector 80 Occ=0.000000D+00 E= 4.791328D-01 + MO Center= 9.3D-01, -2.4D-04, 6.6D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 34.074872 7 C s 79 -34.074888 8 C s - 63 -8.267237 7 C pz 82 -8.267238 8 C pz - 10 -4.205688 1 C s 29 4.205691 2 C s + 60 34.074895 7 C s 79 -34.074911 8 C s + 63 -8.267243 7 C pz 82 -8.267244 8 C pz + 10 -4.205686 1 C s 29 4.205690 2 C s 56 4.180703 7 C s 75 -4.180718 8 C s - 98 -2.257083 9 F s 117 -2.258118 10 F s - + 98 -2.257085 9 F s 117 -2.258121 10 F s + Vector 81 Occ=0.000000D+00 E= 5.177824D-01 MO Center= 8.3D-01, -9.9D-05, -2.5D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 40.894061 7 C s 79 -40.894072 8 C s - 63 -9.447571 7 C pz 82 -9.447571 8 C pz - 10 -4.577207 1 C s 29 4.577211 2 C s - 98 -3.529622 9 F s 117 -3.530005 10 F s - 136 3.530016 11 F s 155 3.529631 12 F s - - + 60 40.894025 7 C s 79 -40.894036 8 C s + 63 -9.447563 7 C pz 82 -9.447562 8 C pz + 10 -4.577199 1 C s 29 4.577203 2 C s + 98 -3.529620 9 F s 117 -3.530003 10 F s + 136 3.530014 11 F s 155 3.529629 12 F s + + Vector 82 Occ=0.000000D+00 E= 5.688531D-01 + MO Center= -2.1D+00, -9.9D-06, 2.7D-05, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -1.521435 7 C s 79 -1.520935 8 C s + 10 1.435352 1 C s 29 1.435272 2 C s + 98 1.300143 9 F s 117 1.300162 10 F s + 136 1.300129 11 F s 155 1.300109 12 F s + 7 0.868959 1 C px 26 0.868910 2 C px + + Vector 83 Occ=0.000000D+00 E= 5.819461D-01 + MO Center= -2.6D+00, -4.1D-06, -2.9D-05, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 16.118357 7 C s 79 -16.118413 8 C s + 63 -3.731610 7 C pz 82 -3.731634 8 C pz + 10 -3.346411 1 C s 29 3.346467 2 C s + 7 -1.432021 1 C px 26 1.432053 2 C px + 98 -0.932308 9 F s 117 -0.932320 10 F s + + Vector 84 Occ=0.000000D+00 E= 6.095022D-01 + MO Center= -3.0D+00, 3.4D-06, -5.6D-07, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.083405 3 H s 44 -2.083389 4 H s + 47 -2.083396 5 H s 50 2.083414 6 H s + 12 -1.684790 1 C py 31 -1.684800 2 C py + 8 1.164115 1 C py 27 1.164114 2 C py + 4 -0.687095 1 C py 23 -0.687095 2 C py + + Vector 85 Occ=0.000000D+00 E= 6.528974D-01 + MO Center= 5.6D-01, -4.9D-07, 6.6D-06, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.991480 7 C px 76 0.991462 8 C px + 53 -0.704456 7 C px 72 -0.704451 8 C px + 99 -0.284055 9 F px 118 -0.284056 10 F px + 137 -0.284050 11 F px 156 -0.284049 12 F px + 56 -0.281726 7 C s 75 -0.281761 8 C s + + Vector 86 Occ=0.000000D+00 E= 6.813315D-01 + MO Center= -3.0D+00, -2.7D-06, 2.6D-07, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.387062 1 C s 29 -3.387059 2 C s + 9 -2.622558 1 C pz 28 -2.622559 2 C pz + 6 1.682332 1 C s 25 -1.682334 2 C s + 41 -1.673877 3 H s 44 -1.673911 4 H s + 47 1.673910 5 H s 50 1.673875 6 H s + + Vector 87 Occ=0.000000D+00 E= 7.106403D-01 + MO Center= 1.0D+00, 1.2D-05, -5.2D-07, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 1.936073 7 C pz 78 -1.936049 8 C pz + 56 0.935668 7 C s 75 0.935671 8 C s + 63 0.544651 7 C pz 82 -0.544646 8 C pz + 55 -0.513722 7 C pz 74 0.513716 8 C pz + 94 -0.491537 9 F s 113 -0.491543 10 F s + + Vector 88 Occ=0.000000D+00 E= 7.729608D-01 + MO Center= -3.0D+00, 6.7D-06, 2.6D-06, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.496931 3 H s 43 -1.496915 4 H s + 46 -1.496906 5 H s 49 1.496923 6 H s + 8 -0.893376 1 C py 27 -0.893363 2 C py + 12 -0.527021 1 C py 31 -0.527006 2 C py + 39 -0.494324 3 H s 42 0.494319 4 H s + + Vector 89 Occ=0.000000D+00 E= 7.848578D-01 + MO Center= 6.3D-01, -1.1D-06, -5.1D-06, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 6.821914 7 C s 79 -6.821901 8 C s + 57 -2.078352 7 C px 76 2.078361 8 C px + 10 -1.783418 1 C s 29 1.783390 2 C s + 63 -1.672368 7 C pz 82 -1.672366 8 C pz + 6 0.782202 1 C s 25 -0.782184 2 C s + + Vector 90 Occ=0.000000D+00 E= 8.394185D-01 + MO Center= 9.8D-01, 3.1D-06, -2.8D-08, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.462009 7 C py 77 2.461996 8 C py + 98 -2.467240 9 F s 117 2.467178 10 F s + 136 2.467174 11 F s 155 -2.467238 12 F s + 100 0.910247 9 F py 119 0.910216 10 F py + 138 0.910215 11 F py 157 0.910246 12 F py + + Vector 91 Occ=0.000000D+00 E= 8.423720D-01 + MO Center= -3.1D+00, 5.3D-06, -2.7D-06, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.382848 1 C py 31 -4.382850 2 C py + 8 4.339501 1 C py 27 -4.339504 2 C py + 40 -2.931234 3 H s 43 2.931219 4 H s + 46 -2.931223 5 H s 49 2.931239 6 H s + 41 -2.597743 3 H s 44 2.597739 4 H s + + Vector 92 Occ=0.000000D+00 E= 8.460639D-01 + MO Center= -2.7D+00, -1.4D-05, -1.2D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.602751 1 C s 25 2.602751 2 C s + 10 -2.543046 1 C s 29 -2.543047 2 C s + 2 -1.362669 1 C s 21 -1.362669 2 C s + 41 1.020729 3 H s 44 1.020768 4 H s + 47 1.020770 5 H s 50 1.020735 6 H s + + Vector 93 Occ=0.000000D+00 E= 9.041094D-01 + MO Center= 7.0D-01, -4.6D-06, 7.8D-07, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 6.292360 7 C pz 78 6.292361 8 C pz + 60 5.137223 7 C s 79 -5.137229 8 C s + 56 -3.002658 7 C s 75 3.002685 8 C s + 98 -2.475060 9 F s 117 -2.475083 10 F s + 136 2.475081 11 F s 155 2.475056 12 F s + + Vector 94 Occ=0.000000D+00 E= 9.490476D-01 + MO Center= -2.8D+00, -8.0D-06, 4.1D-06, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.670090 1 C s 29 2.669974 2 C s + 40 -1.628513 3 H s 43 -1.628526 4 H s + 46 -1.628518 5 H s 49 -1.628505 6 H s + 60 -1.318881 7 C s 79 -1.318821 8 C s + 98 0.748380 9 F s 117 0.748403 10 F s + + Vector 95 Occ=0.000000D+00 E= 9.957760D-01 + MO Center= -2.8D+00, 2.1D-06, -1.8D-06, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 24.294906 1 C s 29 -24.294911 2 C s + 60 -15.943650 7 C s 79 15.943649 8 C s + 13 -5.108211 1 C pz 32 -5.108209 2 C pz + 63 3.277660 7 C pz 82 3.277653 8 C pz + 40 -1.994320 3 H s 43 -1.994341 4 H s + + Vector 96 Occ=0.000000D+00 E= 1.031306D+00 + MO Center= -2.6D+00, 1.8D-06, 1.2D-05, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.180664 1 C s 29 -10.180708 2 C s + 6 -5.767896 1 C s 25 5.767871 2 C s + 60 5.237930 7 C s 79 -5.237889 8 C s + 13 -2.712415 1 C pz 32 -2.712419 2 C pz + 9 1.965441 1 C pz 28 1.965452 2 C pz + + Vector 97 Occ=0.000000D+00 E= 1.040739D+00 + MO Center= 8.4D-01, -1.0D-05, -1.5D-05, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 4.713456 7 C s 75 4.713316 8 C s + 59 1.462967 7 C pz 78 -1.463100 8 C pz + 52 -1.425449 7 C s 71 -1.425433 8 C s + 10 0.844613 1 C s 29 0.844351 2 C s + 60 -0.798247 7 C s 79 -0.798704 8 C s + + Vector 98 Occ=0.000000D+00 E= 1.074444D+00 + MO Center= 9.1D-01, 1.9D-05, -9.2D-07, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 8.024455 7 C py 77 -8.024459 8 C py + 98 -4.954655 9 F s 117 4.954597 10 F s + 136 -4.954603 11 F s 155 4.954658 12 F s + 100 1.651909 9 F py 119 1.651888 10 F py + 138 -1.651892 11 F py 157 -1.651909 12 F py + + Vector 99 Occ=0.000000D+00 E= 1.132480D+00 + MO Center= -2.9D+00, -1.0D-05, -1.5D-07, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.779200 1 C py 31 -3.779200 2 C py + 41 -2.782851 3 H s 44 2.782855 4 H s + 47 -2.782855 5 H s 50 2.782851 6 H s + 8 -1.672739 1 C py 27 1.672739 2 C py + 58 -1.007701 7 C py 77 1.007701 8 C py + + Vector 100 Occ=0.000000D+00 E= 1.209451D+00 + MO Center= 1.0D+00, -1.7D-05, -4.3D-06, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 8.977823 7 C s 75 -8.977851 8 C s + 10 2.191760 1 C s 29 -2.191766 2 C s + 59 -1.954853 7 C pz 78 -1.954845 8 C pz + 52 -1.712454 7 C s 71 1.712462 8 C s + 98 -1.252180 9 F s 117 -1.252343 10 F s + + Vector 101 Occ=0.000000D+00 E= 1.228709D+00 + MO Center= -3.0D+00, 2.5D-08, -4.5D-08, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.070384 1 C dxz 35 -1.070384 2 C dxz + 10 -0.268734 1 C s 29 -0.268744 2 C s + 3 0.179209 1 C px 22 0.179209 2 C px + 60 0.174705 7 C s 79 0.174716 8 C s + 56 -0.160845 7 C s 75 -0.160873 8 C s + + Vector 102 Occ=0.000000D+00 E= 1.243387D+00 + MO Center= 1.0D+00, 2.7D-05, -3.0D-07, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.832404 7 C dxz 85 -0.832403 8 C dxz + 103 -0.312963 9 F dxy 122 0.312941 10 F dxy + 141 0.312940 11 F dxy 160 -0.312963 12 F dxy + 56 0.231878 7 C s 75 0.232082 8 C s + 99 -0.216179 9 F px 118 -0.216163 10 F px + + Vector 103 Occ=0.000000D+00 E= 1.275748D+00 + MO Center= 8.9D-01, -2.2D-05, 1.3D-05, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.726264 7 C dxy 84 0.726256 8 C dxy + 95 0.272057 9 F px 114 -0.272068 10 F px + 133 -0.272062 11 F px 152 0.272052 12 F px + 104 -0.256291 9 F dxz 123 0.256287 10 F dxz + 142 -0.256283 11 F dxz 161 0.256287 12 F dxz + + Vector 104 Occ=0.000000D+00 E= 1.317741D+00 + MO Center= -2.9D+00, -1.7D-07, 7.1D-07, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.157831 1 C dxy 34 1.157831 2 C dxy + 65 -0.143577 7 C dxy 84 -0.143574 8 C dxy + 62 -0.068431 7 C py 81 -0.068432 8 C py + 58 0.061773 7 C py 77 0.061769 8 C py + 100 0.057416 9 F py 119 0.057417 10 F py + + Vector 105 Occ=0.000000D+00 E= 1.354544D+00 + MO Center= 1.0D+00, 1.2D-05, -1.2D-05, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.537124 7 C dxy 84 -0.537135 8 C dxy + 95 0.434682 9 F px 114 -0.434666 10 F px + 133 0.434668 11 F px 152 -0.434685 12 F px + 91 -0.344581 9 F px 110 0.344573 10 F px + 129 -0.344576 11 F px 148 0.344584 12 F px + + Vector 106 Occ=0.000000D+00 E= 1.490150D+00 + MO Center= 9.4D-01, 6.4D-05, 7.9D-06, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.829335 1 C s 29 0.829333 2 C s + 96 -0.832300 9 F py 115 0.832250 10 F py + 134 0.832242 11 F py 153 -0.832294 12 F py + 59 -0.723467 7 C pz 78 0.723437 8 C pz + 60 -0.563169 7 C s 79 -0.563102 8 C s + + Vector 107 Occ=0.000000D+00 E= 1.526243D+00 + MO Center= 9.3D-01, 1.0D-04, 2.8D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.673094 9 F px 114 -0.673018 10 F px + 133 -0.673005 11 F px 152 0.673084 12 F px + 91 -0.400936 9 F px 110 0.400894 10 F px + 129 0.400888 11 F px 148 -0.400931 12 F px + 65 -0.356002 7 C dxy 84 -0.355992 8 C dxy + + Vector 108 Occ=0.000000D+00 E= 1.580545D+00 + MO Center= 9.6D-01, 2.4D-04, 8.6D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.360585 7 C py 77 -1.360560 8 C py + 98 -0.912020 9 F s 117 0.912152 10 F s + 136 -0.912104 11 F s 155 0.911971 12 F s + 97 0.779501 9 F pz 116 -0.779324 10 F pz + 135 -0.779279 11 F pz 154 0.779460 12 F pz + + Vector 109 Occ=0.000000D+00 E= 1.600299D+00 + MO Center= -1.2D+00, 2.0D-04, 1.6D-06, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.950275 1 C dxy 34 -0.950270 2 C dxy + 95 0.400153 9 F px 114 -0.399924 10 F px + 133 0.399926 11 F px 152 -0.400175 12 F px + 65 -0.309987 7 C dxy 84 0.309993 8 C dxy + 99 -0.285834 9 F px 118 0.285651 10 F px + + Vector 110 Occ=0.000000D+00 E= 1.604104D+00 + MO Center= 9.8D-01, 1.7D-04, -8.9D-05, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.595282 9 F pz 116 -0.595131 10 F pz + 135 0.595176 11 F pz 154 -0.595353 12 F pz + 100 0.574397 9 F py 119 0.574414 10 F py + 138 0.574467 11 F py 157 0.574446 12 F py + 98 -0.496393 9 F s 117 0.496470 10 F s + + Vector 111 Occ=0.000000D+00 E= 1.608172D+00 + MO Center= 1.1D+00, -1.7D-04, 4.7D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.769747 9 F px 114 0.769821 10 F px + 133 0.769501 11 F px 152 0.769426 12 F px + 99 -0.562737 9 F px 118 -0.562775 10 F px + 137 -0.562546 11 F px 156 -0.562507 12 F px + 10 -0.506013 1 C s 29 -0.503306 2 C s + + Vector 112 Occ=0.000000D+00 E= 1.609250D+00 + MO Center= 9.7D-01, -1.4D-04, -3.2D-04, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.743893 1 C s 29 -3.744224 2 C s + 60 3.646175 7 C s 79 -3.646075 8 C s + 63 -1.600764 7 C pz 82 -1.600651 8 C pz + 13 -0.702729 1 C pz 32 -0.702693 2 C pz + 97 -0.678844 9 F pz 116 -0.678991 10 F pz + + Vector 113 Occ=0.000000D+00 E= 1.619811D+00 + MO Center= -8.0D-01, 4.6D-04, -1.5D-05, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.844834 1 C dxy 34 -0.844835 2 C dxy + 12 0.590400 1 C py 31 -0.590402 2 C py + 58 0.485911 7 C py 77 -0.485903 8 C py + 95 -0.470305 9 F px 114 0.469775 10 F px + 133 -0.469792 11 F px 152 0.470306 12 F px + + Vector 114 Occ=0.000000D+00 E= 1.625518D+00 + MO Center= 1.1D+00, -6.6D-04, -8.2D-05, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.064040 7 C s 79 -5.064054 8 C s + 10 -2.621465 1 C s 29 2.621512 2 C s + 63 -1.680362 7 C pz 82 -1.680326 8 C pz + 61 1.532230 7 C px 80 -1.532260 8 C px + 95 0.723085 9 F px 114 0.723552 10 F px + + Vector 115 Occ=0.000000D+00 E= 1.633781D+00 + MO Center= 9.7D-01, 1.8D-03, -5.2D-05, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.800062 7 C pz 82 -0.800236 8 C pz + 97 0.717555 9 F pz 116 0.716271 10 F pz + 135 -0.716317 11 F pz 154 -0.717601 12 F pz + 59 -0.646573 7 C pz 78 0.646554 8 C pz + 101 -0.461908 9 F pz 120 -0.461968 10 F pz + + Vector 116 Occ=0.000000D+00 E= 1.636451D+00 + MO Center= 1.0D+00, -1.8D-03, 3.5D-05, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.384837 9 F s 117 -1.384765 10 F s + 136 -1.384717 11 F s 155 1.384800 12 F s + 58 -0.996667 7 C py 77 -0.996621 8 C py + 96 -0.730677 9 F py 115 -0.730763 10 F py + 134 -0.730737 11 F py 153 -0.730653 12 F py + + Vector 117 Occ=0.000000D+00 E= 1.680368D+00 + MO Center= 9.2D-01, -5.7D-05, -8.3D-07, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.807634 7 C pz 82 -0.807594 8 C pz + 59 0.723910 7 C pz 78 -0.723967 8 C pz + 101 -0.493339 9 F pz 120 -0.493362 10 F pz + 139 0.493364 11 F pz 158 0.493340 12 F pz + 97 0.468506 9 F pz 116 0.468564 10 F pz + + Vector 118 Occ=0.000000D+00 E= 1.685375D+00 + MO Center= -2.9D+00, -2.4D-06, 1.8D-07, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.811801 1 C s 25 0.811803 2 C s + 14 -0.686230 1 C dxx 33 -0.686230 2 C dxx + 10 -0.679145 1 C s 29 -0.679130 2 C s + 17 0.492398 1 C dyy 36 0.492397 2 C dyy + 39 -0.410076 3 H s 42 -0.410075 4 H s + + Vector 119 Occ=0.000000D+00 E= 1.693540D+00 + MO Center= 1.0D+00, 6.2D-04, -3.1D-05, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.590943 7 C py 77 -2.590963 8 C py + 98 -2.060443 9 F s 117 2.059011 10 F s + 136 -2.059036 11 F s 155 2.060468 12 F s + 62 1.967350 7 C py 81 -1.967363 8 C py + 96 0.912238 9 F py 115 0.911614 10 F py + + Vector 120 Occ=0.000000D+00 E= 1.708206D+00 + MO Center= 1.0D+00, -6.8D-04, -1.2D-05, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 18.371655 7 C s 79 -18.371643 8 C s + 63 -4.204669 7 C pz 82 -4.204683 8 C pz + 59 2.644689 7 C pz 78 2.644665 8 C pz + 98 -2.490792 9 F s 117 -2.491886 10 F s + 136 2.491871 11 F s 155 2.490773 12 F s + + Vector 121 Occ=0.000000D+00 E= 1.728233D+00 + MO Center= 9.3D-01, 5.8D-05, 1.3D-05, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.585119 7 C s 79 -5.585115 8 C s + 10 -4.039969 1 C s 29 4.039970 2 C s + 63 -1.197251 7 C pz 82 -1.197251 8 C pz + 13 0.856573 1 C pz 32 0.856572 2 C pz + 104 0.532627 9 F dxz 123 0.532584 10 F dxz + + Vector 122 Occ=0.000000D+00 E= 1.792132D+00 + MO Center= 1.0D+00, 9.1D-05, 3.1D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 1.209515 7 C py 81 -1.209524 8 C py + 94 0.853117 9 F s 113 -0.853060 10 F s + 132 0.853104 11 F s 151 -0.853163 12 F s + 98 -0.581173 9 F s 117 0.581073 10 F s + 136 -0.581161 11 F s 155 0.581278 12 F s + + Vector 123 Occ=0.000000D+00 E= 1.803224D+00 + MO Center= 9.3D-01, 9.3D-04, -4.3D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.445522 9 F s 117 -1.452164 10 F s + 136 -1.452147 11 F s 155 1.445505 12 F s + 58 -0.966047 7 C py 77 -0.966077 8 C py + 94 -0.734163 9 F s 113 0.735442 10 F s + 132 0.735387 11 F s 151 -0.734108 12 F s + + Vector 124 Occ=0.000000D+00 E= 1.803655D+00 + MO Center= 9.5D-01, -8.3D-04, 1.5D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.305775 7 C s 75 2.305738 8 C s + 98 -1.528493 9 F s 117 -1.522259 10 F s + 136 -1.522261 11 F s 155 -1.528488 12 F s + 60 1.083765 7 C s 79 1.083803 8 C s + 59 1.049495 7 C pz 78 -1.049514 8 C pz + + Vector 125 Occ=0.000000D+00 E= 1.824147D+00 + MO Center= 1.0D+00, -7.9D-05, 2.0D-04, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.633599 9 F dxy 122 0.633652 10 F dxy + 141 -0.633554 11 F dxy 160 -0.633509 12 F dxy + 104 -0.594266 9 F dxz 123 0.594316 10 F dxz + 142 0.594221 11 F dxz 161 -0.594199 12 F dxz + 62 0.047510 7 C py 81 -0.047506 8 C py + + Vector 126 Occ=0.000000D+00 E= 1.829973D+00 + MO Center= 9.9D-01, 9.4D-04, -3.6D-06, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.536001 7 C s 75 1.535982 8 C s + 98 -0.994143 9 F s 117 -0.993934 10 F s + 136 -0.993927 11 F s 155 -0.994134 12 F s + 60 0.759801 7 C s 79 0.759774 8 C s + 59 0.750373 7 C pz 78 -0.750371 8 C pz + + Vector 127 Occ=0.000000D+00 E= 1.834507D+00 + MO Center= 9.1D-01, -1.0D-03, -2.0D-04, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.643445 9 F dxy 122 0.643728 10 F dxy + 141 0.643820 11 F dxy 160 0.643535 12 F dxy + 104 -0.565597 9 F dxz 123 0.566593 10 F dxz + 142 -0.566679 11 F dxz 161 0.565683 12 F dxz + 18 0.176297 1 C dyz 37 -0.176297 2 C dyz + + Vector 128 Occ=0.000000D+00 E= 1.857603D+00 + MO Center= 9.8D-01, -9.2D-05, -1.6D-05, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 8.890353 7 C s 79 -8.890376 8 C s + 56 2.000035 7 C s 75 -2.000085 8 C s + 10 -1.957691 1 C s 29 1.957697 2 C s + 98 -1.631627 9 F s 117 -1.631699 10 F s + 136 1.631730 11 F s 155 1.631659 12 F s + + Vector 129 Occ=0.000000D+00 E= 1.866742D+00 + MO Center= -2.8D+00, -5.2D-06, -1.6D-06, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.141049 1 C dyz 37 -1.141049 2 C dyz + 39 -0.576858 3 H s 42 0.576860 4 H s + 45 0.576860 5 H s 48 -0.576858 6 H s + 41 0.568050 3 H s 44 -0.568049 4 H s + 47 -0.568051 5 H s 50 0.568052 6 H s + + Vector 130 Occ=0.000000D+00 E= 1.931529D+00 + MO Center= 1.0D+00, 4.9D-05, 1.4D-06, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.306850 9 F s 113 -1.306650 10 F s + 132 -1.306644 11 F s 151 1.306847 12 F s + 68 -0.912169 7 C dyz 87 0.912167 8 C dyz + 58 -0.674953 7 C py 77 -0.674939 8 C py + 90 -0.411034 9 F s 109 0.410956 10 F s + + Vector 131 Occ=0.000000D+00 E= 1.932130D+00 + MO Center= -2.9D+00, -4.0D-05, 2.8D-08, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.620999 1 C dzz 38 -0.620999 2 C dzz + 9 0.585928 1 C pz 28 -0.585928 2 C pz + 17 0.557899 1 C dyy 36 0.557899 2 C dyy + 2 0.463404 1 C s 21 0.463404 2 C s + 5 -0.323366 1 C pz 24 0.323366 2 C pz + + Vector 132 Occ=0.000000D+00 E= 1.973857D+00 + MO Center= 9.5D-01, 8.7D-06, -5.9D-06, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.738983 7 C px 76 -0.738984 8 C px + 104 0.691902 9 F dxz 123 0.691914 10 F dxz + 142 0.691918 11 F dxz 161 0.691906 12 F dxz + 60 0.621368 7 C s 79 -0.621373 8 C s + 66 -0.506678 7 C dxz 85 -0.506681 8 C dxz + + Vector 133 Occ=0.000000D+00 E= 1.974295D+00 + MO Center= 1.0D+00, 1.1D-05, 3.5D-04, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.934893 9 F s 117 -0.934965 10 F s + 136 0.934711 11 F s 155 -0.934639 12 F s + 58 -0.748557 7 C py 77 0.748475 8 C py + 106 0.614869 9 F dyz 125 0.614847 10 F dyz + 144 0.614681 11 F dyz 163 0.614702 12 F dyz + + Vector 134 Occ=0.000000D+00 E= 1.979852D+00 + MO Center= 1.0D+00, -3.7D-06, -3.6D-04, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.089964 9 F s 113 -1.089919 10 F s + 132 -1.090040 11 F s 151 1.090085 12 F s + 98 -0.972612 9 F s 117 0.972611 10 F s + 136 0.972859 11 F s 155 -0.972854 12 F s + 106 -0.643117 9 F dyz 125 -0.643113 10 F dyz + + Vector 135 Occ=0.000000D+00 E= 2.005191D+00 + MO Center= 9.3D-01, -2.5D-05, 1.2D-05, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 10.791559 7 C s 79 -10.791544 8 C s + 59 4.064771 7 C pz 78 4.064791 8 C pz + 56 -3.298094 7 C s 75 3.298096 8 C s + 63 -2.311596 7 C pz 82 -2.311594 8 C pz + 98 -1.942488 9 F s 117 -1.942436 10 F s + + Vector 136 Occ=0.000000D+00 E= 2.045531D+00 + MO Center= 9.4D-01, -2.7D-05, -9.5D-06, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.402169 9 F s 113 1.402222 10 F s + 132 1.402223 11 F s 151 1.402172 12 F s + 98 -0.798690 9 F s 117 -0.798734 10 F s + 136 -0.798766 11 F s 155 -0.798721 12 F s + 59 -0.779337 7 C pz 78 0.779231 8 C pz + + Vector 137 Occ=0.000000D+00 E= 2.116997D+00 + MO Center= -3.0D+00, -2.2D-07, -2.3D-07, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.464825 1 C s 29 -5.464826 2 C s + 60 -2.339249 7 C s 79 2.339251 8 C s + 6 -1.468141 1 C s 25 1.468141 2 C s + 13 -1.027874 1 C pz 32 -1.027874 2 C pz + 14 0.704723 1 C dxx 33 -0.704723 2 C dxx + + Vector 138 Occ=0.000000D+00 E= 2.176792D+00 + MO Center= -1.2D+00, 1.2D-05, 1.4D-05, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 13.908327 7 C s 79 -13.908293 8 C s + 63 -3.020452 7 C pz 82 -3.020440 8 C pz + 10 -2.031672 1 C s 29 2.031661 2 C s + 94 1.585145 9 F s 113 1.585085 10 F s + 132 -1.585049 11 F s 151 -1.585109 12 F s + + Vector 139 Occ=0.000000D+00 E= 2.179041D+00 + MO Center= -7.3D-01, 7.8D-06, 2.2D-05, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 17.522348 7 C s 79 -17.522301 8 C s + 63 -3.840889 7 C pz 82 -3.840873 8 C pz + 10 -3.708296 1 C s 29 3.708281 2 C s + 59 -2.092315 7 C pz 78 -2.092310 8 C pz + 94 1.710601 9 F s 113 1.710550 10 F s + + Vector 140 Occ=0.000000D+00 E= 2.207748D+00 + MO Center= 1.0D+00, 6.4D-04, 4.1D-07, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.175163 9 F s 113 -1.173431 10 F s + 132 -1.173424 11 F s 151 1.175151 12 F s + 58 -0.752918 7 C py 77 -0.752903 8 C py + 90 -0.542917 9 F s 109 0.542218 10 F s + 128 0.542216 11 F s 147 -0.542912 12 F s + + Vector 141 Occ=0.000000D+00 E= 2.214222D+00 + MO Center= 8.8D-01, -6.6D-04, -4.0D-05, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.907363 9 F s 113 1.908474 10 F s + 132 1.908555 11 F s 151 1.907448 12 F s + 60 1.653114 7 C s 79 1.653903 8 C s + 98 -1.485262 9 F s 117 -1.485435 10 F s + 136 -1.485487 11 F s 155 -1.485313 12 F s + + Vector 142 Occ=0.000000D+00 E= 2.281386D+00 + MO Center= 1.0D+00, 2.5D-05, 1.0D-06, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.798109 9 F dxy 122 -0.798085 10 F dxy + 141 -0.798084 11 F dxy 160 0.798108 12 F dxy + 66 0.771527 7 C dxz 85 -0.771521 8 C dxz + 104 0.332853 9 F dxz 123 0.332821 10 F dxz + 142 -0.332822 11 F dxz 161 -0.332854 12 F dxz + + Vector 143 Occ=0.000000D+00 E= 2.311896D+00 + MO Center= 1.0D+00, -3.8D-05, -4.2D-06, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.549667 7 C py 77 -3.549671 8 C py + 94 -2.145387 9 F s 113 2.145502 10 F s + 132 -2.145514 11 F s 151 2.145394 12 F s + 90 0.639204 9 F s 109 -0.639250 10 F s + 128 0.639255 11 F s 147 -0.639207 12 F s + + Vector 144 Occ=0.000000D+00 E= 2.386520D+00 + MO Center= 1.0D+00, -3.5D-05, 4.0D-06, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.071426 7 C dxy 84 1.071420 8 C dxy + 103 0.586961 9 F dxy 104 0.587531 9 F dxz + 122 0.587001 10 F dxy 123 -0.587553 10 F dxz + 141 0.586998 11 F dxy 142 0.587551 11 F dxz + 160 0.586958 12 F dxy 161 -0.587528 12 F dxz + + Vector 145 Occ=0.000000D+00 E= 2.440537D+00 + MO Center= 9.5D-01, -2.8D-06, -2.3D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 6.270685 7 C s 75 -6.270689 8 C s + 59 -4.039274 7 C pz 78 -4.039275 8 C pz + 60 2.258580 7 C s 79 -2.258578 8 C s + 64 -0.745370 7 C dxx 83 0.745372 8 C dxx + 63 -0.729757 7 C pz 82 -0.729756 8 C pz + + Vector 146 Occ=0.000000D+00 E= 2.531000D+00 + MO Center= -3.0D+00, -2.6D-07, -4.5D-08, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.678396 1 C dyz 37 1.678396 2 C dyz + 12 -1.235094 1 C py 31 1.235094 2 C py + 41 0.875855 3 H s 44 -0.875855 4 H s + 47 0.875855 5 H s 50 -0.875855 6 H s + 39 -0.506457 3 H s 42 0.506457 4 H s + + Vector 147 Occ=0.000000D+00 E= 2.552497D+00 + MO Center= -2.9D+00, -1.1D-07, -8.0D-08, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -2.818321 7 C s 79 2.818321 8 C s + 6 2.780868 1 C s 25 -2.780868 2 C s + 9 -1.633903 1 C pz 28 -1.633903 2 C pz + 19 1.145654 1 C dzz 38 -1.145654 2 C dzz + 5 -0.769430 1 C pz 24 -0.769430 2 C pz + + Vector 148 Occ=0.000000D+00 E= 2.680842D+00 + MO Center= 1.0D+00, 2.5D-04, -4.2D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.318059 7 C dxy 84 -1.318063 8 C dxy + 103 0.562248 9 F dxy 122 0.561683 10 F dxy + 141 -0.561686 11 F dxy 160 -0.562251 12 F dxy + 104 0.532590 9 F dxz 123 -0.532509 10 F dxz + 142 -0.532512 11 F dxz 161 0.532593 12 F dxz + + Vector 149 Occ=0.000000D+00 E= 2.683823D+00 + MO Center= 1.0D+00, -2.5D-04, -2.9D-06, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.483560 7 C dxz 85 1.483563 8 C dxz + 60 -1.064488 7 C s 79 1.064487 8 C s + 10 0.733551 1 C s 29 -0.733552 2 C s + 103 0.650258 9 F dxy 122 -0.650752 10 F dxy + 141 0.650755 11 F dxy 160 -0.650261 12 F dxy + + Vector 150 Occ=0.000000D+00 E= 2.799559D+00 + MO Center= 1.0D+00, -5.7D-06, 1.4D-06, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.607838 7 C s 75 1.607839 8 C s + 59 0.865966 7 C pz 78 -0.865966 8 C pz + 67 -0.620329 7 C dyy 86 -0.620327 8 C dyy + 94 -0.556228 9 F s 113 -0.556229 10 F s + 132 -0.556230 11 F s 151 -0.556228 12 F s + + Vector 151 Occ=0.000000D+00 E= 2.881767D+00 + MO Center= 1.0D+00, 1.8D-06, 3.3D-07, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.000320 7 C py 77 -4.000318 8 C py + 94 -1.628300 9 F s 113 1.628302 10 F s + 132 -1.628301 11 F s 151 1.628301 12 F s + 98 -1.506632 9 F s 117 1.506613 10 F s + 136 -1.506610 11 F s 155 1.506630 12 F s + + Vector 152 Occ=0.000000D+00 E= 3.123201D+00 + MO Center= 9.9D-01, 1.1D-04, 5.5D-06, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.132906 7 C s 75 2.132888 8 C s + 94 -1.671287 9 F s 113 -1.671086 10 F s + 132 -1.671079 11 F s 151 -1.671278 12 F s + 59 1.040112 7 C pz 78 -1.040105 8 C pz + 96 0.916235 9 F py 115 -0.916090 10 F py + + Vector 153 Occ=0.000000D+00 E= 3.155603D+00 + MO Center= 1.0D+00, -1.2D-04, 9.4D-07, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.388858 7 C py 77 1.388855 8 C py + 68 1.257001 7 C dyz 87 -1.256995 8 C dyz + 94 -1.194814 9 F s 113 1.195101 10 F s + 132 1.195099 11 F s 151 -1.194815 12 F s + 54 0.935299 7 C py 73 0.935298 8 C py + + Vector 154 Occ=0.000000D+00 E= 3.263976D+00 + MO Center= 1.0D+00, -2.6D-06, -1.9D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.996882 7 C s 75 -1.996880 8 C s + 59 -1.816216 7 C pz 78 -1.816218 8 C pz + 69 -0.966057 7 C dzz 88 0.966057 8 C dzz + 67 0.910470 7 C dyy 86 -0.910471 8 C dyy + 106 -0.597656 9 F dyz 125 0.597663 10 F dyz + + Vector 155 Occ=0.000000D+00 E= 3.291636D+00 + MO Center= 1.0D+00, 7.2D-06, -5.8D-06, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.068714 7 C s 75 -3.068727 8 C s + 60 -2.555010 7 C s 79 2.555012 8 C s + 59 1.684440 7 C pz 78 1.684446 8 C pz + 94 -1.580674 9 F s 113 -1.580650 10 F s + 132 1.580660 11 F s 151 1.580682 12 F s + + Vector 156 Occ=0.000000D+00 E= 3.450640D+00 + MO Center= 1.0D+00, -1.3D-05, -2.1D-06, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.286532 7 C py 77 -3.286535 8 C py + 68 2.123288 7 C dyz 87 2.123291 8 C dyz + 98 -1.600785 9 F s 117 1.600804 10 F s + 136 -1.600806 11 F s 155 1.600786 12 F s + 94 -1.244500 9 F s 113 1.244541 10 F s + + Vector 157 Occ=0.000000D+00 E= 3.979222D+00 + MO Center= -3.0D+00, -5.5D-08, 3.3D-07, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.106867 1 C s 21 2.106866 2 C s + 17 -1.334373 1 C dyy 36 -1.334372 2 C dyy + 14 -1.310339 1 C dxx 33 -1.310338 2 C dxx + 19 -1.252786 1 C dzz 38 -1.252785 2 C dzz + 6 1.243666 1 C s 25 1.243665 2 C s + + Vector 158 Occ=0.000000D+00 E= 4.081513D+00 + MO Center= -3.0D+00, -3.4D-08, -3.4D-07, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 3.071932 7 C s 79 -3.071932 8 C s + 6 -2.276523 1 C s 25 2.276524 2 C s + 2 -1.945963 1 C s 21 1.945964 2 C s + 19 1.718884 1 C dzz 38 -1.718885 2 C dzz + 17 1.285380 1 C dyy 36 -1.285380 2 C dyy + + Vector 159 Occ=0.000000D+00 E= 4.338856D+00 + MO Center= 9.9D-01, -6.3D-08, 8.5D-07, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.861285 7 C s 71 1.861283 8 C s + 67 -1.579011 7 C dyy 86 -1.579009 8 C dyy + 69 -1.378138 7 C dzz 88 -1.378135 8 C dzz + 56 1.335664 7 C s 75 1.335662 8 C s + 64 -1.277093 7 C dxx 83 -1.277092 8 C dxx + + Vector 160 Occ=0.000000D+00 E= 4.758286D+00 + MO Center= 9.9D-01, 1.5D-07, -7.2D-07, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 7.826147 7 C s 79 -7.826146 8 C s + 56 -2.043089 7 C s 75 2.043089 8 C s + 69 1.900245 7 C dzz 88 -1.900247 8 C dzz + 10 -1.721973 1 C s 29 1.721973 2 C s + 67 1.670509 7 C dyy 86 -1.670511 8 C dyy + + Vector 161 Occ=0.000000D+00 E= 5.487488D+00 + MO Center= 1.0D+00, 4.2D-05, 1.3D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.819896 9 F s 113 -6.819588 10 F s + 132 -6.819575 11 F s 151 6.819886 12 F s + 102 -1.938836 9 F dxx 121 1.938757 10 F dxx + 140 1.938754 11 F dxx 159 -1.938833 12 F dxx + 90 -1.864065 9 F s 109 1.863983 10 F s + + Vector 162 Occ=0.000000D+00 E= 5.674461D+00 + MO Center= 8.4D-01, -4.3D-05, 4.6D-06, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.673388 9 F s 113 7.673661 10 F s + 132 7.673631 11 F s 151 7.673359 12 F s + 98 -2.757824 9 F s 117 -2.757890 10 F s + 136 -2.757879 11 F s 155 -2.757812 12 F s + 60 2.734187 7 C s 79 2.734065 8 C s + + Vector 163 Occ=0.000000D+00 E= 6.058113D+00 + MO Center= 9.5D-01, 7.4D-06, -4.9D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 31.040652 7 C s 79 -31.040663 8 C s + 94 7.787162 9 F s 113 7.787072 10 F s + 132 -7.787104 11 F s 151 -7.787190 12 F s + 63 -6.711628 7 C pz 82 -6.711630 8 C pz + 10 -5.027808 1 C s 29 5.027811 2 C s + + Vector 164 Occ=0.000000D+00 E= 6.808853D+00 + MO Center= 1.0D+00, -8.9D-06, -1.5D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 9.735261 9 F s 113 -9.735329 10 F s + 132 9.735338 11 F s 151 -9.735268 12 F s + 58 -6.154999 7 C py 77 6.154999 8 C py + 90 -2.557849 9 F s 109 2.557867 10 F s + 128 -2.557870 11 F s 147 2.557851 12 F s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + + Vector 1 Occ=1.000000D+00 E=-2.497647D+01 + MO Center= 1.0D+00, 1.0D+00, -2.5D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.683911 9 F s 146 -0.686408 12 F s + 108 0.155065 10 F s 127 -0.149673 11 F s + + Vector 2 Occ=1.000000D+00 E=-2.497646D+01 + MO Center= 1.0D+00, 4.8D-01, 8.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 0.662548 12 F s 89 0.517087 9 F s + 108 0.506207 10 F s 127 -0.150930 11 F s + + Vector 3 Occ=1.000000D+00 E=-2.497646D+01 + MO Center= 1.0D+00, -5.4D-01, 6.2D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.672470 11 F s 108 -0.529159 10 F s + 89 0.463606 9 F s 146 0.195607 12 F s + + Vector 4 Occ=1.000000D+00 E=-2.497645D+01 + MO Center= 1.0D+00, -9.4D-01, -9.1D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.698546 11 F s 108 0.651970 10 F s + 146 -0.192293 12 F s 89 -0.187937 9 F s + + Vector 5 Occ=1.000000D+00 E=-1.058257D+01 + MO Center= 1.0D+00, 4.3D-09, -8.9D-04, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.701687 7 C s 70 0.702630 8 C s + 52 0.034607 7 C s 71 0.034655 8 C s + + Vector 6 Occ=1.000000D+00 E=-1.058162D+01 + MO Center= 1.0D+00, 3.8D-09, 8.9D-04, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.702951 7 C s 70 -0.702008 8 C s + 52 0.035353 7 C s 71 -0.035306 8 C s + + Vector 7 Occ=1.000000D+00 E=-1.017837D+01 + MO Center= -3.0D+00, 1.1D-09, -4.8D-05, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701956 1 C s 20 0.702006 2 C s + 2 0.034169 1 C s 21 0.034172 2 C s + + Vector 8 Occ=1.000000D+00 E=-1.017750D+01 + MO Center= -3.0D+00, 1.2D-09, 4.8D-05, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702302 1 C s 20 -0.702251 2 C s + 2 0.034677 1 C s 21 -0.034675 2 C s + + Vector 9 Occ=1.000000D+00 E=-1.524643D+00 + MO Center= 1.0D+00, 1.1D-04, 5.9D-05, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 0.236609 9 F s 109 0.236579 10 F s + 128 0.236567 11 F s 147 0.236599 12 F s + 94 0.213510 9 F s 113 0.213483 10 F s + 132 0.213472 11 F s 151 0.213500 12 F s + 52 0.131501 7 C s 71 0.131496 8 C s + Vector 10 Occ=1.000000D+00 E=-1.511226D+00 MO Center= 1.0D+00, 1.2D-04, -5.8D-05, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5309,16 +9871,17 @@ rate(mb/s): 0.00e+00 0.00e+00 128 -0.244223 11 F s 147 -0.244256 12 F s 94 0.219572 9 F s 113 0.219540 10 F s 132 -0.219549 11 F s 151 -0.219583 12 F s - + Vector 11 Occ=1.000000D+00 E=-1.469219D+00 - MO Center= 1.0D+00, -1.1D-04, 8.3D-05, r^2= 3.0D+00 + MO Center= 1.0D+00, -1.1D-04, 8.4D-05, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 0.259235 9 F s 109 -0.259262 10 F s - 128 -0.259247 11 F s 147 0.259218 12 F s - 94 0.225649 9 F s 113 -0.225672 10 F s + 128 -0.259247 11 F s 147 0.259217 12 F s + 94 0.225649 9 F s 113 -0.225673 10 F s 132 -0.225657 11 F s 151 0.225631 12 F s - + 54 0.112786 7 C py 73 0.112780 8 C py + Vector 12 Occ=1.000000D+00 E=-1.458755D+00 MO Center= 1.0D+00, -1.2D-04, -8.3D-05, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5327,17 +9890,20 @@ rate(mb/s): 0.00e+00 0.00e+00 132 0.262340 11 F s 151 -0.262313 12 F s 90 0.258399 9 F s 109 -0.258429 10 F s 128 0.258446 11 F s 147 -0.258415 12 F s - + 89 -0.116060 9 F s 108 0.116073 10 F s + Vector 13 Occ=1.000000D+00 E=-1.020748D+00 - MO Center= 9.9D-01, 1.7D-05, 3.5D-07, r^2= 1.5D+00 + MO Center= 9.9D-01, 1.7D-05, 3.8D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.293943 7 C s 71 0.293943 8 C s 56 0.210209 7 C s 75 0.210210 8 C s 55 -0.207083 7 C pz 74 0.207083 8 C pz - + 51 -0.141601 7 C s 70 -0.141601 8 C s + 94 -0.121645 9 F s 113 -0.121642 10 F s + Vector 14 Occ=1.000000D+00 E=-8.782844D-01 - MO Center= 1.0D+00, 7.4D-05, 1.7D-05, r^2= 3.5D+00 + MO Center= 1.0D+00, 7.5D-05, 1.7D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.243247 7 C s 79 -0.243247 8 C s @@ -5345,7 +9911,7 @@ rate(mb/s): 0.00e+00 0.00e+00 130 0.233533 11 F py 149 -0.233553 12 F py 52 -0.194086 7 C s 71 0.194087 8 C s 56 -0.178278 7 C s 75 0.178279 8 C s - + Vector 15 Occ=1.000000D+00 E=-8.341286D-01 MO Center= 1.0D+00, 2.7D-04, -1.6D-05, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5353,7 +9919,9 @@ rate(mb/s): 0.00e+00 0.00e+00 55 0.289517 7 C pz 74 -0.289520 8 C pz 92 -0.256939 9 F py 111 0.256858 10 F py 130 0.256860 11 F py 149 -0.256943 12 F py - + 96 -0.136755 9 F py 115 0.136712 10 F py + 134 0.136713 11 F py 153 -0.136757 12 F py + Vector 16 Occ=1.000000D+00 E=-8.263927D-01 MO Center= 1.0D+00, -2.4D-04, 2.6D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5363,9 +9931,9 @@ rate(mb/s): 0.00e+00 0.00e+00 131 -0.212043 11 F pz 150 0.212051 12 F pz 92 -0.170170 9 F py 111 -0.170280 10 F py 130 -0.170277 11 F py 149 -0.170166 12 F py - + Vector 17 Occ=1.000000D+00 E=-7.834865D-01 - MO Center= 1.0D+00, -5.8D-05, -2.4D-05, r^2= 3.6D+00 + MO Center= 1.0D+00, -5.8D-05, -2.5D-05, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.228253 7 C py 73 -0.228259 8 C py @@ -5373,9 +9941,9 @@ rate(mb/s): 0.00e+00 0.00e+00 130 0.217045 11 F py 149 0.217025 12 F py 93 -0.210025 9 F pz 112 0.210023 10 F pz 131 0.210026 11 F pz 150 -0.210029 12 F pz - + Vector 18 Occ=1.000000D+00 E=-7.718574D-01 - MO Center= 9.9D-01, 6.6D-05, 9.1D-06, r^2= 2.8D+00 + MO Center= 9.9D-01, 6.6D-05, 9.3D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.258095 9 F px 110 0.258071 10 F px @@ -5383,9 +9951,9 @@ rate(mb/s): 0.00e+00 0.00e+00 53 0.242985 7 C px 72 0.242985 8 C px 95 0.155581 9 F px 114 0.155565 10 F px 133 0.155563 11 F px 152 0.155579 12 F px - + Vector 19 Occ=1.000000D+00 E=-7.289104D-01 - MO Center= 9.9D-01, 1.4D-04, -6.8D-06, r^2= 3.3D+00 + MO Center= 9.9D-01, 1.4D-04, -7.0D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.306252 9 F px 110 0.306207 10 F px @@ -5393,7 +9961,7 @@ rate(mb/s): 0.00e+00 0.00e+00 60 -0.204025 7 C s 79 0.204024 8 C s 95 0.187802 9 F px 114 0.187773 10 F px 133 -0.187772 11 F px 152 -0.187803 12 F px - + Vector 20 Occ=1.000000D+00 E=-7.247694D-01 MO Center= -3.0D+00, 1.9D-06, -2.1D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5401,7 +9969,9 @@ rate(mb/s): 0.00e+00 0.00e+00 2 0.324275 1 C s 21 0.324275 2 C s 6 0.225844 1 C s 25 0.225845 2 C s 1 -0.161299 1 C s 20 -0.161299 2 C s - + 5 -0.132738 1 C pz 24 0.132738 2 C pz + 39 0.075267 3 H s 42 0.075266 4 H s + Vector 21 Occ=1.000000D+00 E=-7.009722D-01 MO Center= 1.0D+00, 1.3D-04, 3.7D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5411,7 +9981,7 @@ rate(mb/s): 0.00e+00 0.00e+00 60 -0.226541 7 C s 79 0.226542 8 C s 97 0.188123 9 F pz 116 0.188103 10 F pz 135 0.188097 11 F pz 154 0.188118 12 F pz - + Vector 22 Occ=1.000000D+00 E=-6.802097D-01 MO Center= 9.9D-01, -5.0D-05, 1.6D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5420,18 +9990,20 @@ rate(mb/s): 0.00e+00 0.00e+00 129 -0.336099 11 F px 148 0.336083 12 F px 95 0.210995 9 F px 114 -0.211002 10 F px 133 -0.210977 11 F px 152 0.210969 12 F px - + 99 0.051481 9 F px 118 -0.051480 10 F px + Vector 23 Occ=1.000000D+00 E=-6.738908D-01 MO Center= 1.0D+00, -1.4D-04, -1.6D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.340811 9 F px 110 -0.340851 10 F px + 91 0.340810 9 F px 110 -0.340851 10 F px 129 0.340891 11 F px 148 -0.340849 12 F px 95 0.215781 9 F px 114 -0.215805 10 F px 133 0.215829 11 F px 152 -0.215805 12 F px - + 99 0.044755 9 F px 118 -0.044757 10 F px + Vector 24 Occ=1.000000D+00 E=-6.698940D-01 - MO Center= 1.0D+00, 7.6D-04, 5.8D-05, r^2= 3.5D+00 + MO Center= 1.0D+00, 7.6D-04, 5.9D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.274005 9 F py 111 0.273970 10 F py @@ -5439,17 +10011,17 @@ rate(mb/s): 0.00e+00 0.00e+00 93 -0.201898 9 F pz 112 0.201551 10 F pz 131 -0.201541 11 F pz 150 0.201885 12 F pz 96 0.170553 9 F py 115 0.170526 10 F py - + Vector 25 Occ=1.000000D+00 E=-6.649091D-01 MO Center= 1.0D+00, -8.0D-04, -3.9D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.313321 9 F pz 112 0.313549 10 F pz + 93 0.313320 9 F pz 112 0.313549 10 F pz 131 -0.313557 11 F pz 150 -0.313332 12 F pz 97 0.197123 9 F pz 116 0.197267 10 F pz 135 -0.197272 11 F pz 154 -0.197130 12 F pz 55 -0.192198 7 C pz 74 0.192198 8 C pz - + Vector 26 Occ=1.000000D+00 E=-6.495411D-01 MO Center= 1.0D+00, -1.5D-04, -6.1D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5459,18 +10031,19 @@ rate(mb/s): 0.00e+00 0.00e+00 92 0.248204 9 F py 111 0.248224 10 F py 130 -0.248237 11 F py 149 -0.248216 12 F py 97 -0.160360 9 F pz 116 0.160384 10 F pz - + Vector 27 Occ=1.000000D+00 E=-5.195553D-01 - MO Center= -3.0D+00, 3.5D-06, 4.9D-07, r^2= 2.0D+00 + MO Center= -3.0D+00, 3.5D-06, 5.0D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.280790 1 C s 25 -0.280790 2 C s 2 0.263080 1 C s 21 -0.263080 2 C s 60 -0.213347 7 C s 79 0.213348 8 C s 5 0.179794 1 C pz 24 0.179794 2 C pz - + 39 0.145989 3 H s 42 0.145988 4 H s + Vector 28 Occ=1.000000D+00 E=-4.734842D-01 - MO Center= 9.9D-01, -1.3D-05, -5.7D-06, r^2= 2.1D+00 + MO Center= 9.9D-01, -1.3D-05, -5.6D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.394180 7 C px 72 0.394183 8 C px @@ -5478,50 +10051,57 @@ rate(mb/s): 0.00e+00 0.00e+00 91 -0.228081 9 F px 110 -0.228088 10 F px 129 -0.228090 11 F px 148 -0.228083 12 F px 95 -0.162607 9 F px 114 -0.162611 10 F px - + Vector 29 Occ=1.000000D+00 E=-4.185755D-01 - MO Center= -3.0D+00, 4.9D-06, 1.3D-07, r^2= 1.7D+00 + MO Center= -3.0D+00, 4.9D-06, 1.4D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.360340 1 C py 23 0.360340 2 C py 39 0.151958 3 H s 42 -0.151956 4 H s 45 -0.151956 5 H s 48 0.151958 6 H s - + 8 0.141559 1 C py 27 0.141559 2 C py + 40 0.060541 3 H s 43 -0.060538 4 H s + Vector 30 Occ=1.000000D+00 E=-3.804857D-01 - MO Center= -3.0D+00, -4.5D-06, -1.8D-07, r^2= 1.8D+00 + MO Center= -3.0D+00, -4.5D-06, -1.9D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.430860 1 C pz 24 -0.430860 2 C pz - + 39 0.129494 3 H s 42 0.129497 4 H s + 45 0.129497 5 H s 48 0.129495 6 H s + 9 0.119652 1 C pz 28 -0.119652 2 C pz + 40 0.090421 3 H s 43 0.090421 4 H s + Vector 31 Occ=1.000000D+00 E=-2.945934D-01 - MO Center= -3.0D+00, -1.7D-06, 1.7D-07, r^2= 2.2D+00 + MO Center= -3.0D+00, -1.7D-06, 1.6D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.341161 1 C py 23 -0.341161 2 C py 39 0.196930 3 H s 42 -0.196930 4 H s 45 0.196930 5 H s 48 -0.196930 6 H s 8 0.180909 1 C py 27 -0.180910 2 C py - + 40 0.123032 3 H s 43 -0.123029 4 H s + Vector 32 Occ=1.000000D+00 E=-2.382050D-01 MO Center= 1.1D+00, -3.6D-04, -8.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.825148 7 C s 79 1.824267 8 C s + 60 1.825153 7 C s 79 1.824263 8 C s 98 -0.781069 9 F s 117 -0.781236 10 F s - 136 -0.781249 11 F s 155 -0.781069 12 F s - 63 0.600655 7 C pz 82 -0.600923 8 C pz + 136 -0.781249 11 F s 155 -0.781068 12 F s + 63 0.600654 7 C pz 82 -0.600924 8 C pz 11 -0.413189 1 C px 30 -0.413171 2 C px - + Vector 33 Occ=0.000000D+00 E=-2.121822D-01 MO Center= 9.7D-01, 7.2D-06, 4.0D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 14.307880 7 C s 79 -14.307922 8 C s - 63 -4.903058 7 C pz 82 -4.903064 8 C pz + 60 14.307877 7 C s 79 -14.307920 8 C s + 63 -4.903057 7 C pz 82 -4.903063 8 C pz 10 -2.693509 1 C s 29 2.693519 2 C s 13 0.741534 1 C pz 32 0.741540 2 C pz 98 0.298807 9 F s 117 0.298787 10 F s - + Vector 34 Occ=0.000000D+00 E=-2.058476D-01 MO Center= 9.7D-01, 3.8D-04, 1.6D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5531,36 +10111,37 @@ rate(mb/s): 0.00e+00 0.00e+00 136 0.609327 11 F s 155 -0.609516 12 F s 58 0.323688 7 C py 77 0.323685 8 C py 101 0.187360 9 F pz 120 -0.187359 10 F pz - + Vector 35 Occ=0.000000D+00 E=-1.875678D-01 MO Center= 1.0D+00, -1.9D-06, 1.6D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 3.979129 7 C s 79 -3.979047 8 C s + 60 3.979130 7 C s 79 -3.979048 8 C s 63 -1.083495 7 C pz 82 -1.083027 8 C pz 61 -0.743407 7 C px 80 0.743009 8 C px 57 -0.553528 7 C px 76 0.553582 8 C px 53 -0.509336 7 C px 72 0.509382 8 C px - + Vector 36 Occ=0.000000D+00 E=-1.858257D-01 - MO Center= 1.2D-01, -5.2D-07, -1.0D-04, r^2= 1.1D+01 + MO Center= 1.2D-01, -5.1D-07, -1.0D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.001645 7 C px 80 1.001991 8 C px - 60 -0.778570 7 C s 79 -0.780022 8 C s - 63 0.611207 7 C pz 82 -0.611591 8 C pz - 10 0.405587 1 C s 29 0.405743 2 C s + 60 -0.778568 7 C s 79 -0.780024 8 C s + 63 0.611206 7 C pz 82 -0.611592 8 C pz + 10 0.405587 1 C s 29 0.405744 2 C s 11 0.376155 1 C px 30 0.376246 2 C px - + Vector 37 Occ=0.000000D+00 E=-1.566428D-01 MO Center= 1.4D+00, 1.0D-05, -2.3D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 2.300785 7 C pz 82 -2.300918 8 C pz + 63 2.300783 7 C pz 82 -2.300920 8 C pz 101 -0.331631 9 F pz 120 -0.331632 10 F pz 139 0.331636 11 F pz 158 0.331637 12 F pz - 13 -0.247151 1 C pz 32 0.247161 2 C pz - + 13 -0.247150 1 C pz 32 0.247161 2 C pz + 10 0.123760 1 C s 29 0.123837 2 C s + Vector 38 Occ=0.000000D+00 E=-1.532836D-01 MO Center= 1.1D+00, 3.7D-05, -5.3D-06, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5570,17 +10151,17 @@ rate(mb/s): 0.00e+00 0.00e+00 136 -0.907967 11 F s 155 0.907996 12 F s 12 -0.455788 1 C py 31 0.455789 2 C py 58 0.331929 7 C py 77 -0.331931 8 C py - + Vector 39 Occ=0.000000D+00 E=-1.294029D-01 MO Center= 1.8D+00, 4.8D-06, -1.5D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 8.085933 7 C s 79 -8.085919 8 C s + 60 8.085942 7 C s 79 -8.085929 8 C s 61 -4.153266 7 C px 80 4.153269 8 C px - 10 -2.015441 1 C s 29 2.015439 2 C s - 63 -1.498584 7 C pz 82 -1.498567 8 C pz + 10 -2.015442 1 C s 29 2.015441 2 C s + 63 -1.498587 7 C pz 82 -1.498570 8 C pz 11 -1.271593 1 C px 30 1.271590 2 C px - + Vector 40 Occ=0.000000D+00 E=-1.237180D-01 MO Center= 1.1D+00, -1.3D-05, -3.2D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5590,29 +10171,29 @@ rate(mb/s): 0.00e+00 0.00e+00 136 0.464194 11 F s 155 -0.464146 12 F s 58 -0.409430 7 C py 77 -0.409428 8 C py 94 0.405644 9 F s 113 -0.405654 10 F s - + Vector 41 Occ=0.000000D+00 E=-1.184346D-01 MO Center= 1.1D+00, -9.3D-06, 1.8D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 43.890791 7 C s 79 -43.890779 8 C s - 63 -11.376983 7 C pz 82 -11.376959 8 C pz - 10 -6.239711 1 C s 29 6.239706 2 C s - 13 1.260372 1 C pz 32 1.260369 2 C pz + 60 43.890797 7 C s 79 -43.890786 8 C s + 63 -11.376985 7 C pz 82 -11.376960 8 C pz + 10 -6.239713 1 C s 29 6.239708 2 C s + 13 1.260373 1 C pz 32 1.260370 2 C pz 56 1.064834 7 C s 75 -1.064826 8 C s - + Vector 42 Occ=0.000000D+00 E=-1.123664D-01 MO Center= -1.7D+00, 2.7D-06, -3.4D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.648309 7 C px 80 0.648304 8 C px - 60 -0.526170 7 C s 79 -0.527000 8 C s - 63 0.445436 7 C pz 82 -0.445655 8 C pz + 60 -0.526178 7 C s 79 -0.526993 8 C s + 63 0.445438 7 C pz 82 -0.445652 8 C pz 3 0.353812 1 C px 22 0.353813 2 C px 11 0.294351 1 C px 30 0.294360 2 C px - - Vector 43 Occ=0.000000D+00 E=-2.532304D-02 - MO Center= 8.0D-01, 7.1D-05, 7.4D-05, r^2= 9.1D+00 + + Vector 43 Occ=0.000000D+00 E=-2.532305D-02 + MO Center= 8.0D-01, 7.1D-05, 7.5D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.089475 7 C s 75 1.089481 8 C s @@ -5620,47 +10201,47 @@ rate(mb/s): 0.00e+00 0.00e+00 138 -0.728719 11 F py 157 0.728812 12 F py 10 -0.589664 1 C s 29 -0.589483 2 C s 98 -0.402420 9 F s 117 -0.402389 10 F s - - Vector 44 Occ=0.000000D+00 E=-1.643591D-02 - MO Center= 9.4D-01, 2.3D-07, -3.8D-05, r^2= 9.0D+00 + + Vector 44 Occ=0.000000D+00 E=-1.643592D-02 + MO Center= 9.4D-01, 2.2D-07, -3.8D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 43.448108 7 C s 79 -43.448141 8 C s + 60 43.448111 7 C s 79 -43.448143 8 C s 63 -10.338184 7 C pz 82 -10.338188 8 C pz - 10 -5.829497 1 C s 29 5.829522 2 C s + 10 -5.829499 1 C s 29 5.829525 2 C s 98 -1.637306 9 F s 117 -1.637321 10 F s 136 1.637355 11 F s 155 1.637321 12 F s - + Vector 45 Occ=0.000000D+00 E=-1.403090D-02 MO Center= 8.9D-01, 2.8D-05, 2.2D-05, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.682102 9 F px 118 -0.682062 10 F px + 99 0.682103 9 F px 118 -0.682062 10 F px 137 -0.682047 11 F px 156 0.682087 12 F px - 98 -0.466030 9 F s 117 0.466111 10 F s - 136 0.466097 11 F s 155 -0.466068 12 F s + 98 -0.466030 9 F s 117 0.466112 10 F s + 136 0.466097 11 F s 155 -0.466069 12 F s 58 0.225213 7 C py 77 0.225220 8 C py - - Vector 46 Occ=0.000000D+00 E= 3.477369D-03 + + Vector 46 Occ=0.000000D+00 E= 3.477367D-03 MO Center= 7.4D-01, 1.4D-05, 2.9D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.325282 7 C s 75 1.325241 8 C s - 60 -1.307227 7 C s 79 -1.306289 8 C s + 60 -1.307224 7 C s 79 -1.306292 8 C s 94 -0.469871 9 F s 98 0.468628 9 F s 113 -0.469862 10 F s 117 0.468657 10 F s 132 -0.469850 11 F s 136 0.468640 11 F s - + Vector 47 Occ=0.000000D+00 E= 2.031447D-02 MO Center= 7.2D-01, 5.5D-05, -6.0D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 9.792181 7 C s 79 -9.792218 8 C s - 63 -2.485624 7 C pz 82 -2.485630 8 C pz + 60 9.792180 7 C s 79 -9.792216 8 C s + 63 -2.485623 7 C pz 82 -2.485630 8 C pz 59 -1.231031 7 C pz 78 -1.231049 8 C pz 100 -0.899225 9 F py 119 0.899109 10 F py 138 -0.899141 11 F py 157 0.899246 12 F py - + Vector 48 Occ=0.000000D+00 E= 2.629838D-02 MO Center= 1.0D+00, 4.9D-05, 1.8D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5670,7 +10251,7 @@ rate(mb/s): 0.00e+00 0.00e+00 98 -0.645774 9 F s 117 0.645655 10 F s 136 0.645651 11 F s 155 -0.645780 12 F s 58 0.631389 7 C py 77 0.631373 8 C py - + Vector 49 Occ=0.000000D+00 E= 6.180274D-02 MO Center= 8.5D-01, 7.8D-05, -2.3D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5680,17 +10261,17 @@ rate(mb/s): 0.00e+00 0.00e+00 137 0.849161 11 F px 156 -0.849277 12 F px 98 -0.594717 9 F s 117 0.594672 10 F s 136 -0.594708 11 F s 155 0.594751 12 F s - + Vector 50 Occ=0.000000D+00 E= 8.322604D-02 - MO Center= -2.7D-01, 1.5D-05, 1.9D-04, r^2= 1.3D+01 + MO Center= -2.7D-01, 1.6D-05, 1.9D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 16.976510 7 C s 79 -16.976655 8 C s - 10 -6.746892 1 C s 29 6.746851 2 C s - 63 -4.779445 7 C pz 82 -4.779342 8 C pz + 60 16.976513 7 C s 79 -16.976658 8 C s + 10 -6.746895 1 C s 29 6.746853 2 C s + 63 -4.779446 7 C pz 82 -4.779343 8 C pz 61 -1.876187 7 C px 80 1.876086 8 C px - 13 1.708887 1 C pz 32 1.708889 2 C pz - + 13 1.708888 1 C pz 32 1.708889 2 C pz + Vector 51 Occ=0.000000D+00 E= 9.147699D-02 MO Center= 2.0D+00, 4.0D-04, -6.4D-05, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5700,7 +10281,7 @@ rate(mb/s): 0.00e+00 0.00e+00 136 -0.987668 11 F s 155 -0.987596 12 F s 99 -0.853770 9 F px 118 -0.853737 10 F px 137 -0.853766 11 F px 156 -0.853797 12 F px - + Vector 52 Occ=0.000000D+00 E= 9.249134D-02 MO Center= 1.1D+00, -4.2D-04, 5.0D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5710,278 +10291,279 @@ rate(mb/s): 0.00e+00 0.00e+00 62 -1.186922 7 C py 81 -1.186780 8 C py 98 -0.239058 9 F s 117 0.238182 10 F s 136 0.238141 11 F s 155 -0.239017 12 F s - + Vector 53 Occ=0.000000D+00 E= 1.128746D-01 - MO Center= 1.0D+00, 1.0D-04, -5.3D-06, r^2= 1.2D+01 + MO Center= 1.0D+00, 1.0D-04, -5.4D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 4.454253 7 C py 81 -4.454249 8 C py - 100 -1.391279 9 F py 119 -1.391321 10 F py - 138 1.391414 11 F py 157 1.391368 12 F py + 62 4.454252 7 C py 81 -4.454249 8 C py + 100 -1.391278 9 F py 119 -1.391321 10 F py + 138 1.391414 11 F py 157 1.391369 12 F py 101 -1.158269 9 F pz 120 1.158178 10 F pz 139 1.158192 11 F pz 158 -1.158292 12 F pz - + Vector 54 Occ=0.000000D+00 E= 1.188404D-01 MO Center= -1.1D+00, -1.7D-04, 8.7D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 7.817492 7 C s 79 -7.819102 8 C s + 60 7.817493 7 C s 79 -7.819103 8 C s 10 -6.799132 1 C s 29 6.799120 2 C s - 63 -2.467537 7 C pz 82 -2.465255 8 C pz + 63 -2.467538 7 C pz 82 -2.465255 8 C pz 13 1.696569 1 C pz 32 1.696527 2 C pz 61 -1.562313 7 C px 80 1.562756 8 C px - + Vector 55 Occ=0.000000D+00 E= 1.200240D-01 MO Center= 8.6D-01, 1.2D-05, -9.4D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 2.200041 7 C pz 82 -2.202862 8 C pz - 60 1.636286 7 C s 79 1.626959 8 C s + 63 2.200040 7 C pz 82 -2.202863 8 C pz + 60 1.636289 7 C s 79 1.626956 8 C s 98 -1.445393 9 F s 117 -1.445101 10 F s - 136 -1.445184 11 F s 155 -1.445485 12 F s + 136 -1.445184 11 F s 155 -1.445484 12 F s 101 -0.832317 9 F pz 120 -0.832359 10 F pz - + Vector 56 Occ=0.000000D+00 E= 1.392287D-01 MO Center= 1.2D+00, 9.6D-05, 5.1D-04, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.873087 9 F s 117 -2.872590 10 F s - 136 -2.872227 11 F s 155 2.872729 12 F s - 58 -0.828512 7 C py 77 -0.828402 8 C py + 98 2.873087 9 F s 117 -2.872591 10 F s + 136 -2.872226 11 F s 155 2.872729 12 F s + 58 -0.828513 7 C py 77 -0.828402 8 C py 94 -0.773414 9 F s 113 0.773308 10 F s 132 0.773294 11 F s 151 -0.773401 12 F s - + Vector 57 Occ=0.000000D+00 E= 1.414022D-01 MO Center= 1.0D+00, 1.6D-05, -5.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 1.189813 9 F py 119 1.189866 10 F py + 100 1.189812 9 F py 119 1.189866 10 F py 138 -1.190335 11 F py 157 -1.190279 12 F py - 101 -0.848485 9 F pz 120 0.848388 10 F pz + 101 -0.848485 9 F pz 120 0.848389 10 F pz 139 0.848289 11 F pz 158 -0.848390 12 F pz 62 -0.602504 7 C py 81 0.602086 8 C py - + Vector 58 Occ=0.000000D+00 E= 1.496560D-01 MO Center= -1.0D-01, -2.2D-04, -5.1D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.878504 7 C s 79 2.878650 8 C s - 98 -2.479349 9 F s 117 -2.480126 10 F s + 98 -2.479350 9 F s 117 -2.480126 10 F s 136 -2.480119 11 F s 155 -2.479342 12 F s 63 -1.560323 7 C pz 82 1.560380 8 C pz 61 -1.462200 7 C px 80 -1.462197 8 C px - + Vector 59 Occ=0.000000D+00 E= 1.699222D-01 MO Center= 8.1D-01, -4.9D-05, -4.5D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 8.025536 7 C s 79 -8.025586 8 C s + 60 8.025538 7 C s 79 -8.025588 8 C s 61 -4.678681 7 C px 80 4.678707 8 C px - 10 -2.594637 1 C s 29 2.594633 2 C s + 10 -2.594639 1 C s 29 2.594635 2 C s 11 -1.609517 1 C px 30 1.609528 2 C px 99 1.087097 9 F px 118 1.087115 10 F px - + Vector 60 Occ=0.000000D+00 E= 1.771720D-01 - MO Center= -3.6D+00, 2.3D-04, 1.9D-05, r^2= 9.5D+00 + MO Center= -3.6D+00, 2.3D-04, 2.0D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.879476 1 C s 29 0.879479 2 C s - 98 0.603932 9 F s 117 0.604049 10 F s + 98 0.603931 9 F s 117 0.604048 10 F s 136 0.604061 11 F s 155 0.603946 12 F s 41 -0.586590 3 H s 44 -0.586483 4 H s - 47 -0.586466 5 H s 50 -0.586571 6 H s - + 47 -0.586467 5 H s 50 -0.586571 6 H s + Vector 61 Occ=0.000000D+00 E= 1.971462D-01 - MO Center= 1.0D+00, 5.6D-05, -2.6D-05, r^2= 9.6D+00 + MO Center= 1.0D+00, 5.6D-05, -2.5D-05, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.030187 9 F s 117 -4.029756 10 F s + 98 4.030187 9 F s 117 -4.029755 10 F s 136 4.029834 11 F s 155 -4.030266 12 F s 58 -2.123448 7 C py 77 2.123469 8 C py 41 -1.617959 3 H s 44 1.617938 4 H s - 47 -1.617919 5 H s 50 1.617939 6 H s - + 47 -1.617917 5 H s 50 1.617938 6 H s + Vector 62 Occ=0.000000D+00 E= 1.990237D-01 - MO Center= -3.2D+00, -2.3D-04, 9.3D-06, r^2= 9.2D+00 + MO Center= -3.2D+00, -2.3D-04, 9.1D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.000781 3 H s 44 -1.000862 4 H s - 47 -1.000863 5 H s 50 1.000792 6 H s + 41 1.000780 3 H s 44 -1.000861 4 H s + 47 -1.000864 5 H s 50 1.000793 6 H s 40 0.406978 3 H s 43 -0.407013 4 H s 46 -0.407011 5 H s 49 0.406979 6 H s 8 -0.344978 1 C py 27 -0.344975 2 C py - + Vector 63 Occ=0.000000D+00 E= 2.076770D-01 MO Center= -3.4D+00, 6.5D-05, 2.3D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.842984 1 C s 29 -2.842999 2 C s + 10 2.842983 1 C s 29 -2.842998 2 C s 41 -0.945093 3 H s 44 -0.945012 4 H s 47 0.945028 5 H s 50 0.945096 6 H s 6 0.837469 1 C s 25 -0.837481 2 C s - 60 -0.831793 7 C s 79 0.831794 8 C s - + 60 -0.831791 7 C s 79 0.831792 8 C s + Vector 64 Occ=0.000000D+00 E= 2.468419D-01 - MO Center= 1.0D+00, 3.1D-04, -8.1D-06, r^2= 3.9D+00 + MO Center= 1.0D+00, 3.1D-04, -8.2D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.973180 7 C py 81 -1.973186 8 C py 98 -1.247530 9 F s 117 1.245381 10 F s - 136 -1.245397 11 F s 155 1.247548 12 F s + 136 -1.245398 11 F s 155 1.247547 12 F s 58 1.077562 7 C py 77 -1.077562 8 C py 12 -0.730172 1 C py 31 0.730169 2 C py - - Vector 65 Occ=0.000000D+00 E= 2.510954D-01 - MO Center= 7.7D-01, -3.7D-04, 4.0D-07, r^2= 7.1D+00 + + Vector 65 Occ=0.000000D+00 E= 2.510953D-01 + MO Center= 7.7D-01, -3.7D-04, 4.1D-07, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 38.826592 7 C s 79 -38.826623 8 C s - 63 -9.081766 7 C pz 82 -9.081780 8 C pz - 10 -8.000394 1 C s 29 8.000417 2 C s + 60 38.826612 7 C s 79 -38.826644 8 C s + 63 -9.081771 7 C pz 82 -9.081784 8 C pz + 10 -8.000406 1 C s 29 8.000430 2 C s 56 3.949208 7 C s 75 -3.949231 8 C s - 98 -2.594608 9 F s 117 -2.595770 10 F s - + 98 -2.594610 9 F s 117 -2.595771 10 F s + Vector 66 Occ=0.000000D+00 E= 2.540718D-01 MO Center= -3.2D+00, -3.1D-05, 5.6D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.958616 1 C s 29 0.958445 2 C s - 98 0.778969 9 F s 117 0.778994 10 F s - 136 0.778930 11 F s 155 0.778902 12 F s - 60 -0.578659 7 C s 79 -0.577609 8 C s - 11 -0.504532 1 C px 30 -0.504547 2 C px - + 10 0.958620 1 C s 29 0.958440 2 C s + 98 0.778970 9 F s 117 0.778995 10 F s + 136 0.778929 11 F s 155 0.778900 12 F s + 60 -0.578682 7 C s 79 -0.577586 8 C s + 11 -0.504531 1 C px 30 -0.504548 2 C px + Vector 67 Occ=0.000000D+00 E= 2.629081D-01 - MO Center= -3.0D+00, 3.0D-05, -5.9D-06, r^2= 1.2D+01 + MO Center= -3.0D+00, 3.0D-05, -6.0D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.573562 1 C pz 32 -1.573430 2 C pz 6 0.369416 1 C s 25 0.369408 2 C s 63 -0.336134 7 C pz 82 0.335902 8 C pz 10 0.305053 1 C s 29 0.305522 2 C s - + 56 -0.121339 7 C s 75 -0.121415 8 C s + Vector 68 Occ=0.000000D+00 E= 2.672863D-01 - MO Center= -3.1D+00, 2.5D-06, -1.7D-06, r^2= 1.7D+01 + MO Center= -3.1D+00, 2.8D-06, -1.2D-06, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.494569 3 H s 44 -3.494451 4 H s - 47 3.494431 5 H s 50 -3.494546 6 H s - 12 -1.733414 1 C py 31 1.733399 2 C py + 41 3.494568 3 H s 44 -3.494450 4 H s + 47 3.494429 5 H s 50 -3.494544 6 H s + 12 -1.733413 1 C py 31 1.733397 2 C py 62 -0.742262 7 C py 81 0.742263 8 C py - 98 0.707552 9 F s 117 -0.707456 10 F s - - Vector 69 Occ=0.000000D+00 E= 2.859301D-01 - MO Center= 3.7D-01, -6.8D-05, 1.6D-06, r^2= 9.3D+00 + 98 0.707552 9 F s 117 -0.707455 10 F s + + Vector 69 Occ=0.000000D+00 E= 2.859300D-01 + MO Center= 3.7D-01, -6.8D-05, 1.5D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 40.352017 7 C s 79 -40.352002 8 C s - 10 -11.243666 1 C s 29 11.243616 2 C s - 63 -8.882024 7 C pz 82 -8.882018 8 C pz - 98 -3.436070 9 F s 117 -3.436322 10 F s - 136 3.436315 11 F s 155 3.436062 12 F s - + 60 40.352001 7 C s 79 -40.351987 8 C s + 10 -11.243673 1 C s 29 11.243624 2 C s + 63 -8.882020 7 C pz 82 -8.882014 8 C pz + 98 -3.436069 9 F s 117 -3.436321 10 F s + 136 3.436314 11 F s 155 3.436061 12 F s + Vector 70 Occ=0.000000D+00 E= 3.080903D-01 - MO Center= -3.2D+00, 2.2D-04, -2.8D-07, r^2= 1.0D+01 + MO Center= -3.2D+00, 2.2D-04, -1.2D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.640362 3 H s 44 -1.640132 4 H s - 47 -1.640123 5 H s 50 1.640358 6 H s + 41 1.640363 3 H s 44 -1.640132 4 H s + 47 -1.640122 5 H s 50 1.640356 6 H s 40 -0.900674 3 H s 43 0.900621 4 H s 46 0.900616 5 H s 49 -0.900669 6 H s 8 0.617881 1 C py 27 0.617874 2 C py - - Vector 71 Occ=0.000000D+00 E= 3.204838D-01 - MO Center= -3.0D+00, -5.9D-05, 4.6D-05, r^2= 1.3D+01 + + Vector 71 Occ=0.000000D+00 E= 3.204837D-01 + MO Center= -3.0D+00, -5.9D-05, 4.5D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 29.057311 1 C s 29 -29.057598 2 C s - 13 -10.728860 1 C pz 32 -10.728803 2 C pz - 60 -9.470027 7 C s 79 9.470079 8 C s - 41 3.120208 3 H s 44 3.120434 4 H s - 47 -3.120314 5 H s 50 -3.120080 6 H s - + 10 29.057318 1 C s 29 -29.057603 2 C s + 13 -10.728863 1 C pz 32 -10.728806 2 C pz + 60 -9.470029 7 C s 79 9.470080 8 C s + 41 3.120210 3 H s 44 3.120432 4 H s + 47 -3.120314 5 H s 50 -3.120083 6 H s + Vector 72 Occ=0.000000D+00 E= 3.268874D-01 MO Center= -2.8D+00, -1.3D-04, 1.2D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.474114 1 C s 29 4.479764 2 C s + 10 4.474000 1 C s 29 4.479878 2 C s 41 -1.975064 3 H s 44 -1.974978 4 H s - 47 -1.975190 5 H s 50 -1.975280 6 H s - 13 1.123910 1 C pz 32 -1.122629 2 C pz - 6 -0.965154 1 C s 25 -0.964608 2 C s - + 47 -1.975190 5 H s 50 -1.975281 6 H s + 13 1.123940 1 C pz 32 -1.122599 2 C pz + 6 -0.965162 1 C s 25 -0.964601 2 C s + Vector 73 Occ=0.000000D+00 E= 3.270317D-01 MO Center= -3.4D+00, -1.8D-06, -1.5D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 19.787998 7 C s 79 -19.787592 8 C s - 10 -12.136264 1 C s 29 12.133429 2 C s - 63 -5.396117 7 C pz 82 -5.395966 8 C pz - 13 3.098756 1 C pz 32 3.099474 2 C pz - 11 2.080957 1 C px 30 -2.081065 2 C px - + 60 19.787983 7 C s 79 -19.787566 8 C s + 10 -12.136273 1 C s 29 12.133362 2 C s + 63 -5.396114 7 C pz 82 -5.395960 8 C pz + 13 3.098737 1 C pz 32 3.099473 2 C pz + 11 2.080957 1 C px 30 -2.081067 2 C px + Vector 74 Occ=0.000000D+00 E= 3.413994D-01 - MO Center= -3.0D+00, 1.3D-04, -4.2D-05, r^2= 1.6D+01 + MO Center= -3.0D+00, 1.3D-04, -4.1D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 12.301387 1 C s 29 -12.301504 2 C s - 60 3.780717 7 C s 79 -3.780697 8 C s - 41 -2.696032 3 H s 44 -2.695428 4 H s - 47 2.695448 5 H s 50 2.696112 6 H s - 13 -1.254846 1 C pz 32 -1.254822 2 C pz - + 10 12.301398 1 C s 29 -12.301513 2 C s + 60 3.780708 7 C s 79 -3.780689 8 C s + 41 -2.696026 3 H s 44 -2.695433 4 H s + 47 2.695442 5 H s 50 2.696116 6 H s + 13 -1.254849 1 C pz 32 -1.254826 2 C pz + Vector 75 Occ=0.000000D+00 E= 3.421958D-01 - MO Center= -3.1D+00, -1.0D-04, 8.9D-06, r^2= 1.4D+01 + MO Center= -3.1D+00, -1.0D-04, 1.1D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.898088 3 H s 44 -3.898191 4 H s - 47 -3.898137 5 H s 50 3.897996 6 H s - 12 -2.772340 1 C py 31 -2.772255 2 C py + 41 3.898098 3 H s 44 -3.898196 4 H s + 47 -3.898134 5 H s 50 3.897987 6 H s + 12 -2.772348 1 C py 31 -2.772247 2 C py 40 0.576275 3 H s 43 -0.576202 4 H s - 46 -0.576202 5 H s 49 0.576280 6 H s - + 46 -0.576201 5 H s 49 0.576280 6 H s + Vector 76 Occ=0.000000D+00 E= 3.711383D-01 - MO Center= -3.0D+00, -1.3D-04, -2.0D-05, r^2= 1.8D+01 + MO Center= -3.0D+00, -1.3D-04, -2.3D-05, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 8.210123 1 C py 31 -8.210155 2 C py - 41 -7.890523 3 H s 44 7.890698 4 H s - 47 -7.890747 5 H s 50 7.890572 6 H s - 98 -1.174571 9 F s 117 1.174698 10 F s - 136 -1.174704 11 F s 155 1.174578 12 F s - + 12 8.210119 1 C py 31 -8.210156 2 C py + 41 -7.890519 3 H s 44 7.890694 4 H s + 47 -7.890750 5 H s 50 7.890575 6 H s + 98 -1.174570 9 F s 117 1.174698 10 F s + 136 -1.174705 11 F s 155 1.174578 12 F s + Vector 77 Occ=0.000000D+00 E= 3.897029D-01 - MO Center= -6.7D-01, -1.9D-05, -2.5D-06, r^2= 1.1D+01 + MO Center= -6.7D-01, -1.9D-05, -2.4D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.860197 7 C s 79 -1.860248 8 C s - 10 1.761947 1 C s 29 1.761690 2 C s + 60 -1.860198 7 C s 79 -1.860247 8 C s + 10 1.761948 1 C s 29 1.761689 2 C s 40 -1.166405 3 H s 43 -1.166434 4 H s 46 -1.166430 5 H s 49 -1.166401 6 H s 61 0.949719 7 C px 80 0.949716 8 C px - + Vector 78 Occ=0.000000D+00 E= 4.516853D-01 - MO Center= -1.1D+00, -1.2D-05, 4.1D-06, r^2= 8.4D+00 + MO Center= -1.1D+00, -1.2D-05, 4.2D-06, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.705850 1 C s 29 2.705256 2 C s - 60 -1.047093 7 C s 79 -1.046977 8 C s + 10 2.705853 1 C s 29 2.705253 2 C s + 60 -1.047095 7 C s 79 -1.046975 8 C s 40 -0.878130 3 H s 43 -0.878144 4 H s 46 -0.878125 5 H s 49 -0.878112 6 H s - 41 -0.736830 3 H s 44 -0.736889 4 H s - + 41 -0.736829 3 H s 44 -0.736889 4 H s + Vector 79 Occ=0.000000D+00 E= 4.628433D-01 - MO Center= -2.8D+00, 1.2D-06, -5.6D-06, r^2= 1.0D+01 + MO Center= -2.8D+00, 9.3D-07, -5.7D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 42.051762 1 C s 29 -42.051796 2 C s - 13 -12.038835 1 C pz 32 -12.038835 2 C pz - 60 -11.452788 7 C s 79 11.452803 8 C s + 10 42.051759 1 C s 29 -42.051794 2 C s + 13 -12.038834 1 C pz 32 -12.038834 2 C pz + 60 -11.452781 7 C s 79 11.452795 8 C s 11 2.128005 1 C px 30 -2.128014 2 C px - 63 1.962400 7 C pz 82 1.962406 8 C pz - + 63 1.962398 7 C pz 82 1.962404 8 C pz + Vector 80 Occ=0.000000D+00 E= 4.832107D-01 - MO Center= 1.0D+00, 1.2D-05, 1.5D-06, r^2= 3.6D+00 + MO Center= 1.0D+00, 1.2D-05, 1.6D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.951404 7 C pz 78 -1.951379 8 C pz @@ -5989,27 +10571,847 @@ rate(mb/s): 0.00e+00 0.00e+00 63 0.531588 7 C pz 82 -0.531600 8 C pz 98 -0.518968 9 F s 117 -0.519037 10 F s 136 -0.519022 11 F s 155 -0.518954 12 F s - + Vector 81 Occ=0.000000D+00 E= 4.991603D-01 - MO Center= -1.9D+00, 1.1D-05, -6.9D-06, r^2= 8.8D+00 + MO Center= -1.9D+00, 1.1D-05, -7.0D-06, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 11.245421 1 C s 29 -11.245444 2 C s - 60 -2.938462 7 C s 79 2.938475 8 C s + 10 11.245417 1 C s 29 -11.245440 2 C s + 60 -2.938460 7 C s 79 2.938473 8 C s 6 2.848799 1 C s 25 -2.848803 2 C s 11 1.756537 1 C px 30 -1.756544 2 C px 9 -1.710298 1 C pz 28 -1.710295 2 C pz - + Vector 82 Occ=0.000000D+00 E= 5.597900D-01 MO Center= 9.2D-02, 2.3D-05, 1.8D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.680032 1 C s 29 -9.680033 2 C s - 60 -9.348732 7 C s 79 9.348738 8 C s + 10 9.680030 1 C s 29 -9.680031 2 C s + 60 -9.348730 7 C s 79 9.348736 8 C s 57 1.914780 7 C px 76 -1.914777 8 C px - 63 1.869184 7 C pz 82 1.869185 8 C pz - 61 1.314269 7 C px 80 -1.314272 8 C px - + 63 1.869184 7 C pz 82 1.869184 8 C pz + 61 1.314269 7 C px 80 -1.314271 8 C px + + Vector 83 Occ=0.000000D+00 E= 5.660931D-01 + MO Center= -3.2D+00, -4.6D-05, -4.5D-07, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 10.370010 1 C py 31 -10.370010 2 C py + 41 -7.409550 3 H s 44 7.409603 4 H s + 47 -7.409603 5 H s 50 7.409550 6 H s + 40 -2.210058 3 H s 43 2.210115 4 H s + 46 -2.210116 5 H s 49 2.210059 6 H s + + Vector 84 Occ=0.000000D+00 E= 6.150370D-01 + MO Center= 9.8D-01, -3.3D-06, -1.4D-07, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.467121 7 C py 77 2.467119 8 C py + 98 -2.472137 9 F s 117 2.472106 10 F s + 136 2.472111 11 F s 155 -2.472140 12 F s + 100 0.916808 9 F py 119 0.916790 10 F py + 138 0.916792 11 F py 157 0.916809 12 F py + + Vector 85 Occ=0.000000D+00 E= 6.823564D-01 + MO Center= 8.1D-01, -2.7D-06, 1.2D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 6.396915 7 C pz 78 6.396912 8 C pz + 10 5.312445 1 C s 29 -5.312425 2 C s + 56 -3.056698 7 C s 75 3.056726 8 C s + 98 -2.323764 9 F s 117 -2.323804 10 F s + 136 2.323793 11 F s 155 2.323756 12 F s + + Vector 86 Occ=0.000000D+00 E= 6.842091D-01 + MO Center= -3.0D+00, 2.6D-06, -6.2D-07, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.300445 1 C pz 28 -1.300447 2 C pz + 13 -1.192012 1 C pz 32 1.192000 2 C pz + 5 -0.553575 1 C pz 24 0.553573 2 C pz + 10 -0.446921 1 C s 29 -0.447014 2 C s + 6 0.333017 1 C s 25 0.333012 2 C s + + Vector 87 Occ=0.000000D+00 E= 7.636409D-01 + MO Center= -8.8D-01, -4.7D-06, -4.6D-06, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.477879 7 C s 75 3.477857 8 C s + 52 -1.074963 7 C s 71 -1.074963 8 C s + 59 1.060320 7 C pz 78 -1.060359 8 C pz + 98 -0.920210 9 F s 117 -0.920238 10 F s + 136 -0.920250 11 F s 155 -0.920224 12 F s + + Vector 88 Occ=0.000000D+00 E= 8.385862D-01 + MO Center= -3.0D+00, 2.6D-07, -5.9D-07, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.083393 3 H s 44 -2.083387 4 H s + 47 -2.083391 5 H s 50 2.083403 6 H s + 12 -1.697756 1 C py 31 -1.697765 2 C py + 8 1.150894 1 C py 27 1.150894 2 C py + 4 -0.681047 1 C py 23 -0.681048 2 C py + + Vector 89 Occ=0.000000D+00 E= 8.456117D-01 + MO Center= -2.9D+00, -7.3D-07, 1.5D-06, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.755676 7 C s 79 -5.755676 8 C s + 63 -1.559949 7 C pz 82 -1.559949 8 C pz + 10 -1.499758 1 C s 29 1.499755 2 C s + 7 -1.441480 1 C px 26 1.441479 2 C px + 11 1.098980 1 C px 30 -1.098980 2 C px + + Vector 90 Occ=0.000000D+00 E= 8.497065D-01 + MO Center= -1.2D+00, -1.1D-06, -1.6D-06, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.327777 7 C s 75 3.327761 8 C s + 10 1.393722 1 C s 29 1.393718 2 C s + 59 1.067249 7 C pz 78 -1.067266 8 C pz + 52 -0.968573 7 C s 71 -0.968572 8 C s + 7 0.718489 1 C px 26 0.718490 2 C px + + Vector 91 Occ=0.000000D+00 E= 8.506798D-01 + MO Center= 9.6D-01, 1.7D-05, -1.1D-07, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 8.094210 7 C py 77 -8.094212 8 C py + 98 -5.002163 9 F s 117 5.002103 10 F s + 136 -5.002103 11 F s 155 5.002165 12 F s + 100 1.676907 9 F py 119 1.676876 10 F py + 138 -1.676876 11 F py 157 -1.676908 12 F py + + Vector 92 Occ=0.000000D+00 E= 9.137114D-01 + MO Center= -3.0D+00, -2.5D-06, 3.1D-07, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.203697 1 C s 29 -3.203696 2 C s + 9 -2.559211 1 C pz 28 -2.559211 2 C pz + 60 -2.213966 7 C s 79 2.213966 8 C s + 41 -1.661692 3 H s 44 -1.661722 4 H s + 47 1.661722 5 H s 50 1.661691 6 H s + + Vector 93 Occ=0.000000D+00 E= 9.815506D-01 + MO Center= 1.0D+00, -1.2D-05, -3.0D-07, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 8.977066 7 C s 75 -8.977070 8 C s + 10 2.616903 1 C s 29 -2.616901 2 C s + 59 -1.973535 7 C pz 78 -1.973533 8 C pz + 52 -1.711255 7 C s 71 1.711256 8 C s + 98 -1.279143 9 F s 117 -1.279261 10 F s + + Vector 94 Occ=0.000000D+00 E= 9.973250D-01 + MO Center= -3.0D+00, 7.9D-06, 2.6D-06, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.494884 3 H s 43 -1.494868 4 H s + 46 -1.494859 5 H s 49 1.494875 6 H s + 8 -0.912592 1 C py 27 -0.912579 2 C py + 12 -0.491407 1 C py 31 -0.491391 2 C py + 39 -0.492406 3 H s 42 0.492400 4 H s + + Vector 95 Occ=0.000000D+00 E= 1.017272D+00 + MO Center= 9.9D-01, 2.0D-05, -5.9D-07, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.828916 7 C dxz 85 -0.828917 8 C dxz + 10 0.424782 1 C s 29 0.424808 2 C s + 103 -0.308926 9 F dxy 122 0.308909 10 F dxy + 141 0.308908 11 F dxy 160 -0.308926 12 F dxy + 56 0.244926 7 C s 75 0.244997 8 C s + + Vector 96 Occ=0.000000D+00 E= 1.052725D+00 + MO Center= 9.9D-01, -1.5D-05, 1.8D-07, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.738478 7 C dxy 84 0.738479 8 C dxy + 95 0.272284 9 F px 114 -0.272291 10 F px + 133 -0.272290 11 F px 152 0.272284 12 F px + 104 -0.260585 9 F dxz 123 0.260580 10 F dxz + 142 -0.260580 11 F dxz 161 0.260584 12 F dxz + + Vector 97 Occ=0.000000D+00 E= 1.066751D+00 + MO Center= -2.9D+00, 8.1D-06, -2.9D-06, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 4.245033 1 C py 27 -4.245036 2 C py + 12 4.137622 1 C py 31 -4.137624 2 C py + 40 -2.849600 3 H s 43 2.849584 4 H s + 46 -2.849588 5 H s 49 2.849605 6 H s + 41 -2.439015 3 H s 44 2.439015 4 H s + + Vector 98 Occ=0.000000D+00 E= 1.081030D+00 + MO Center= -2.8D+00, -8.7D-06, -1.3D-06, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.572762 1 C s 25 2.572760 2 C s + 10 -2.543306 1 C s 29 -2.543315 2 C s + 2 -1.361796 1 C s 21 -1.361796 2 C s + 41 0.970384 3 H s 44 0.970403 4 H s + 47 0.970406 5 H s 50 0.970386 6 H s + + Vector 99 Occ=0.000000D+00 E= 1.131311D+00 + MO Center= 9.0D-01, 1.1D-05, 1.3D-06, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.072852 1 C py 31 -1.072852 2 C py + 8 0.673646 1 C py 27 -0.673646 2 C py + 41 -0.588349 3 H s 44 0.588343 4 H s + 47 -0.588343 5 H s 50 0.588350 6 H s + 65 -0.535258 7 C dxy 84 0.535260 8 C dxy + + Vector 100 Occ=0.000000D+00 E= 1.153553D+00 + MO Center= -2.2D+00, -2.6D-07, 6.7D-06, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.966824 1 C s 29 1.966744 2 C s + 40 -1.469042 3 H s 43 -1.469056 4 H s + 46 -1.469047 5 H s 49 -1.469032 6 H s + 60 -0.958656 7 C s 79 -0.958622 8 C s + 6 0.668582 1 C s 25 0.668567 2 C s + + Vector 101 Occ=0.000000D+00 E= 1.205641D+00 + MO Center= -2.5D+00, -2.0D-06, -6.1D-06, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 16.595978 1 C s 29 -16.595992 2 C s + 60 -11.805783 7 C s 79 11.805791 8 C s + 13 -3.387655 1 C pz 32 -3.387654 2 C pz + 6 3.287991 1 C s 25 -3.287995 2 C s + 63 2.385791 7 C pz 82 2.385792 8 C pz + + Vector 102 Occ=0.000000D+00 E= 1.255074D+00 + MO Center= -2.9D+00, 8.5D-06, 1.0D-06, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 18.535350 1 C s 29 -18.535346 2 C s + 6 -4.826936 1 C s 25 4.826936 2 C s + 13 -4.372816 1 C pz 32 -4.372816 2 C pz + 60 -2.090933 7 C s 79 2.090930 8 C s + 9 1.868471 1 C pz 28 1.868471 2 C pz + + Vector 103 Occ=0.000000D+00 E= 1.282229D+00 + MO Center= 4.6D-01, 7.6D-05, 6.1D-06, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.712267 1 C s 29 1.712278 2 C s + 60 -0.882001 7 C s 79 -0.881936 8 C s + 96 -0.758603 9 F py 115 0.758554 10 F py + 134 0.758547 11 F py 153 -0.758597 12 F py + 40 -0.699985 3 H s 43 -0.699994 4 H s + + Vector 104 Occ=0.000000D+00 E= 1.300485D+00 + MO Center= 9.4D-01, 4.9D-05, 1.9D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.673093 9 F px 114 -0.673053 10 F px + 133 -0.673044 11 F px 152 0.673087 12 F px + 91 -0.400818 9 F px 110 0.400796 10 F px + 129 0.400792 11 F px 148 -0.400815 12 F px + 65 -0.359850 7 C dxy 84 -0.359843 8 C dxy + + Vector 105 Occ=0.000000D+00 E= 1.351193D+00 + MO Center= -2.1D+00, 2.4D-05, 5.3D-07, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.687503 1 C py 31 -3.687504 2 C py + 41 -2.656006 3 H s 44 2.656001 4 H s + 47 -2.656002 5 H s 50 2.656008 6 H s + 8 -1.389791 1 C py 27 1.389791 2 C py + 39 0.626819 3 H s 42 -0.626824 4 H s + + Vector 106 Occ=0.000000D+00 E= 1.356092D+00 + MO Center= 6.3D-01, 1.6D-04, 6.9D-05, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 -1.380922 7 C py 77 1.380902 8 C py + 12 1.369982 1 C py 31 -1.369979 2 C py + 41 -0.985209 3 H s 44 0.985213 4 H s + 47 -0.985208 5 H s 50 0.985204 6 H s + 98 0.902009 9 F s 117 -0.902127 10 F s + + Vector 107 Occ=0.000000D+00 E= 1.378916D+00 + MO Center= 9.8D-01, 1.0D-04, -6.0D-05, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.575812 9 F py 119 0.575823 10 F py + 138 0.575856 11 F py 157 0.575844 12 F py + 97 0.570418 9 F pz 116 -0.570306 10 F pz + 135 0.570346 11 F pz 154 -0.570463 12 F pz + 96 -0.485625 9 F py 115 -0.485624 10 F py + + Vector 108 Occ=0.000000D+00 E= 1.391666D+00 + MO Center= 9.4D-01, -1.0D-04, 1.1D-04, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.061920 1 C s 29 1.061538 2 C s + 95 -0.734320 9 F px 114 -0.734412 10 F px + 133 -0.734307 11 F px 152 -0.734296 12 F px + 99 0.532297 9 F px 118 0.532353 10 F px + 137 0.532264 11 F px 156 0.532269 12 F px + + Vector 109 Occ=0.000000D+00 E= 1.393448D+00 + MO Center= 4.4D-01, 4.0D-04, -1.8D-05, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.034153 1 C py 27 -1.034153 2 C py + 95 -0.586254 9 F px 114 0.585827 10 F px + 133 -0.585886 11 F px 152 0.586210 12 F px + 99 0.435588 9 F px 118 -0.435203 10 F px + 137 0.435244 11 F px 156 -0.435555 12 F px + + Vector 110 Occ=0.000000D+00 E= 1.397636D+00 + MO Center= 9.0D-01, -2.5D-04, 2.5D-05, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.292187 7 C s 79 -5.292228 8 C s + 63 -2.164544 7 C pz 82 -2.164499 8 C pz + 61 1.328452 7 C px 80 -1.328471 8 C px + 10 1.235289 1 C s 29 -1.235194 2 C s + 6 1.102176 1 C s 25 -1.102177 2 C s + + Vector 111 Occ=0.000000D+00 E= 1.409303D+00 + MO Center= 7.9D-01, -2.5D-04, 9.9D-05, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 7.298110 1 C s 29 -7.298071 2 C s + 60 -3.055759 7 C s 79 3.055734 8 C s + 6 1.638824 1 C s 25 -1.638820 2 C s + 13 -1.494999 1 C pz 32 -1.495021 2 C pz + 95 -0.735274 9 F px 114 -0.735485 10 F px + + Vector 112 Occ=0.000000D+00 E= 1.410405D+00 + MO Center= 9.6D-01, 2.1D-02, -2.2D-04, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.769148 7 C pz 82 -0.769200 8 C pz + 97 0.706203 9 F pz 154 -0.706303 12 F pz + 116 0.690510 10 F pz 135 -0.690610 11 F pz + 59 -0.617206 7 C pz 78 0.617147 8 C pz + 101 -0.449961 9 F pz 120 -0.450005 10 F pz + + Vector 113 Occ=0.000000D+00 E= 1.410617D+00 + MO Center= 1.0D+00, -2.1D-02, 3.1D-05, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.399062 9 F s 117 -1.399652 10 F s + 136 -1.399615 11 F s 155 1.399013 12 F s + 58 -1.001675 7 C py 77 -1.001628 8 C py + 96 -0.708855 9 F py 115 -0.710181 10 F py + 134 -0.710162 11 F py 153 -0.708827 12 F py + + Vector 114 Occ=0.000000D+00 E= 1.455699D+00 + MO Center= 1.0D+00, -4.8D-05, -4.2D-06, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.823864 7 C pz 82 -0.823846 8 C pz + 59 0.724509 7 C pz 78 -0.724551 8 C pz + 101 -0.502211 9 F pz 120 -0.502231 10 F pz + 139 0.502235 11 F pz 158 0.502216 12 F pz + 97 0.479533 9 F pz 116 0.479583 10 F pz + + Vector 115 Occ=0.000000D+00 E= 1.470963D+00 + MO Center= 1.0D+00, 5.9D-04, -2.7D-05, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.623085 7 C py 77 -2.623103 8 C py + 98 -2.089373 9 F s 117 2.088013 10 F s + 136 -2.088035 11 F s 155 2.089395 12 F s + 62 1.949536 7 C py 81 -1.949547 8 C py + 12 1.213062 1 C py 31 -1.213061 2 C py + + Vector 116 Occ=0.000000D+00 E= 1.484807D+00 + MO Center= 9.9D-01, -6.5D-04, -9.5D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 18.130963 7 C s 79 -18.130955 8 C s + 63 -4.170639 7 C pz 82 -4.170648 8 C pz + 59 2.651515 7 C pz 78 2.651497 8 C pz + 98 -2.481716 9 F s 117 -2.482780 10 F s + 136 2.482770 11 F s 155 2.481701 12 F s + + Vector 117 Occ=0.000000D+00 E= 1.498404D+00 + MO Center= -3.0D+00, -1.9D-07, -1.8D-07, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.068212 1 C dxz 35 -1.068212 2 C dxz + 10 -0.277465 1 C s 29 -0.277465 2 C s + 3 0.173942 1 C px 22 0.173941 2 C px + 63 -0.136329 7 C pz 82 0.136342 8 C pz + 40 0.123312 3 H s 43 0.123312 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.511196D+00 + MO Center= 8.4D-01, 5.6D-05, 1.5D-05, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.759377 1 C s 29 -6.759381 2 C s + 60 -6.261308 7 C s 79 6.261307 8 C s + 13 -1.410785 1 C pz 32 -1.410783 2 C pz + 63 1.245512 7 C pz 82 1.245507 8 C pz + 6 1.016010 1 C s 25 -1.016009 2 C s + + Vector 119 Occ=0.000000D+00 E= 1.568790D+00 + MO Center= 9.9D-01, 8.6D-05, 3.1D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 1.224339 7 C py 81 -1.224349 8 C py + 94 0.851288 9 F s 113 -0.851236 10 F s + 132 0.851279 11 F s 151 -0.851334 12 F s + 12 0.653697 1 C py 31 -0.653696 2 C py + 98 -0.621212 9 F s 117 0.621118 10 F s + + Vector 120 Occ=0.000000D+00 E= 1.577611D+00 + MO Center= 3.8D-02, 9.8D-05, -3.5D-05, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.295978 9 F s 117 -1.296961 10 F s + 136 -1.296940 11 F s 155 1.295956 12 F s + 58 -0.889913 7 C py 77 -0.889936 8 C py + 94 -0.598965 9 F s 113 0.599118 10 F s + 132 0.599065 11 F s 151 -0.598912 12 F s + + Vector 121 Occ=0.000000D+00 E= 1.580354D+00 + MO Center= 9.4D-01, 8.4D-05, -7.1D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.229467 7 C s 75 2.229453 8 C s + 98 -1.485196 9 F s 117 -1.484660 10 F s + 136 -1.484675 11 F s 155 -1.485205 12 F s + 60 1.064191 7 C s 79 1.064288 8 C s + 59 1.016015 7 C pz 78 -1.016039 8 C pz + + Vector 122 Occ=0.000000D+00 E= 1.586062D+00 + MO Center= -1.9D+00, -7.8D-05, -7.4D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.999176 1 C dxy 34 0.999177 2 C dxy + 98 -0.698327 9 F s 117 0.697795 10 F s + 136 0.697790 11 F s 155 -0.698322 12 F s + 94 0.454530 9 F s 113 -0.454403 10 F s + 132 -0.454386 11 F s 151 0.454513 12 F s + + Vector 123 Occ=0.000000D+00 E= 1.600157D+00 + MO Center= 1.0D+00, -7.9D-05, 1.7D-04, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.633413 9 F dxy 122 0.633464 10 F dxy + 141 -0.633382 11 F dxy 160 -0.633335 12 F dxy + 104 -0.594430 9 F dxz 123 0.594476 10 F dxz + 142 0.594398 11 F dxz 161 -0.594370 12 F dxz + 62 0.047037 7 C py 81 -0.047032 8 C py + + Vector 124 Occ=0.000000D+00 E= 1.608308D+00 + MO Center= 1.0D+00, 1.2D-03, -7.4D-06, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.619071 7 C s 75 1.619083 8 C s + 98 -1.060780 9 F s 117 -1.060666 10 F s + 136 -1.060681 11 F s 155 -1.060793 12 F s + 60 0.823263 7 C s 79 0.823342 8 C s + 59 0.793101 7 C pz 78 -0.793110 8 C pz + + Vector 125 Occ=0.000000D+00 E= 1.611698D+00 + MO Center= 9.3D-01, -1.4D-03, -1.7D-04, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.645865 9 F dxy 122 0.646228 10 F dxy + 141 0.646307 11 F dxy 160 0.645943 12 F dxy + 104 -0.565433 9 F dxz 123 0.566703 10 F dxz + 142 -0.566778 11 F dxz 161 0.565507 12 F dxz + 15 -0.163743 1 C dxy 34 -0.163743 2 C dxy + + Vector 126 Occ=0.000000D+00 E= 1.634409D+00 + MO Center= 9.7D-01, -8.7D-05, -5.1D-06, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 9.191311 7 C s 79 -9.191312 8 C s + 10 -2.105551 1 C s 29 2.105551 2 C s + 56 1.930960 7 C s 75 -1.930967 8 C s + 98 -1.659623 9 F s 117 -1.659693 10 F s + 136 1.659695 11 F s 155 1.659628 12 F s + + Vector 127 Occ=0.000000D+00 E= 1.706908D+00 + MO Center= 1.0D+00, 1.2D-05, 4.8D-07, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.296278 9 F s 113 -1.296212 10 F s + 132 -1.296206 11 F s 151 1.296275 12 F s + 68 -0.909832 7 C dyz 87 0.909831 8 C dyz + 58 -0.667442 7 C py 77 -0.667429 8 C py + 90 -0.406157 9 F s 109 0.406131 10 F s + + Vector 128 Occ=0.000000D+00 E= 1.750378D+00 + MO Center= 9.9D-01, 2.9D-05, 3.6D-04, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.948305 9 F s 117 -0.948483 10 F s + 136 0.948223 11 F s 155 -0.948045 12 F s + 58 -0.760326 7 C py 77 0.760243 8 C py + 12 -0.624606 1 C py 31 0.624577 2 C py + 106 0.614530 9 F dyz 125 0.614490 10 F dyz + + Vector 129 Occ=0.000000D+00 E= 1.750934D+00 + MO Center= 9.7D-01, -8.9D-06, -3.3D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.753733 7 C px 76 -0.753733 8 C px + 104 0.695139 9 F dxz 123 0.695148 10 F dxz + 142 0.695151 11 F dxz 161 0.695142 12 F dxz + 66 -0.515563 7 C dxz 85 -0.515566 8 C dxz + 10 -0.488436 1 C s 29 0.488436 2 C s + + Vector 130 Occ=0.000000D+00 E= 1.755571D+00 + MO Center= 1.0D+00, -2.9D-06, -3.6D-04, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.104007 9 F s 113 -1.103969 10 F s + 132 -1.104093 11 F s 151 1.104130 12 F s + 98 -0.975996 9 F s 117 0.975994 10 F s + 136 0.976250 11 F s 155 -0.976244 12 F s + 106 -0.644740 9 F dyz 125 -0.644736 10 F dyz + + Vector 131 Occ=0.000000D+00 E= 1.784332D+00 + MO Center= 9.7D-01, -2.5D-05, 4.2D-06, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 10.551491 7 C s 79 -10.551483 8 C s + 59 4.105068 7 C pz 78 4.105076 8 C pz + 56 -3.310870 7 C s 75 3.310875 8 C s + 63 -2.277859 7 C pz 82 -2.277858 8 C pz + 98 -1.952148 9 F s 117 -1.952094 10 F s + + Vector 132 Occ=0.000000D+00 E= 1.818843D+00 + MO Center= 9.5D-01, -2.9D-05, -3.8D-06, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.423675 9 F s 113 1.423735 10 F s + 132 1.423722 11 F s 151 1.423664 12 F s + 98 -0.815641 9 F s 117 -0.815681 10 F s + 136 -0.815684 11 F s 155 -0.815644 12 F s + 59 -0.778158 7 C pz 78 0.778109 8 C pz + + Vector 133 Occ=0.000000D+00 E= 1.871359D+00 + MO Center= -3.0D+00, -1.4D-07, 3.9D-07, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.276891 1 C dxy 34 -1.276890 2 C dxy + 62 -0.175671 7 C py 81 0.175671 8 C py + 12 0.127296 1 C py 31 -0.127296 2 C py + 58 0.104573 7 C py 77 -0.104573 8 C py + 98 -0.088394 9 F s 117 0.088394 10 F s + + Vector 134 Occ=0.000000D+00 E= 1.953863D+00 + MO Center= 9.6D-01, 1.8D-05, 1.4D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 22.389829 7 C s 79 -22.389658 8 C s + 63 -4.883885 7 C pz 82 -4.883829 8 C pz + 10 -4.091991 1 C s 29 4.092279 2 C s + 59 -2.464766 7 C pz 78 -2.464740 8 C pz + 94 2.331167 9 F s 113 2.331094 10 F s + + Vector 135 Occ=0.000000D+00 E= 1.954170D+00 + MO Center= -2.8D+00, 5.9D-06, -1.2D-04, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.817437 1 C s 25 0.817669 2 C s + 14 -0.655038 1 C dxx 33 -0.655038 2 C dxx + 10 -0.557965 1 C s 29 -0.555758 2 C s + 17 0.534639 1 C dyy 36 0.534639 2 C dyy + 94 -0.407699 9 F s 113 -0.407658 10 F s + + Vector 136 Occ=0.000000D+00 E= 1.983552D+00 + MO Center= 1.0D+00, 4.2D-04, -2.1D-07, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.175500 9 F s 113 -1.174353 10 F s + 132 -1.174347 11 F s 151 1.175489 12 F s + 58 -0.753006 7 C py 77 -0.752992 8 C py + 90 -0.542512 9 F s 109 0.542048 10 F s + 128 0.542046 11 F s 147 -0.542508 12 F s + + Vector 137 Occ=0.000000D+00 E= 1.992055D+00 + MO Center= 6.8D-01, -4.5D-04, -2.8D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.849922 9 F s 113 1.850700 10 F s + 132 1.850756 11 F s 151 1.849981 12 F s + 60 1.625456 7 C s 79 1.625994 8 C s + 98 -1.457754 9 F s 117 -1.457878 10 F s + 136 -1.457916 11 F s 155 -1.457791 12 F s + + Vector 138 Occ=0.000000D+00 E= 2.056335D+00 + MO Center= 9.9D-01, 2.1D-05, -1.7D-06, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.796690 9 F dxy 122 -0.796670 10 F dxy + 141 -0.796671 11 F dxy 160 0.796692 12 F dxy + 66 0.768598 7 C dxz 85 -0.768596 8 C dxz + 104 0.331581 9 F dxz 123 0.331553 10 F dxz + 142 -0.331554 11 F dxz 161 -0.331582 12 F dxz + + Vector 139 Occ=0.000000D+00 E= 2.088369D+00 + MO Center= 1.0D+00, -3.6D-05, -3.7D-06, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.532981 7 C py 77 -3.532983 8 C py + 94 -2.146256 9 F s 113 2.146365 10 F s + 132 -2.146377 11 F s 151 2.146263 12 F s + 90 0.640338 9 F s 109 -0.640381 10 F s + 128 0.640386 11 F s 147 -0.640341 12 F s + + Vector 140 Occ=0.000000D+00 E= 2.093060D+00 + MO Center= -3.0D+00, -1.3D-06, -5.4D-08, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.168762 1 C dyz 37 -1.168762 2 C dyz + 41 0.595502 3 H s 44 -0.595503 4 H s + 47 -0.595504 5 H s 50 0.595504 6 H s + 39 -0.587423 3 H s 42 0.587425 4 H s + 45 0.587425 5 H s 48 -0.587423 6 H s + + Vector 141 Occ=0.000000D+00 E= 2.162746D+00 + MO Center= 1.0D+00, -3.1D-05, -6.7D-07, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.070199 7 C dxy 84 1.070198 8 C dxy + 103 0.586281 9 F dxy 104 0.587152 9 F dxz + 122 0.586316 10 F dxy 123 -0.587172 10 F dxz + 141 0.586316 11 F dxy 142 0.587173 11 F dxz + 160 0.586281 12 F dxy 161 -0.587152 12 F dxz + + Vector 142 Occ=0.000000D+00 E= 2.173897D+00 + MO Center= -3.0D+00, -6.3D-07, -5.6D-08, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.631649 1 C dzz 38 0.631649 2 C dzz + 9 -0.563296 1 C pz 28 0.563296 2 C pz + 17 -0.527707 1 C dyy 36 -0.527706 2 C dyy + 2 -0.498695 1 C s 21 -0.498695 2 C s + 6 0.349139 1 C s 25 0.349140 2 C s + + Vector 143 Occ=0.000000D+00 E= 2.214331D+00 + MO Center= 9.8D-01, -1.9D-06, 1.6D-06, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 6.292276 7 C s 75 -6.292276 8 C s + 59 -4.053863 7 C pz 78 -4.053863 8 C pz + 60 2.498811 7 C s 79 -2.498812 8 C s + 10 -0.974530 1 C s 29 0.974530 2 C s + 63 -0.771905 7 C pz 82 -0.771906 8 C pz + + Vector 144 Occ=0.000000D+00 E= 2.379307D+00 + MO Center= -3.0D+00, -3.4D-07, 1.5D-07, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.159329 1 C s 29 -5.159329 2 C s + 6 -1.388682 1 C s 25 1.388681 2 C s + 60 -1.242811 7 C s 79 1.242812 8 C s + 13 -0.940130 1 C pz 32 -0.940130 2 C pz + 14 0.694845 1 C dxx 33 -0.694845 2 C dxx + + Vector 145 Occ=0.000000D+00 E= 2.440591D+00 + MO Center= -2.5D+00, 4.3D-06, 3.4D-08, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.471418 1 C dxz 35 1.471418 2 C dxz + 60 1.402077 7 C s 79 -1.402077 8 C s + 10 -0.717740 1 C s 29 0.717740 2 C s + 66 0.551982 7 C dxz 85 0.551982 8 C dxz + 59 -0.359532 7 C pz 78 -0.359532 8 C pz + + Vector 146 Occ=0.000000D+00 E= 2.456830D+00 + MO Center= 1.0D+00, 1.7D-04, -1.9D-07, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.317959 7 C dxy 84 -1.317959 8 C dxy + 103 0.562342 9 F dxy 122 0.561955 10 F dxy + 141 -0.561955 11 F dxy 160 -0.562342 12 F dxy + 104 0.532631 9 F dxz 123 -0.532577 10 F dxz + 142 -0.532577 11 F dxz 161 0.532631 12 F dxz + + Vector 147 Occ=0.000000D+00 E= 2.459913D+00 + MO Center= 4.7D-01, -1.8D-04, -2.2D-07, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.552055 7 C s 79 -1.552056 8 C s + 66 -1.375953 7 C dxz 85 -1.375952 8 C dxz + 10 -0.996902 1 C s 29 0.996902 2 C s + 103 -0.610493 9 F dxy 122 0.610864 10 F dxy + 141 -0.610865 11 F dxy 160 0.610493 12 F dxy + + Vector 148 Occ=0.000000D+00 E= 2.573809D+00 + MO Center= 1.0D+00, -5.6D-06, 4.1D-07, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.610239 7 C s 75 1.610234 8 C s + 59 0.867957 7 C pz 78 -0.867962 8 C pz + 67 -0.619109 7 C dyy 86 -0.619108 8 C dyy + 94 -0.560426 9 F s 113 -0.560426 10 F s + 132 -0.560428 11 F s 151 -0.560426 12 F s + + Vector 149 Occ=0.000000D+00 E= 2.656847D+00 + MO Center= 1.0D+00, 2.3D-06, 2.8D-07, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.995825 7 C py 77 -3.995824 8 C py + 94 -1.627247 9 F s 113 1.627245 10 F s + 132 -1.627245 11 F s 151 1.627248 12 F s + 98 -1.504163 9 F s 117 1.504145 10 F s + 136 -1.504143 11 F s 155 1.504162 12 F s + + Vector 150 Occ=0.000000D+00 E= 2.760834D+00 + MO Center= -3.0D+00, -2.5D-07, 2.6D-09, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.679541 1 C dyz 37 1.679541 2 C dyz + 12 -1.241388 1 C py 31 1.241388 2 C py + 41 0.879659 3 H s 44 -0.879659 4 H s + 47 0.879659 5 H s 50 -0.879659 6 H s + 39 -0.504754 3 H s 42 0.504755 4 H s + + Vector 151 Occ=0.000000D+00 E= 2.788915D+00 + MO Center= -3.0D+00, -5.6D-08, 3.3D-08, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.803968 1 C s 25 -2.803968 2 C s + 60 -2.289058 7 C s 79 2.289058 8 C s + 9 -1.634595 1 C pz 28 -1.634595 2 C pz + 19 1.152855 1 C dzz 38 -1.152855 2 C dzz + 5 -0.773481 1 C pz 24 -0.773481 2 C pz + + Vector 152 Occ=0.000000D+00 E= 2.898164D+00 + MO Center= 9.9D-01, 9.4D-05, 2.4D-06, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.126408 7 C s 75 2.126398 8 C s + 94 -1.670208 9 F s 113 -1.670041 10 F s + 132 -1.670037 11 F s 151 -1.670204 12 F s + 59 1.037720 7 C pz 78 -1.037717 8 C pz + 96 0.914977 9 F py 115 -0.914855 10 F py + + Vector 153 Occ=0.000000D+00 E= 2.931051D+00 + MO Center= 1.0D+00, -9.7D-05, 3.3D-07, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.388163 7 C py 77 1.388161 8 C py + 68 1.256281 7 C dyz 87 -1.256278 8 C dyz + 94 -1.194312 9 F s 113 1.194552 10 F s + 132 1.194550 11 F s 151 -1.194313 12 F s + 54 0.935385 7 C py 73 0.935385 8 C py + + Vector 154 Occ=0.000000D+00 E= 3.038319D+00 + MO Center= 1.0D+00, -2.1D-06, -1.2D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.915802 7 C s 75 -1.915799 8 C s + 59 -1.874065 7 C pz 78 -1.874067 8 C pz + 69 -0.963397 7 C dzz 88 0.963397 8 C dzz + 67 0.903308 7 C dyy 86 -0.903308 8 C dyy + 106 -0.576748 9 F dyz 125 0.576755 10 F dyz + + Vector 155 Occ=0.000000D+00 E= 3.065955D+00 + MO Center= 1.0D+00, 3.2D-06, -2.8D-06, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.118181 7 C s 75 -3.118187 8 C s + 60 -2.542257 7 C s 79 2.542259 8 C s + 59 1.632789 7 C pz 78 1.632792 8 C pz + 94 -1.583310 9 F s 113 -1.583295 10 F s + 132 1.583301 11 F s 151 1.583313 12 F s + + Vector 156 Occ=0.000000D+00 E= 3.225881D+00 + MO Center= 1.0D+00, -9.7D-06, -1.2D-06, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.286922 7 C py 77 -3.286923 8 C py + 68 2.122836 7 C dyz 87 2.122837 8 C dyz + 98 -1.602770 9 F s 117 1.602783 10 F s + 136 -1.602784 11 F s 155 1.602771 12 F s + 94 -1.244074 9 F s 113 1.244103 10 F s + + Vector 157 Occ=0.000000D+00 E= 4.110713D+00 + MO Center= 9.2D-01, -1.3D-08, -8.7D-07, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.846445 7 C s 71 1.846446 8 C s + 67 -1.563394 7 C dyy 86 -1.563396 8 C dyy + 69 -1.364313 7 C dzz 88 -1.364316 8 C dzz + 56 1.330958 7 C s 75 1.330961 8 C s + 64 -1.265348 7 C dxx 83 -1.265349 8 C dxx + + Vector 158 Occ=0.000000D+00 E= 4.225821D+00 + MO Center= -2.9D+00, -6.6D-08, -5.0D-07, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.091364 1 C s 21 2.091365 2 C s + 17 -1.320297 1 C dyy 36 -1.320298 2 C dyy + 14 -1.298900 1 C dxx 33 -1.298901 2 C dxx + 19 -1.241980 1 C dzz 38 -1.241981 2 C dzz + 6 1.227940 1 C s 25 1.227942 2 C s + + Vector 159 Occ=0.000000D+00 E= 4.324845D+00 + MO Center= -3.0D+00, -3.7D-08, 4.9D-07, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.242983 1 C s 25 -2.242983 2 C s + 60 -2.145240 7 C s 79 2.145240 8 C s + 2 1.946890 1 C s 21 -1.946888 2 C s + 19 -1.713489 1 C dzz 38 1.713488 2 C dzz + 17 -1.280924 1 C dyy 36 1.280923 2 C dyy + + Vector 160 Occ=0.000000D+00 E= 4.534086D+00 + MO Center= 9.7D-01, 9.2D-08, 1.0D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 7.949983 7 C s 79 -7.949981 8 C s + 56 -2.030553 7 C s 75 2.030551 8 C s + 69 1.896296 7 C dzz 88 -1.896294 8 C dzz + 10 -1.734059 1 C s 29 1.734059 2 C s + 67 1.667715 7 C dyy 86 -1.667713 8 C dyy + + Vector 161 Occ=0.000000D+00 E= 5.261945D+00 + MO Center= 1.0D+00, 3.4D-05, 1.1D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.819698 9 F s 113 -6.819444 10 F s + 132 -6.819433 11 F s 151 6.819690 12 F s + 102 -1.938846 9 F dxx 121 1.938781 10 F dxx + 140 1.938779 11 F dxx 159 -1.938844 12 F dxx + 90 -1.863976 9 F s 109 1.863908 10 F s + + Vector 162 Occ=0.000000D+00 E= 5.451189D+00 + MO Center= 8.3D-01, -3.5D-05, 3.7D-06, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.668661 9 F s 113 7.668886 10 F s + 132 7.668861 11 F s 151 7.668638 12 F s + 98 -2.761105 9 F s 117 -2.761159 10 F s + 136 -2.761150 11 F s 155 -2.761096 12 F s + 60 2.741094 7 C s 79 2.740997 8 C s + + Vector 163 Occ=0.000000D+00 E= 5.833242D+00 + MO Center= 9.5D-01, 6.4D-06, -4.0D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 31.044321 7 C s 79 -31.044329 8 C s + 94 7.786573 9 F s 113 7.786495 10 F s + 132 -7.786520 11 F s 151 -7.786596 12 F s + 63 -6.710928 7 C pz 82 -6.710930 8 C pz + 10 -5.016714 1 C s 29 5.016717 2 C s + + Vector 164 Occ=0.000000D+00 E= 6.583989D+00 + MO Center= 1.0D+00, -7.6D-06, -1.2D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 9.735273 9 F s 113 -9.735331 10 F s + 132 9.735338 11 F s 151 -9.735279 12 F s + 58 -6.151206 7 C py 77 6.151206 8 C py + 90 -2.557908 9 F s 109 2.557923 10 F s + 128 -2.557925 11 F s 147 2.557909 12 F s + --------------------------------------------- Total Density - Mulliken Population Analysis @@ -6179,7 +11581,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Expectation value of S2: -------------------------- = 1.0056 (Exact = 0.0000) - + center of mass -------------- @@ -6187,104 +11589,108 @@ rate(mb/s): 0.00e+00 0.00e+00 moments of inertia (a.u.) ------------------ - 961.971679510201 0.000000000000 0.000000000000 - 0.000000000000 1869.987145426347 0.000000000000 - 0.000000000000 0.000000000000 1593.877051449346 - + 961.971679510199 0.000000000000 0.000000000000 + 0.000000000000 1869.987145426345 0.000000000000 + 0.000000000000 0.000000000000 1593.877051449344 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -32.000000 -32.000000 64.000000 - - 1 1 0 0 -7.539553 0.209380 -7.748933 0.000000 + + 1 1 0 0 -7.539553 0.209380 -7.748933 -0.000000 1 0 1 0 0.000580 -0.000048 0.000629 0.000000 - 1 0 0 1 0.000139 -0.000024 0.000163 0.000000 - + 1 0 0 1 0.000140 -0.000024 0.000164 0.000000 + 2 2 0 0 -14.204375 -359.210378 -340.638345 685.644348 - 2 1 1 0 0.001495 -0.000039 0.001535 0.000000 - 2 1 0 1 0.000551 -0.000055 0.000606 0.000000 - 2 0 2 0 -41.670710 -100.322203 -110.155475 168.806968 + 2 1 1 0 0.001496 -0.000039 0.001535 0.000000 + 2 1 0 1 0.000553 -0.000055 0.000608 0.000000 + 2 0 2 0 -41.670710 -100.322203 -110.155476 168.806968 2 0 1 1 -0.000075 0.000002 -0.000077 0.000000 2 0 0 2 -46.959001 -168.722474 -184.877886 306.641359 + - - Task times cpu: 156.1s wall: 157.1s - - + Task times cpu: 36.7s wall: 36.7s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 2018 2018 7.97e+05 4.29e+04 5.13e+05 0 0 4649 -number of processes/call 1.00e+00 1.07e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 2.27e+09 3.02e+08 1.27e+09 0.00e+00 0.00e+00 3.72e+04 -bytes remote: 5.23e+07 1.75e+07 1.15e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 15276928 bytes - MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 102, address 0xdff5298: - type of elements: double precision - number of elements: 6291456 - address of client space: 0xdff5300 - index for client space: 9727217 - total number of bytes: 50331760 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 25 55 - current total bytes 50331760 0 - maximum total bytes 80752448 22517864 - maximum total K-bytes 80753 22518 - maximum total M-bytes 81 23 - - + current number of blocks 0 0 + maximum number of blocks 22 62 + current total bytes 0 0 + maximum total bytes 374410808 22517864 + maximum total K-bytes 374411 22518 + maximum total M-bytes 375 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, M. Dupuis, - D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 200.2s wall: 205.7s + Total times cpu: 46.5s wall: 46.5s diff --git a/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw index c4dcfe90cb..c8edfd8e0b 100644 --- a/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw +++ b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw @@ -69,6 +69,7 @@ end cosmo do_gasphase f + do_cosmo_ks cavity ses ndiv xfine end diff --git a/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out b/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out index 05718d952f..91547bc3fe 100644 --- a/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out +++ b/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out @@ -1,5 +1,6 @@ - argument 1 = ./cosmo_h2cco2na.nw - + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -37,26 +38,26 @@ task dft optimize - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -72,17 +73,17 @@ task dft optimize Job information --------------- - hostname = WE41476 - program = nwchem - date = Thu Nov 11 13:56:06 2021 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 20:57:56 2026 - compiled = Thu_Nov_11_13:51:38_2021 - source = /Users/meji656/Sources/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3012-g75ff49f32d - ga revision = 5.8.0 - use scalapack = F - input = ./cosmo_h2cco2na.nw + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.nw prefix = cosmo_h2cco2na_dat. data base = ./cosmo_h2cco2na_dat.db status = startup @@ -94,27 +95,27 @@ task dft optimize Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -124,15 +125,15 @@ task dft optimize ------ auto-z ------ - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 na 11.0000 0.00000000 0.00000000 -1.88212046 @@ -142,15 +143,15 @@ task dft optimize 5 c 6.0000 0.00000000 0.00000000 2.04999100 6 h 1.0000 0.00000000 -0.93903758 2.59202128 7 h 1.0000 0.00000000 0.93903758 2.59202128 - + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 172.2972242243 @@ -158,27 +159,27 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 2.18000 @@ -213,15 +214,15 @@ task dft optimize 30 Torsion 2 4 1 3 180.00000 31 Torsion 2 4 5 6 0.00000 32 Torsion 2 4 5 7 180.00000 - 33 Torsion 3 1 2 4 -0.00000 + 33 Torsion 3 1 2 4 0.00000 34 Torsion 3 1 5 6 180.00000 35 Torsion 3 1 5 7 0.00000 36 Torsion 3 4 5 6 180.00000 37 Torsion 3 4 5 7 0.00000 38 Torsion 1 4 6 5 180.00000 39 Torsion 1 4 7 5 180.00000 - - + + XYZ format geometry ------------------- 7 @@ -233,7 +234,7 @@ task dft optimize c 0.00000000 0.00000000 2.04999100 h 0.00000000 -0.93903758 2.59202128 h 0.00000000 0.93903758 2.59202128 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -287,13 +288,13 @@ task dft optimize * 6-31g* on all atoms - - + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.0000000000000000 + + + no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -317,7 +318,7 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 @@ -327,23 +328,23 @@ task dft optimize 26 27 28 29 30 31 32 33 34 35 36 37 38 39 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 na 11.0000 0.00000000 0.00000000 -1.88212046 @@ -353,15 +354,15 @@ task dft optimize 5 c 6.0000 0.00000000 0.00000000 2.04999100 6 h 1.0000 0.00000000 -0.93903758 2.59202128 7 h 1.0000 0.00000000 0.93903758 2.59202128 - + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 172.2972242243 @@ -369,25 +370,25 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- na (Sodium) @@ -400,35 +401,35 @@ task dft optimize 1 S 9.46797000E+01 0.252629 1 S 2.97345000E+01 0.493242 1 S 1.00063000E+01 0.313169 - + 2 S 1.50963000E+02 -0.003542 2 S 3.55878000E+01 -0.043959 2 S 1.11683000E+01 -0.109752 2 S 3.90201000E+00 0.187398 2 S 1.38177000E+00 0.646699 2 S 4.66382000E-01 0.306058 - + 3 P 1.50963000E+02 0.005002 3 P 3.55878000E+01 0.035511 3 P 1.11683000E+01 0.142825 3 P 3.90201000E+00 0.338620 3 P 1.38177000E+00 0.451579 3 P 4.66382000E-01 0.273271 - + 4 S 4.97966000E-01 -0.248503 4 S 8.43530000E-02 -0.131704 4 S 6.66350000E-02 1.233520 - + 5 P 4.97966000E-01 -0.023023 5 P 8.43530000E-02 0.950359 5 P 6.66350000E-02 0.059858 - + 6 S 2.59544000E-02 1.000000 - + 7 P 2.59544000E-02 1.000000 - + 8 D 1.75000000E-01 1.000000 - + o (Oxygen) ---------- Exponent Coefficients @@ -439,21 +440,21 @@ task dft optimize 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + c (Carbon) ---------- Exponent Coefficients @@ -464,21 +465,21 @@ task dft optimize 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -486,9 +487,9 @@ task dft optimize 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -515,18 +516,18 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -536,7 +537,7 @@ task dft optimize screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- @@ -560,7 +561,7 @@ task dft optimize 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 106.554 angstrom**2 - molecular volume = 63.279 angstrom**3 + molecular volume = 83.664 angstrom**3 G(cav/disp) = 1.393 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -581,7 +582,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -599,7 +600,7 @@ task dft optimize Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -608,7 +609,7 @@ task dft optimize Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -623,7 +624,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -638,7 +639,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -647,12 +648,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -387.66706987 - + Non-variational initial energy ------------------------------ @@ -661,17 +662,17 @@ task dft optimize 2-e energy = 317.067876 HOMO = -0.197481 LUMO = -0.040321 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b2 4 a1 5 a1 6 a1 7 a1 8 b2 9 a1 10 b1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -679,17 +680,17 @@ task dft optimize 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b1 30 b2 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b2 4 a1 5 a1 6 a1 7 a1 8 b2 9 a1 10 b1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -697,233 +698,151 @@ task dft optimize 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b1 30 b2 31 b2 - + Time after variat. SCF: 0.3 Time prior to 1st pass: 0.3 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120111 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.210D+05 #integrals = 1.270D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 7 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640547 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11972012 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25079214 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.0118292803 -5.62D+02 1.27D-02 3.38D-01 0.8 + d= 0,ls=0.0,diis 1 -390.0118292804 -5.62D+02 1.27D-02 3.38D-01 0.5 1.62D-02 3.42D-01 - d= 0,ls=0.0,diis 2 -389.2405709607 7.71D-01 9.26D-03 2.03D+00 1.0 + d= 0,ls=0.0,diis 2 -389.2405709608 7.71D-01 9.26D-03 2.03D+00 0.6 1.43D-02 1.70D+00 - d= 0,ls=0.0,diis 3 -390.1450918982 -9.05D-01 2.45D-03 5.12D-02 1.2 + d= 0,ls=0.0,diis 3 -390.1450918983 -9.05D-01 2.45D-03 5.12D-02 0.7 1.59D-03 3.47D-02 - d= 0,ls=0.0,diis 4 -390.1676781456 -2.26D-02 5.15D-04 5.18D-03 1.3 + d= 0,ls=0.0,diis 4 -390.1676781457 -2.26D-02 5.15D-04 5.18D-03 0.8 6.38D-04 6.04D-03 - d= 0,ls=0.0,diis 5 -390.1702931372 -2.61D-03 2.78D-04 2.62D-04 1.5 + d= 0,ls=0.0,diis 5 -390.1702931373 -2.61D-03 2.78D-04 2.62D-04 0.8 1.20D-04 7.73D-05 Resetting Diis - d= 0,ls=0.0,diis 6 -390.1704483443 -1.55D-04 5.72D-05 1.27D-05 1.7 + d= 0,ls=0.0,diis 6 -390.1704483444 -1.55D-04 5.72D-05 1.27D-05 0.9 7.45D-05 1.79D-05 - d= 0,ls=0.0,diis 7 -390.1704599480 -1.16D-05 2.87D-05 2.36D-06 1.9 + d= 0,ls=0.0,diis 7 -390.1704599481 -1.16D-05 2.87D-05 2.36D-06 1.0 3.33D-05 3.86D-06 - d= 0,ls=0.0,diis 8 -390.1704607917 -8.44D-07 1.69D-05 3.17D-06 2.1 + d= 0,ls=0.0,diis 8 -390.1704607918 -8.44D-07 1.69D-05 3.17D-06 1.1 1.40D-05 2.03D-06 - d= 0,ls=0.0,diis 9 -390.1704622175 -1.43D-06 4.16D-06 2.55D-08 2.2 + d= 0,ls=0.0,diis 9 -390.1704622176 -1.43D-06 4.16D-06 2.55D-08 1.1 6.32D-06 7.70D-08 - d= 0,ls=0.0,diis 10 -390.1704622922 -7.47D-08 8.95D-07 8.94D-09 2.4 + d= 0,ls=0.0,diis 10 -390.1704622924 -7.47D-08 8.95D-07 8.94D-09 1.2 8.45D-07 1.06D-08 - Alternative 1 - -atmefc- energy = 0.295121280663 - -elcefc- energy = -0.371681185061 - -efcefc- energy = 0.038279952199 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.038279952199 - -allefc- energy = -0.076559904398 -0.076559904398 - -ecos - energy = 0.333401232862 - Alternative 2 - -atmefc- energy = 0.295121280663 - -elcefc- energy = -0.371681185061 - -allefc- energy = -0.076559904398 - -solnrg- energy = -0.038279952199 - -ecos - energy = 0.333401232862 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971932 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25079134 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2087422484 -3.83D-02 1.53D-03 2.39D-03 2.6 + d= 0,ls=0.0,diis 1 -390.2087422485 -3.83D-02 1.53D-03 2.39D-03 1.3 1.53D-03 2.35D-03 - Alternative 1 - -atmefc- energy = 0.315057364573 - -elcefc- energy = -0.404726716190 - -efcefc- energy = 0.044834675808 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.044834675808 - -allefc- energy = -0.089669351617 -0.089669351617 - -ecos - energy = 0.359892040381 - Alternative 2 - -atmefc- energy = 0.315057364573 - -elcefc- energy = -0.404726716190 - -allefc- energy = -0.089669351617 - -solnrg- energy = -0.044834675808 - -ecos - energy = 0.359892040381 - d= 0,ls=0.0,diis 2 -390.2117238081 -2.98D-03 3.57D-04 7.67D-04 2.9 + d= 0,ls=0.0,diis 2 -390.2117238083 -2.98D-03 3.57D-04 7.67D-04 1.4 3.41D-04 7.43D-04 - Alternative 1 - -atmefc- energy = 0.305233486073 - -elcefc- energy = -0.393901654503 - -efcefc- energy = 0.044334084215 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.044334084215 - -allefc- energy = -0.088668168429 -0.088668168429 - -ecos - energy = 0.349567570288 - Alternative 2 - -atmefc- energy = 0.305233486073 - -elcefc- energy = -0.393901654503 - -allefc- energy = -0.088668168429 - -solnrg- energy = -0.044334084215 - -ecos - energy = 0.349567570288 - d= 0,ls=0.0,diis 3 -390.2119133553 -1.90D-04 1.41D-04 3.33D-04 3.1 + d= 0,ls=0.0,diis 3 -390.2119133554 -1.90D-04 1.41D-04 3.33D-04 1.5 1.37D-04 3.27D-04 - Alternative 1 - -atmefc- energy = 0.307155064761 - -elcefc- energy = -0.396410486407 - -efcefc- energy = 0.044627710823 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.044627710823 - -allefc- energy = -0.089255421646 -0.089255421646 - -ecos - energy = 0.351782775584 - Alternative 2 - -atmefc- energy = 0.307155064761 - -elcefc- energy = -0.396410486407 - -allefc- energy = -0.089255421646 - -solnrg- energy = -0.044627710823 - -ecos - energy = 0.351782775584 - d= 0,ls=0.0,diis 4 -390.2120246790 -1.11D-04 4.26D-05 3.60D-05 3.3 + d= 0,ls=0.0,diis 4 -390.2120246792 -1.11D-04 4.26D-05 3.60D-05 1.6 4.24D-05 3.56D-05 - Alternative 1 - -atmefc- energy = 0.307655076318 - -elcefc- energy = -0.397038936252 - -efcefc- energy = 0.044691929967 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.044691929967 - -allefc- energy = -0.089383859934 -0.089383859934 - -ecos - energy = 0.352347006285 - Alternative 2 - -atmefc- energy = 0.307655076318 - -elcefc- energy = -0.397038936252 - -allefc- energy = -0.089383859934 - -solnrg- energy = -0.044691929967 - -ecos - energy = 0.352347006285 - d= 0,ls=0.0,diis 5 -390.2120391529 -1.45D-05 9.86D-06 1.05D-06 3.5 + d= 0,ls=0.0,diis 5 -390.2120391531 -1.45D-05 9.86D-06 1.05D-06 1.7 8.58D-06 8.59D-07 - Alternative 1 - -atmefc- energy = 0.307237920507 - -elcefc- energy = -0.396641818956 - -efcefc- energy = 0.044701949224 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.044701949224 - -allefc- energy = -0.089403898449 -0.089403898449 - -ecos - energy = 0.351939869732 - Alternative 2 - -atmefc- energy = 0.307237920507 - -elcefc- energy = -0.396641818956 - -allefc- energy = -0.089403898449 - -solnrg- energy = -0.044701949224 - -ecos - energy = 0.351939869732 - d= 0,ls=0.0,diis 6 -390.2120396443 -4.91D-07 1.35D-06 1.50D-08 3.7 + d= 0,ls=0.0,diis 6 -390.2120396444 -4.91D-07 1.35D-06 1.50D-08 1.8 1.57D-06 1.63D-08 - Total DFT energy = -390.212039644297 - One electron energy = -883.963475516224 - Coulomb energy = 364.453194020312 - Exchange-Corr. energy = -43.350922242465 + Total DFT energy = -390.212039644432 + One electron energy = -883.963475516089 + Coulomb energy = 364.453194020120 + Exchange-Corr. energy = -43.350922242454 Nuclear repulsion energy = 172.297224224349 - COSMO energy = 0.351939869732 + COSMO energy = 0.351939869643 Numeric. integr. density = 40.999996898222 - Total iterative time = 3.4s + Total iterative time = 1.5s COSMO solvation results ----------------------- - gas phase energy = -390.170462292205 - sol phase energy = -390.212039644297 - (electrostatic) solvation energy = 0.041577352093 ( 26.09 kcal/mol) - + gas phase energy = -390.170462292353 + sol phase energy = -390.212039644432 + (electrostatic) solvation energy = 0.041577352079 ( 26.09 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.843441D+01 Symmetry=a1 - MO Center= -9.2D-24, -5.3D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -9.2D-24, 3.2D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997727 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909700D+01 Symmetry=b2 - MO Center= 4.8D-17, -1.7D-10, -1.8D-02, r^2= 1.3D+00 + MO Center= -1.1D-17, -1.2D-11, -1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703709 2 O s 33 -0.703709 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909693D+01 Symmetry=a1 - MO Center= -1.5D-21, 1.7D-10, -1.8D-02, r^2= 1.3D+00 + MO Center= 7.2D-22, 1.2D-11, -1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703673 2 O s 33 0.703673 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027866D+01 Symmetry=a1 - MO Center= 1.5D-20, -1.3D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 4.5D-20, -1.8D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995143 4 C s 48 0.036668 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019573D+01 Symmetry=a1 - MO Center= 4.3D-21, -1.1D-18, 2.0D+00, r^2= 2.8D-02 + MO Center= 3.9D-21, -7.0D-19, 2.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994984 5 C s 62 0.035558 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.175222D+00 Symmetry=a1 - MO Center= 2.1D-17, -6.1D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= -3.5D-18, 4.6D-19, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026494 1 Na s 1 -0.246097 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.110719D+00 Symmetry=a1 - MO Center= -2.7D-16, 1.6D-15, -1.8D+00, r^2= 4.3D-01 + MO Center= -2.4D-16, -6.1D-16, -1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.968282 1 Na pz 24 0.060418 2 O s @@ -931,21 +850,21 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 0.055836 3 O s 48 0.045417 4 C s 19 -0.027225 2 O s 33 -0.027225 3 O s 47 -0.025263 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.107962D+00 Symmetry=b1 - MO Center= 2.1D-16, 1.6D-17, -1.9D+00, r^2= 2.4D-01 + MO Center= 1.7D-16, 1.8D-19, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995846 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.106949D+00 Symmetry=b2 - MO Center= -2.6D-29, -1.7D-15, -1.9D+00, r^2= 2.5D-01 + MO Center= 6.5D-17, 9.2D-17, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993471 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.025311D+00 Symmetry=a1 - MO Center= -2.3D-17, -1.8D-17, 8.5D-02, r^2= 1.3D+00 + MO Center= 6.9D-17, -1.5D-15, 8.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.276640 2 O s 34 0.276640 3 O s @@ -953,9 +872,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.253032 4 C s 5 -0.228615 1 Na pz 47 -0.131683 4 C s 19 -0.128004 2 O s 33 -0.128004 3 O s 22 0.097285 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.365185D-01 Symmetry=b2 - MO Center= -7.5D-16, 2.8D-16, 1.3D-01, r^2= 1.4D+00 + MO Center= 7.5D-16, 1.8D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.338915 2 O s 38 -0.338915 3 O s @@ -963,9 +882,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.254105 4 C py 19 -0.151849 2 O s 33 0.151849 3 O s 22 0.076534 2 O py 36 0.076534 3 O py 4 0.064391 1 Na py - + Vector 12 Occ=1.000000D+00 E=-7.180879D-01 Symmetry=a1 - MO Center= 1.5D-16, 1.3D-15, 1.7D+00, r^2= 1.3D+00 + MO Center= 1.4D-16, 2.3D-15, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.376427 5 C s 66 0.372794 5 C s @@ -973,9 +892,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.123150 4 C s 75 0.119895 6 H s 77 0.119895 7 H s 24 -0.116030 2 O s 38 -0.116030 3 O s 20 -0.096960 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.131775D-01 Symmetry=a1 - MO Center= -8.0D-17, -2.0D-16, 1.2D+00, r^2= 2.7D+00 + MO Center= -1.8D-16, -1.3D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.307794 5 C pz 48 -0.271359 4 C s @@ -983,9 +902,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 0.223329 3 O s 20 0.144577 2 O s 34 0.144577 3 O s 22 -0.138276 2 O py 36 0.138276 3 O py 66 0.137943 5 C s - + Vector 14 Occ=1.000000D+00 E=-4.483001D-01 Symmetry=b2 - MO Center= -4.6D-16, -2.7D-15, 1.4D+00, r^2= 2.7D+00 + MO Center= -4.7D-31, -7.6D-16, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.376677 5 C py 50 0.215166 4 C py @@ -993,9 +912,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 68 0.170940 5 C py 23 -0.165798 2 O pz 37 0.165798 3 O pz 24 0.162036 2 O s 38 -0.162036 3 O s 22 -0.120783 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.376669D-01 Symmetry=a1 - MO Center= -6.1D-16, 7.5D-15, 5.4D-01, r^2= 2.4D+00 + MO Center= 1.4D-18, 1.8D-16, 5.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.344513 4 C pz 22 -0.300632 2 O py @@ -1003,18 +922,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.201650 2 O s 38 0.201650 3 O s 26 -0.175156 2 O py 40 0.175156 3 O py 69 -0.127413 5 C pz 20 0.111715 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.087450D-01 Symmetry=b1 - MO Center= 4.8D-16, 2.9D-15, 4.0D-01, r^2= 1.7D+00 + MO Center= -3.4D-16, -1.5D-14, 4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.365632 4 C px 21 0.303390 2 O px 35 0.303390 3 O px 25 0.187189 2 O px 39 0.187189 3 O px 53 0.186394 4 C px 63 0.172339 5 C px 67 0.104271 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.907194D-01 Symmetry=b2 - MO Center= -7.4D-16, -2.0D-15, 7.9D-01, r^2= 3.1D+00 + MO Center= -6.6D-16, 1.8D-15, 7.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.298131 4 C py 64 -0.270076 5 C py @@ -1022,9 +941,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.193396 2 O pz 37 0.193396 3 O pz 75 0.155560 6 H s 77 -0.155560 7 H s 26 -0.152217 2 O py 40 -0.152217 3 O py - + Vector 18 Occ=1.000000D+00 E=-2.675231D-01 Symmetry=a1 - MO Center= 5.8D-17, -1.7D-15, 2.1D-01, r^2= 2.3D+00 + MO Center= -2.3D-16, 2.7D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.405435 2 O pz 37 0.405435 3 O pz @@ -1032,17 +951,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.240040 5 C pz 66 -0.236588 5 C s 6 -0.185352 1 Na s 51 -0.131449 4 C pz 69 0.114230 5 C pz 76 0.099842 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.663273D-01 Symmetry=a2 - MO Center= 1.7D-15, -2.8D-15, -7.9D-03, r^2= 1.9D+00 + MO Center= -1.9D-16, 2.2D-14, -7.9D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456468 2 O px 35 -0.456468 3 O px 25 0.355936 2 O px 39 -0.355936 3 O px 56 -0.040802 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.468566D-01 Symmetry=b2 - MO Center= -3.8D-17, -3.0D-15, 7.9D-02, r^2= 2.1D+00 + MO Center= -4.6D-17, -2.9D-14, 7.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.336285 2 O pz 37 0.336285 3 O pz @@ -1050,9 +969,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.260112 2 O py 40 0.260112 3 O py 27 -0.227716 2 O pz 41 0.227716 3 O pz 54 0.150185 4 C py 64 -0.076017 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.331930D-01 Symmetry=b1 - MO Center= -1.8D-16, -1.8D-16, 1.6D+00, r^2= 1.9D+00 + MO Center= 2.2D-16, -9.2D-15, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.549589 5 C px 67 0.467473 5 C px @@ -1060,9 +979,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.155687 2 O px 39 -0.155687 3 O px 7 -0.048855 1 Na px 49 0.034423 4 C px 59 -0.031952 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-3.189845D-03 Symmetry=a1 - MO Center= 2.1D-18, -2.6D-16, -2.2D+00, r^2= 9.2D+00 + MO Center= -4.3D-17, -3.5D-16, -2.2D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.166737 1 Na s 66 -0.205366 5 C s @@ -1070,17 +989,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.134732 3 O s 6 -0.119235 1 Na s 9 -0.111301 1 Na pz 23 0.064597 2 O pz 37 0.064597 3 O pz 20 -0.061324 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.852732D-02 Symmetry=b1 - MO Center= -1.3D-14, 5.4D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= 7.4D-17, 6.9D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.022477 1 Na px 49 -0.161325 4 C px 53 -0.161732 4 C px 3 -0.057919 1 Na px 67 0.055416 5 C px 7 -0.031304 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.939495D-02 Symmetry=b2 - MO Center= 3.6D-17, -3.9D-15, -2.0D+00, r^2= 1.5D+01 + MO Center= -2.5D-16, 3.4D-17, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.095516 1 Na py 24 0.113267 2 O s @@ -1088,9 +1007,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 0.053536 4 C py 26 -0.053052 2 O py 40 -0.053052 3 O py 22 -0.050154 2 O py 36 -0.050154 3 O py 20 0.049510 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.440353D-02 Symmetry=a1 - MO Center= 1.4D-14, 2.8D-15, -1.5D+00, r^2= 1.6D+01 + MO Center= -5.5D-16, -3.4D-17, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.227776 1 Na pz 10 0.468947 1 Na s @@ -1098,9 +1017,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.244032 5 C s 24 -0.171425 2 O s 38 -0.171425 3 O s 55 -0.145894 4 C pz 69 -0.101308 5 C pz 76 0.088753 6 H s - + Vector 26 Occ=0.000000D+00 E= 7.941377D-02 Symmetry=b1 - MO Center= 1.2D-15, 1.1D-15, 5.2D-01, r^2= 2.7D+00 + MO Center= -2.9D-15, 1.1D-15, 5.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.634506 4 C px 49 0.573660 4 C px @@ -1108,9 +1027,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.337788 3 O px 21 -0.297766 2 O px 35 -0.297766 3 O px 11 0.263680 1 Na px 63 -0.232887 5 C px 7 -0.155706 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.349399D-01 Symmetry=a1 - MO Center= -4.1D-15, 1.1D-14, -2.9D+00, r^2= 9.2D+00 + MO Center= 2.5D-15, -5.6D-17, -2.9D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.933236 1 Na s 10 -1.669497 1 Na s @@ -1118,9 +1037,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.155344 5 C s 5 0.088923 1 Na pz 52 0.087469 4 C s 55 -0.084283 4 C pz 76 -0.082208 6 H s 78 -0.082208 7 H s - + Vector 28 Occ=0.000000D+00 E= 1.507427D-01 Symmetry=a1 - MO Center= -2.6D-16, -3.6D-16, 2.3D+00, r^2= 4.7D+00 + MO Center= -1.2D-16, -2.2D-16, 2.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.779233 5 C s 76 -1.409097 6 H s @@ -1128,9 +1047,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.361549 1 Na s 13 0.254828 1 Na pz 65 0.248764 5 C pz 6 -0.174365 1 Na s 62 0.173683 5 C s 9 0.124593 1 Na pz - + Vector 29 Occ=0.000000D+00 E= 1.680221D-01 Symmetry=b2 - MO Center= -3.6D-16, -5.3D-15, 1.1D+00, r^2= 8.8D+00 + MO Center= 9.6D-18, 5.7D-16, 1.1D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.320790 6 H s 78 -1.320790 7 H s @@ -1138,9 +1057,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.444848 1 Na py 64 0.341796 5 C py 54 -0.183535 4 C py 4 -0.126127 1 Na py 50 0.111361 4 C py 24 0.069200 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.784930D-01 Symmetry=b1 - MO Center= 1.6D-15, 1.4D-15, -1.9D+00, r^2= 7.7D+00 + MO Center= 4.9D-16, -1.2D-15, -1.9D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.387722 1 Na px 11 -0.857084 1 Na px @@ -1148,9 +1067,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.103070 3 O px 21 -0.095724 2 O px 35 -0.095724 3 O px 53 0.045109 4 C px 63 0.044030 5 C px - + Vector 31 Occ=0.000000D+00 E= 2.032654D-01 Symmetry=b2 - MO Center= 7.1D-30, -3.8D-15, -6.2D-01, r^2= 1.1D+01 + MO Center= 3.6D-17, -1.8D-16, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.217529 1 Na py 76 -0.985246 6 H s @@ -1158,9 +1077,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.718053 1 Na py 64 -0.261566 5 C py 24 0.181441 2 O s 38 -0.181441 3 O s 4 -0.178131 1 Na py 54 0.147216 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.346539D-01 Symmetry=a1 - MO Center= 1.2D-17, -9.2D-15, -6.4D-01, r^2= 8.2D+00 + MO Center= 4.7D-16, -7.5D-15, -6.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.516835 1 Na pz 52 1.437489 4 C s @@ -1168,9 +1087,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 69 1.036678 5 C pz 55 1.026706 4 C pz 13 -0.726373 1 Na pz 10 -0.590292 1 Na s 24 -0.396675 2 O s 38 -0.396675 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.825191D-01 Symmetry=a1 - MO Center= -1.8D-16, 1.1D-16, 7.8D-01, r^2= 5.8D+00 + + Vector 33 Occ=0.000000D+00 E= 2.825190D-01 Symmetry=a1 + MO Center= 2.0D-16, 4.1D-17, 7.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.810540 4 C s 69 1.868802 5 C pz @@ -1178,9 +1097,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.790229 1 Na pz 6 -0.538683 1 Na s 27 -0.360820 2 O pz 41 -0.360820 3 O pz 76 -0.362436 6 H s 78 -0.362436 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.696448D-01 Symmetry=a1 - MO Center= 1.0D-17, -1.1D-13, -2.0D-02, r^2= 3.5D+00 + MO Center= 4.2D-16, 2.1D-16, -2.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.907640 4 C pz 52 -1.427865 4 C s @@ -1188,9 +1107,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 0.995523 3 O s 69 0.988957 5 C pz 26 0.763866 2 O py 40 -0.763866 3 O py 51 0.443126 4 C pz 9 0.367648 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.853580D-01 Symmetry=b2 - MO Center= -1.6D-29, 1.3D-13, 6.7D-01, r^2= 4.5D+00 + MO Center= -5.8D-18, -1.0D-14, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.625137 4 C py 24 1.579818 2 O s @@ -1198,17 +1117,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.782956 6 H s 78 0.782956 7 H s 26 0.507020 2 O py 40 0.507020 3 O py 27 0.469332 2 O pz 41 -0.469332 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.159306D-01 Symmetry=a2 - MO Center= 3.1D-16, 1.1D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= -7.3D-17, 3.3D-15, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.000997 1 Na d -2 21 0.104203 2 O px 35 -0.104203 3 O px 25 0.036986 2 O px 39 -0.036986 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.230718D-01 Symmetry=b1 - MO Center= -1.0D-14, 3.2D-15, -1.7D+00, r^2= 3.1D+00 + MO Center= 1.3D-15, 3.5D-15, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.974659 1 Na d 1 49 0.232817 4 C px @@ -1216,9 +1135,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.139027 3 O px 25 0.119194 2 O px 39 0.119194 3 O px 67 0.063390 5 C px 63 -0.036525 5 C px 31 -0.028391 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.235220D-01 Symmetry=a1 - MO Center= 1.1D-14, -6.4D-15, -1.6D+00, r^2= 4.0D+00 + MO Center= -7.8D-16, -9.1D-15, -1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.933548 1 Na d 2 55 0.721060 4 C pz @@ -1226,9 +1145,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.313284 2 O s 38 0.313284 3 O s 16 0.271445 1 Na d 0 51 0.232110 4 C pz 26 0.214353 2 O py 40 -0.214353 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.381591D-01 Symmetry=b1 - MO Center= 4.4D-17, 1.2D-17, 1.9D+00, r^2= 2.5D+00 + MO Center= -1.5D-15, 1.7D-16, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.019836 5 C px 63 0.983098 5 C px @@ -1236,9 +1155,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 11 0.154699 1 Na px 17 -0.094327 1 Na d 1 7 -0.058486 1 Na px 21 0.047494 2 O px 35 0.047494 3 O px 73 0.027923 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.569597D-01 Symmetry=b2 - MO Center= 3.4D-17, -5.1D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= -4.0D-17, -3.3D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.257818 1 Na d -1 54 -0.901929 4 C py @@ -1246,9 +1165,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.454146 3 O pz 23 -0.242832 2 O pz 37 0.242832 3 O pz 76 0.206269 6 H s 78 -0.206269 7 H s 68 0.158337 5 C py - + Vector 41 Occ=0.000000D+00 E= 5.753874D-01 Symmetry=a1 - MO Center= -2.3D-16, 5.7D-14, 7.6D-01, r^2= 6.2D+00 + MO Center= -2.2D-15, 5.5D-14, 7.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.505321 5 C pz 9 0.994744 1 Na pz @@ -1256,9 +1175,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 16 0.841346 1 Na d 0 52 0.758771 4 C s 65 -0.663881 5 C pz 66 -0.483613 5 C s 48 -0.352188 4 C s 18 -0.324977 1 Na d 2 - + Vector 42 Occ=0.000000D+00 E= 5.911411D-01 Symmetry=a1 - MO Center= -2.6D-16, 1.2D-14, -4.6D-02, r^2= 4.7D+00 + MO Center= -1.0D-15, 1.7D-14, -4.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.883896 1 Na d 0 9 0.782476 1 Na pz @@ -1266,9 +1185,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 52 -0.606909 4 C s 51 0.581112 4 C pz 65 0.547270 5 C pz 48 -0.305032 4 C s 27 0.285989 2 O pz 41 0.285989 3 O pz - + Vector 43 Occ=0.000000D+00 E= 6.390801D-01 Symmetry=b2 - MO Center= 1.8D-16, 9.3D-15, 6.1D-01, r^2= 1.8D+00 + MO Center= -8.0D-17, 1.5D-14, 6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.283389 4 C py 50 -1.044619 4 C py @@ -1276,9 +1195,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 -0.247561 2 O py 36 -0.247561 3 O py 68 0.220911 5 C py 76 0.201593 6 H s 78 -0.201593 7 H s 57 -0.128036 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.685243D-01 Symmetry=b1 - MO Center= -1.2D-17, -3.4D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= -1.9D-15, -5.8D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.681148 4 C px 49 -0.919199 4 C px @@ -1286,9 +1205,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 63 0.373547 5 C px 7 -0.208415 1 Na px 25 -0.200611 2 O px 39 -0.200611 3 O px 28 -0.051762 2 O d -2 42 0.051762 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.878811D-01 Symmetry=a1 - MO Center= -1.8D-17, -1.7D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 5.5D-15, -2.6D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.305068 4 C s 66 1.064072 5 C s @@ -1296,9 +1215,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.433578 6 H s 77 -0.433578 7 H s 16 -0.335205 1 Na d 0 65 0.312065 5 C pz 10 -0.251256 1 Na s 9 -0.238305 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.329855D-01 Symmetry=b2 - MO Center= 5.3D-17, 1.1D-14, 2.1D+00, r^2= 2.9D+00 + MO Center= -3.6D-16, 1.8D-14, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.612616 5 C py 54 -2.495124 4 C py @@ -1306,9 +1225,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.163255 5 C py 24 -1.077579 2 O s 38 1.077579 3 O s 27 -0.394588 2 O pz 41 0.394588 3 O pz 26 -0.308695 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.129662D-01 Symmetry=a1 - MO Center= 8.1D-17, 5.4D-14, 1.2D+00, r^2= 4.7D+00 + MO Center= 8.0D-17, 2.3D-14, 1.2D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.974708 4 C s 55 -1.590102 4 C pz @@ -1316,19 +1235,19 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 -1.107823 4 C s 6 -1.101006 1 Na s 76 -0.982677 6 H s 78 -0.982677 7 H s 24 -0.748789 2 O s 38 -0.748789 3 O s - + Vector 48 Occ=0.000000D+00 E= 9.197798D-01 Symmetry=a1 - MO Center= -2.4D-17, -2.2D-14, 4.7D-01, r^2= 5.3D+00 + MO Center= -4.9D-18, -3.1D-13, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.965152 4 C pz 69 1.642157 5 C pz 66 -1.548069 5 C s 9 1.471230 1 Na pz - 6 1.461485 1 Na s 16 0.887995 1 Na d 0 + 6 1.461484 1 Na s 16 0.887995 1 Na d 0 51 -0.725380 4 C pz 76 -0.692640 6 H s 78 -0.692640 7 H s 24 0.508321 2 O s - + Vector 49 Occ=0.000000D+00 E= 9.500211D-01 Symmetry=b2 - MO Center= 1.9D-16, 5.4D-13, 6.1D-01, r^2= 5.0D+00 + MO Center= 6.7D-16, 1.1D-12, 6.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.849259 4 C py 26 0.949770 2 O py @@ -1336,9 +1255,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.799331 2 O s 38 -0.799331 3 O s 75 -0.514448 6 H s 77 0.514448 7 H s 27 0.507498 2 O pz 41 -0.507498 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.626915D-01 Symmetry=a1 - MO Center= -1.5D-16, -5.3D-13, 4.0D-01, r^2= 4.3D+00 + MO Center= 4.7D-17, -8.1D-13, 4.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.849554 4 C s 66 -1.866033 5 C s @@ -1346,9 +1265,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 40 1.205253 3 O py 62 1.078336 5 C s 24 -1.023029 2 O s 38 -1.023029 3 O s 9 -0.785853 1 Na pz 6 -0.559782 1 Na s - + Vector 51 Occ=0.000000D+00 E= 9.860352D-01 Symmetry=a2 - MO Center= 3.4D-16, -2.0D-14, -2.2D-02, r^2= 2.7D+00 + MO Center= 2.7D-16, -2.0D-14, -2.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.810372 2 O px 39 -0.810372 3 O px @@ -1356,9 +1275,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.241844 1 Na d -2 70 -0.053068 5 C d -2 28 -0.030668 2 O d -2 42 -0.030668 3 O d -2 31 -0.026934 2 O d 1 45 0.026934 3 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.080120D+00 Symmetry=a1 - MO Center= 8.7D-17, 7.7D-14, 1.1D+00, r^2= 4.1D+00 + MO Center= -5.1D-17, -3.5D-14, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.154813 5 C s 55 -4.626758 4 C pz @@ -1366,9 +1285,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.465329 5 C s 48 0.999323 4 C s 6 -0.939607 1 Na s 9 -0.941938 1 Na pz 26 -0.827323 2 O py 40 0.827323 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.084885D+00 Symmetry=b2 - MO Center= -9.6D-16, -1.1D-13, 9.4D-01, r^2= 3.7D+00 + MO Center= -7.2D-16, 5.0D-15, 9.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.481595 4 C py 68 -1.810908 5 C py @@ -1376,9 +1295,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.633524 6 H s 77 0.633524 7 H s 26 -0.428756 2 O py 40 -0.428756 3 O py 27 0.408379 2 O pz 41 -0.408379 3 O pz - + Vector 54 Occ=0.000000D+00 E= 1.111994D+00 Symmetry=b1 - MO Center= -4.5D-17, 2.0D-14, -3.7D-02, r^2= 3.1D+00 + MO Center= -6.5D-17, 2.0D-14, -3.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.069152 2 O px 39 1.069152 3 O px @@ -1386,9 +1305,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.661772 3 O px 17 0.273349 1 Na d 1 7 -0.229702 1 Na px 67 0.128448 5 C px 49 0.099613 4 C px 28 -0.068349 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.176200D+00 Symmetry=a1 - MO Center= 5.9D-17, -2.0D-14, 1.1D-01, r^2= 3.5D+00 + MO Center= 7.6D-17, -3.3D-14, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.343621 4 C s 27 -1.299605 2 O pz @@ -1396,9 +1315,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -0.731995 1 Na s 9 -0.606068 1 Na pz 23 0.592776 2 O pz 37 0.592776 3 O pz 24 -0.536725 2 O s 38 -0.536725 3 O s - + Vector 56 Occ=0.000000D+00 E= 1.330825D+00 Symmetry=b2 - MO Center= -4.3D-17, 1.9D-14, -1.4D-01, r^2= 3.9D+00 + MO Center= 7.3D-18, 3.2D-14, -1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.511651 2 O pz 41 -1.511651 3 O pz @@ -1406,9 +1325,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.739960 1 Na d -1 23 -0.654443 2 O pz 37 0.654443 3 O pz 68 0.513438 5 C py 24 0.458824 2 O s 38 -0.458824 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.378105D+00 Symmetry=b1 - MO Center= 3.3D-17, 7.5D-14, 9.7D-01, r^2= 1.6D+00 + MO Center= -5.0D-17, 7.5D-14, 9.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.606312 4 C d 1 73 -0.542063 5 C d 1 @@ -1416,9 +1335,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.220335 3 O d -2 17 0.155713 1 Na d 1 63 0.122062 5 C px 49 -0.105010 4 C px 67 -0.095394 5 C px 25 -0.090143 2 O px - + Vector 58 Occ=0.000000D+00 E= 1.439397D+00 Symmetry=a2 - MO Center= 1.0D-16, -1.9D-14, 4.0D-01, r^2= 1.6D+00 + MO Center= 3.6D-16, -1.7D-14, 4.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.595509 4 C d -2 28 -0.291138 2 O d -2 @@ -1426,9 +1345,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 0.250456 2 O d 1 45 -0.250456 3 O d 1 25 0.152624 2 O px 39 -0.152624 3 O px 14 0.100034 1 Na d -2 21 0.041412 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.650414D+00 Symmetry=a2 - MO Center= 2.5D-16, 6.0D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 1.1D-16, 6.2D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.953644 5 C d -2 28 0.143082 2 O d -2 @@ -1436,9 +1355,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.100409 2 O d 1 45 0.100409 3 O d 1 21 -0.057782 2 O px 35 0.057782 3 O px 25 0.039108 2 O px 39 -0.039108 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.711381D+00 Symmetry=a1 - MO Center= 8.2D-17, -2.2D-14, -1.1D-01, r^2= 3.1D+00 + MO Center= 1.0D-16, -4.4D-14, -1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.417543 2 O s 38 2.417543 3 O s @@ -1446,9 +1365,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.119478 3 O s 9 -0.977862 1 Na pz 6 -0.967427 1 Na s 26 0.848588 2 O py 40 -0.848588 3 O py 66 -0.711394 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.770332D+00 Symmetry=a1 - MO Center= -1.6D-17, 8.2D-14, 6.3D-01, r^2= 2.0D+00 + MO Center= -2.8D-17, 1.0D-13, 6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.634884 4 C s 66 -1.186793 5 C s @@ -1456,9 +1375,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.850242 4 C pz 48 -0.633010 4 C s 20 0.462340 2 O s 34 0.462340 3 O s 27 -0.441066 2 O pz 41 -0.441066 3 O pz - + Vector 62 Occ=0.000000D+00 E= 1.827778D+00 Symmetry=b2 - MO Center= 2.3D-17, 2.4D-13, 1.4D-01, r^2= 2.0D+00 + MO Center= 4.9D-17, 2.4D-13, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.637433 5 C py 30 0.559403 2 O d 0 @@ -1466,9 +1385,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 0.283662 2 O py 36 0.283662 3 O py 15 0.274277 1 Na d -1 8 0.264856 1 Na py 76 0.224707 6 H s 78 -0.224707 7 H s - + Vector 63 Occ=0.000000D+00 E= 1.857750D+00 Symmetry=a2 - MO Center= 8.9D-16, 4.3D-12, -6.2D-02, r^2= 1.9D+00 + MO Center= 9.2D-16, 4.2D-12, -6.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.552631 2 O d 1 45 -0.552631 3 O d 1 @@ -1476,9 +1395,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.138726 1 Na d -2 25 0.092293 2 O px 39 -0.092293 3 O px 21 -0.056645 2 O px 35 0.056645 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.867552D+00 Symmetry=b1 - MO Center= -2.7D-17, -4.3D-12, 2.6D-01, r^2= 2.4D+00 + MO Center= 4.2D-18, -4.2D-12, 2.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.597723 2 O d 1 45 0.597723 3 O d 1 @@ -1486,9 +1405,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.241209 3 O d -2 17 0.223574 1 Na d 1 59 0.158302 4 C d 1 7 -0.151519 1 Na px 67 0.132285 5 C px 25 0.127171 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.893268D+00 Symmetry=b2 - MO Center= -9.0D-16, 3.8D-14, 2.1D-02, r^2= 2.5D+00 + MO Center= -9.2D-16, 3.8D-14, 2.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.176050 4 C py 24 3.123390 2 O s @@ -1496,9 +1415,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.124732 2 O s 34 1.124732 3 O s 26 0.723192 2 O py 40 0.723192 3 O py 76 -0.494885 6 H s 78 0.494885 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.931232D+00 Symmetry=a1 - MO Center= 1.1D-16, -8.7D-14, 3.8D-01, r^2= 2.3D+00 + MO Center= 8.4D-17, -3.6D-14, 3.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.361372 4 C pz 52 -1.999219 4 C s @@ -1506,9 +1425,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.912586 5 C s 9 0.740329 1 Na pz 6 0.728182 1 Na s 26 0.588088 2 O py 40 -0.588088 3 O py 30 -0.495506 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.986747D+00 Symmetry=b2 - MO Center= 7.9D-19, -6.3D-14, 3.5D-01, r^2= 2.3D+00 + MO Center= 5.3D-17, -1.3D-13, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.521619 4 C py 24 1.618821 2 O s @@ -1516,9 +1435,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.646279 2 O pz 41 -0.646279 3 O pz 32 0.461892 2 O d 2 46 -0.461892 3 O d 2 71 0.425165 5 C d -1 57 -0.416811 4 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.039890D+00 Symmetry=a1 - MO Center= 1.0D-16, -1.5D-13, 1.2D+00, r^2= 2.3D+00 + MO Center= 9.6D-17, -1.4D-13, 1.2D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.735969 5 C s 55 -1.163838 4 C pz @@ -1526,9 +1445,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.627061 3 O s 69 -0.526681 5 C pz 62 -0.443455 5 C s 75 -0.435824 6 H s 77 -0.435824 7 H s 60 -0.339870 4 C d 2 - + Vector 69 Occ=0.000000D+00 E= 2.069866D+00 Symmetry=b1 - MO Center= 3.9D-17, -2.6D-14, 7.8D-01, r^2= 2.3D+00 + MO Center= 1.3D-17, -2.7D-14, 7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.671670 5 C d 1 53 -0.598392 4 C px @@ -1536,9 +1455,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 28 0.398391 2 O d -2 42 -0.398391 3 O d -2 25 0.312233 2 O px 39 0.312233 3 O px 67 0.274475 5 C px 49 -0.236908 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.108200D+00 Symmetry=b2 - MO Center= -5.0D-17, 1.8D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -4.0D-17, 2.6D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.131469 4 C py 24 1.598330 2 O s @@ -1546,9 +1465,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.761491 5 C d -1 75 -0.646781 6 H s 77 0.646781 7 H s 20 -0.513449 2 O s 34 0.513449 3 O s 27 0.463209 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.196022D+00 Symmetry=a1 - MO Center= 5.9D-17, -4.3D-14, 1.3D+00, r^2= 2.0D+00 + MO Center= 6.3D-17, -4.2D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.341043 4 C pz 69 0.748298 5 C pz @@ -1556,9 +1475,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 -0.581419 5 C d 0 24 0.563573 2 O s 38 0.563573 3 O s 60 0.501302 4 C d 2 52 -0.405717 4 C s 48 0.391082 4 C s - + Vector 72 Occ=0.000000D+00 E= 2.453426D+00 Symmetry=a1 - MO Center= 2.8D-16, -1.5D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 2.9D-16, -5.1D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.014621 5 C s 52 -2.585428 4 C s @@ -1566,9 +1485,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.851224 5 C d 0 60 0.629276 4 C d 2 58 -0.528457 4 C d 0 48 0.470766 4 C s 51 -0.408633 4 C pz 65 -0.355794 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.490041D+00 Symmetry=b1 - MO Center= -1.8D-16, -3.6D-14, 4.7D-01, r^2= 1.7D+00 + MO Center= -2.1D-16, -3.6D-14, 4.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.889537 4 C d 1 28 -0.592561 2 O d -2 @@ -1576,18 +1495,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.293203 2 O px 39 -0.293203 3 O px 53 0.213477 4 C px 49 0.188621 4 C px 17 -0.075046 1 Na d 1 7 0.068651 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.660715D+00 Symmetry=a2 - MO Center= 7.9D-17, -1.7D-15, 3.1D-01, r^2= 1.6D+00 + MO Center= 6.1D-17, -2.3D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.035283 4 C d -2 28 0.548067 2 O d -2 42 0.548067 3 O d -2 31 -0.419150 2 O d 1 45 0.419150 3 O d 1 25 0.252026 2 O px 39 -0.252026 3 O px 70 -0.108612 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.804192D+00 Symmetry=b2 - MO Center= -1.6D-17, 1.2D-13, 5.3D-01, r^2= 2.1D+00 + MO Center= -1.3D-17, 8.4D-14, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.288431 2 O s 38 -2.288431 3 O s @@ -1595,9 +1514,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.926143 3 O pz 50 0.858179 4 C py 20 -0.833027 2 O s 34 0.833027 3 O s 26 0.820639 2 O py 40 0.820639 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.941010D+00 Symmetry=a1 - MO Center= -1.9D-17, -3.9D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= 1.1D-18, -1.1D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.675810 4 C s 24 2.484989 2 O s @@ -1605,9 +1524,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.452230 2 O py 40 -1.452230 3 O py 48 -1.322304 4 C s 32 -0.718826 2 O d 2 46 -0.718826 3 O d 2 20 -0.710064 2 O s - + Vector 77 Occ=0.000000D+00 E= 2.998011D+00 Symmetry=b2 - MO Center= 5.3D-17, 1.9D-13, 4.7D-01, r^2= 2.1D+00 + MO Center= 5.2D-17, -5.6D-14, 4.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.870173 2 O s 38 -1.870173 3 O s @@ -1615,9 +1534,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 1.123546 4 C py 26 0.917381 2 O py 40 0.917381 3 O py 32 -0.614463 2 O d 2 46 0.614463 3 O d 2 68 -0.585291 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.103612D+00 Symmetry=a1 - MO Center= -3.1D-17, 4.9D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -2.9D-17, 5.6D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.227449 4 C s 58 -0.978155 4 C d 0 @@ -1625,70 +1544,70 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.856987 3 O s 29 -0.751572 2 O d -1 43 0.751572 3 O d -1 27 -0.628283 2 O pz 41 -0.628283 3 O pz 48 0.620254 4 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.843441D+01 Symmetry=a1 - MO Center= -9.2D-24, 5.2D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -9.2D-24, 1.1D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997727 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909487D+01 Symmetry=b2 - MO Center= 8.6D-18, 2.1D-10, -1.8D-02, r^2= 1.3D+00 + MO Center= 3.3D-18, 1.1D-10, -1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909480D+01 Symmetry=a1 - MO Center= -5.4D-21, -2.1D-10, -1.8D-02, r^2= 1.3D+00 + MO Center= -3.7D-21, -1.1D-10, -1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703688 2 O s 33 0.703688 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027976D+01 Symmetry=a1 - MO Center= 3.7D-20, -2.1D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 4.5D-20, -1.1D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995129 4 C s 48 0.036779 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018300D+01 Symmetry=a1 - MO Center= 4.6D-21, -4.2D-18, 2.0D+00, r^2= 2.8D-02 + MO Center= 5.5D-21, -5.9D-18, 2.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995204 5 C s 62 0.033923 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.175218D+00 Symmetry=a1 - MO Center= 1.8D-18, 4.5D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= 7.8D-18, 5.0D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026495 1 Na s 1 -0.246097 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.110569D+00 Symmetry=a1 - MO Center= -1.5D-16, -4.2D-16, -1.8D+00, r^2= 4.2D-01 + MO Center= -1.2D-17, -7.8D-16, -1.8D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.970156 1 Na pz 24 0.057895 2 O s 38 0.057895 3 O s 20 0.053129 2 O s 34 0.053129 3 O s 48 0.043872 4 C s 19 -0.026043 2 O s 33 -0.026043 3 O s - + Vector 8 Occ=1.000000D+00 E=-1.107918D+00 Symmetry=b1 - MO Center= 1.5D-16, 2.9D-17, -1.9D+00, r^2= 2.4D-01 + MO Center= -9.0D-17, 1.4D-18, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995844 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.106943D+00 Symmetry=b2 - MO Center= 4.5D-17, 3.4D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= -4.7D-17, 6.0D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993566 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.021737D+00 Symmetry=a1 - MO Center= -1.9D-17, -1.4D-15, 8.8D-02, r^2= 1.3D+00 + MO Center= -1.2D-16, 1.2D-14, 8.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.275318 2 O s 34 0.275318 3 O s @@ -1696,9 +1615,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.256302 4 C s 5 -0.220698 1 Na pz 47 -0.132884 4 C s 19 -0.127798 2 O s 33 -0.127798 3 O s 22 0.098200 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.317826D-01 Symmetry=b2 - MO Center= 6.8D-16, 2.0D-15, 1.3D-01, r^2= 1.4D+00 + MO Center= 2.8D-31, -1.2D-14, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.337476 2 O s 38 -0.337476 3 O s @@ -1706,9 +1625,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.256964 4 C py 19 -0.151391 2 O s 33 0.151391 3 O s 22 0.077054 2 O py 36 0.077054 3 O py 4 0.062849 1 Na py - + Vector 12 Occ=1.000000D+00 E=-6.856554D-01 Symmetry=a1 - MO Center= 1.5D-16, 1.1D-15, 1.7D+00, r^2= 1.4D+00 + MO Center= -2.0D-16, 1.5D-15, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.355826 5 C s 66 0.308380 5 C s @@ -1716,9 +1635,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.142750 4 C s 75 0.125583 6 H s 77 0.125583 7 H s 24 -0.120868 2 O s 38 -0.120868 3 O s 52 0.109809 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.050691D-01 Symmetry=a1 - MO Center= -7.2D-17, 9.0D-16, 1.2D+00, r^2= 2.9D+00 + MO Center= 5.8D-18, 8.6D-17, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286819 5 C pz 48 0.271553 4 C s @@ -1726,9 +1645,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.228912 3 O s 22 0.149072 2 O py 36 -0.149072 3 O py 20 -0.145777 2 O s 34 -0.145777 3 O s 75 -0.141928 6 H s - + Vector 14 Occ=1.000000D+00 E=-4.415247D-01 Symmetry=b2 - MO Center= 4.9D-16, 2.0D-14, 1.3D+00, r^2= 2.8D+00 + MO Center= -5.4D-16, 2.5D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.350247 5 C py 50 0.231015 4 C py @@ -1736,9 +1655,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.176825 2 O pz 37 0.176825 3 O pz 24 0.174682 2 O s 38 -0.174682 3 O s 68 0.146076 5 C py 22 -0.132993 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.336601D-01 Symmetry=a1 - MO Center= -4.7D-19, -1.9D-14, 6.0D-01, r^2= 2.5D+00 + MO Center= -2.4D-16, -2.0D-14, 6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.351044 4 C pz 22 -0.294412 2 O py @@ -1746,9 +1665,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.195726 2 O s 38 0.195726 3 O s 26 -0.172614 2 O py 40 0.172614 3 O py 69 -0.127104 5 C pz 20 0.106894 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.944728D-01 Symmetry=b1 - MO Center= -1.3D-16, 1.4D-15, 2.9D-01, r^2= 1.6D+00 + MO Center= 9.0D-16, 5.8D-15, 2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382527 4 C px 21 0.310316 2 O px @@ -1756,9 +1675,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 0.194306 2 O px 39 0.194306 3 O px 63 0.089650 5 C px 67 0.049810 5 C px 3 -0.026087 1 Na px 7 0.026136 1 Na px - + Vector 17 Occ=1.000000D+00 E=-3.868994D-01 Symmetry=b2 - MO Center= -2.3D-29, -9.9D-16, 9.2D-01, r^2= 3.2D+00 + MO Center= 1.2D-15, -1.9D-16, 9.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.286548 4 C py 64 -0.280081 5 C py @@ -1766,9 +1685,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.182515 2 O pz 37 0.182515 3 O pz 75 0.171430 6 H s 77 -0.171430 7 H s 76 0.169404 6 H s 78 -0.169404 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.620390D-01 Symmetry=a1 - MO Center= -1.6D-16, -1.7D-15, 2.1D-01, r^2= 2.3D+00 + MO Center= -2.9D-17, 5.5D-15, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.404975 2 O pz 37 0.404975 3 O pz @@ -1776,17 +1695,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.236324 5 C pz 66 -0.225816 5 C s 6 -0.190424 1 Na s 51 -0.148717 4 C pz 69 0.106009 5 C pz 76 0.097183 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.505046D-01 Symmetry=a2 - MO Center= -8.6D-16, -2.2D-15, -7.5D-03, r^2= 1.9D+00 + MO Center= 1.0D-14, -9.2D-15, -7.5D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451475 2 O px 35 -0.451475 3 O px 25 0.360934 2 O px 39 -0.360934 3 O px 56 -0.042204 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.446274D-01 Symmetry=b2 - MO Center= -5.6D-16, -8.6D-16, 8.3D-02, r^2= 2.1D+00 + MO Center= -1.1D-14, -1.3D-14, 8.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335365 2 O pz 37 0.335365 3 O pz @@ -1794,9 +1713,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.260423 2 O py 40 0.260423 3 O py 27 -0.227809 2 O pz 41 0.227809 3 O pz 54 0.149979 4 C py 64 -0.074778 5 C py - + Vector 21 Occ=0.000000D+00 E=-9.213846D-02 Symmetry=b1 - MO Center= -3.3D-16, -4.2D-16, 1.5D+00, r^2= 2.1D+00 + MO Center= -1.3D-15, 2.0D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.485785 5 C px 63 0.451046 5 C px @@ -1804,9 +1723,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.184365 2 O px 39 -0.184365 3 O px 49 0.164949 4 C px 53 0.103849 4 C px 7 -0.087250 1 Na px 59 -0.034827 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-2.855067D-03 Symmetry=a1 - MO Center= 1.1D-14, 1.2D-14, -2.2D+00, r^2= 9.1D+00 + MO Center= -5.2D-17, 1.2D-14, -2.2D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.166223 1 Na s 2 -0.195548 1 Na s @@ -1814,18 +1733,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.133458 3 O s 6 -0.120245 1 Na s 9 -0.112178 1 Na pz 23 0.067109 2 O pz 37 0.067109 3 O pz 20 -0.060093 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.888258D-02 Symmetry=b1 - MO Center= -8.1D-15, 3.3D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= 1.0D-14, 3.8D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.033184 1 Na px 49 -0.136903 4 C px 53 -0.133949 4 C px 67 0.058578 5 C px 3 -0.056386 1 Na px 7 -0.041449 1 Na px 63 0.025282 5 C px - + Vector 24 Occ=0.000000D+00 E= 2.947303D-02 Symmetry=b2 - MO Center= -3.3D-16, -1.6D-14, -2.0D+00, r^2= 1.5D+01 + MO Center= 3.8D-16, -2.8D-14, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.095614 1 Na py 24 0.113580 2 O s @@ -1833,9 +1752,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 0.053797 4 C py 26 -0.053483 2 O py 40 -0.053483 3 O py 22 -0.050238 2 O py 36 -0.050238 3 O py 20 0.049517 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.515311D-02 Symmetry=a1 - MO Center= -1.9D-15, 5.5D-15, -1.5D+00, r^2= 1.6D+01 + MO Center= -2.3D-15, 1.2D-14, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.232270 1 Na pz 10 0.484402 1 Na s @@ -1843,9 +1762,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.242141 5 C s 24 -0.174604 2 O s 38 -0.174604 3 O s 55 -0.143235 4 C pz 69 -0.092412 5 C pz 76 0.074546 6 H s - + Vector 26 Occ=0.000000D+00 E= 1.028242D-01 Symmetry=b1 - MO Center= 7.5D-16, 6.2D-16, 7.6D-01, r^2= 2.7D+00 + MO Center= -1.4D-14, 8.1D-16, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.623748 4 C px 49 0.557547 4 C px @@ -1853,9 +1772,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.325393 3 O px 21 -0.275649 2 O px 35 -0.275649 3 O px 63 -0.271604 5 C px 11 0.223696 1 Na px 7 -0.138663 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.350124D-01 Symmetry=a1 - MO Center= -4.1D-15, 1.0D-14, -3.0D+00, r^2= 9.2D+00 + MO Center= -1.2D-14, 1.7D-14, -3.0D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.931977 1 Na s 10 -1.672998 1 Na s @@ -1863,9 +1782,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.138954 5 C s 55 -0.091230 4 C pz 5 0.089812 1 Na pz 52 0.077423 4 C s 23 0.074377 2 O pz 37 0.074377 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.618649D-01 Symmetry=a1 - MO Center= -2.8D-16, -2.9D-14, 2.3D+00, r^2= 4.7D+00 + MO Center= -4.4D-17, -2.4D-14, 2.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.678210 5 C s 76 -1.429252 6 H s @@ -1873,9 +1792,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.294234 1 Na s 65 0.263562 5 C pz 13 0.211955 1 Na pz 9 0.199357 1 Na pz 62 0.173063 5 C s 55 0.170367 4 C pz - + Vector 29 Occ=0.000000D+00 E= 1.710140D-01 Symmetry=b2 - MO Center= 8.3D-17, 2.1D-14, 8.3D-01, r^2= 9.5D+00 + MO Center= -9.5D-17, 7.4D-15, 8.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.256935 6 H s 78 -1.256935 7 H s @@ -1883,9 +1802,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.493939 1 Na py 64 0.323454 5 C py 54 -0.175957 4 C py 4 -0.137939 1 Na py 50 0.112922 4 C py 24 0.081204 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.792804D-01 Symmetry=b1 - MO Center= 2.8D-15, 2.2D-15, -1.9D+00, r^2= 7.7D+00 + MO Center= 1.4D-14, -4.4D-17, -1.9D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.388633 1 Na px 11 -0.857645 1 Na px @@ -1893,9 +1812,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.105061 3 O px 21 -0.096757 2 O px 35 -0.096757 3 O px 63 0.045225 5 C px 53 0.039818 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.052039D-01 Symmetry=b2 - MO Center= 6.0D-16, 5.6D-15, -3.3D-01, r^2= 1.1D+01 + MO Center= -4.3D-16, 1.3D-14, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.158555 1 Na py 76 -1.077932 6 H s @@ -1903,9 +1822,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.684915 1 Na py 64 -0.283559 5 C py 24 0.175483 2 O s 38 -0.175483 3 O s 4 -0.169051 1 Na py 54 0.159189 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.397197D-01 Symmetry=a1 - MO Center= -6.4D-16, -5.5D-15, -8.4D-01, r^2= 8.3D+00 + MO Center= -2.1D-15, -1.9D-14, -8.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.568226 1 Na pz 66 -1.371751 5 C s @@ -1913,9 +1832,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.888651 4 C pz 69 0.806615 5 C pz 13 -0.773260 1 Na pz 10 -0.638856 1 Na s 24 -0.391959 2 O s 38 -0.391959 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.887773D-01 Symmetry=a1 - MO Center= 3.3D-16, 1.7D-15, 1.0D+00, r^2= 5.1D+00 + MO Center= 3.0D-15, 2.7D-16, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.012841 4 C s 69 1.939389 5 C pz @@ -1923,9 +1842,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.654268 1 Na pz 6 -0.430750 1 Na s 27 -0.360234 2 O pz 41 -0.360234 3 O pz 76 -0.291251 6 H s 78 -0.291251 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.705229D-01 Symmetry=a1 - MO Center= 1.5D-18, 3.2D-16, 2.4D-03, r^2= 3.6D+00 + MO Center= 1.9D-15, -8.8D-14, 2.4D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.946624 4 C pz 52 -1.342622 4 C s @@ -1933,9 +1852,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.986001 2 O s 38 0.986001 3 O s 26 0.758287 2 O py 40 -0.758287 3 O py 51 0.445264 4 C pz 9 0.368390 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.864319D-01 Symmetry=b2 - MO Center= -6.8D-17, -9.4D-15, 6.7D-01, r^2= 4.5D+00 + MO Center= -1.3D-17, 9.9D-14, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.636490 4 C py 24 1.586583 2 O s @@ -1943,17 +1862,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.800342 6 H s 78 0.800342 7 H s 26 0.508015 2 O py 40 0.508015 3 O py 27 0.469466 2 O pz 41 -0.469466 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.162785D-01 Symmetry=a2 - MO Center= -3.3D-16, -8.8D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= 1.6D-15, 1.0D-15, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.001645 1 Na d -2 21 0.103531 2 O px 35 -0.103531 3 O px 25 0.040296 2 O px 39 -0.040296 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.238380D-01 Symmetry=a1 - MO Center= -3.8D-14, -1.2D-14, -1.5D+00, r^2= 4.0D+00 + MO Center= 1.1D-15, -1.2D-14, -1.5D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.933077 1 Na d 2 55 0.744618 4 C pz @@ -1961,9 +1880,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.322113 2 O s 38 0.322113 3 O s 16 0.269402 1 Na d 0 51 0.239116 4 C pz 26 0.220710 2 O py 40 -0.220710 3 O py - + Vector 38 Occ=0.000000D+00 E= 4.240077D-01 Symmetry=b1 - MO Center= 3.9D-14, 4.2D-15, -1.7D+00, r^2= 3.1D+00 + MO Center= 1.3D-15, 3.8D-15, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.974038 1 Na d 1 53 -0.239007 4 C px @@ -1971,9 +1890,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.140153 3 O px 25 0.124447 2 O px 39 0.124447 3 O px 67 0.045907 5 C px 31 -0.028097 2 O d 1 45 -0.028097 3 O d 1 - + Vector 39 Occ=0.000000D+00 E= 5.575157D-01 Symmetry=b2 - MO Center= -2.7D-17, -3.4D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= -7.2D-17, -3.9D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.258350 1 Na d -1 54 -0.912295 4 C py @@ -1981,9 +1900,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.457072 3 O pz 23 -0.243600 2 O pz 37 0.243600 3 O pz 76 0.216467 6 H s 78 -0.216467 7 H s 68 0.177420 5 C py - + Vector 40 Occ=0.000000D+00 E= 5.800700D-01 Symmetry=a1 - MO Center= -5.6D-17, 5.8D-14, -4.2D-01, r^2= 6.1D+00 + MO Center= -3.5D-16, 5.7D-14, -4.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.215911 1 Na pz 69 1.164238 5 C pz @@ -1991,9 +1910,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.939860 4 C pz 66 -0.491037 5 C s 52 0.455339 4 C s 48 -0.434371 4 C s 65 -0.424322 5 C pz 18 -0.386201 1 Na d 2 - + Vector 41 Occ=0.000000D+00 E= 5.913884D-01 Symmetry=b1 - MO Center= -3.2D-16, -3.0D-16, 1.5D+00, r^2= 2.7D+00 + MO Center= 1.1D-15, -3.4D-16, 1.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.902115 5 C px 67 -0.720134 5 C px @@ -2001,9 +1920,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 -0.203948 1 Na d 1 11 0.146272 1 Na px 21 0.059060 2 O px 35 0.059060 3 O px 25 0.054946 2 O px 39 0.054946 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.994012D-01 Symmetry=a1 - MO Center= 3.5D-17, 8.0D-15, 1.1D+00, r^2= 3.8D+00 + MO Center= -3.8D-15, 8.6D-15, 1.1D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.117705 5 C pz 65 -0.763996 5 C pz @@ -2011,9 +1930,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 16 -0.502261 1 Na d 0 9 -0.357962 1 Na pz 55 0.344963 4 C pz 6 -0.265033 1 Na s 75 -0.241103 6 H s 77 -0.241103 7 H s - + Vector 43 Occ=0.000000D+00 E= 6.392067D-01 Symmetry=b2 - MO Center= -1.7D-16, 9.4D-15, 6.0D-01, r^2= 1.8D+00 + MO Center= -7.2D-17, 7.5D-15, 6.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.316708 4 C py 50 -1.044709 4 C py @@ -2021,9 +1940,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 -0.248020 2 O py 36 -0.248020 3 O py 68 0.188393 5 C py 76 0.186410 6 H s 78 -0.186410 7 H s 57 -0.128601 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.815550D-01 Symmetry=b1 - MO Center= -1.7D-16, -7.9D-16, 1.1D+00, r^2= 3.4D+00 + MO Center= -1.8D-16, -2.5D-16, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.570850 4 C px 67 -1.111497 5 C px @@ -2031,9 +1950,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 0.358682 1 Na d 1 7 -0.209536 1 Na px 25 -0.196537 2 O px 39 -0.196537 3 O px 59 -0.049646 4 C d 1 28 -0.045159 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.026928D-01 Symmetry=a1 - MO Center= 5.5D-17, -2.3D-14, 1.3D+00, r^2= 3.4D+00 + MO Center= 3.6D-16, -2.2D-14, 1.3D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.497673 4 C s 48 -0.980295 4 C s @@ -2041,9 +1960,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.445237 6 H s 77 -0.445237 7 H s 16 -0.354661 1 Na d 0 65 0.280610 5 C pz 9 -0.261773 1 Na pz 10 -0.249644 1 Na s - + Vector 46 Occ=0.000000D+00 E= 8.427148D-01 Symmetry=b2 - MO Center= -3.5D-17, 5.6D-15, 2.1D+00, r^2= 2.9D+00 + MO Center= -4.4D-17, 3.2D-14, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.582154 5 C py 54 -2.452390 4 C py @@ -2051,9 +1970,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.170902 5 C py 24 -1.058419 2 O s 38 1.058419 3 O s 27 -0.392972 2 O pz 41 0.392972 3 O pz 26 -0.305445 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.160190D-01 Symmetry=a1 - MO Center= 4.3D-17, -9.6D-14, 1.5D-02, r^2= 4.8D+00 + MO Center= 1.8D-17, -6.3D-14, 1.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.264107 4 C pz 52 -2.633372 4 C s @@ -2061,9 +1980,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 1.668667 1 Na s 48 1.090900 4 C s 16 1.053228 1 Na d 0 24 0.930858 2 O s 38 0.930858 3 O s 51 -0.518033 4 C pz - + Vector 48 Occ=0.000000D+00 E= 9.268265D-01 Symmetry=a1 - MO Center= 7.2D-18, -1.3D-13, 1.5D+00, r^2= 4.0D+00 + MO Center= -2.7D-16, -1.1D-13, 1.5D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.720224 4 C pz 52 2.062700 4 C s @@ -2071,9 +1990,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.985933 6 H s 78 -0.985933 7 H s 6 0.743732 1 Na s 9 0.682153 1 Na pz 75 0.591142 6 H s 77 0.591142 7 H s - + Vector 49 Occ=0.000000D+00 E= 9.512803D-01 Symmetry=b2 - MO Center= 8.2D-16, 5.8D-13, 6.0D-01, r^2= 4.9D+00 + MO Center= 1.8D-15, 5.3D-13, 6.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.855461 4 C py 26 0.953795 2 O py @@ -2081,9 +2000,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.805664 2 O s 38 -0.805664 3 O s 27 0.510749 2 O pz 41 -0.510749 3 O pz 75 -0.512080 6 H s 77 0.512080 7 H s - + Vector 50 Occ=0.000000D+00 E= 9.707178D-01 Symmetry=a1 - MO Center= -2.8D-17, -3.0D-13, 4.1D-01, r^2= 4.5D+00 + MO Center= 5.2D-15, -3.4D-13, 4.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.351858 4 C s 55 -1.917486 4 C pz @@ -2091,9 +2010,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 40 1.241939 3 O py 62 1.048735 5 C s 24 -1.019053 2 O s 38 -1.019053 3 O s 9 -0.854741 1 Na pz 6 -0.641289 1 Na s - + Vector 51 Occ=0.000000D+00 E= 9.938449D-01 Symmetry=a2 - MO Center= -5.7D-16, -1.1D-15, -2.3D-02, r^2= 2.7D+00 + MO Center= -9.3D-16, -1.7D-14, -2.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.808435 2 O px 39 -0.808435 3 O px @@ -2101,9 +2020,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.239367 1 Na d -2 70 -0.047477 5 C d -2 28 -0.031149 2 O d -2 42 -0.031149 3 O d -2 31 -0.026794 2 O d 1 45 0.026794 3 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.086976D+00 Symmetry=b2 - MO Center= 1.7D-17, 1.3D-13, 9.4D-01, r^2= 3.7D+00 + MO Center= -3.7D-16, -3.7D-15, 9.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.503060 4 C py 68 -1.833715 5 C py @@ -2111,9 +2030,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.633738 6 H s 77 0.633738 7 H s 26 -0.423501 2 O py 40 -0.423501 3 O py 27 0.417126 2 O pz 41 -0.417126 3 O pz - + Vector 53 Occ=0.000000D+00 E= 1.094388D+00 Symmetry=a1 - MO Center= -5.3D-17, -1.8D-13, 1.3D+00, r^2= 3.9D+00 + MO Center= 2.2D-15, -2.3D-14, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.271840 5 C s 55 -4.449829 4 C pz @@ -2121,9 +2040,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.579809 5 C s 48 0.988751 4 C s 6 -0.900504 1 Na s 9 -0.891815 1 Na pz 26 -0.743999 2 O py 40 0.743999 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.120015D+00 Symmetry=b1 - MO Center= -2.3D-17, 1.4D-15, -4.0D-02, r^2= 3.0D+00 + MO Center= -3.5D-15, 1.9D-14, -4.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.068503 2 O px 39 1.068503 3 O px @@ -2131,9 +2050,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.664314 3 O px 17 0.269003 1 Na d 1 7 -0.227638 1 Na px 67 0.125701 5 C px 49 0.100474 4 C px 28 -0.070369 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.180136D+00 Symmetry=a1 - MO Center= 4.1D-17, -4.7D-15, 1.1D-01, r^2= 3.6D+00 + MO Center= -3.1D-16, -3.8D-15, 1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.339375 4 C s 27 -1.302597 2 O pz @@ -2141,9 +2060,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -0.734460 1 Na s 9 -0.609297 1 Na pz 23 0.593770 2 O pz 37 0.593770 3 O pz 24 -0.529812 2 O s 38 -0.529812 3 O s - + Vector 56 Occ=0.000000D+00 E= 1.333043D+00 Symmetry=b2 - MO Center= -3.5D-17, -6.8D-15, -1.3D-01, r^2= 3.9D+00 + MO Center= -8.9D-17, -4.8D-15, -1.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.508926 2 O pz 41 -1.508926 3 O pz @@ -2151,9 +2070,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.737933 1 Na d -1 23 -0.654278 2 O pz 37 0.654278 3 O pz 68 0.534488 5 C py 24 0.455471 2 O s 38 -0.455471 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.401638D+00 Symmetry=b1 - MO Center= -7.8D-17, 1.1D-13, 9.2D-01, r^2= 1.6D+00 + MO Center= 2.8D-17, 1.1D-13, 9.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.627080 4 C d 1 73 -0.506218 5 C d 1 @@ -2161,9 +2080,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.230217 3 O d -2 17 0.160236 1 Na d 1 63 0.130024 5 C px 49 -0.106629 4 C px 7 -0.085801 1 Na px 67 -0.077913 5 C px - + Vector 58 Occ=0.000000D+00 E= 1.444409D+00 Symmetry=a2 - MO Center= -3.3D-17, -4.8D-14, 3.4D-01, r^2= 1.5D+00 + MO Center= 5.4D-17, -4.8D-14, 3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.605600 4 C d -2 28 -0.297094 2 O d -2 @@ -2171,9 +2090,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 -0.255394 3 O d 1 70 0.216840 5 C d -2 25 0.149375 2 O px 39 -0.149375 3 O px 14 0.099792 1 Na d -2 21 0.047721 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.708748D+00 Symmetry=a2 - MO Center= 6.1D-17, 4.5D-15, 1.9D+00, r^2= 9.2D-01 + MO Center= 1.2D-16, 4.4D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.969202 5 C d -2 28 0.130895 2 O d -2 @@ -2181,9 +2100,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 0.080539 3 O d 1 56 -0.071138 4 C d -2 21 -0.052243 2 O px 35 0.052243 3 O px 25 0.046608 2 O px 39 -0.046608 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.719702D+00 Symmetry=a1 - MO Center= 5.2D-17, -3.8D-14, -1.8D-01, r^2= 3.0D+00 + MO Center= 1.0D-16, -4.4D-14, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.535305 2 O s 38 2.535305 3 O s @@ -2191,9 +2110,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.170716 3 O s 9 -0.955592 1 Na pz 6 -0.948365 1 Na s 26 0.894335 2 O py 40 -0.894335 3 O py 52 -0.723318 4 C s - + Vector 61 Occ=0.000000D+00 E= 1.781199D+00 Symmetry=a1 - MO Center= 1.2D-17, 1.0D-13, 6.3D-01, r^2= 2.0D+00 + MO Center= 8.3D-18, 1.0D-13, 6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.601488 4 C s 66 -1.410789 5 C s @@ -2201,9 +2120,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 -0.645842 2 O s 38 -0.645842 3 O s 27 -0.482649 2 O pz 41 -0.482649 3 O pz 58 0.446127 4 C d 0 69 0.380715 5 C pz - + Vector 62 Occ=0.000000D+00 E= 1.829346D+00 Symmetry=b2 - MO Center= 4.3D-17, 2.3D-13, 1.5D-01, r^2= 2.0D+00 + MO Center= 6.9D-17, 2.3D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.619291 5 C py 30 0.557673 2 O d 0 @@ -2211,7 +2130,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 0.286348 2 O py 36 0.286348 3 O py 15 0.272933 1 Na d -1 8 0.263088 1 Na py 76 0.219620 6 H s 78 -0.219620 7 H s - + Vector 63 Occ=0.000000D+00 E= 1.862721D+00 Symmetry=a2 MO Center= 1.0D-15, 2.2D-12, -6.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2221,9 +2140,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.138403 1 Na d -2 25 0.091943 2 O px 39 -0.091943 3 O px 21 -0.056501 2 O px 35 0.056501 3 O px 70 -0.032703 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.881209D+00 Symmetry=b1 - MO Center= -4.8D-17, -2.2D-12, 2.1D-01, r^2= 2.4D+00 + MO Center= -6.6D-19, -2.2D-12, 2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.622798 2 O d 1 45 0.622798 3 O d 1 @@ -2231,9 +2150,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 28 0.215656 2 O d -2 42 -0.215656 3 O d -2 7 -0.151475 1 Na px 59 0.116185 4 C d 1 67 0.114196 5 C px 25 0.108221 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.895258D+00 Symmetry=b2 - MO Center= -9.5D-16, 3.9D-14, 2.1D-02, r^2= 2.5D+00 + MO Center= -9.3D-16, 7.9D-14, 2.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.173007 4 C py 24 3.119402 2 O s @@ -2241,9 +2160,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.124479 2 O s 34 1.124479 3 O s 26 0.722170 2 O py 40 0.722170 3 O py 76 -0.496521 6 H s 78 0.496521 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.936670D+00 Symmetry=a1 - MO Center= 9.5D-17, -5.4D-14, 3.5D-01, r^2= 2.3D+00 + MO Center= 9.4D-17, -8.8D-14, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.306048 4 C pz 52 -2.035655 4 C s @@ -2251,9 +2170,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.828091 5 C s 9 0.748830 1 Na pz 6 0.736189 1 Na s 26 0.577919 2 O py 40 -0.577919 3 O py 30 -0.506679 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.991521D+00 Symmetry=b2 - MO Center= 2.5D-17, -1.5D-13, 3.3D-01, r^2= 2.3D+00 + MO Center= 2.3D-17, -1.2D-13, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.537336 4 C py 24 1.630870 2 O s @@ -2261,9 +2180,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.651319 2 O pz 41 -0.651319 3 O pz 32 0.464504 2 O d 2 46 -0.464504 3 O d 2 76 -0.416122 6 H s 78 0.416122 7 H s - + Vector 68 Occ=0.000000D+00 E= 2.080795D+00 Symmetry=a1 - MO Center= 6.5D-17, -8.3D-14, 1.1D+00, r^2= 2.1D+00 + MO Center= 1.1D-16, -9.2D-14, 1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.537626 5 C s 55 -1.093976 4 C pz @@ -2271,9 +2190,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.615455 3 O s 62 -0.458284 5 C s 69 -0.453184 5 C pz 60 -0.445070 4 C d 2 75 -0.373888 6 H s 77 -0.373888 7 H s - + Vector 69 Occ=0.000000D+00 E= 2.094850D+00 Symmetry=b1 - MO Center= 4.4D-17, -2.2D-14, 8.4D-01, r^2= 2.3D+00 + MO Center= 3.6D-17, -2.2D-14, 8.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.699520 5 C d 1 53 -0.607912 4 C px @@ -2281,9 +2200,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.381188 2 O d 1 45 -0.381188 3 O d 1 25 0.326053 2 O px 39 0.326053 3 O px 67 0.278354 5 C px 49 -0.242500 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.114671D+00 Symmetry=b2 - MO Center= -2.9D-17, 1.9D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -6.9D-17, 2.0D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.113863 4 C py 24 1.587238 2 O s @@ -2291,9 +2210,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.763354 5 C d -1 75 -0.645164 6 H s 77 0.645164 7 H s 20 -0.514456 2 O s 34 0.514456 3 O s 27 0.459666 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.204870D+00 Symmetry=a1 - MO Center= 6.9D-17, -4.0D-14, 1.4D+00, r^2= 1.9D+00 + MO Center= 7.7D-17, -4.8D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.260152 4 C pz 69 0.735425 5 C pz @@ -2301,9 +2220,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 -0.567859 5 C d 0 24 0.512323 2 O s 38 0.512323 3 O s 60 0.441692 4 C d 2 75 -0.380002 6 H s 77 -0.380002 7 H s - + Vector 72 Occ=0.000000D+00 E= 2.472729D+00 Symmetry=a1 - MO Center= 3.8D-16, -3.4D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.7D-16, -5.4D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.087219 5 C s 52 -2.548344 4 C s @@ -2311,9 +2230,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.862715 5 C d 0 60 0.611977 4 C d 2 58 -0.505387 4 C d 0 48 0.447120 4 C s 51 -0.401441 4 C pz 24 -0.349049 2 O s - + Vector 73 Occ=0.000000D+00 E= 2.501382D+00 Symmetry=b1 - MO Center= -2.9D-16, -3.6D-14, 5.2D-01, r^2= 1.7D+00 + MO Center= -2.5D-16, -3.5D-14, 5.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.889728 4 C d 1 28 -0.579720 2 O d -2 @@ -2321,18 +2240,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.282882 2 O px 39 -0.282882 3 O px 53 0.194984 4 C px 49 0.180320 4 C px 17 -0.074499 1 Na d 1 7 0.068324 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.662972D+00 Symmetry=a2 - MO Center= 5.7D-17, -3.8D-16, 3.1D-01, r^2= 1.6D+00 + MO Center= 9.1D-17, -1.5D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.033262 4 C d -2 28 0.548830 2 O d -2 42 0.548830 3 O d -2 31 -0.419542 2 O d 1 45 0.419542 3 O d 1 25 0.251429 2 O px 39 -0.251429 3 O px 70 -0.113969 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.807032D+00 Symmetry=b2 - MO Center= -1.5D-17, 9.0D-14, 5.3D-01, r^2= 2.1D+00 + MO Center= -3.8D-16, 8.0D-14, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.291510 2 O s 38 -2.291510 3 O s @@ -2340,9 +2259,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.926105 3 O pz 50 0.861216 4 C py 20 -0.833994 2 O s 34 0.833994 3 O s 26 0.822658 2 O py 40 0.822658 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.942875D+00 Symmetry=a1 - MO Center= -1.5D-18, -4.5D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= -3.3D-18, -4.5D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.671500 4 C s 24 2.484404 2 O s @@ -2350,9 +2269,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.451701 2 O py 40 -1.451701 3 O py 48 -1.325012 4 C s 32 -0.719555 2 O d 2 46 -0.719555 3 O d 2 20 -0.710541 2 O s - + Vector 77 Occ=0.000000D+00 E= 2.999747D+00 Symmetry=b2 - MO Center= 5.4D-17, 2.9D-13, 4.7D-01, r^2= 2.1D+00 + MO Center= -1.2D-15, 3.0D-13, 4.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.863987 2 O s 38 -1.863987 3 O s @@ -2360,9 +2279,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 1.120213 4 C py 26 0.915029 2 O py 40 0.915029 3 O py 32 -0.613970 2 O d 2 46 0.613970 3 O d 2 68 -0.585721 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.104896D+00 Symmetry=a1 - MO Center= -3.0D-17, 4.9D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -2.9D-17, 3.6D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.211318 4 C s 58 -0.980280 4 C d 0 @@ -2370,7 +2289,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.852689 3 O s 29 -0.750172 2 O d -1 43 0.750172 3 O d -1 27 -0.626968 2 O pz 41 -0.626968 3 O pz 48 0.617442 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -2419,7 +2338,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- @@ -2427,44 +2346,32 @@ File balance: exchanges= 3 moved= 7 time= 0.0 moments of inertia (a.u.) ------------------ - 684.043116106410 0.000000000000 0.000000000000 - 0.000000000000 531.780189603025 0.000000000000 + 684.043116106409 0.000000000000 0.000000000000 + 0.000000000000 531.780189603024 0.000000000000 0.000000000000 0.000000000000 152.262926503384 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -2.250153 -2.769770 0.519617 0.000000 - + 1 0 1 0 0.000000 -0.000000 0.000000 0.000000 + 1 0 0 1 -2.250153 -2.769770 0.519617 -0.000000 + 2 2 0 0 -20.396180 -11.222899 -9.173281 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -26.429613 -53.443343 -52.265244 79.278974 - 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 0.000000 0.000000 2 0 0 2 -6.118504 -151.993672 -138.641259 284.516427 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - + Parallel integral file used 31 records with 0 large values - + General Information ------------------- SCF calculation type: DFT @@ -2482,7 +2389,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -2491,7 +2398,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2506,7 +2413,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2521,7 +2428,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2530,12 +2437,12 @@ rate(mb/s): 0.00e+00 0.00e+00 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -2554,19 +2461,19 @@ rate(mb/s): 0.00e+00 0.00e+00 5 c 0.000000 0.000000 3.873921 0.000000 0.000000 0.000245 6 h 0.000000 -1.774524 4.898210 0.000000 -0.000098 -0.001264 7 h 0.000000 1.774524 4.898210 0.000000 0.000098 -0.001264 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 1.65 | + | CPU | 0.01 | 0.56 | ---------------------------------------- - | WALL | 0.02 | 1.65 | + | WALL | 0.01 | 0.56 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -390.21203964 0.0D+00 0.00494 0.00151 0.00000 0.00000 5.8 +@ 0 -390.21203964 0.0D+00 0.00494 0.00151 0.00000 0.00000 2.5 @@ -2575,7 +2482,7 @@ rate(mb/s): 0.00e+00 0.00e+00 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.18000 -0.00448 @@ -2610,27 +2517,27 @@ rate(mb/s): 0.00e+00 0.00e+00 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 -0.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2645,18 +2552,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -2666,7 +2573,7 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- @@ -2690,7 +2597,7 @@ rate(mb/s): 0.00e+00 0.00e+00 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 106.626 angstrom**2 - molecular volume = 63.324 angstrom**3 + molecular volume = 83.683 angstrom**3 G(cav/disp) = 1.393 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -2711,7 +2618,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2729,7 +2636,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -2738,7 +2645,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2753,7 +2660,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2768,7 +2675,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2782,16 +2689,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -2799,17 +2706,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -2817,224 +2724,142 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 5.9 - Time prior to 1st pass: 5.9 + + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120111 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.209D+05 #integrals = 1.269D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 7 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640547 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1673111456 -5.62D+02 1.73D-03 2.64D-03 6.5 + d= 0,ls=0.0,diis 1 -390.1673111458 -5.62D+02 1.73D-03 2.64D-03 2.7 1.72D-03 2.57D-03 - d= 0,ls=0.0,diis 2 -390.1699868023 -2.68D-03 4.32D-04 1.03D-03 6.7 + d= 0,ls=0.0,diis 2 -390.1699868025 -2.68D-03 4.32D-04 1.03D-03 2.8 4.18D-04 9.91D-04 - d= 0,ls=0.0,diis 3 -390.1703408951 -3.54D-04 1.36D-04 2.35D-04 6.9 + d= 0,ls=0.0,diis 3 -390.1703408953 -3.54D-04 1.36D-04 2.35D-04 2.9 1.30D-04 2.28D-04 - d= 0,ls=0.0,diis 4 -390.1704145499 -7.37D-05 4.53D-05 4.43D-05 7.1 + d= 0,ls=0.0,diis 4 -390.1704145501 -7.37D-05 4.53D-05 4.43D-05 3.0 4.58D-05 4.50D-05 - d= 0,ls=0.0,diis 5 -390.1704310585 -1.65D-05 1.31D-05 1.79D-06 7.3 + d= 0,ls=0.0,diis 5 -390.1704310588 -1.65D-05 1.31D-05 1.79D-06 3.0 1.14D-05 1.45D-06 - d= 0,ls=0.0,diis 6 -390.1704319110 -8.52D-07 1.89D-06 1.07D-08 7.5 + d= 0,ls=0.0,diis 6 -390.1704319113 -8.52D-07 1.89D-06 1.07D-08 3.1 2.15D-06 1.72D-08 - Alternative 1 - -atmefc- energy = 0.299809313304 - -elcefc- energy = -0.376889669989 - -efcefc- energy = 0.038540178342 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.038540178342 - -allefc- energy = -0.077080356684 -0.077080356684 - -ecos - energy = 0.338349491647 - Alternative 2 - -atmefc- energy = 0.299809313304 - -elcefc- energy = -0.376889669989 - -allefc- energy = -0.077080356684 - -solnrg- energy = -0.038540178342 - -ecos - energy = 0.338349491647 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2089721033 -3.85D-02 1.54D-03 2.41D-03 7.8 + d= 0,ls=0.0,diis 1 -390.2089721035 -3.85D-02 1.54D-03 2.41D-03 3.2 1.54D-03 2.36D-03 - Alternative 1 - -atmefc- energy = 0.320395616887 - -elcefc- energy = -0.410679477663 - -efcefc- energy = 0.045141930388 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.045141930388 - -allefc- energy = -0.090283860776 -0.090283860776 - -ecos - energy = 0.365537547275 - Alternative 2 - -atmefc- energy = 0.320395616887 - -elcefc- energy = -0.410679477663 - -allefc- energy = -0.090283860776 - -solnrg- energy = -0.045141930388 - -ecos - energy = 0.365537547275 - d= 0,ls=0.0,diis 2 -390.2119795315 -3.01D-03 3.57D-04 7.64D-04 8.0 + d= 0,ls=0.0,diis 2 -390.2119795317 -3.01D-03 3.57D-04 7.64D-04 3.3 3.41D-04 7.39D-04 - Alternative 1 - -atmefc- energy = 0.310352325942 - -elcefc- energy = -0.399632959243 - -efcefc- energy = 0.044640316651 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.044640316651 - -allefc- energy = -0.089280633301 -0.089280633301 - -ecos - energy = 0.354992642592 - Alternative 2 - -atmefc- energy = 0.310352325942 - -elcefc- energy = -0.399632959243 - -allefc- energy = -0.089280633301 - -solnrg- energy = -0.044640316651 - -ecos - energy = 0.354992642592 - d= 0,ls=0.0,diis 3 -390.2121711181 -1.92D-04 1.40D-04 3.26D-04 8.3 + d= 0,ls=0.0,diis 3 -390.2121711183 -1.92D-04 1.40D-04 3.26D-04 3.4 1.36D-04 3.20D-04 - Alternative 1 - -atmefc- energy = 0.312355083760 - -elcefc- energy = -0.402224186688 - -efcefc- energy = 0.044934551464 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.044934551464 - -allefc- energy = -0.089869102928 -0.089869102928 - -ecos - energy = 0.357289635224 - Alternative 2 - -atmefc- energy = 0.312355083760 - -elcefc- energy = -0.402224186688 - -allefc- energy = -0.089869102928 - -solnrg- energy = -0.044934551464 - -ecos - energy = 0.357289635224 - d= 0,ls=0.0,diis 4 -390.2122801021 -1.09D-04 4.26D-05 3.61D-05 8.6 + d= 0,ls=0.0,diis 4 -390.2122801023 -1.09D-04 4.26D-05 3.61D-05 3.5 4.23D-05 3.57D-05 - Alternative 1 - -atmefc- energy = 0.312851101850 - -elcefc- energy = -0.402849132749 - -efcefc- energy = 0.044999015449 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.044999015449 - -allefc- energy = -0.089998030899 -0.089998030899 - -ecos - energy = 0.357850117300 - Alternative 2 - -atmefc- energy = 0.312851101850 - -elcefc- energy = -0.402849132749 - -allefc- energy = -0.089998030899 - -solnrg- energy = -0.044999015449 - -ecos - energy = 0.357850117300 - d= 0,ls=0.0,diis 5 -390.2122945636 -1.45D-05 9.87D-06 1.06D-06 8.8 + d= 0,ls=0.0,diis 5 -390.2122945638 -1.45D-05 9.87D-06 1.06D-06 3.6 8.59D-06 8.70D-07 - Alternative 1 - -atmefc- energy = 0.312432463910 - -elcefc- energy = -0.402450412254 - -efcefc- energy = 0.045008974172 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.045008974172 - -allefc- energy = -0.090017948344 -0.090017948344 - -ecos - energy = 0.357441438082 - Alternative 2 - -atmefc- energy = 0.312432463910 - -elcefc- energy = -0.402450412254 - -allefc- energy = -0.090017948344 - -solnrg- energy = -0.045008974172 - -ecos - energy = 0.357441438082 - d= 0,ls=0.0,diis 6 -390.2122950592 -4.96D-07 1.34D-06 1.48D-08 9.1 + d= 0,ls=0.0,diis 6 -390.2122950594 -4.96D-07 1.34D-06 1.48D-08 3.7 1.57D-06 1.64D-08 - Total DFT energy = -390.212295059170 - One electron energy = -883.704417191352 - Coulomb energy = 364.323903983589 - Exchange-Corr. energy = -43.351941205990 - Nuclear repulsion energy = 172.162717916501 + Total DFT energy = -390.212295059372 + One electron energy = -883.704417190973 + Coulomb energy = 364.323903983232 + Exchange-Corr. energy = -43.351941205975 + Nuclear repulsion energy = 172.162717916339 - COSMO energy = 0.357441438082 + COSMO energy = 0.357441438005 Numeric. integr. density = 40.999997348428 - Total iterative time = 3.2s + Total iterative time = 1.2s COSMO solvation results ----------------------- - gas phase energy = -390.170431911040 - sol phase energy = -390.212295059170 - (electrostatic) solvation energy = 0.041863148130 ( 26.27 kcal/mol) - + gas phase energy = -390.170431911253 + sol phase energy = -390.212295059372 + (electrostatic) solvation energy = 0.041863148119 ( 26.27 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.843506D+01 Symmetry=a1 - MO Center= -9.7D-24, 5.3D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -9.8D-24, 2.7D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997727 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909654D+01 Symmetry=b2 - MO Center= 1.5D-17, 2.4D-10, -1.9D-02, r^2= 1.3D+00 + MO Center= -2.0D-17, -2.7D-11, -1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703708 2 O s 33 -0.703708 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909647D+01 Symmetry=a1 - MO Center= 3.4D-21, -2.4D-10, -1.9D-02, r^2= 1.3D+00 + MO Center= -1.2D-29, 2.7D-11, -1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027838D+01 Symmetry=a1 - MO Center= -1.2D-21, -2.1D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 3.1D-20, -1.0D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995145 4 C s 48 0.036700 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019571D+01 Symmetry=a1 - MO Center= 4.2D-21, 2.3D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 5.3D-21, -3.8D-19, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994985 5 C s 62 0.035534 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.175648D+00 Symmetry=a1 - MO Center= 7.9D-18, -9.1D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= -8.8D-18, -6.8D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026520 1 Na s 1 -0.246100 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.110977D+00 Symmetry=a1 - MO Center= -8.3D-17, 1.6D-15, -1.8D+00, r^2= 4.3D-01 + MO Center= 3.3D-16, 1.2D-15, -1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.968859 1 Na pz 24 0.059887 2 O s @@ -3042,21 +2867,21 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 0.055297 3 O s 48 0.045044 4 C s 19 -0.026980 2 O s 33 -0.026980 3 O s 47 -0.025080 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.108392D+00 Symmetry=b1 - MO Center= 1.4D-16, 1.2D-17, -1.9D+00, r^2= 2.4D-01 + MO Center= -2.4D-16, -2.6D-17, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995860 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.107382D+00 Symmetry=b2 - MO Center= -9.9D-17, -7.2D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= 7.4D-18, -6.9D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993596 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.026447D+00 Symmetry=a1 - MO Center= 5.4D-17, 1.2D-14, 8.4D-02, r^2= 1.3D+00 + MO Center= -7.9D-17, 7.7D-15, 8.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.276705 2 O s 34 0.276705 3 O s @@ -3064,9 +2889,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.253455 4 C s 5 -0.226362 1 Na pz 47 -0.131975 4 C s 19 -0.128050 2 O s 33 -0.128050 3 O s 22 0.097701 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.369419D-01 Symmetry=b2 - MO Center= 1.2D-31, -1.3D-14, 1.3D-01, r^2= 1.4D+00 + MO Center= 2.1D-31, -8.5D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.338111 2 O s 38 -0.338111 3 O s @@ -3074,9 +2899,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.255338 4 C py 19 -0.151828 2 O s 33 0.151828 3 O s 22 0.076711 2 O py 36 0.076711 3 O py 4 0.062811 1 Na py - + Vector 12 Occ=1.000000D+00 E=-7.172222D-01 Symmetry=a1 - MO Center= 1.7D-16, 1.1D-15, 1.7D+00, r^2= 1.3D+00 + MO Center= -2.0D-16, 7.3D-17, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.376667 5 C s 66 0.373422 5 C s @@ -3084,9 +2909,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.122598 4 C s 75 0.120115 6 H s 77 0.120115 7 H s 24 -0.115014 2 O s 38 -0.115014 3 O s 20 -0.096089 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.130137D-01 Symmetry=a1 - MO Center= -1.3D-18, -1.8D-17, 1.2D+00, r^2= 2.7D+00 + MO Center= -8.1D-17, -2.7D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.308188 5 C pz 48 -0.270914 4 C s @@ -3094,9 +2919,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 0.222964 3 O s 20 0.144379 2 O s 34 0.144379 3 O s 22 -0.137236 2 O py 36 0.137236 3 O py 66 0.137043 5 C s - + Vector 14 Occ=1.000000D+00 E=-4.473919D-01 Symmetry=b2 - MO Center= -6.2D-16, 8.5D-15, 1.4D+00, r^2= 2.7D+00 + MO Center= -9.6D-17, 2.5D-14, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.374155 5 C py 50 0.217447 4 C py @@ -3104,9 +2929,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 68 0.170688 5 C py 23 -0.167753 2 O pz 37 0.167753 3 O pz 24 0.163341 2 O s 38 -0.163341 3 O s 22 -0.122813 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.378969D-01 Symmetry=a1 - MO Center= 5.9D-16, -5.8D-15, 5.3D-01, r^2= 2.4D+00 + MO Center= 4.7D-16, -2.0D-14, 5.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.343682 4 C pz 22 -0.301486 2 O py @@ -3114,18 +2939,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.202684 2 O s 38 0.202684 3 O s 26 -0.175530 2 O py 40 0.175530 3 O py 69 -0.126951 5 C pz 20 0.112336 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.090600D-01 Symmetry=b1 - MO Center= -7.9D-16, -2.6D-17, 4.0D-01, r^2= 1.7D+00 + MO Center= -5.4D-16, 2.3D-15, 4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.365908 4 C px 21 0.303847 2 O px 35 0.303847 3 O px 25 0.187323 2 O px 39 0.187323 3 O px 53 0.186216 4 C px 63 0.170771 5 C px 67 0.103372 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.906787D-01 Symmetry=b2 - MO Center= 1.4D-30, -3.3D-15, 8.1D-01, r^2= 3.1D+00 + MO Center= -8.3D-31, 1.0D-15, 8.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.296273 4 C py 64 -0.273169 5 C py @@ -3133,9 +2958,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.192432 2 O pz 37 0.192432 3 O pz 75 0.156967 6 H s 77 -0.156967 7 H s 26 -0.151176 2 O py 40 -0.151176 3 O py - + Vector 18 Occ=1.000000D+00 E=-2.675185D-01 Symmetry=a1 - MO Center= -5.1D-17, 2.0D-14, 2.1D-01, r^2= 2.3D+00 + MO Center= -4.9D-17, 6.6D-15, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.404807 2 O pz 37 0.404807 3 O pz @@ -3143,17 +2968,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.241112 5 C pz 66 -0.236623 5 C s 6 -0.185085 1 Na s 51 -0.131178 4 C pz 69 0.114794 5 C pz 76 0.099834 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.660275D-01 Symmetry=a2 - MO Center= 8.2D-16, 7.7D-15, -9.0D-03, r^2= 1.8D+00 + MO Center= 1.9D-15, -2.1D-15, -9.0D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456531 2 O px 35 -0.456531 3 O px 25 0.356040 2 O px 39 -0.356040 3 O px 56 -0.040938 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.463592D-01 Symmetry=b2 - MO Center= -2.8D-16, -2.2D-14, 7.8D-02, r^2= 2.1D+00 + MO Center= -1.9D-15, -1.1D-14, 7.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335695 2 O pz 37 0.335695 3 O pz @@ -3161,9 +2986,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.260546 2 O py 40 0.260546 3 O py 27 -0.227396 2 O pz 41 0.227396 3 O pz 54 0.150055 4 C py 64 -0.075660 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.329864D-01 Symmetry=b1 - MO Center= -1.8D-16, -8.7D-15, 1.6D+00, r^2= 1.9D+00 + MO Center= -6.4D-17, -1.3D-15, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.550489 5 C px 67 0.468558 5 C px @@ -3171,9 +2996,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.154532 2 O px 39 -0.154532 3 O px 7 -0.048385 1 Na px 49 0.033599 4 C px 59 -0.031879 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-3.218809D-03 Symmetry=a1 - MO Center= -5.5D-17, -6.8D-17, -2.2D+00, r^2= 9.2D+00 + MO Center= -1.4D-14, 7.5D-15, -2.2D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.164914 1 Na s 66 -0.204430 5 C s @@ -3181,17 +3006,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.134006 3 O s 6 -0.117476 1 Na s 9 -0.111476 1 Na pz 23 0.064669 2 O pz 37 0.064669 3 O pz 20 -0.061146 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.853770D-02 Symmetry=b1 - MO Center= 7.8D-15, 5.6D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= -8.1D-16, 7.1D-17, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.022552 1 Na px 49 -0.159869 4 C px 53 -0.160051 4 C px 3 -0.058070 1 Na px 67 0.054185 5 C px 7 -0.030977 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.937830D-02 Symmetry=b2 - MO Center= 1.1D-16, -3.0D-15, -2.0D+00, r^2= 1.5D+01 + MO Center= -2.5D-16, -5.0D-16, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.094814 1 Na py 24 0.113009 2 O s @@ -3199,9 +3024,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 0.053312 4 C py 26 -0.052993 2 O py 40 -0.052993 3 O py 22 -0.050189 2 O py 36 -0.050189 3 O py 20 0.049320 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.448833D-02 Symmetry=a1 - MO Center= -6.6D-15, 9.9D-16, -1.5D+00, r^2= 1.6D+01 + MO Center= 1.1D-14, -8.8D-15, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.227563 1 Na pz 10 0.469035 1 Na s @@ -3209,9 +3034,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.245626 5 C s 24 -0.171435 2 O s 38 -0.171435 3 O s 55 -0.143385 4 C pz 69 -0.101166 5 C pz 76 0.089926 6 H s - + Vector 26 Occ=0.000000D+00 E= 8.030949D-02 Symmetry=b1 - MO Center= -1.0D-15, 8.5D-16, 5.1D-01, r^2= 2.7D+00 + MO Center= 1.0D-14, 6.8D-16, 5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.635472 4 C px 49 0.574000 4 C px @@ -3219,9 +3044,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.339125 3 O px 21 -0.298136 2 O px 35 -0.298136 3 O px 11 0.263551 1 Na px 63 -0.231889 5 C px 7 -0.159152 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.347879D-01 Symmetry=a1 - MO Center= -1.2D-16, 5.9D-15, -3.0D+00, r^2= 9.2D+00 + MO Center= 5.4D-15, 1.2D-14, -3.0D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.937568 1 Na s 10 -1.672735 1 Na s @@ -3229,9 +3054,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.148790 5 C s 52 0.089506 4 C s 5 0.088108 1 Na pz 76 -0.081445 6 H s 78 -0.081445 7 H s 55 -0.078330 4 C pz - + Vector 28 Occ=0.000000D+00 E= 1.505892D-01 Symmetry=a1 - MO Center= -6.0D-17, 3.5D-14, 2.3D+00, r^2= 4.7D+00 + MO Center= -8.4D-16, 5.4D-16, 2.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.789172 5 C s 76 -1.409074 6 H s @@ -3239,9 +3064,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.361579 1 Na s 13 0.256570 1 Na pz 65 0.247446 5 C pz 6 -0.177675 1 Na s 62 0.174327 5 C s 61 -0.119759 5 C s - + Vector 29 Occ=0.000000D+00 E= 1.679606D-01 Symmetry=b2 - MO Center= -1.3D-18, -3.1D-14, 1.1D+00, r^2= 8.8D+00 + MO Center= 3.2D-16, 3.7D-15, 1.1D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.315602 6 H s 78 -1.315602 7 H s @@ -3249,9 +3074,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.446252 1 Na py 64 0.342462 5 C py 54 -0.180499 4 C py 4 -0.126325 1 Na py 50 0.109634 4 C py 24 0.068804 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.784656D-01 Symmetry=b1 - MO Center= -3.6D-16, 2.4D-17, -1.9D+00, r^2= 7.7D+00 + MO Center= -4.3D-15, 6.8D-16, -1.9D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.386802 1 Na px 11 -0.857069 1 Na px @@ -3259,9 +3084,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.103668 3 O px 21 -0.096270 2 O px 35 -0.096270 3 O px 53 0.048762 4 C px 63 0.043176 5 C px - + Vector 31 Occ=0.000000D+00 E= 2.028805D-01 Symmetry=b2 - MO Center= -1.2D-15, -5.9D-15, -6.2D-01, r^2= 1.1D+01 + MO Center= -9.2D-16, -8.6D-15, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.215852 1 Na py 76 -0.980706 6 H s @@ -3269,9 +3094,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.717441 1 Na py 64 -0.261597 5 C py 24 0.179377 2 O s 38 -0.179377 3 O s 4 -0.178314 1 Na py 54 0.145568 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.341594D-01 Symmetry=a1 - MO Center= -4.1D-17, -1.8D-15, -6.4D-01, r^2= 8.2D+00 + MO Center= 3.2D-16, -2.5D-15, -6.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.507397 1 Na pz 52 1.439757 4 C s @@ -3279,9 +3104,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 1.032632 1 Na s 55 1.025452 4 C pz 13 -0.720308 1 Na pz 10 -0.576864 1 Na s 24 -0.391614 2 O s 38 -0.391614 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.824724D-01 Symmetry=a1 - MO Center= -1.6D-17, -1.5D-15, 7.6D-01, r^2= 5.8D+00 + MO Center= -2.9D-15, -8.0D-16, 7.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.790086 4 C s 69 1.864738 5 C pz @@ -3289,9 +3114,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.794819 1 Na pz 6 -0.541312 1 Na s 76 -0.373767 6 H s 78 -0.373767 7 H s 13 0.361724 1 Na pz 27 -0.362177 2 O pz - + Vector 34 Occ=0.000000D+00 E= 3.717976D-01 Symmetry=a1 - MO Center= -5.0D-17, -4.9D-14, -4.7D-02, r^2= 3.5D+00 + MO Center= -3.9D-15, -9.3D-14, -4.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.907290 4 C pz 52 -1.477698 4 C s @@ -3299,9 +3124,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.999309 5 C s 69 0.971075 5 C pz 26 0.768367 2 O py 40 -0.768367 3 O py 51 0.434793 4 C pz 9 0.359702 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.855252D-01 Symmetry=b2 - MO Center= 1.1D-16, 6.3D-14, 6.7D-01, r^2= 4.5D+00 + MO Center= -6.9D-17, 1.1D-13, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.624457 4 C py 24 1.581733 2 O s @@ -3309,17 +3134,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.780766 6 H s 78 0.780766 7 H s 26 0.503329 2 O py 40 0.503329 3 O py 27 0.469634 2 O pz 41 -0.469634 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.157370D-01 Symmetry=a2 - MO Center= 9.0D-16, 1.4D-15, -1.9D+00, r^2= 2.8D+00 + MO Center= 6.3D-16, 8.0D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.000658 1 Na d -2 21 0.103489 2 O px 35 -0.103489 3 O px 25 0.035730 2 O px 39 -0.035730 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.226590D-01 Symmetry=b1 - MO Center= 6.2D-16, 4.1D-15, -1.7D+00, r^2= 3.1D+00 + MO Center= -2.5D-15, 4.2D-15, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.973600 1 Na d 1 53 -0.236224 4 C px @@ -3327,9 +3152,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.139349 3 O px 25 0.118499 2 O px 39 0.118499 3 O px 67 0.065258 5 C px 63 -0.036447 5 C px 31 -0.028519 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.234535D-01 Symmetry=a1 - MO Center= -1.3D-16, -1.2D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= -1.3D-17, -1.4D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.931132 1 Na d 2 55 0.751038 4 C pz @@ -3337,9 +3162,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.331928 2 O s 38 0.331928 3 O s 16 0.266148 1 Na d 0 51 0.239527 4 C pz 26 0.228693 2 O py 40 -0.228693 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.382370D-01 Symmetry=b1 - MO Center= 5.8D-17, 2.8D-17, 1.9D+00, r^2= 2.5D+00 + MO Center= -3.1D-15, -4.1D-18, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.018373 5 C px 63 0.982751 5 C px @@ -3347,9 +3172,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 11 0.154276 1 Na px 17 -0.094167 1 Na d 1 7 -0.058535 1 Na px 21 0.047139 2 O px 35 0.047139 3 O px 73 0.027693 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.557039D-01 Symmetry=b2 - MO Center= 1.4D-16, -5.2D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= 2.5D-16, -5.6D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.252043 1 Na d -1 54 -0.928637 4 C py @@ -3357,9 +3182,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.452140 3 O pz 23 -0.241661 2 O pz 37 0.241661 3 O pz 76 0.205180 6 H s 78 -0.205180 7 H s 68 0.155897 5 C py - + Vector 41 Occ=0.000000D+00 E= 5.751259D-01 Symmetry=a1 - MO Center= -7.4D-17, 5.3D-14, 7.5D-01, r^2= 6.2D+00 + MO Center= -1.0D-15, 5.5D-14, 7.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.520874 5 C pz 55 0.997106 4 C pz @@ -3367,9 +3192,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 16 0.841534 1 Na d 0 52 0.780221 4 C s 65 -0.662230 5 C pz 66 -0.488497 5 C s 48 -0.351891 4 C s 18 -0.321597 1 Na d 2 - + Vector 42 Occ=0.000000D+00 E= 5.902276D-01 Symmetry=a1 - MO Center= -2.5D-16, 1.3D-14, -3.5D-02, r^2= 4.7D+00 + MO Center= 4.8D-15, 1.5D-14, -3.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.874555 1 Na d 0 9 0.766424 1 Na pz @@ -3377,9 +3202,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 0.608848 1 Na s 51 0.585299 4 C pz 65 0.546218 5 C pz 48 -0.296115 4 C s 27 0.289229 2 O pz 41 0.289229 3 O pz - + Vector 43 Occ=0.000000D+00 E= 6.407026D-01 Symmetry=b2 - MO Center= -2.3D-16, 1.4D-14, 6.1D-01, r^2= 1.7D+00 + MO Center= -2.8D-17, -9.2D-15, 6.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.238444 4 C py 50 -1.046980 4 C py @@ -3387,9 +3212,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 -0.248831 2 O py 36 -0.248831 3 O py 68 0.235209 5 C py 76 0.207918 6 H s 78 -0.207918 7 H s 57 -0.129806 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.677145D-01 Symmetry=b1 - MO Center= -3.4D-16, -7.8D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= 1.5D-14, -5.4D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.677624 4 C px 49 -0.917847 4 C px @@ -3397,9 +3222,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 63 0.374990 5 C px 7 -0.205324 1 Na px 25 -0.201233 2 O px 39 -0.201233 3 O px 28 -0.051963 2 O d -2 42 0.051963 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.884226D-01 Symmetry=a1 - MO Center= 1.1D-16, -2.4D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= -1.1D-14, -9.9D-15, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.300716 4 C s 66 1.057732 5 C s @@ -3407,9 +3232,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.433600 6 H s 77 -0.433600 7 H s 16 -0.328520 1 Na d 0 65 0.313977 5 C pz 10 -0.252031 1 Na s 13 -0.234580 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.323806D-01 Symmetry=b2 - MO Center= -4.2D-18, 5.1D-15, 2.1D+00, r^2= 2.9D+00 + MO Center= -7.0D-16, 3.8D-14, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.599360 5 C py 54 -2.505283 4 C py @@ -3417,9 +3242,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.161160 5 C py 24 -1.086903 2 O s 38 1.086903 3 O s 27 -0.397441 2 O pz 41 0.397441 3 O pz 26 -0.309101 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.117838D-01 Symmetry=a1 - MO Center= 1.8D-16, 5.5D-14, 1.1D+00, r^2= 4.7D+00 + MO Center= 1.4D-16, 3.3D-14, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.077580 4 C s 55 -1.685838 4 C pz @@ -3427,9 +3252,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 -1.124949 4 C s 6 -1.116623 1 Na s 76 -0.949493 6 H s 78 -0.949493 7 H s 24 -0.796202 2 O s 38 -0.796202 3 O s - + Vector 48 Occ=0.000000D+00 E= 9.221637D-01 Symmetry=a1 - MO Center= 1.9D-17, -2.7D-13, 5.2D-01, r^2= 5.3D+00 + MO Center= -3.9D-17, -3.6D-13, 5.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.882378 4 C pz 69 1.623068 5 C pz @@ -3437,9 +3262,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -1.402183 5 C s 16 0.873338 1 Na d 0 76 -0.724239 6 H s 78 -0.724239 7 H s 51 -0.715317 4 C pz 62 -0.531944 5 C s - + Vector 49 Occ=0.000000D+00 E= 9.483072D-01 Symmetry=b2 - MO Center= 2.3D-15, 6.3D-13, 6.3D-01, r^2= 5.0D+00 + MO Center= 7.8D-16, 1.1D-12, 6.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.857044 4 C py 26 0.945590 2 O py @@ -3447,9 +3272,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.809455 2 O s 38 -0.809455 3 O s 75 -0.519411 6 H s 77 0.519411 7 H s 27 0.508970 2 O pz 41 -0.508970 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.610945D-01 Symmetry=a1 - MO Center= 3.5D-17, -3.6D-13, 4.3D-01, r^2= 4.3D+00 + MO Center= -4.4D-15, -7.8D-13, 4.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.727296 4 C s 66 -1.943942 5 C s @@ -3457,9 +3282,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 40 1.195026 3 O py 62 1.090834 5 C s 24 -0.996066 2 O s 38 -0.996066 3 O s 9 -0.702369 1 Na pz 76 0.558942 6 H s - + Vector 51 Occ=0.000000D+00 E= 9.862512D-01 Symmetry=a2 - MO Center= -2.1D-15, -1.1D-15, -2.4D-02, r^2= 2.7D+00 + MO Center= 2.4D-17, -1.4D-14, -2.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.810768 2 O px 39 -0.810768 3 O px @@ -3467,9 +3292,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.240252 1 Na d -2 70 -0.052536 5 C d -2 28 -0.031233 2 O d -2 42 -0.031233 3 O d -2 31 -0.026541 2 O d 1 45 0.026541 3 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.081018D+00 Symmetry=a1 - MO Center= -7.4D-18, -4.5D-14, 1.1D+00, r^2= 4.1D+00 + MO Center= -1.5D-15, 8.4D-13, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.152237 5 C s 55 -4.679222 4 C pz @@ -3477,9 +3302,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.456350 5 C s 48 1.000954 4 C s 9 -0.956218 1 Na pz 6 -0.947987 1 Na s 26 -0.830216 2 O py 40 0.830216 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.082527D+00 Symmetry=b2 - MO Center= 2.9D-18, 2.9D-15, 9.3D-01, r^2= 3.7D+00 + MO Center= -1.7D-16, -8.5D-13, 9.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.447985 4 C py 68 -1.783598 5 C py @@ -3487,9 +3312,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.628866 6 H s 77 0.628866 7 H s 26 -0.441808 2 O py 40 -0.441808 3 O py 22 0.396688 2 O py 36 0.396688 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.112424D+00 Symmetry=b1 - MO Center= -6.5D-17, 1.4D-15, -3.8D-02, r^2= 3.1D+00 + MO Center= 2.1D-15, 1.6D-14, -3.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.070118 2 O px 39 1.070118 3 O px @@ -3497,9 +3322,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.661907 3 O px 17 0.273925 1 Na d 1 7 -0.228636 1 Na px 67 0.130122 5 C px 49 0.100045 4 C px 28 -0.067494 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.175987D+00 Symmetry=a1 - MO Center= 1.7D-17, -5.0D-15, 1.1D-01, r^2= 3.5D+00 + MO Center= 1.9D-16, -3.4D-14, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.344287 4 C s 27 -1.301315 2 O pz @@ -3507,9 +3332,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -0.742915 1 Na s 9 -0.621945 1 Na pz 23 0.592405 2 O pz 37 0.592405 3 O pz 24 -0.550861 2 O s 38 -0.550861 3 O s - + Vector 56 Occ=0.000000D+00 E= 1.330998D+00 Symmetry=b2 - MO Center= -1.7D-17, 1.4D-15, -1.4D-01, r^2= 3.9D+00 + MO Center= -1.3D-17, 3.3D-14, -1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.510024 2 O pz 41 -1.510024 3 O pz @@ -3517,9 +3342,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.737867 1 Na d -1 23 -0.654218 2 O pz 37 0.654218 3 O pz 68 0.504164 5 C py 24 0.463980 2 O s 38 -0.463980 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.378161D+00 Symmetry=b1 - MO Center= 3.2D-17, 7.6D-14, 9.7D-01, r^2= 1.6D+00 + MO Center= 5.8D-17, 7.5D-14, 9.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.606543 4 C d 1 73 -0.541428 5 C d 1 @@ -3527,9 +3352,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.221130 3 O d -2 17 0.153123 1 Na d 1 63 0.120316 5 C px 49 -0.106942 4 C px 25 -0.094196 2 O px 39 -0.094196 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.440587D+00 Symmetry=a2 - MO Center= 9.3D-17, -1.7D-14, 4.0D-01, r^2= 1.6D+00 + MO Center= 1.8D-16, -1.7D-14, 4.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.595224 4 C d -2 28 -0.289800 2 O d -2 @@ -3537,9 +3362,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 0.252156 2 O d 1 45 -0.252156 3 O d 1 25 0.150363 2 O px 39 -0.150363 3 O px 14 0.099128 1 Na d -2 21 0.043813 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.650867D+00 Symmetry=a2 - MO Center= 4.2D-17, 5.9D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= -7.8D-17, 6.5D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.954044 5 C d -2 28 0.141561 2 O d -2 @@ -3547,9 +3372,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.100900 2 O d 1 45 0.100900 3 O d 1 21 -0.057880 2 O px 35 0.057880 3 O px 25 0.039197 2 O px 39 -0.039197 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.712540D+00 Symmetry=a1 - MO Center= 1.1D-16, -3.5D-14, -1.1D-01, r^2= 3.1D+00 + MO Center= 1.1D-16, -2.7D-14, -1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.396204 2 O s 38 2.396204 3 O s @@ -3557,9 +3382,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.102237 3 O s 9 -0.974386 1 Na pz 6 -0.959302 1 Na s 26 0.842316 2 O py 40 -0.842316 3 O py 66 -0.752859 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.768007D+00 Symmetry=a1 - MO Center= -3.7D-17, 8.5D-14, 6.2D-01, r^2= 2.0D+00 + MO Center= -4.5D-17, 7.5D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.638460 4 C s 66 -1.146356 5 C s @@ -3567,9 +3392,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.779390 4 C pz 48 -0.610158 4 C s 20 0.506705 2 O s 34 0.506705 3 O s 27 -0.424217 2 O pz 41 -0.424217 3 O pz - + Vector 62 Occ=0.000000D+00 E= 1.829778D+00 Symmetry=b2 - MO Center= 5.9D-17, 2.4D-13, 1.3D-01, r^2= 2.0D+00 + MO Center= 1.9D-17, 2.5D-13, 1.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.603361 5 C py 30 0.562028 2 O d 0 @@ -3577,9 +3402,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 0.283065 1 Na d -1 22 0.280182 2 O py 36 0.280182 3 O py 8 0.270212 1 Na py 50 0.215153 4 C py 75 0.212977 6 H s - + Vector 63 Occ=0.000000D+00 E= 1.857939D+00 Symmetry=a2 - MO Center= 8.3D-16, 5.0D-12, -6.3D-02, r^2= 1.9D+00 + MO Center= 8.1D-16, 4.9D-12, -6.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.550960 2 O d 1 45 -0.550960 3 O d 1 @@ -3587,9 +3412,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.136754 1 Na d -2 25 0.092078 2 O px 39 -0.092078 3 O px 21 -0.056948 2 O px 35 0.056948 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.866222D+00 Symmetry=b1 - MO Center= -1.5D-17, -5.0D-12, 2.7D-01, r^2= 2.4D+00 + MO Center= -1.1D-18, -4.9D-12, 2.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.595243 2 O d 1 45 0.595243 3 O d 1 @@ -3597,9 +3422,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.242071 3 O d -2 17 0.221531 1 Na d 1 59 0.158123 4 C d 1 7 -0.149649 1 Na px 67 0.134328 5 C px 25 0.127521 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.895651D+00 Symmetry=b2 - MO Center= -8.5D-16, 3.6D-14, 3.5D-02, r^2= 2.5D+00 + MO Center= -8.3D-16, 9.0D-14, 3.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.236535 4 C py 24 3.157000 2 O s @@ -3607,9 +3432,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.131469 2 O s 34 1.131469 3 O s 26 0.729079 2 O py 40 0.729079 3 O py 76 -0.505503 6 H s 78 0.505503 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.932814D+00 Symmetry=a1 - MO Center= 9.8D-17, -1.2D-13, 3.8D-01, r^2= 2.3D+00 + MO Center= 1.1D-16, -1.4D-13, 3.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.348370 4 C pz 52 -2.020793 4 C s @@ -3617,9 +3442,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.904713 5 C s 9 0.747792 1 Na pz 6 0.732169 1 Na s 26 0.585304 2 O py 40 -0.585304 3 O py 30 -0.497000 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.989183D+00 Symmetry=b2 - MO Center= 1.8D-17, -1.4D-14, 3.4D-01, r^2= 2.3D+00 + MO Center= 2.4D-18, -4.8D-14, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.462491 4 C py 24 1.569975 2 O s @@ -3627,9 +3452,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.641295 2 O pz 41 -0.641295 3 O pz 32 0.461923 2 O d 2 46 -0.461923 3 O d 2 71 0.424322 5 C d -1 57 -0.418769 4 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.038612D+00 Symmetry=a1 - MO Center= 8.2D-17, -1.5D-13, 1.3D+00, r^2= 2.3D+00 + MO Center= 6.1D-17, -1.5D-13, 1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.719906 5 C s 55 -1.137584 4 C pz @@ -3637,9 +3462,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.620396 3 O s 69 -0.509356 5 C pz 62 -0.443296 5 C s 75 -0.439024 6 H s 77 -0.439024 7 H s 60 -0.330931 4 C d 2 - + Vector 69 Occ=0.000000D+00 E= 2.069955D+00 Symmetry=b1 - MO Center= 3.1D-17, -2.6D-14, 7.8D-01, r^2= 2.3D+00 + MO Center= 1.5D-17, -2.8D-14, 7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.671275 5 C d 1 53 -0.596314 4 C px @@ -3647,9 +3472,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 28 0.393775 2 O d -2 42 -0.393775 3 O d -2 25 0.311589 2 O px 39 0.311589 3 O px 67 0.273289 5 C px 49 -0.237541 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.110098D+00 Symmetry=b2 - MO Center= -4.8D-17, 2.1D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -2.4D-17, 2.3D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.120537 4 C py 24 1.591779 2 O s @@ -3657,9 +3482,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.762657 5 C d -1 75 -0.645397 6 H s 77 0.645397 7 H s 20 -0.511308 2 O s 34 0.511308 3 O s 27 0.465235 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.193685D+00 Symmetry=a1 - MO Center= 6.3D-17, -4.3D-14, 1.2D+00, r^2= 2.0D+00 + MO Center= 6.2D-17, -5.1D-14, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.379115 4 C pz 66 -0.768878 5 C s @@ -3667,9 +3492,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 74 -0.585448 5 C d 2 24 0.574083 2 O s 38 0.574083 3 O s 60 0.506586 4 C d 2 48 0.380136 4 C s 52 -0.380416 4 C s - + Vector 72 Occ=0.000000D+00 E= 2.453857D+00 Symmetry=a1 - MO Center= 3.0D-16, -5.3D-15, 1.1D+00, r^2= 1.8D+00 + MO Center= 3.0D-16, -4.2D-15, 1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.989885 5 C s 52 -2.569729 4 C s @@ -3677,9 +3502,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.849980 5 C d 0 60 0.633549 4 C d 2 58 -0.528568 4 C d 0 48 0.469283 4 C s 51 -0.402005 4 C pz 65 -0.352406 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.492316D+00 Symmetry=b1 - MO Center= -1.8D-16, -3.4D-14, 4.7D-01, r^2= 1.7D+00 + MO Center= -1.9D-16, -3.5D-14, 4.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.889439 4 C d 1 28 -0.596223 2 O d -2 @@ -3687,18 +3512,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.296509 2 O px 39 -0.296509 3 O px 53 0.219297 4 C px 49 0.193270 4 C px 17 -0.075441 1 Na d 1 7 0.068540 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.663551D+00 Symmetry=a2 - MO Center= 4.7D-17, -4.2D-15, 3.1D-01, r^2= 1.6D+00 + MO Center= -3.8D-17, -3.1D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.037803 4 C d -2 28 0.548551 2 O d -2 42 0.548551 3 O d -2 31 -0.421154 2 O d 1 45 0.421154 3 O d 1 25 0.252937 2 O px 39 -0.252937 3 O px 70 -0.107579 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.808363D+00 Symmetry=b2 - MO Center= -1.7D-17, 8.4D-14, 5.3D-01, r^2= 2.1D+00 + MO Center= 1.1D-16, 1.2D-13, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.285925 2 O s 38 -2.285925 3 O s @@ -3706,9 +3531,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.925551 3 O pz 50 0.856653 4 C py 20 -0.833802 2 O s 34 0.833802 3 O s 26 0.818058 2 O py 40 0.818058 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.942848D+00 Symmetry=a1 - MO Center= -1.4D-18, -3.3D-13, 1.6D-01, r^2= 2.2D+00 + MO Center= -5.3D-18, -4.6D-13, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.677628 4 C s 24 2.498104 2 O s @@ -3716,9 +3541,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.455915 2 O py 40 -1.455915 3 O py 48 -1.343411 4 C s 32 -0.720356 2 O d 2 46 -0.720356 3 O d 2 20 -0.709267 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.000013D+00 Symmetry=b2 - MO Center= 5.5D-17, 1.6D-13, 4.6D-01, r^2= 2.1D+00 + MO Center= 8.4D-17, 2.8D-13, 4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.886487 2 O s 38 -1.886487 3 O s @@ -3726,9 +3551,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 1.134453 4 C py 26 0.922767 2 O py 40 0.922767 3 O py 32 -0.616447 2 O d 2 46 0.616447 3 O d 2 68 -0.584086 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.107334D+00 Symmetry=a1 - MO Center= -3.0D-17, 5.8D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 3.9D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.206235 4 C s 58 -0.982862 4 C d 0 @@ -3736,70 +3561,70 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.839139 3 O s 29 -0.751010 2 O d -1 43 0.751010 3 O d -1 27 -0.629734 2 O pz 41 -0.629734 3 O pz 48 0.624072 4 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.843506D+01 Symmetry=a1 - MO Center= -9.7D-24, -6.1D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -9.7D-24, 2.5D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997727 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909444D+01 Symmetry=b2 - MO Center= 2.0D-17, -5.2D-11, -1.9D-02, r^2= 1.3D+00 + MO Center= 8.6D-18, 6.5D-11, -1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703722 2 O s 33 -0.703722 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909437D+01 Symmetry=a1 - MO Center= -1.5D-29, 5.2D-11, -1.9D-02, r^2= 1.3D+00 + MO Center= 4.3D-29, -6.5D-11, -1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027947D+01 Symmetry=a1 - MO Center= 7.2D-20, -2.1D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 1.7D-20, -2.3D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995131 4 C s 48 0.036810 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018296D+01 Symmetry=a1 - MO Center= 4.8D-21, -1.3D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 5.4D-21, -6.1D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995206 5 C s 62 0.033897 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.175644D+00 Symmetry=a1 - MO Center= -8.6D-18, -1.4D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= 3.1D-17, -2.6D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026521 1 Na s 1 -0.246099 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.110833D+00 Symmetry=a1 - MO Center= 1.5D-16, -3.0D-16, -1.8D+00, r^2= 4.2D-01 + MO Center= -9.0D-16, 1.2D-15, -1.8D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.970686 1 Na pz 24 0.057412 2 O s 38 0.057412 3 O s 20 0.052638 2 O s 34 0.052638 3 O s 48 0.043516 4 C s 19 -0.025818 2 O s 33 -0.025818 3 O s - + Vector 8 Occ=1.000000D+00 E=-1.108349D+00 Symmetry=b1 - MO Center= -1.5D-16, 2.9D-17, -1.9D+00, r^2= 2.4D-01 + MO Center= 6.0D-16, -6.2D-18, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995858 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.107377D+00 Symmetry=b2 - MO Center= 7.4D-18, 1.4D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= -7.1D-17, -3.9D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993686 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.022941D+00 Symmetry=a1 - MO Center= 2.9D-18, 2.4D-15, 8.7D-02, r^2= 1.3D+00 + MO Center= 7.5D-17, 5.0D-15, 8.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.275398 2 O s 34 0.275398 3 O s @@ -3807,9 +3632,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.256675 4 C s 5 -0.218561 1 Na pz 47 -0.133155 4 C s 19 -0.127845 2 O s 33 -0.127845 3 O s 22 0.098598 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.322954D-01 Symmetry=b2 - MO Center= 2.1D-16, -2.0D-15, 1.3D-01, r^2= 1.4D+00 + MO Center= 1.9D-16, -6.0D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.336684 2 O s 38 -0.336684 3 O s @@ -3817,9 +3642,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.258154 4 C py 19 -0.151376 2 O s 33 0.151376 3 O s 22 0.077221 2 O py 36 0.077221 3 O py 4 0.061333 1 Na py - + Vector 12 Occ=1.000000D+00 E=-6.846976D-01 Symmetry=a1 - MO Center= 5.5D-17, 6.4D-16, 1.7D+00, r^2= 1.4D+00 + MO Center= -8.6D-17, 5.4D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.355967 5 C s 66 0.308902 5 C s @@ -3827,9 +3652,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.142218 4 C s 75 0.125838 6 H s 77 0.125838 7 H s 24 -0.119884 2 O s 38 -0.119884 3 O s 52 0.109708 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.049436D-01 Symmetry=a1 - MO Center= -1.4D-17, 8.4D-16, 1.2D+00, r^2= 2.8D+00 + MO Center= -9.4D-17, 5.4D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.287281 5 C pz 48 0.271167 4 C s @@ -3837,9 +3662,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.228558 3 O s 22 0.148074 2 O py 36 -0.148074 3 O py 20 -0.145583 2 O s 34 -0.145583 3 O s 75 -0.141951 6 H s - + Vector 14 Occ=1.000000D+00 E=-4.406741D-01 Symmetry=b2 - MO Center= 4.2D-31, -3.4D-15, 1.3D+00, r^2= 2.8D+00 + MO Center= -8.3D-17, -1.1D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.347069 5 C py 50 0.233710 4 C py @@ -3847,9 +3672,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.179108 6 H s 77 0.179108 7 H s 24 0.176154 2 O s 38 -0.176154 3 O s 68 0.145778 5 C py 22 -0.135386 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.339418D-01 Symmetry=a1 - MO Center= -2.6D-16, 5.8D-15, 5.9D-01, r^2= 2.5D+00 + MO Center= 2.3D-18, 9.6D-15, 5.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.350275 4 C pz 22 -0.295343 2 O py @@ -3857,9 +3682,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.196734 2 O s 38 0.196734 3 O s 26 -0.173027 2 O py 40 0.173027 3 O py 69 -0.126530 5 C pz 20 0.107514 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.949994D-01 Symmetry=b1 - MO Center= 3.5D-17, 3.6D-15, 2.9D-01, r^2= 1.6D+00 + MO Center= 7.4D-17, 4.1D-15, 2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382571 4 C px 21 0.310697 2 O px @@ -3867,9 +3692,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 0.194339 2 O px 39 0.194339 3 O px 63 0.088654 5 C px 67 0.049272 5 C px 7 0.025869 1 Na px 3 -0.025660 1 Na px - + Vector 17 Occ=1.000000D+00 E=-3.868095D-01 Symmetry=b2 - MO Center= -2.5D-17, -1.5D-15, 9.5D-01, r^2= 3.2D+00 + MO Center= 6.1D-16, -3.2D-15, 9.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.284121 4 C py 64 -0.283516 5 C py @@ -3877,9 +3702,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.181115 2 O pz 37 0.181115 3 O pz 75 0.173164 6 H s 77 -0.173164 7 H s 76 0.170852 6 H s 78 -0.170852 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.620220D-01 Symmetry=a1 - MO Center= -2.1D-16, 2.3D-14, 2.1D-01, r^2= 2.3D+00 + MO Center= -4.5D-17, 3.4D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.404373 2 O pz 37 0.404373 3 O pz @@ -3887,17 +3712,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.237315 5 C pz 66 -0.225671 5 C s 6 -0.190189 1 Na s 51 -0.148609 4 C pz 69 0.106455 5 C pz 76 0.097130 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.504712D-01 Symmetry=a2 - MO Center= -4.1D-16, -4.3D-15, -8.6D-03, r^2= 1.9D+00 + MO Center= -3.8D-15, 7.8D-16, -8.6D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451622 2 O px 35 -0.451622 3 O px 25 0.360961 2 O px 39 -0.360961 3 O px 56 -0.042318 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.441724D-01 Symmetry=b2 - MO Center= 2.9D-16, -2.7D-14, 8.2D-02, r^2= 2.1D+00 + MO Center= 3.3D-15, -3.7D-14, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.334786 2 O pz 37 0.334786 3 O pz @@ -3905,9 +3730,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.260842 2 O py 40 0.260842 3 O py 27 -0.227488 2 O pz 41 0.227488 3 O pz 54 0.149825 4 C py 64 -0.074414 5 C py - + Vector 21 Occ=0.000000D+00 E=-9.149072D-02 Symmetry=b1 - MO Center= -2.3D-17, -4.2D-16, 1.5D+00, r^2= 2.1D+00 + MO Center= -5.2D-15, -7.0D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.487410 5 C px 63 0.451610 5 C px @@ -3915,9 +3740,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.183508 2 O px 39 -0.183508 3 O px 49 0.163810 4 C px 53 0.103766 4 C px 7 -0.086908 1 Na px 59 -0.034797 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-2.883790D-03 Symmetry=a1 - MO Center= -5.8D-15, 5.2D-15, -2.2D+00, r^2= 9.1D+00 + MO Center= -3.1D-15, 1.6D-14, -2.2D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.164465 1 Na s 2 -0.195779 1 Na s @@ -3925,17 +3750,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.132715 3 O s 6 -0.118552 1 Na s 9 -0.112382 1 Na pz 23 0.067202 2 O pz 37 0.067202 3 O pz 20 -0.059913 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.888149D-02 Symmetry=b1 - MO Center= 7.6D-15, 4.7D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= 1.3D-14, 3.2D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.032934 1 Na px 49 -0.136229 4 C px 53 -0.133068 4 C px 67 0.057736 5 C px 3 -0.056554 1 Na px 7 -0.040947 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.945408D-02 Symmetry=b2 - MO Center= -2.6D-16, 2.8D-15, -2.0D+00, r^2= 1.5D+01 + MO Center= -4.5D-16, -5.7D-14, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.094905 1 Na py 24 0.113323 2 O s @@ -3943,9 +3768,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 -0.053415 2 O py 40 -0.053415 3 O py 50 0.053570 4 C py 22 -0.050273 2 O py 36 -0.050273 3 O py 20 0.049328 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.523511D-02 Symmetry=a1 - MO Center= -7.6D-16, -6.5D-15, -1.5D+00, r^2= 1.6D+01 + MO Center= -1.1D-15, 3.7D-14, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.232100 1 Na pz 10 0.484442 1 Na s @@ -3953,9 +3778,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.243368 5 C s 24 -0.174561 2 O s 38 -0.174561 3 O s 55 -0.140880 4 C pz 69 -0.092300 5 C pz 76 0.075603 6 H s - + Vector 26 Occ=0.000000D+00 E= 1.035467D-01 Symmetry=b1 - MO Center= -1.3D-15, 3.1D-16, 7.5D-01, r^2= 2.7D+00 + MO Center= -1.8D-15, 1.6D-15, 7.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.624561 4 C px 49 0.558095 4 C px @@ -3963,9 +3788,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.326591 3 O px 21 -0.276045 2 O px 35 -0.276045 3 O px 63 -0.270629 5 C px 11 0.225318 1 Na px 7 -0.143077 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.348613D-01 Symmetry=a1 - MO Center= 2.8D-15, 5.5D-15, -3.0D+00, r^2= 9.2D+00 + MO Center= -1.5D-15, 1.1D-14, -3.0D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.936235 1 Na s 10 -1.675947 1 Na s @@ -3973,9 +3798,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.133925 5 C s 5 0.088989 1 Na pz 55 -0.085327 4 C pz 52 0.079208 4 C s 23 0.074157 2 O pz 37 0.074157 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.617975D-01 Symmetry=a1 - MO Center= 2.3D-16, -7.2D-14, 2.3D+00, r^2= 4.7D+00 + MO Center= 1.1D-15, 4.7D-17, 2.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.689727 5 C s 76 -1.430305 6 H s @@ -3983,9 +3808,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.296068 1 Na s 65 0.262476 5 C pz 13 0.213340 1 Na pz 9 0.192828 1 Na pz 62 0.173675 5 C s 55 0.161466 4 C pz - + Vector 29 Occ=0.000000D+00 E= 1.709763D-01 Symmetry=b2 - MO Center= -1.4D-17, 5.5D-14, 8.2D-01, r^2= 9.5D+00 + MO Center= -5.0D-17, -9.3D-15, 8.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.250670 6 H s 78 -1.250670 7 H s @@ -3993,9 +3818,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.496166 1 Na py 64 0.323770 5 C py 54 -0.172666 4 C py 4 -0.138363 1 Na py 50 0.111246 4 C py 24 0.080970 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.792372D-01 Symmetry=b1 - MO Center= -2.9D-15, -2.2D-17, -1.9D+00, r^2= 7.7D+00 + MO Center= -3.4D-15, 1.4D-15, -1.9D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.387664 1 Na px 11 -0.857531 1 Na px @@ -4003,9 +3828,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.105772 3 O px 21 -0.097406 2 O px 35 -0.097406 3 O px 63 0.044184 5 C px 53 0.043802 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.048343D-01 Symmetry=b2 - MO Center= -2.0D-16, 7.6D-15, -3.2D-01, r^2= 1.1D+01 + MO Center= -4.5D-16, 7.5D-15, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.155800 1 Na py 76 -1.074590 6 H s @@ -4013,9 +3838,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.683587 1 Na py 64 -0.284064 5 C py 24 0.173287 2 O s 38 -0.173287 3 O s 4 -0.169048 1 Na py 54 0.157434 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.392645D-01 Symmetry=a1 - MO Center= -1.7D-16, -6.6D-15, -8.5D-01, r^2= 8.2D+00 + MO Center= -2.2D-15, -4.4D-15, -8.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.559899 1 Na pz 66 -1.358766 5 C s @@ -4023,9 +3848,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.889295 4 C pz 69 0.816451 5 C pz 13 -0.767868 1 Na pz 10 -0.626318 1 Na s 24 -0.386915 2 O s 38 -0.386915 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.887470D-01 Symmetry=a1 - MO Center= -5.7D-17, -5.0D-16, 1.0D+00, r^2= 5.1D+00 + MO Center= 2.0D-15, 9.8D-16, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.992865 4 C s 69 1.938507 5 C pz @@ -4033,9 +3858,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.658850 1 Na pz 6 -0.434372 1 Na s 27 -0.361823 2 O pz 41 -0.361823 3 O pz 76 -0.304101 6 H s 78 -0.304101 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.726207D-01 Symmetry=a1 - MO Center= -4.5D-17, -6.4D-14, -3.0D-02, r^2= 3.6D+00 + MO Center= 2.6D-15, -1.1D-13, -3.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.943115 4 C pz 52 -1.398391 4 C s @@ -4043,9 +3868,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 1.003207 2 O s 38 1.003207 3 O s 26 0.763037 2 O py 40 -0.763037 3 O py 51 0.436742 4 C pz 9 0.360334 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.865905D-01 Symmetry=b2 - MO Center= 7.5D-17, 8.1D-14, 6.7D-01, r^2= 4.5D+00 + MO Center= -1.7D-16, 1.2D-13, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.635910 4 C py 24 1.588524 2 O s @@ -4053,17 +3878,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.798362 6 H s 78 0.798362 7 H s 26 0.504327 2 O py 40 0.504327 3 O py 27 0.469761 2 O pz 41 -0.469761 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.160718D-01 Symmetry=a2 - MO Center= 2.2D-16, 1.0D-15, -1.9D+00, r^2= 2.8D+00 + MO Center= 1.3D-15, -7.5D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.001286 1 Na d -2 21 0.102834 2 O px 35 -0.102834 3 O px 25 0.038960 2 O px 39 -0.038960 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.235795D-01 Symmetry=b1 - MO Center= -4.3D-14, 4.3D-15, -1.7D+00, r^2= 3.1D+00 + MO Center= 2.1D-15, 4.3D-15, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.973003 1 Na d 1 53 -0.242364 4 C px @@ -4071,9 +3896,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.140480 3 O px 25 0.123684 2 O px 39 0.123684 3 O px 67 0.047852 5 C px 31 -0.028227 2 O d 1 45 -0.028227 3 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.237822D-01 Symmetry=a1 - MO Center= 4.3D-14, -1.1D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= 2.7D-15, -9.1D-15, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.930416 1 Na d 2 55 0.776227 4 C pz @@ -4081,9 +3906,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.341365 2 O s 38 0.341365 3 O s 16 0.263976 1 Na d 0 51 0.246699 4 C pz 26 0.235483 2 O py 40 -0.235483 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.562609D-01 Symmetry=b2 - MO Center= 1.2D-16, -3.6D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= -4.3D-17, -4.5D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.252675 1 Na d -1 54 -0.939959 4 C py @@ -4091,9 +3916,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.455169 3 O pz 23 -0.242459 2 O pz 37 0.242459 3 O pz 76 0.215580 6 H s 78 -0.215580 7 H s 68 0.175414 5 C py - + Vector 40 Occ=0.000000D+00 E= 5.796849D-01 Symmetry=a1 - MO Center= -1.7D-16, 5.1D-14, -4.5D-01, r^2= 6.1D+00 + MO Center= 8.2D-16, 5.6D-14, -4.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.203331 1 Na pz 69 1.159476 5 C pz @@ -4101,9 +3926,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.929603 4 C pz 66 -0.484899 5 C s 52 0.451261 4 C s 48 -0.433019 4 C s 65 -0.416177 5 C pz 18 -0.383534 1 Na d 2 - + Vector 41 Occ=0.000000D+00 E= 5.914584D-01 Symmetry=b1 - MO Center= -3.1D-16, 2.6D-17, 1.5D+00, r^2= 2.8D+00 + MO Center= 1.7D-16, -3.1D-16, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.899267 5 C px 67 -0.714946 5 C px @@ -4111,9 +3936,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 -0.204528 1 Na d 1 11 0.146190 1 Na px 21 0.058859 2 O px 35 0.058859 3 O px 25 0.056094 2 O px 39 0.056094 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.985654D-01 Symmetry=a1 - MO Center= -3.8D-17, 9.0D-15, 1.1D+00, r^2= 3.7D+00 + MO Center= -2.7D-16, 8.7D-15, 1.1D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.158143 5 C pz 52 0.784248 4 C s @@ -4121,9 +3946,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 16 -0.484302 1 Na d 0 55 0.384049 4 C pz 9 -0.336609 1 Na pz 75 -0.244766 6 H s 77 -0.244766 7 H s 6 -0.243002 1 Na s - + Vector 43 Occ=0.000000D+00 E= 6.408118D-01 Symmetry=b2 - MO Center= -1.9D-16, 1.3D-14, 6.0D-01, r^2= 1.7D+00 + MO Center= -1.5D-16, 9.4D-15, 6.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.272044 4 C py 50 -1.047177 4 C py @@ -4131,9 +3956,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 -0.249351 2 O py 36 -0.249351 3 O py 68 0.202491 5 C py 76 0.192620 6 H s 78 -0.192620 7 H s 57 -0.130419 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.809594D-01 Symmetry=b1 - MO Center= -1.7D-16, -8.6D-16, 1.1D+00, r^2= 3.4D+00 + MO Center= 1.9D-16, -2.1D-16, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.564505 4 C px 67 -1.112810 5 C px @@ -4141,9 +3966,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 0.356185 1 Na d 1 7 -0.206526 1 Na px 25 -0.196820 2 O px 39 -0.196820 3 O px 59 -0.049253 4 C d 1 28 -0.045175 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.031546D-01 Symmetry=a1 - MO Center= 1.4D-16, -2.4D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= -1.1D-15, -2.6D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.497232 4 C s 48 -0.983280 4 C s @@ -4151,9 +3976,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.444856 6 H s 77 -0.444856 7 H s 16 -0.348326 1 Na d 0 65 0.283585 5 C pz 9 -0.250701 1 Na pz 10 -0.250627 1 Na s - + Vector 46 Occ=0.000000D+00 E= 8.421192D-01 Symmetry=b2 - MO Center= -2.5D-17, 5.9D-15, 2.1D+00, r^2= 2.9D+00 + MO Center= 2.5D-17, 2.2D-14, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.569370 5 C py 54 -2.462771 4 C py @@ -4161,9 +3986,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.168869 5 C py 24 -1.067770 2 O s 38 1.067770 3 O s 27 -0.395953 2 O pz 41 0.395953 3 O pz 26 -0.306048 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.152232D-01 Symmetry=a1 - MO Center= 1.7D-16, -4.3D-14, 2.3D-01, r^2= 4.9D+00 + MO Center= 3.1D-17, 2.4D-14, 2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.938238 4 C s 55 -2.942467 4 C pz @@ -4171,9 +3996,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -1.552743 1 Na s 48 -1.136383 4 C s 16 -1.000728 1 Na d 0 24 -0.958781 2 O s 38 -0.958781 3 O s 76 -0.602253 6 H s - + Vector 48 Occ=0.000000D+00 E= 9.287860D-01 Symmetry=a1 - MO Center= -3.7D-17, -1.7D-15, 1.3D+00, r^2= 4.5D+00 + MO Center= 7.4D-17, -1.5D-13, 1.3D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.998183 4 C pz 69 1.790604 5 C pz @@ -4181,9 +4006,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.918091 6 H s 78 -0.918091 7 H s 6 0.905124 1 Na s 9 0.858373 1 Na pz 51 -0.589502 4 C pz 75 0.550750 6 H s - + Vector 49 Occ=0.000000D+00 E= 9.495498D-01 Symmetry=b2 - MO Center= 1.3D-15, 5.1D-13, 6.2D-01, r^2= 5.0D+00 + MO Center= -1.3D-15, 2.9D-13, 6.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.862924 4 C py 26 0.949644 2 O py @@ -4191,9 +4016,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.815647 2 O s 38 -0.815647 3 O s 75 -0.517052 6 H s 77 0.517052 7 H s 27 0.512180 2 O pz 41 -0.512180 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.693831D-01 Symmetry=a1 - MO Center= 8.3D-17, -4.3D-13, 4.7D-01, r^2= 4.5D+00 + MO Center= -7.3D-15, -1.7D-13, 4.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.229436 4 C s 55 -1.847730 4 C pz @@ -4201,9 +4026,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 40 1.228306 3 O py 62 1.068226 5 C s 24 -0.999697 2 O s 38 -0.999697 3 O s 9 -0.793804 1 Na pz 76 0.623312 6 H s - + Vector 51 Occ=0.000000D+00 E= 9.939284D-01 Symmetry=a2 - MO Center= -1.3D-15, -1.9D-14, -2.5D-02, r^2= 2.7D+00 + MO Center= 2.1D-15, -2.6D-14, -2.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.808876 2 O px 39 -0.808876 3 O px @@ -4211,9 +4036,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.237841 1 Na d -2 70 -0.046976 5 C d -2 28 -0.031714 2 O d -2 42 -0.031714 3 O d -2 31 -0.026395 2 O d 1 45 0.026395 3 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.084584D+00 Symmetry=b2 - MO Center= -1.4D-17, 1.7D-13, 9.3D-01, r^2= 3.7D+00 + MO Center= -3.9D-16, 1.4D-13, 9.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.469380 4 C py 68 -1.806374 5 C py @@ -4221,9 +4046,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.629163 6 H s 77 0.629163 7 H s 26 -0.436558 2 O py 40 -0.436558 3 O py 27 0.403308 2 O pz 41 -0.403308 3 O pz - + Vector 53 Occ=0.000000D+00 E= 1.095217D+00 Symmetry=a1 - MO Center= 5.9D-18, -2.0D-13, 1.3D+00, r^2= 3.9D+00 + MO Center= -1.0D-16, -1.4D-13, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.270683 5 C s 55 -4.504023 4 C pz @@ -4231,9 +4056,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.570715 5 C s 48 0.989605 4 C s 6 -0.909479 1 Na s 9 -0.907001 1 Na pz 26 -0.748323 2 O py 40 0.748323 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.120353D+00 Symmetry=b1 - MO Center= -1.9D-17, 2.0D-14, -4.1D-02, r^2= 3.0D+00 + MO Center= 2.4D-15, 2.8D-14, -4.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.069643 2 O px 39 1.069643 3 O px @@ -4241,9 +4066,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.664405 3 O px 17 0.269607 1 Na d 1 7 -0.226599 1 Na px 67 0.127512 5 C px 49 0.100996 4 C px 28 -0.069542 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.179891D+00 Symmetry=a1 - MO Center= 4.7D-17, -2.2D-14, 1.1D-01, r^2= 3.5D+00 + MO Center= 6.1D-16, -2.6D-14, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.337633 4 C s 27 -1.304261 2 O pz @@ -4251,9 +4076,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -0.746090 1 Na s 9 -0.625858 1 Na pz 23 0.593503 2 O pz 37 0.593503 3 O pz 24 -0.544092 2 O s 38 -0.544092 3 O s - + Vector 56 Occ=0.000000D+00 E= 1.333182D+00 Symmetry=b2 - MO Center= -8.0D-17, 1.3D-14, -1.4D-01, r^2= 3.9D+00 + MO Center= -8.7D-17, 2.6D-14, -1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.507414 2 O pz 41 -1.507414 3 O pz @@ -4261,9 +4086,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.735918 1 Na d -1 23 -0.654067 2 O pz 37 0.654067 3 O pz 68 0.524792 5 C py 24 0.460762 2 O s 38 -0.460762 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.401597D+00 Symmetry=b1 - MO Center= 2.9D-17, 1.1D-13, 9.2D-01, r^2= 1.6D+00 + MO Center= -2.4D-17, 1.1D-13, 9.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.627306 4 C d 1 73 -0.505391 5 C d 1 @@ -4271,9 +4096,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.231078 3 O d -2 17 0.157790 1 Na d 1 63 0.128163 5 C px 49 -0.108440 4 C px 7 -0.084134 1 Na px 67 -0.076837 5 C px - + Vector 58 Occ=0.000000D+00 E= 1.445563D+00 Symmetry=a2 - MO Center= 7.2D-17, -4.6D-14, 3.4D-01, r^2= 1.5D+00 + MO Center= 4.3D-16, -4.6D-14, 3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.605235 4 C d -2 28 -0.295722 2 O d -2 @@ -4281,9 +4106,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 -0.257125 3 O d 1 70 0.215799 5 C d -2 25 0.147076 2 O px 39 -0.147076 3 O px 14 0.098893 1 Na d -2 21 0.050138 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.709415D+00 Symmetry=a2 - MO Center= 2.1D-17, 4.5D-15, 1.9D+00, r^2= 9.2D-01 + MO Center= -6.0D-17, 4.5D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.969588 5 C d -2 28 0.129341 2 O d -2 @@ -4291,9 +4116,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 0.081028 3 O d 1 56 -0.070592 4 C d -2 21 -0.052182 2 O px 35 0.052182 3 O px 25 0.046573 2 O px 39 -0.046573 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.721143D+00 Symmetry=a1 - MO Center= 5.8D-17, -5.1D-14, -1.8D-01, r^2= 3.0D+00 + MO Center= 2.1D-17, -4.2D-14, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.530403 2 O s 38 2.530403 3 O s @@ -4301,9 +4126,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.160753 3 O s 9 -0.954674 1 Na pz 6 -0.943040 1 Na s 26 0.893964 2 O py 40 -0.893964 3 O py 66 -0.757089 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.778275D+00 Symmetry=a1 - MO Center= -1.5D-17, 9.3D-14, 6.3D-01, r^2= 2.0D+00 + MO Center= -4.5D-17, 9.7D-14, 6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.605373 4 C s 66 -1.371581 5 C s @@ -4311,9 +4136,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.730927 3 O s 48 -0.655800 4 C s 27 -0.470491 2 O pz 41 -0.470491 3 O pz 58 0.441249 4 C d 0 20 0.375271 2 O s - + Vector 62 Occ=0.000000D+00 E= 1.831353D+00 Symmetry=b2 - MO Center= 1.1D-17, 2.4D-13, 1.4D-01, r^2= 2.0D+00 + MO Center= -3.8D-17, 2.3D-13, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.585120 5 C py 30 0.560296 2 O d 0 @@ -4321,9 +4146,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 0.281702 1 Na d -1 22 0.282924 2 O py 36 0.282924 3 O py 8 0.268444 1 Na py 24 0.227328 2 O s 38 -0.227328 3 O s - + Vector 63 Occ=0.000000D+00 E= 1.862827D+00 Symmetry=a2 - MO Center= 9.9D-16, 2.3D-12, -6.2D-02, r^2= 1.9D+00 + MO Center= 1.0D-15, 2.5D-12, -6.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.551653 2 O d 1 45 -0.551653 3 O d 1 @@ -4331,9 +4156,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.136445 1 Na d -2 25 0.091742 2 O px 39 -0.091742 3 O px 21 -0.056813 2 O px 35 0.056813 3 O px 70 -0.031654 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.880063D+00 Symmetry=b1 - MO Center= 1.5D-17, -2.4D-12, 2.2D-01, r^2= 2.4D+00 + MO Center= 1.3D-17, -2.5D-12, 2.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.620742 2 O d 1 45 0.620742 3 O d 1 @@ -4341,9 +4166,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 28 0.216471 2 O d -2 42 -0.216471 3 O d -2 7 -0.149631 1 Na px 67 0.116114 5 C px 59 0.115413 4 C d 1 25 0.108425 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.897615D+00 Symmetry=b2 - MO Center= -8.8D-16, 6.4D-14, 3.4D-02, r^2= 2.5D+00 + MO Center= -9.0D-16, 3.0D-14, 3.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.230989 4 C py 24 3.151315 2 O s @@ -4351,9 +4176,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.130902 2 O s 34 1.130902 3 O s 26 0.727966 2 O py 40 0.727966 3 O py 76 -0.506797 6 H s 78 0.506797 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.938301D+00 Symmetry=a1 - MO Center= 1.1D-16, -1.1D-13, 3.4D-01, r^2= 2.3D+00 + MO Center= 1.3D-16, -5.7D-14, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.288861 4 C pz 52 -2.056573 4 C s @@ -4361,9 +4186,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.813847 5 C s 9 0.756452 1 Na pz 6 0.740365 1 Na s 26 0.573942 2 O py 40 -0.573942 3 O py 30 -0.509081 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.993842D+00 Symmetry=b2 - MO Center= 8.6D-18, -9.8D-14, 3.3D-01, r^2= 2.3D+00 + MO Center= 3.1D-18, -1.5D-13, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.481622 4 C py 24 1.585066 2 O s @@ -4371,9 +4196,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.646942 2 O pz 41 -0.646942 3 O pz 32 0.464696 2 O d 2 46 -0.464696 3 O d 2 57 -0.414797 4 C d -1 71 0.413446 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.080372D+00 Symmetry=a1 - MO Center= 6.8D-17, -8.4D-14, 1.2D+00, r^2= 2.1D+00 + MO Center= 3.8D-17, -8.0D-14, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.530102 5 C s 55 -1.078319 4 C pz @@ -4381,9 +4206,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.612204 3 O s 62 -0.458040 5 C s 60 -0.437981 4 C d 2 69 -0.437665 5 C pz 75 -0.379060 6 H s 77 -0.379060 7 H s - + Vector 69 Occ=0.000000D+00 E= 2.094977D+00 Symmetry=b1 - MO Center= 2.4D-17, -2.2D-14, 8.5D-01, r^2= 2.3D+00 + MO Center= 4.5D-17, -2.3D-14, 8.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.700120 5 C d 1 53 -0.606338 4 C px @@ -4391,9 +4216,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.384460 2 O d 1 45 -0.384460 3 O d 1 25 0.325524 2 O px 39 0.325524 3 O px 67 0.277459 5 C px 49 -0.243129 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.116564D+00 Symmetry=b2 - MO Center= -4.5D-17, 1.8D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -5.7D-17, 2.4D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.102197 4 C py 24 1.580252 2 O s @@ -4401,9 +4226,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.764689 5 C d -1 75 -0.643820 6 H s 77 0.643820 7 H s 20 -0.512368 2 O s 34 0.512368 3 O s 27 0.461449 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.202160D+00 Symmetry=a1 - MO Center= 7.0D-17, -4.8D-14, 1.4D+00, r^2= 1.9D+00 + MO Center= 6.9D-17, -4.4D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.296096 4 C pz 69 0.755670 5 C pz @@ -4411,9 +4236,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 -0.570364 5 C d 0 24 0.522470 2 O s 38 0.522470 3 O s 60 0.449141 4 C d 2 75 -0.370397 6 H s 77 -0.370397 7 H s - + Vector 72 Occ=0.000000D+00 E= 2.473067D+00 Symmetry=a1 - MO Center= 3.4D-16, 1.1D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.1D-16, -3.4D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.063126 5 C s 52 -2.532432 4 C s @@ -4421,9 +4246,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.862022 5 C d 0 60 0.615993 4 C d 2 58 -0.505556 4 C d 0 48 0.445666 4 C s 51 -0.395230 4 C pz 24 -0.340348 2 O s - + Vector 73 Occ=0.000000D+00 E= 2.503448D+00 Symmetry=b1 - MO Center= -2.3D-16, -3.5D-14, 5.1D-01, r^2= 1.7D+00 + MO Center= -2.2D-16, -3.7D-14, 5.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.889724 4 C d 1 28 -0.583633 2 O d -2 @@ -4431,18 +4256,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.286301 2 O px 39 -0.286301 3 O px 53 0.200999 4 C px 49 0.185074 4 C px 17 -0.074905 1 Na d 1 7 0.068217 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.665762D+00 Symmetry=a2 - MO Center= 8.2D-17, -2.3D-15, 3.1D-01, r^2= 1.6D+00 + MO Center= 9.3D-17, 1.8D-16, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.035814 4 C d -2 28 0.549300 2 O d -2 42 0.549300 3 O d -2 31 -0.421539 2 O d 1 45 0.421539 3 O d 1 25 0.252348 2 O px 39 -0.252348 3 O px 70 -0.112905 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.811176D+00 Symmetry=b2 - MO Center= -2.3D-17, 1.2D-13, 5.3D-01, r^2= 2.1D+00 + MO Center= -1.7D-16, 8.5D-14, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.289180 2 O s 38 -2.289180 3 O s @@ -4450,9 +4275,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.925573 3 O pz 50 0.859786 4 C py 20 -0.834773 2 O s 34 0.834773 3 O s 26 0.820154 2 O py 40 0.820154 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.944669D+00 Symmetry=a1 - MO Center= 7.5D-19, -1.4D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= -1.5D-17, -6.5D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.673353 4 C s 24 2.497492 2 O s @@ -4460,9 +4285,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.455377 2 O py 40 -1.455377 3 O py 48 -1.346036 4 C s 32 -0.721064 2 O d 2 46 -0.721064 3 O d 2 20 -0.709727 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.001738D+00 Symmetry=b2 - MO Center= 5.5D-17, -5.2D-14, 4.7D-01, r^2= 2.1D+00 + MO Center= -7.7D-16, 4.8D-13, 4.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.880212 2 O s 38 -1.880212 3 O s @@ -4470,9 +4295,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 1.131076 4 C py 26 0.920385 2 O py 40 0.920385 3 O py 32 -0.615936 2 O d 2 46 0.615936 3 O d 2 68 -0.584497 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.108611D+00 Symmetry=a1 - MO Center= -3.0D-17, 2.9D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 6.4D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.190286 4 C s 58 -0.984956 4 C d 0 @@ -4480,7 +4305,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.834905 3 O s 29 -0.749609 2 O d -1 43 0.749609 3 O d -1 27 -0.628424 2 O pz 41 -0.628424 3 O pz 48 0.621268 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -4529,7 +4354,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 Expectation value of S2: -------------------------- = 0.7545 (Exact = 0.7500) - + center of mass -------------- @@ -4537,65 +4362,53 @@ File balance: exchanges= 3 moved= 7 time= 0.0 moments of inertia (a.u.) ------------------ - 686.602824731162 0.000000000000 0.000000000000 - 0.000000000000 535.127773583242 0.000000000000 - 0.000000000000 0.000000000000 151.475051147921 - + 686.602824731447 0.000000000000 0.000000000000 + 0.000000000000 535.127773582612 0.000000000000 + 0.000000000000 0.000000000000 151.475051148835 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 1 0 0 1 -2.272169 -2.679573 0.622051 -0.214646 - + 2 2 0 0 -20.393930 -11.223937 -9.169993 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -26.411845 -53.224878 -52.061711 78.874745 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -6.002211 -152.861040 -139.453333 286.312162 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - + Parallel integral file used 31 records with 0 large values Line search: step= 1.00 grad=-2.9D-04 hess= 3.5D-05 energy= -390.212295 mode=restrict new step= 4.00 predicted energy= -390.212645 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 na 11.0000 0.00000000 0.00000000 -1.92142060 @@ -4605,41 +4418,41 @@ rate(mb/s): 0.00e+00 0.00e+00 5 c 6.0000 0.00000000 0.00000000 2.05662263 6 h 1.0000 0.00000000 -0.93280291 2.61577167 7 h 1.0000 0.00000000 0.93280291 2.61577167 - + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 171.7745149580 + Effective nuclear repulsion energy (a.u.) 171.7745149574 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.8573981526 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -4654,18 +4467,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -4675,7 +4488,7 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- @@ -4699,7 +4512,7 @@ rate(mb/s): 0.00e+00 0.00e+00 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 106.898 angstrom**2 - molecular volume = 63.488 angstrom**3 + molecular volume = 84.359 angstrom**3 G(cav/disp) = 1.394 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -4720,7 +4533,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4738,7 +4551,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -4747,7 +4560,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -4762,7 +4575,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4777,7 +4590,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4791,16 +4604,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -4808,17 +4621,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -4826,247 +4639,165 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 9.4 - Time prior to 1st pass: 9.4 + + Time after variat. SCF: 3.7 + Time prior to 1st pass: 3.7 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120109 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.209D+05 #integrals = 1.267D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 7 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640537 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1666871644 -5.62D+02 1.73D-03 2.77D-03 10.0 + d= 0,ls=0.0,diis 1 -390.1666871645 -5.62D+02 1.73D-03 2.77D-03 4.0 1.72D-03 2.68D-03 - d= 0,ls=0.0,diis 2 -390.1694738239 -2.79D-03 4.30D-04 9.80D-04 10.2 + d= 0,ls=0.0,diis 2 -390.1694738240 -2.79D-03 4.30D-04 9.80D-04 4.0 4.16D-04 9.31D-04 - d= 0,ls=0.0,diis 3 -390.1698283076 -3.54D-04 1.31D-04 2.03D-04 10.4 + d= 0,ls=0.0,diis 3 -390.1698283077 -3.54D-04 1.31D-04 2.03D-04 4.1 1.24D-04 1.91D-04 - d= 0,ls=0.0,diis 4 -390.1698939735 -6.57D-05 4.21D-05 3.79D-05 10.6 + d= 0,ls=0.0,diis 4 -390.1698939736 -6.57D-05 4.21D-05 3.79D-05 4.2 4.46D-05 4.03D-05 - d= 0,ls=0.0,diis 5 -390.1699078865 -1.39D-05 1.44D-05 2.28D-06 10.8 + d= 0,ls=0.0,diis 5 -390.1699078865 -1.39D-05 1.44D-05 2.28D-06 4.2 1.14D-05 1.68D-06 - d= 0,ls=0.0,diis 6 -390.1699089153 -1.03D-06 2.25D-06 1.45D-08 10.9 + d= 0,ls=0.0,diis 6 -390.1699089154 -1.03D-06 2.25D-06 1.45D-08 4.3 2.64D-06 2.88D-08 - d= 0,ls=0.0,diis 7 -390.1699089403 -2.50D-08 6.99D-07 9.82D-10 11.1 + d= 0,ls=0.0,diis 7 -390.1699089403 -2.50D-08 6.99D-07 9.82D-10 4.4 8.34D-07 1.41D-09 - Alternative 1 - -atmefc- energy = 0.314093796631 - -elcefc- energy = -0.392751217036 - -efcefc- energy = 0.039328710202 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.039328710202 - -allefc- energy = -0.078657420405 -0.078657420405 - -ecos - energy = 0.353422506833 - Alternative 2 - -atmefc- energy = 0.314093796631 - -elcefc- energy = -0.392751217036 - -allefc- energy = -0.078657420405 - -solnrg- energy = -0.039328710202 - -ecos - energy = 0.353422506833 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2092376520 -3.93D-02 1.55D-03 2.44D-03 11.4 + d= 0,ls=0.0,diis 1 -390.2092376521 -3.93D-02 1.55D-03 2.44D-03 4.5 1.55D-03 2.40D-03 - Alternative 1 - -atmefc- energy = 0.336391355788 - -elcefc- energy = -0.428534207099 - -efcefc- energy = 0.046071425655 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.046071425655 - -allefc- energy = -0.092142851311 -0.092142851311 - -ecos - energy = 0.382462781444 - Alternative 2 - -atmefc- energy = 0.336391355788 - -elcefc- energy = -0.428534207099 - -allefc- energy = -0.092142851311 - -solnrg- energy = -0.046071425655 - -ecos - energy = 0.382462781444 - d= 0,ls=0.0,diis 2 -390.2123215939 -3.08D-03 3.58D-04 7.57D-04 11.6 + d= 0,ls=0.0,diis 2 -390.2123215939 -3.08D-03 3.58D-04 7.57D-04 4.6 3.41D-04 7.30D-04 - Alternative 1 - -atmefc- energy = 0.325790520753 - -elcefc- energy = -0.416922351592 - -efcefc- energy = 0.045565915419 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.045565915419 - -allefc- energy = -0.091131830839 -0.091131830839 - -ecos - energy = 0.371356436173 - Alternative 2 - -atmefc- energy = 0.325790520753 - -elcefc- energy = -0.416922351592 - -allefc- energy = -0.091131830839 - -solnrg- energy = -0.045565915419 - -ecos - energy = 0.371356436173 - d= 0,ls=0.0,diis 3 -390.2125198316 -1.98D-04 1.38D-04 3.08D-04 11.9 + d= 0,ls=0.0,diis 3 -390.2125198317 -1.98D-04 1.38D-04 3.08D-04 4.7 1.34D-04 3.03D-04 - Alternative 1 - -atmefc- energy = 0.328005524169 - -elcefc- energy = -0.419730127525 - -efcefc- energy = 0.045862301678 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.045862301678 - -allefc- energy = -0.091724603356 -0.091724603356 - -ecos - energy = 0.373867825847 - Alternative 2 - -atmefc- energy = 0.328005524169 - -elcefc- energy = -0.419730127525 - -allefc- energy = -0.091724603356 - -solnrg- energy = -0.045862301678 - -ecos - energy = 0.373867825847 - d= 0,ls=0.0,diis 4 -390.2126227287 -1.03D-04 4.25D-05 3.61D-05 12.1 + d= 0,ls=0.0,diis 4 -390.2126227287 -1.03D-04 4.25D-05 3.61D-05 4.8 4.21D-05 3.58D-05 - Alternative 1 - -atmefc- energy = 0.328475824008 - -elcefc- energy = -0.420331407709 - -efcefc- energy = 0.045927791851 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.045927791851 - -allefc- energy = -0.091855583701 -0.091855583701 - -ecos - energy = 0.374403615858 - Alternative 2 - -atmefc- energy = 0.328475824008 - -elcefc- energy = -0.420331407709 - -allefc- energy = -0.091855583701 - -solnrg- energy = -0.045927791851 - -ecos - energy = 0.374403615858 - d= 0,ls=0.0,diis 5 -390.2126370353 -1.43D-05 9.95D-06 1.09D-06 12.3 + d= 0,ls=0.0,diis 5 -390.2126370354 -1.43D-05 9.95D-06 1.09D-06 4.9 8.60D-06 8.96D-07 - Alternative 1 - -atmefc- energy = 0.328059122351 - -elcefc- energy = -0.419934134655 - -efcefc- energy = 0.045937506152 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.045937506152 - -allefc- energy = -0.091875012304 -0.091875012304 - -ecos - energy = 0.373996628503 - Alternative 2 - -atmefc- energy = 0.328059122351 - -elcefc- energy = -0.419934134655 - -allefc- energy = -0.091875012304 - -solnrg- energy = -0.045937506152 - -ecos - energy = 0.373996628503 - d= 0,ls=0.0,diis 6 -390.2126375442 -5.09D-07 1.31D-06 1.45D-08 12.6 + d= 0,ls=0.0,diis 6 -390.2126375442 -5.09D-07 1.31D-06 1.45D-08 5.0 1.58D-06 1.68D-08 - Total DFT energy = -390.212637544154 - One electron energy = -882.956507769287 - Coulomb energy = 363.950796517322 - Exchange-Corr. energy = -43.355437878720 - Nuclear repulsion energy = 171.774514958028 + Total DFT energy = -390.212637544185 + One electron energy = -882.956507767810 + Coulomb energy = 363.950796516560 + Exchange-Corr. energy = -43.355437878699 + Nuclear repulsion energy = 171.774514957363 - COSMO energy = 0.373996628503 + COSMO energy = 0.373996628401 Numeric. integr. density = 40.999999083549 - Total iterative time = 3.2s + Total iterative time = 1.2s COSMO solvation results ----------------------- - gas phase energy = -390.169908940273 - sol phase energy = -390.212637544154 - (electrostatic) solvation energy = 0.042728603881 ( 26.81 kcal/mol) - + gas phase energy = -390.169908940316 + sol phase energy = -390.212637544185 + (electrostatic) solvation energy = 0.042728603869 ( 26.81 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.843700D+01 Symmetry=a1 - MO Center= -1.1D-23, -5.1D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -1.1D-23, 9.8D-22, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997728 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909511D+01 Symmetry=b2 - MO Center= 2.5D-35, 5.8D-19, -2.3D-02, r^2= 1.3D+00 + MO Center= -2.1D-17, -1.6D-10, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703707 2 O s 33 -0.703707 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909504D+01 Symmetry=a1 - MO Center= -1.0D-20, 2.9D-16, -2.3D-02, r^2= 1.3D+00 + MO Center= -7.3D-22, 1.6D-10, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703670 2 O s 33 0.703670 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027748D+01 Symmetry=a1 - MO Center= 6.6D-20, -9.4D-18, 5.8D-01, r^2= 2.8D-02 + MO Center= 6.1D-20, -1.2D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995150 4 C s 48 0.036800 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019565D+01 Symmetry=a1 - MO Center= 2.4D-22, 6.1D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 2.4D-21, 7.2D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994989 5 C s 62 0.035463 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.176948D+00 Symmetry=a1 - MO Center= -4.0D-17, 3.3D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= 1.6D-17, 4.0D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026589 1 Na s 1 -0.246106 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.111800D+00 Symmetry=a1 - MO Center= 1.1D-15, 1.0D-15, -1.8D+00, r^2= 4.3D-01 + MO Center= -1.0D-16, 1.5D-16, -1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.970485 1 Na pz 24 0.058359 2 O s 38 0.058359 3 O s 20 0.053759 2 O s 34 0.053759 3 O s 48 0.044006 4 C s 19 -0.026281 2 O s 33 -0.026281 3 O s - + Vector 8 Occ=1.000000D+00 E=-1.109697D+00 Symmetry=b1 - MO Center= -8.8D-16, 3.5D-18, -1.9D+00, r^2= 2.4D-01 + MO Center= -4.9D-17, -9.9D-17, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995901 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.108707D+00 Symmetry=b2 - MO Center= 2.2D-17, -2.9D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= -3.0D-17, 4.8D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993943 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.029960D+00 Symmetry=a1 - MO Center= 2.7D-17, 9.4D-15, 8.2D-02, r^2= 1.3D+00 + MO Center= -1.9D-16, 2.1D-14, 8.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.276855 2 O s 34 0.276855 3 O s @@ -5074,9 +4805,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.254726 4 C s 5 -0.219905 1 Na pz 47 -0.132870 4 C s 19 -0.128173 2 O s 33 -0.128173 3 O s 22 0.098950 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.382646D-01 Symmetry=b2 - MO Center= -2.3D-16, -1.0D-14, 1.3D-01, r^2= 1.3D+00 + MO Center= 1.1D-30, -2.2D-14, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.335610 2 O s 38 -0.335610 3 O s @@ -5084,9 +4815,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.259101 4 C py 19 -0.151761 2 O s 33 0.151761 3 O s 22 0.077243 2 O py 36 0.077243 3 O py 4 0.058275 1 Na py - + Vector 12 Occ=1.000000D+00 E=-7.146456D-01 Symmetry=a1 - MO Center= 1.4D-16, 7.4D-16, 1.7D+00, r^2= 1.3D+00 + MO Center= -4.2D-16, -2.7D-16, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.377352 5 C s 66 0.375222 5 C s @@ -5094,9 +4825,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.120916 4 C s 75 0.120778 6 H s 77 0.120778 7 H s 24 -0.111956 2 O s 38 -0.111956 3 O s 20 -0.093485 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.125043D-01 Symmetry=a1 - MO Center= -3.2D-17, 5.7D-16, 1.2D+00, r^2= 2.7D+00 + MO Center= 2.2D-17, 3.6D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.309330 5 C pz 48 -0.269516 4 C s @@ -5104,9 +4835,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 0.221739 3 O s 20 0.143719 2 O s 34 0.143719 3 O s 22 -0.134014 2 O py 36 0.134014 3 O py 66 0.134293 5 C s - + Vector 14 Occ=1.000000D+00 E=-4.447174D-01 Symmetry=b2 - MO Center= -1.9D-16, -1.4D-14, 1.3D+00, r^2= 2.8D+00 + MO Center= -3.3D-16, -3.2D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.365883 5 C py 50 0.224743 4 C py @@ -5114,9 +4845,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.173959 2 O pz 37 0.173959 3 O pz 68 0.169618 5 C py 24 0.167578 2 O s 38 -0.167578 3 O s 22 -0.129281 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.385986D-01 Symmetry=a1 - MO Center= -4.0D-19, 1.7D-14, 5.1D-01, r^2= 2.4D+00 + MO Center= 7.7D-16, 3.2D-14, 5.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.341119 4 C pz 22 -0.304055 2 O py @@ -5124,18 +4855,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.205823 2 O s 38 0.205823 3 O s 26 -0.176637 2 O py 40 0.176637 3 O py 69 -0.125485 5 C pz 20 0.114239 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.100893D-01 Symmetry=b1 - MO Center= -1.5D-16, 6.2D-15, 3.8D-01, r^2= 1.7D+00 + MO Center= -8.8D-16, -1.1D-14, 3.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.366778 4 C px 21 0.305202 2 O px 35 0.305202 3 O px 25 0.187688 2 O px 39 0.187688 3 O px 53 0.185615 4 C px 63 0.166035 5 C px 67 0.100643 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.904833D-01 Symmetry=b2 - MO Center= -4.2D-31, -2.0D-15, 8.7D-01, r^2= 3.1D+00 + MO Center= 1.3D-15, 6.4D-16, 8.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.290124 4 C py 64 -0.283021 5 C py @@ -5143,9 +4874,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.189058 2 O pz 37 0.189058 3 O pz 75 0.161445 6 H s 77 -0.161445 7 H s 76 0.153002 6 H s 78 -0.153002 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.675222D-01 Symmetry=a1 - MO Center= -3.6D-17, 2.8D-14, 2.2D-01, r^2= 2.3D+00 + MO Center= 2.0D-17, 1.5D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.402882 2 O pz 37 0.402882 3 O pz @@ -5153,17 +4884,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.244344 5 C pz 66 -0.236948 5 C s 6 -0.184102 1 Na s 51 -0.130317 4 C pz 69 0.116562 5 C pz 76 0.099839 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.651416D-01 Symmetry=a2 - MO Center= 3.1D-16, -6.3D-15, -1.2D-02, r^2= 1.8D+00 + MO Center= -9.4D-16, 1.5D-14, -1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456728 2 O px 35 -0.456728 3 O px 25 0.356349 2 O px 39 -0.356349 3 O px 56 -0.041351 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.448375D-01 Symmetry=b2 - MO Center= 1.4D-31, -3.0D-14, 7.6D-02, r^2= 2.1D+00 + MO Center= -1.1D-15, -1.9D-14, 7.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.333944 2 O pz 37 0.333944 3 O pz @@ -5171,9 +4902,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.261857 2 O py 40 0.261857 3 O py 27 -0.226450 2 O pz 41 0.226450 3 O pz 54 0.149793 4 C py 64 -0.074627 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.323638D-01 Symmetry=b1 - MO Center= -6.0D-17, -1.3D-16, 1.7D+00, r^2= 1.9D+00 + MO Center= 6.7D-17, -6.1D-15, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.553120 5 C px 67 0.471732 5 C px @@ -5181,9 +4912,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.151067 2 O px 39 -0.151067 3 O px 7 -0.046986 1 Na px 59 -0.031655 4 C d 1 49 0.031206 4 C px - + Vector 22 Occ=0.000000D+00 E=-3.314248D-03 Symmetry=a1 - MO Center= -1.3D-15, 6.2D-15, -2.2D+00, r^2= 9.1D+00 + MO Center= 7.6D-15, 2.2D-15, -2.2D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.159256 1 Na s 66 -0.202042 5 C s @@ -5191,17 +4922,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.131827 3 O s 6 -0.111815 1 Na s 9 -0.111645 1 Na pz 23 0.064855 2 O pz 37 0.064855 3 O pz 20 -0.060614 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.857008D-02 Symmetry=b1 - MO Center= 4.8D-15, 5.7D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= -4.5D-15, 9.2D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.022740 1 Na px 49 -0.155584 4 C px 53 -0.155094 4 C px 3 -0.058499 1 Na px 67 0.050616 5 C px 7 -0.030040 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.932458D-02 Symmetry=b2 - MO Center= 8.6D-17, -4.5D-16, -2.0D+00, r^2= 1.5D+01 + MO Center= 2.6D-16, 2.6D-14, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.092708 1 Na py 24 0.112168 2 O s @@ -5209,9 +4940,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 -0.052825 2 O py 40 -0.052825 3 O py 50 0.052637 4 C py 22 -0.050299 2 O py 36 -0.050299 3 O py 20 0.048749 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.474705D-02 Symmetry=a1 - MO Center= -3.0D-15, -5.6D-15, -1.6D+00, r^2= 1.6D+01 + MO Center= -3.0D-15, -2.3D-14, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.226966 1 Na pz 10 0.469162 1 Na s @@ -5219,9 +4950,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.250529 5 C s 24 -0.171328 2 O s 38 -0.171328 3 O s 55 -0.135605 4 C pz 69 -0.100576 5 C pz 76 0.093359 6 H s - + Vector 26 Occ=0.000000D+00 E= 8.308287D-02 Symmetry=b1 - MO Center= 2.5D-16, 1.2D-15, 5.0D-01, r^2= 2.7D+00 + MO Center= -2.0D-15, 1.1D-15, 5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.638459 4 C px 49 0.574879 4 C px @@ -5229,9 +4960,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.343167 3 O px 21 -0.299149 2 O px 35 -0.299149 3 O px 11 0.263649 1 Na px 63 -0.228932 5 C px 7 -0.169953 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.343210D-01 Symmetry=a1 - MO Center= -1.0D-15, -7.8D-16, -3.0D+00, r^2= 9.3D+00 + MO Center= 3.4D-16, 1.5D-14, -3.0D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.950084 1 Na s 10 -1.682624 1 Na s @@ -5239,9 +4970,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.128147 5 C s 52 0.095839 4 C s 5 0.085617 1 Na pz 76 -0.077926 6 H s 78 -0.077926 7 H s 23 0.073565 2 O pz - + Vector 28 Occ=0.000000D+00 E= 1.500553D-01 Symmetry=a1 - MO Center= 1.3D-16, 2.4D-18, 2.4D+00, r^2= 4.6D+00 + MO Center= -2.5D-16, -1.0D-14, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.817017 5 C s 76 -1.408226 6 H s @@ -5249,9 +4980,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.359324 1 Na s 13 0.261924 1 Na pz 65 0.243319 5 C pz 6 -0.184478 1 Na s 62 0.176235 5 C s 61 -0.121616 5 C s - + Vector 29 Occ=0.000000D+00 E= 1.677610D-01 Symmetry=b2 - MO Center= -6.4D-16, 3.6D-15, 1.1D+00, r^2= 8.9D+00 + MO Center= -3.7D-16, -4.2D-15, 1.1D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.300246 6 H s 78 -1.300246 7 H s @@ -5259,9 +4990,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.450323 1 Na py 64 0.344420 5 C py 54 -0.170958 4 C py 4 -0.126834 1 Na py 50 0.104533 4 C py 75 0.068453 6 H s - + Vector 30 Occ=0.000000D+00 E= 1.783991D-01 Symmetry=b1 - MO Center= -2.1D-16, -3.4D-18, -1.9D+00, r^2= 7.8D+00 + MO Center= 4.8D-15, 3.8D-16, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.384005 1 Na px 11 -0.856936 1 Na px @@ -5269,9 +5000,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.105636 3 O px 21 -0.098016 2 O px 35 -0.098016 3 O px 53 0.059854 4 C px 63 0.040533 5 C px 49 0.030639 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.017089D-01 Symmetry=b2 - MO Center= 5.5D-17, 4.2D-15, -6.3D-01, r^2= 1.1D+01 + MO Center= 3.3D-16, -3.1D-15, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.211174 1 Na py 76 -0.966909 6 H s @@ -5279,9 +5010,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.715783 1 Na py 64 -0.261572 5 C py 4 -0.178861 1 Na py 24 0.173131 2 O s 38 -0.173131 3 O s 54 0.140163 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.325426D-01 Symmetry=a1 - MO Center= -3.0D-16, -1.1D-14, -6.6D-01, r^2= 8.1D+00 + MO Center= -7.1D-16, -1.1D-14, -6.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.479618 1 Na pz 52 1.443193 4 C s @@ -5289,9 +5020,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 1.018468 4 C pz 6 0.973307 1 Na s 13 -0.702703 1 Na pz 10 -0.537262 1 Na s 24 -0.377366 2 O s 38 -0.377366 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.822967D-01 Symmetry=a1 - MO Center= -1.1D-16, 1.7D-16, 7.0D-01, r^2= 5.9D+00 + MO Center= -6.9D-18, -1.0D-15, 7.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.731197 4 C s 69 1.850564 5 C pz @@ -5299,9 +5030,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.808601 1 Na pz 6 -0.548757 1 Na s 76 -0.406442 6 H s 78 -0.406442 7 H s 13 0.377633 1 Na pz 27 -0.366126 2 O pz - + Vector 34 Occ=0.000000D+00 E= 3.779376D-01 Symmetry=a1 - MO Center= -1.7D-16, -1.8D-13, -1.4D-01, r^2= 3.6D+00 + MO Center= 1.5D-15, -1.9D-13, -1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.903189 4 C pz 52 -1.613669 4 C s @@ -5309,9 +5040,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.945061 5 C s 69 0.916949 5 C pz 26 0.777199 2 O py 40 -0.777199 3 O py 51 0.406271 4 C pz 9 0.336667 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.859815D-01 Symmetry=b2 - MO Center= -4.0D-29, 1.9D-13, 6.7D-01, r^2= 4.6D+00 + MO Center= 2.4D-16, 2.0D-13, 6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.621218 4 C py 24 1.586804 2 O s @@ -5319,17 +5050,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.774625 6 H s 78 0.774625 7 H s 26 0.492049 2 O py 40 0.492049 3 O py 27 0.470447 2 O pz 41 -0.470447 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.151629D-01 Symmetry=a2 - MO Center= 5.7D-16, 8.8D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= 3.9D-16, 2.6D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.999714 1 Na d -2 21 0.101355 2 O px 35 -0.101355 3 O px 25 0.032057 2 O px 39 -0.032057 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.214517D-01 Symmetry=b1 - MO Center= 3.8D-15, 3.3D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 1.2D-15, 4.3D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.970533 1 Na d 1 53 -0.246348 4 C px @@ -5337,9 +5068,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.140301 3 O px 25 0.116428 2 O px 39 0.116428 3 O px 67 0.070371 5 C px 63 -0.035908 5 C px 31 -0.028885 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.234870D-01 Symmetry=a1 - MO Center= -2.9D-15, -5.6D-15, -1.5D+00, r^2= 4.2D+00 + MO Center= -1.6D-15, -1.2D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.921036 1 Na d 2 55 0.859594 4 C pz @@ -5347,9 +5078,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.402158 2 O s 38 0.402158 3 O s 26 0.280090 2 O py 40 -0.280090 3 O py 51 0.263839 4 C pz 16 0.247415 1 Na d 0 - + Vector 39 Occ=0.000000D+00 E= 5.384660D-01 Symmetry=b1 - MO Center= 1.2D-16, 7.0D-17, 1.8D+00, r^2= 2.5D+00 + MO Center= -7.4D-16, 2.6D-17, 1.8D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.013749 5 C px 63 0.981589 5 C px @@ -5357,9 +5088,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 11 0.153002 1 Na px 17 -0.094137 1 Na d 1 7 -0.058557 1 Na px 21 0.045994 2 O px 35 0.045994 3 O px 73 0.026979 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.516232D-01 Symmetry=b2 - MO Center= -1.1D-16, -3.3D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -2.2D-16, -3.5D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.232770 1 Na d -1 54 -0.994151 4 C py @@ -5367,9 +5098,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.444372 3 O pz 23 -0.237793 2 O pz 37 0.237793 3 O pz 76 0.202844 6 H s 78 -0.202844 7 H s 24 -0.162132 2 O s - + Vector 41 Occ=0.000000D+00 E= 5.746042D-01 Symmetry=a1 - MO Center= -1.6D-18, 4.0D-14, 6.8D-01, r^2= 6.4D+00 + MO Center= -7.2D-16, 4.3D-14, 6.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.555035 5 C pz 55 1.007960 4 C pz @@ -5377,9 +5108,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 0.828561 1 Na s 52 0.824777 4 C s 65 -0.648579 5 C pz 66 -0.502581 5 C s 48 -0.354286 4 C s 18 -0.314832 1 Na d 2 - + Vector 42 Occ=0.000000D+00 E= 5.875831D-01 Symmetry=a1 - MO Center= -4.4D-16, 7.5D-15, 5.2D-02, r^2= 4.8D+00 + MO Center= -4.0D-15, 1.3D-14, 5.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.834514 1 Na d 0 52 -0.836501 4 C s @@ -5387,9 +5118,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 51 0.599444 4 C pz 65 0.553997 5 C pz 6 0.541793 1 Na s 27 0.295924 2 O pz 41 0.295924 3 O pz 48 -0.262030 4 C s - + Vector 43 Occ=0.000000D+00 E= 6.461944D-01 Symmetry=b2 - MO Center= 1.7D-17, 1.1D-14, 5.9D-01, r^2= 1.7D+00 + MO Center= -1.9D-16, 1.4D-14, 5.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 -1.108190 4 C py 50 1.051940 4 C py @@ -5397,9 +5128,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 68 -0.276715 5 C py 22 0.251454 2 O py 36 0.251454 3 O py 76 -0.225993 6 H s 78 0.225993 7 H s 57 0.134779 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.652701D-01 Symmetry=b1 - MO Center= -3.3D-16, -1.0D-15, 7.7D-01, r^2= 3.3D+00 + MO Center= -1.1D-14, -4.5D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.667293 4 C px 49 -0.913617 4 C px @@ -5407,9 +5138,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 63 0.379610 5 C px 25 -0.203045 2 O px 39 -0.203045 3 O px 7 -0.196308 1 Na px 28 -0.052565 2 O d -2 42 0.052565 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.902956D-01 Symmetry=a1 - MO Center= 1.9D-16, -1.7D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 1.2D-14, -2.3D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.280995 4 C s 66 1.041118 5 C s @@ -5417,9 +5148,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.434059 6 H s 77 -0.434059 7 H s 65 0.318780 5 C pz 16 -0.308013 1 Na d 0 10 -0.253197 1 Na s 13 -0.236439 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.305988D-01 Symmetry=b2 - MO Center= -1.1D-18, 2.0D-14, 2.1D+00, r^2= 3.0D+00 + MO Center= 2.6D-17, 6.5D-15, 2.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.559818 5 C py 54 -2.535888 4 C py @@ -5427,9 +5158,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.154667 5 C py 24 -1.114972 2 O s 38 1.114972 3 O s 27 -0.405891 2 O pz 41 0.405891 3 O pz 26 -0.310313 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.074358D-01 Symmetry=a1 - MO Center= 1.1D-16, 9.9D-14, 9.2D-01, r^2= 4.7D+00 + MO Center= 1.5D-17, 6.1D-14, 9.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.348309 4 C s 55 -1.929762 4 C pz @@ -5437,9 +5168,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 -1.162745 4 C s 6 -1.137039 1 Na s 24 -0.930214 2 O s 38 -0.930214 3 O s 76 -0.843574 6 H s 78 -0.843574 7 H s - + Vector 48 Occ=0.000000D+00 E= 9.282719D-01 Symmetry=a1 - MO Center= 1.2D-17, -5.4D-13, 7.3D-01, r^2= 5.3D+00 + MO Center= 1.3D-16, 8.1D-16, 7.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.632379 4 C pz 69 1.561744 5 C pz @@ -5447,9 +5178,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.926191 5 C s 16 0.825577 1 Na d 0 76 -0.828086 6 H s 78 -0.828086 7 H s 51 -0.681862 4 C pz 62 -0.679874 5 C s - + Vector 49 Occ=0.000000D+00 E= 9.430651D-01 Symmetry=b2 - MO Center= 5.1D-16, 7.4D-13, 6.9D-01, r^2= 5.0D+00 + MO Center= -2.6D-15, 2.6D-13, 6.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.876168 4 C py 26 0.931874 2 O py @@ -5457,9 +5188,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.838031 3 O s 68 -0.801752 5 C py 75 -0.534351 6 H s 77 0.534351 7 H s 27 0.512220 2 O pz 41 -0.512220 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.575253D-01 Symmetry=a1 - MO Center= 9.1D-19, -2.7D-13, 4.9D-01, r^2= 4.4D+00 + MO Center= 1.8D-15, -2.9D-13, 4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.349568 4 C s 66 -2.144384 5 C s @@ -5467,9 +5198,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 1.092686 5 C s 24 -0.895313 2 O s 38 -0.895313 3 O s 55 -0.861486 4 C pz 76 0.606707 6 H s 78 0.606707 7 H s - + Vector 51 Occ=0.000000D+00 E= 9.868702D-01 Symmetry=a2 - MO Center= -5.4D-16, -2.1D-14, -3.0D-02, r^2= 2.7D+00 + MO Center= 3.3D-15, -1.6D-14, -3.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.812044 2 O px 39 -0.812044 3 O px @@ -5477,9 +5208,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.235494 1 Na d -2 70 -0.050970 5 C d -2 28 -0.032917 2 O d -2 42 -0.032917 3 O d -2 31 -0.025379 2 O d 1 45 0.025379 3 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.075472D+00 Symmetry=b2 - MO Center= -2.4D-16, 1.1D-13, 9.0D-01, r^2= 3.7D+00 + MO Center= -8.9D-16, 1.9D-13, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.346418 4 C py 68 -1.701935 5 C py @@ -5487,9 +5218,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.614394 6 H s 77 0.614394 7 H s 26 -0.481185 2 O py 40 -0.481185 3 O py 22 0.400874 2 O py 36 0.400874 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.083923D+00 Symmetry=a1 - MO Center= -6.9D-17, -1.4D-13, 1.1D+00, r^2= 4.1D+00 + MO Center= -1.5D-16, -2.2D-13, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.135542 5 C s 55 -4.815588 4 C pz @@ -5497,9 +5228,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.429834 5 C s 48 1.009422 4 C s 9 -0.985985 1 Na pz 6 -0.960832 1 Na s 26 -0.833362 2 O py 40 0.833362 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.113656D+00 Symmetry=b1 - MO Center= -4.2D-17, 2.2D-14, -4.2D-02, r^2= 3.0D+00 + MO Center= -5.9D-17, 1.8D-14, -4.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.072983 2 O px 39 1.072983 3 O px @@ -5507,9 +5238,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.662318 3 O px 17 0.275524 1 Na d 1 7 -0.225454 1 Na px 67 0.135202 5 C px 49 0.101289 4 C px 28 -0.064809 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.175586D+00 Symmetry=a1 - MO Center= 3.6D-17, -2.7D-14, 1.2D-01, r^2= 3.5D+00 + MO Center= 5.5D-17, -3.3D-14, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.338469 4 C s 27 -1.305708 2 O pz @@ -5517,9 +5248,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -0.773646 1 Na s 9 -0.667680 1 Na pz 24 -0.594907 2 O s 38 -0.594907 3 O s 23 0.591168 2 O pz 37 0.591168 3 O pz - + Vector 56 Occ=0.000000D+00 E= 1.331290D+00 Symmetry=b2 - MO Center= -5.6D-17, 2.0D-14, -1.6D-01, r^2= 3.8D+00 + MO Center= -5.1D-17, 2.4D-14, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.504167 2 O pz 41 -1.504167 3 O pz @@ -5527,9 +5258,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.730976 1 Na d -1 23 -0.653401 2 O pz 37 0.653401 3 O pz 24 0.477586 2 O s 38 -0.477586 3 O s 68 0.477892 5 C py - + Vector 57 Occ=0.000000D+00 E= 1.378531D+00 Symmetry=b1 - MO Center= -6.2D-17, 7.1D-14, 9.6D-01, r^2= 1.6D+00 + MO Center= 5.4D-17, 7.1D-14, 9.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.607207 4 C d 1 73 -0.539393 5 C d 1 @@ -5537,9 +5268,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.223568 3 O d -2 17 0.145445 1 Na d 1 63 0.115127 5 C px 49 -0.112771 4 C px 25 -0.106513 2 O px 39 -0.106513 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.444262D+00 Symmetry=a2 - MO Center= 4.0D-17, -1.2D-14, 3.9D-01, r^2= 1.6D+00 + MO Center= 2.1D-16, -1.2D-14, 3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.594297 4 C d -2 28 -0.285610 2 O d -2 @@ -5547,9 +5278,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 0.257338 2 O d 1 45 -0.257338 3 O d 1 25 0.143575 2 O px 39 -0.143575 3 O px 14 0.096400 1 Na d -2 21 0.051056 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.652259D+00 Symmetry=a2 - MO Center= 2.3D-16, 5.7D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 2.8D-16, 5.2D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.955191 5 C d -2 28 0.136976 2 O d -2 @@ -5557,9 +5288,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.102454 2 O d 1 45 0.102454 3 O d 1 21 -0.058181 2 O px 35 0.058181 3 O px 25 0.039461 2 O px 39 -0.039461 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.714187D+00 Symmetry=a1 - MO Center= 1.4D-16, -8.5D-15, -5.4D-02, r^2= 3.1D+00 + MO Center= 1.7D-16, -1.6D-14, -5.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.262229 2 O s 38 2.262229 3 O s @@ -5567,9 +5298,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.018033 3 O s 9 -0.947508 1 Na pz 6 -0.918629 1 Na s 66 -0.901644 5 C s 26 0.798977 2 O py 40 -0.798977 3 O py - + Vector 61 Occ=0.000000D+00 E= 1.762349D+00 Symmetry=a1 - MO Center= -2.4D-17, 6.2D-14, 5.5D-01, r^2= 2.1D+00 + MO Center= 2.8D-17, 4.0D-14, 5.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.656010 4 C s 24 -1.402239 2 O s @@ -5577,9 +5308,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 0.669689 2 O s 34 0.669689 3 O s 48 -0.517210 4 C s 26 -0.486281 2 O py 40 0.486281 3 O py 55 0.485301 4 C pz - + Vector 62 Occ=0.000000D+00 E= 1.835105D+00 Symmetry=b2 - MO Center= 9.4D-19, 2.5D-13, 1.0D-01, r^2= 2.0D+00 + MO Center= 1.4D-17, 2.5D-13, 1.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.566759 2 O d 0 44 -0.566759 3 O d 0 @@ -5587,9 +5318,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.338224 2 O s 38 -0.338224 3 O s 15 0.304151 1 Na d -1 8 0.281354 1 Na py 22 0.269179 2 O py 36 0.269179 3 O py - + Vector 63 Occ=0.000000D+00 E= 1.858699D+00 Symmetry=a2 - MO Center= 8.0D-16, 1.2D-11, -6.6D-02, r^2= 1.9D+00 + MO Center= 8.1D-16, 1.2D-11, -6.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.545834 2 O d 1 45 -0.545834 3 O d 1 @@ -5597,9 +5328,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.130942 1 Na d -2 25 0.091630 2 O px 39 -0.091630 3 O px 21 -0.057994 2 O px 35 0.057994 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.862090D+00 Symmetry=b1 - MO Center= -7.7D-18, -1.2D-11, 2.9D-01, r^2= 2.4D+00 + MO Center= 8.4D-19, -1.2D-11, 2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.587656 2 O d 1 45 0.587656 3 O d 1 @@ -5607,9 +5338,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.244566 3 O d -2 17 0.215366 1 Na d 1 59 0.157354 4 C d 1 7 -0.144148 1 Na px 67 0.140248 5 C px 25 0.128501 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.902909D+00 Symmetry=b2 - MO Center= -6.9D-16, 3.2D-14, 8.0D-02, r^2= 2.6D+00 + MO Center= -7.0D-16, 4.4D-14, 8.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.419120 4 C py 24 3.259072 2 O s @@ -5617,9 +5348,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.148174 2 O s 34 1.148174 3 O s 26 0.742635 2 O py 40 0.742635 3 O py 76 -0.534737 6 H s 78 0.534737 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.937618D+00 Symmetry=a1 - MO Center= 1.3D-16, -1.2D-13, 3.8D-01, r^2= 2.4D+00 + MO Center= 1.3D-16, -1.3D-13, 3.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.309343 4 C pz 52 -2.075220 4 C s @@ -5627,9 +5358,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.884038 5 C s 9 0.764259 1 Na pz 6 0.738444 1 Na s 26 0.576701 2 O py 40 -0.576701 3 O py 30 -0.499693 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.997518D+00 Symmetry=b2 - MO Center= -1.9D-17, 3.7D-14, 3.2D-01, r^2= 2.2D+00 + MO Center= 3.5D-17, 2.9D-14, 3.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.257988 4 C py 24 1.401304 2 O s @@ -5637,9 +5368,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.619432 2 O pz 41 -0.619432 3 O pz 32 0.459824 2 O d 2 46 -0.459824 3 O d 2 57 -0.423216 4 C d -1 71 0.421393 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.034542D+00 Symmetry=a1 - MO Center= 8.5D-17, -2.0D-13, 1.3D+00, r^2= 2.2D+00 + MO Center= 6.9D-17, -1.8D-13, 1.3D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.665663 5 C s 55 -1.050762 4 C pz @@ -5647,9 +5378,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.596811 3 O s 69 -0.454869 5 C pz 75 -0.447143 6 H s 77 -0.447143 7 H s 62 -0.442586 5 C s 60 -0.302933 4 C d 2 - + Vector 69 Occ=0.000000D+00 E= 2.070253D+00 Symmetry=b1 - MO Center= 4.2D-17, -2.7D-14, 7.8D-01, r^2= 2.3D+00 + MO Center= 8.6D-18, -2.7D-14, 7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.669551 5 C d 1 53 -0.589814 4 C px @@ -5657,9 +5388,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 28 0.379980 2 O d -2 42 -0.379980 3 O d -2 25 0.309681 2 O px 39 0.309681 3 O px 67 0.269583 5 C px 49 -0.239578 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.115357D+00 Symmetry=b2 - MO Center= -3.0D-17, 2.9D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= 2.7D-18, 2.5D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.082024 4 C py 24 1.567081 2 O s @@ -5667,9 +5398,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.766255 5 C d -1 75 -0.640643 6 H s 77 0.640643 7 H s 20 -0.503019 2 O s 34 0.503019 3 O s 27 0.470794 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.187323D+00 Symmetry=a1 - MO Center= 6.2D-17, -6.3D-14, 1.2D+00, r^2= 2.0D+00 + MO Center= 6.3D-17, -5.3D-14, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.490361 4 C pz 66 -0.893733 5 C s @@ -5677,9 +5408,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 0.603325 3 O s 72 -0.593004 5 C d 0 74 -0.547503 5 C d 2 60 0.520768 4 C d 2 48 0.346011 4 C s 51 0.337069 4 C pz - + Vector 72 Occ=0.000000D+00 E= 2.455413D+00 Symmetry=a1 - MO Center= 2.8D-16, -2.0D-15, 1.1D+00, r^2= 1.8D+00 + MO Center= 2.8D-16, -4.5D-17, 1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.916224 5 C s 52 -2.523025 4 C s @@ -5687,9 +5418,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.845470 5 C d 0 60 0.646535 4 C d 2 58 -0.528531 4 C d 0 48 0.463972 4 C s 51 -0.381398 4 C pz 65 -0.342150 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.499435D+00 Symmetry=b1 - MO Center= -1.7D-16, -3.6D-14, 4.5D-01, r^2= 1.7D+00 + MO Center= -1.8D-16, -3.5D-14, 4.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.889502 4 C d 1 28 -0.606959 2 O d -2 @@ -5697,18 +5428,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.306321 2 O px 39 -0.306321 3 O px 53 0.236542 4 C px 49 0.207385 4 C px 17 -0.076483 1 Na d 1 7 0.068169 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.672148D+00 Symmetry=a2 - MO Center= 6.1D-17, -2.9D-15, 3.0D-01, r^2= 1.6D+00 + MO Center= 8.6D-17, -2.1D-15, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.045574 4 C d -2 28 0.550059 2 O d -2 42 0.550059 3 O d -2 31 -0.427255 2 O d 1 45 0.427255 3 O d 1 25 0.255775 2 O px 39 -0.255775 3 O px 70 -0.104522 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.821084D+00 Symmetry=b2 - MO Center= -1.1D-17, 1.5D-13, 5.3D-01, r^2= 2.0D+00 + MO Center= 5.5D-16, 1.5D-13, 5.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.278055 2 O s 38 -2.278055 3 O s @@ -5716,9 +5447,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.923497 3 O pz 50 0.850877 4 C py 20 -0.836402 2 O s 34 0.836402 3 O s 26 0.810045 2 O py 40 0.810045 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.948429D+00 Symmetry=a1 - MO Center= -1.0D-17, -1.7D-13, 1.5D-01, r^2= 2.2D+00 + MO Center= -1.1D-17, -5.6D-13, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.681007 4 C s 24 2.533525 2 O s @@ -5726,9 +5457,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.464733 2 O py 40 -1.464733 3 O py 48 -1.406308 4 C s 32 -0.724101 2 O d 2 46 -0.724101 3 O d 2 20 -0.705729 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.006005D+00 Symmetry=b2 - MO Center= 6.1D-17, -5.5D-14, 4.5D-01, r^2= 2.1D+00 + MO Center= -4.0D-16, 3.3D-13, 4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.935191 2 O s 38 -1.935191 3 O s @@ -5736,9 +5467,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 57 -1.157156 4 C d -1 26 0.939085 2 O py 40 0.939085 3 O py 32 -0.622728 2 O d 2 46 0.622728 3 O d 2 27 0.576630 2 O pz - + Vector 78 Occ=0.000000D+00 E= 3.118930D+00 Symmetry=a1 - MO Center= -3.0D-17, 4.6D-14, 3.4D-01, r^2= 1.8D+00 + MO Center= -2.9D-17, 5.6D-14, 3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.149152 4 C s 58 -0.996060 4 C d 0 @@ -5746,70 +5477,70 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.792062 3 O s 29 -0.749764 2 O d -1 43 0.749764 3 O d -1 48 0.638272 4 C s 27 -0.634738 2 O pz 41 -0.634738 3 O pz - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.843700D+01 Symmetry=a1 - MO Center= -1.1D-23, 7.5D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -1.1D-23, 3.3D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997728 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909313D+01 Symmetry=b2 - MO Center= -7.0D-18, 2.2D-11, -2.3D-02, r^2= 1.3D+00 + MO Center= 1.2D-17, 2.8D-10, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703720 2 O s 33 -0.703720 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909305D+01 Symmetry=a1 - MO Center= -1.1D-20, -2.2D-11, -2.3D-02, r^2= 1.3D+00 + MO Center= 1.2D-20, -2.8D-10, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703684 2 O s 33 0.703684 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027856D+01 Symmetry=a1 - MO Center= 6.3D-20, -1.9D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 3.5D-20, -1.3D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995137 4 C s 48 0.036908 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018281D+01 Symmetry=a1 - MO Center= 3.1D-21, -5.2D-19, 2.1D+00, r^2= 2.8D-02 + MO Center= 7.2D-21, -6.4D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995211 5 C s 62 0.033819 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.176945D+00 Symmetry=a1 - MO Center= -2.6D-17, -1.3D-19, -1.9D+00, r^2= 2.1D-01 + MO Center= 1.4D-17, 2.6D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026590 1 Na s 1 -0.246106 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.111672D+00 Symmetry=a1 - MO Center= 8.0D-16, 1.1D-15, -1.8D+00, r^2= 4.1D-01 + MO Center= 3.3D-16, -1.2D-15, -1.8D+00, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.972178 1 Na pz 24 0.056022 2 O s 38 0.056022 3 O s 20 0.051235 2 O s 34 0.051235 3 O s 48 0.042527 4 C s 19 -0.025176 2 O s 33 -0.025176 3 O s - + Vector 8 Occ=1.000000D+00 E=-1.109659D+00 Symmetry=b1 - MO Center= -5.7D-16, 5.5D-18, -1.9D+00, r^2= 2.4D-01 + MO Center= -4.2D-16, -9.7D-18, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995899 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.108705D+00 Symmetry=b2 - MO Center= -6.9D-29, -5.7D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= 6.6D-17, 4.2D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994015 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.026652D+00 Symmetry=a1 - MO Center= 2.4D-17, 1.3D-14, 8.5D-02, r^2= 1.2D+00 + MO Center= -7.0D-17, -1.2D-14, 8.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.275599 2 O s 34 0.275599 3 O s @@ -5817,9 +5548,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.257801 4 C s 5 -0.212434 1 Na pz 47 -0.133992 4 C s 19 -0.127971 2 O s 33 -0.127971 3 O s 22 0.099795 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.338813D-01 Symmetry=b2 - MO Center= -2.6D-16, -1.5D-14, 1.3D-01, r^2= 1.3D+00 + MO Center= 5.2D-16, 1.3D-14, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.334218 2 O s 38 -0.334218 3 O s @@ -5827,9 +5558,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.261789 4 C py 19 -0.151328 2 O s 33 0.151328 3 O s 22 0.077726 2 O py 36 0.077726 3 O py 4 0.056973 1 Na py - + Vector 12 Occ=1.000000D+00 E=-6.818496D-01 Symmetry=a1 - MO Center= 1.5D-16, 1.8D-15, 1.7D+00, r^2= 1.4D+00 + MO Center= 3.9D-16, 1.9D-15, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.356360 5 C s 66 0.310421 5 C s @@ -5837,9 +5568,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.140577 4 C s 75 0.126611 6 H s 77 0.126611 7 H s 24 -0.116911 2 O s 38 -0.116911 3 O s 52 0.109350 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.045524D-01 Symmetry=a1 - MO Center= 7.0D-17, 2.5D-15, 1.2D+00, r^2= 2.8D+00 + MO Center= -1.1D-16, -1.0D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.288631 5 C pz 48 0.269952 4 C s @@ -5847,9 +5578,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.227375 3 O s 20 -0.144941 2 O s 22 0.144971 2 O py 34 -0.144941 3 O s 36 -0.144971 3 O py 75 -0.142006 6 H s - + Vector 14 Occ=1.000000D+00 E=-4.381955D-01 Symmetry=b2 - MO Center= -1.8D-16, 1.6D-14, 1.2D+00, r^2= 2.9D+00 + MO Center= 1.1D-30, -1.0D-15, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.336723 5 C py 50 0.242199 4 C py @@ -5857,9 +5588,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.180850 2 O s 38 -0.180850 3 O s 75 -0.173265 6 H s 77 0.173265 7 H s 68 0.144544 5 C py 22 -0.142915 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.347984D-01 Symmetry=a1 - MO Center= -5.5D-17, -1.9D-14, 5.7D-01, r^2= 2.4D+00 + MO Center= -3.2D-16, 4.9D-15, 5.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.347894 4 C pz 22 -0.298148 2 O py @@ -5867,9 +5598,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.199803 2 O s 38 0.199803 3 O s 26 -0.174254 2 O py 40 0.174254 3 O py 69 -0.124740 5 C pz 20 0.109417 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.966559D-01 Symmetry=b1 - MO Center= -2.5D-16, -2.8D-15, 2.8D-01, r^2= 1.5D+00 + MO Center= 3.7D-16, 4.3D-15, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382746 4 C px 21 0.311812 2 O px @@ -5877,9 +5608,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 0.194394 2 O px 39 0.194394 3 O px 63 0.085706 5 C px 67 0.047682 5 C px 7 0.025066 1 Na px - + Vector 17 Occ=1.000000D+00 E=-3.864432D-01 Symmetry=b2 - MO Center= -6.7D-16, -1.3D-15, 1.0D+00, r^2= 3.2D+00 + MO Center= 1.2D-15, -2.5D-15, 1.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.294305 5 C py 50 0.276154 4 C py @@ -5887,9 +5618,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 0.178602 6 H s 77 -0.178602 7 H s 23 -0.176344 2 O pz 37 0.176344 3 O pz 76 0.175446 6 H s 78 -0.175446 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.619821D-01 Symmetry=a1 - MO Center= -2.6D-16, 1.1D-14, 2.2D-01, r^2= 2.3D+00 + MO Center= -1.2D-16, -7.7D-16, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.402527 2 O pz 37 0.402527 3 O pz @@ -5897,17 +5628,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.240299 5 C pz 66 -0.225464 5 C s 6 -0.189302 1 Na s 51 -0.148243 4 C pz 69 0.107861 5 C pz 76 0.096998 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.503680D-01 Symmetry=a2 - MO Center= 7.3D-16, 3.2D-15, -1.2D-02, r^2= 1.8D+00 + MO Center= -4.2D-15, -3.6D-15, -1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.452068 2 O px 35 -0.452068 3 O px 25 0.361040 2 O px 39 -0.361040 3 O px 56 -0.042664 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.427762D-01 Symmetry=b2 - MO Center= 3.1D-16, -1.2D-14, 7.9D-02, r^2= 2.1D+00 + MO Center= 1.7D-15, -3.0D-15, 7.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.333066 2 O pz 37 0.333066 3 O pz @@ -5915,9 +5646,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.262110 2 O py 40 0.262110 3 O py 27 -0.226539 2 O pz 41 0.226539 3 O pz 54 0.149494 4 C py 64 -0.073359 5 C py - + Vector 21 Occ=0.000000D+00 E=-8.955222D-02 Symmetry=b1 - MO Center= 4.1D-17, -2.1D-15, 1.5D+00, r^2= 2.1D+00 + MO Center= 2.8D-14, -5.4D-16, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.492251 5 C px 63 0.453291 5 C px @@ -5925,9 +5656,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.180922 2 O px 39 -0.180922 3 O px 49 0.160302 4 C px 53 0.103505 4 C px 7 -0.085867 1 Na px 59 -0.034699 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-2.977825D-03 Symmetry=a1 - MO Center= 2.2D-14, 1.3D-14, -2.3D+00, r^2= 9.1D+00 + MO Center= -1.6D-14, 1.3D-14, -2.3D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.159007 1 Na s 2 -0.196436 1 Na s @@ -5935,17 +5666,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.130482 3 O s 6 -0.113099 1 Na s 9 -0.112641 1 Na pz 23 0.067454 2 O pz 37 0.067454 3 O pz 20 -0.059374 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.888059D-02 Symmetry=b1 - MO Center= -1.4D-14, 5.0D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= -2.2D-15, 9.8D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.032196 1 Na px 49 -0.134189 4 C px 53 -0.130399 4 C px 3 -0.057036 1 Na px 67 0.055203 5 C px 7 -0.039482 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.939366D-02 Symmetry=b2 - MO Center= -3.5D-16, -1.1D-14, -2.0D+00, r^2= 1.5D+01 + MO Center= 3.6D-16, -4.2D-14, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.092783 1 Na py 24 0.112484 2 O s @@ -5953,9 +5684,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 -0.053222 2 O py 40 -0.053222 3 O py 50 0.052882 4 C py 22 -0.050381 2 O py 36 -0.050381 3 O py 20 0.048762 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.548531D-02 Symmetry=a1 - MO Center= -8.8D-15, -2.5D-15, -1.5D+00, r^2= 1.6D+01 + MO Center= -1.1D-14, 2.7D-14, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.231633 1 Na pz 10 0.484431 1 Na s @@ -5963,9 +5694,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.247157 5 C s 24 -0.174297 2 O s 38 -0.174297 3 O s 55 -0.133554 4 C pz 69 -0.091795 5 C pz 76 0.078679 6 H s - + Vector 26 Occ=0.000000D+00 E= 1.057927D-01 Symmetry=b1 - MO Center= -2.3D-15, 1.2D-15, 7.3D-01, r^2= 2.7D+00 + MO Center= 8.9D-15, -1.6D-16, 7.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.627099 4 C px 49 0.559638 4 C px @@ -5973,9 +5704,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.330235 3 O px 21 -0.277157 2 O px 35 -0.277157 3 O px 63 -0.267667 5 C px 11 0.230610 1 Na px 7 -0.156972 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.343975D-01 Symmetry=a1 - MO Center= 2.7D-15, 6.2D-16, -3.0D+00, r^2= 9.2D+00 + MO Center= -4.3D-15, 1.4D-14, -3.0D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.948365 1 Na s 10 -1.684767 1 Na s @@ -5983,9 +5714,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.118771 5 C s 5 0.086474 1 Na pz 52 0.084573 4 C s 23 0.073462 2 O pz 37 0.073462 3 O pz 27 0.071836 2 O pz - + Vector 28 Occ=0.000000D+00 E= 1.615243D-01 Symmetry=a1 - MO Center= 3.8D-17, -4.1D-17, 2.4D+00, r^2= 4.7D+00 + MO Center= 2.1D-15, -4.3D-14, 2.4D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.722571 5 C s 76 -1.432732 6 H s @@ -5993,9 +5724,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.300012 1 Na s 65 0.259027 5 C pz 13 0.217458 1 Na pz 62 0.175499 5 C s 9 0.173320 1 Na pz 55 0.135661 4 C pz - + Vector 29 Occ=0.000000D+00 E= 1.708482D-01 Symmetry=b2 - MO Center= -3.2D-16, 3.2D-15, 8.0D-01, r^2= 9.6D+00 + MO Center= 3.4D-16, 2.8D-14, 8.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.232002 6 H s 78 -1.232002 7 H s @@ -6003,9 +5734,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.502798 1 Na py 64 0.324645 5 C py 54 -0.162386 4 C py 4 -0.139578 1 Na py 50 0.106302 4 C py 24 0.080579 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.791256D-01 Symmetry=b1 - MO Center= 2.4D-16, 1.1D-16, -1.9D+00, r^2= 7.7D+00 + MO Center= -6.0D-15, 2.8D-16, -1.9D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.384667 1 Na px 11 -0.857051 1 Na px @@ -6013,9 +5744,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.108136 3 O px 21 -0.099498 2 O px 35 -0.099498 3 O px 53 0.055986 4 C px 63 0.040941 5 C px 49 0.029783 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.037077D-01 Symmetry=b2 - MO Center= -3.7D-16, 2.5D-15, -3.1D-01, r^2= 1.1D+01 + MO Center= -3.6D-18, 1.3D-15, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.147773 1 Na py 76 -1.064467 6 H s @@ -6023,9 +5754,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.679693 1 Na py 64 -0.285512 5 C py 4 -0.169018 1 Na py 24 0.166603 2 O s 38 -0.166603 3 O s 54 0.151630 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.377499D-01 Symmetry=a1 - MO Center= -3.4D-16, -1.2D-14, -8.7D-01, r^2= 8.2D+00 + MO Center= 3.8D-15, -7.2D-15, -8.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.535012 1 Na pz 66 -1.315928 5 C s @@ -6033,9 +5764,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.888540 4 C pz 69 0.843534 5 C pz 13 -0.751976 1 Na pz 10 -0.589112 1 Na s 24 -0.372719 2 O s 38 -0.372719 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.886067D-01 Symmetry=a1 - MO Center= -6.6D-17, -5.3D-16, 9.8D-01, r^2= 5.2D+00 + MO Center= -2.0D-15, -1.1D-16, 9.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.934221 4 C s 69 1.932147 5 C pz @@ -6043,9 +5774,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.673715 1 Na pz 6 -0.445617 1 Na s 27 -0.366501 2 O pz 41 -0.366501 3 O pz 76 -0.341458 6 H s 78 -0.341458 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.786102D-01 Symmetry=a1 - MO Center= -4.6D-17, -1.3D-13, -1.4D-01, r^2= 3.7D+00 + MO Center= -3.8D-16, -1.8D-13, -1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.929530 4 C pz 52 -1.549949 4 C s @@ -6053,9 +5784,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.982699 5 C s 69 0.948111 5 C pz 26 0.772212 2 O py 40 -0.772212 3 O py 51 0.407542 4 C pz 9 0.336853 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.870243D-01 Symmetry=b2 - MO Center= 6.9D-18, 1.4D-13, 6.7D-01, r^2= 4.6D+00 + MO Center= 5.4D-18, 1.9D-13, 6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.632970 4 C py 24 1.593674 2 O s @@ -6063,17 +5794,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.792857 6 H s 78 0.792857 7 H s 26 0.493062 2 O py 40 0.493062 3 O py 27 0.470556 2 O pz 41 -0.470556 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.154609D-01 Symmetry=a2 - MO Center= 6.8D-16, 6.7D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= -1.5D-16, -9.4D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.000283 1 Na d -2 21 0.100750 2 O px 35 -0.100750 3 O px 25 0.035054 2 O px 39 -0.035054 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.223262D-01 Symmetry=b1 - MO Center= -5.9D-15, 4.0D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= -2.6D-15, 4.8D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.970005 1 Na d 1 53 -0.252198 4 C px @@ -6081,9 +5812,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.141445 3 O px 25 0.121415 2 O px 39 0.121415 3 O px 67 0.053348 5 C px 31 -0.028601 2 O d 1 45 -0.028601 3 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.238645D-01 Symmetry=a1 - MO Center= 6.5D-15, -9.7D-15, -1.5D+00, r^2= 4.3D+00 + MO Center= 1.8D-15, -6.8D-15, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.919423 1 Na d 2 55 0.889693 4 C pz @@ -6091,9 +5822,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.413590 2 O s 38 0.413590 3 O s 26 0.288237 2 O py 40 -0.288237 3 O py 51 0.271511 4 C pz 16 0.244786 1 Na d 0 - + Vector 39 Occ=0.000000D+00 E= 5.521790D-01 Symmetry=b2 - MO Center= 2.5D-16, -3.0D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -1.6D-16, -2.7D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.233598 1 Na d -1 54 -1.008026 4 C py @@ -6101,9 +5832,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.447654 3 O pz 23 -0.238658 2 O pz 37 0.238658 3 O pz 76 0.213792 6 H s 78 -0.213792 7 H s 24 -0.168255 2 O s - + Vector 40 Occ=0.000000D+00 E= 5.785956D-01 Symmetry=a1 - MO Center= -1.5D-16, 4.7D-14, -5.9D-01, r^2= 5.8D+00 + MO Center= -1.8D-15, 3.8D-14, -5.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.170441 1 Na pz 16 1.119667 1 Na d 0 @@ -6111,9 +5842,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.894888 4 C pz 66 -0.463565 5 C s 48 -0.427880 4 C s 52 0.408884 4 C s 65 -0.380878 5 C pz 18 -0.376062 1 Na d 2 - + Vector 41 Occ=0.000000D+00 E= 5.916219D-01 Symmetry=b1 - MO Center= -2.6D-16, -1.9D-16, 1.4D+00, r^2= 2.8D+00 + MO Center= -5.7D-16, -1.6D-16, 1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.890168 5 C px 67 -0.698662 5 C px @@ -6121,9 +5852,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 -0.206649 1 Na d 1 11 0.145949 1 Na px 25 0.059641 2 O px 39 0.059641 3 O px 21 0.058198 2 O px 35 0.058198 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.963397D-01 Symmetry=a1 - MO Center= -2.4D-17, 8.7D-15, 1.3D+00, r^2= 3.5D+00 + MO Center= 1.0D-14, 6.4D-15, 1.3D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.294604 5 C pz 52 0.981479 4 C s @@ -6131,9 +5862,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.501387 4 C pz 16 -0.415952 1 Na d 0 9 -0.260933 1 Na pz 75 -0.257733 6 H s 77 -0.257733 7 H s 27 -0.185977 2 O pz - + Vector 43 Occ=0.000000D+00 E= 6.462569D-01 Symmetry=b2 - MO Center= -9.6D-17, 8.1D-15, 5.9D-01, r^2= 1.7D+00 + MO Center= -6.7D-17, 6.8D-15, 5.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 -1.142810 4 C py 50 1.052402 4 C py @@ -6141,9 +5872,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 0.252142 2 O py 36 0.252142 3 O py 68 -0.243100 5 C py 76 -0.210182 6 H s 78 0.210182 7 H s 57 0.135529 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.791898D-01 Symmetry=b1 - MO Center= -1.6D-16, -4.0D-16, 1.2D+00, r^2= 3.4D+00 + MO Center= -1.0D-14, -2.6D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.545176 4 C px 67 -1.117185 5 C px @@ -6151,9 +5882,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 0.348633 1 Na d 1 7 -0.197740 1 Na px 25 -0.197539 2 O px 39 -0.197539 3 O px 59 -0.048063 4 C d 1 28 -0.045188 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.048076D-01 Symmetry=a1 - MO Center= 4.6D-17, -2.3D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 4.6D-17, -1.5D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.489125 4 C s 48 -0.991483 4 C s @@ -6161,9 +5892,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.444141 6 H s 77 -0.444141 7 H s 16 -0.328995 1 Na d 0 65 0.291353 5 C pz 10 -0.252388 1 Na s 13 -0.230623 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.403626D-01 Symmetry=b2 - MO Center= -1.9D-17, 4.1D-15, 2.1D+00, r^2= 2.9D+00 + MO Center= 8.4D-17, 1.5D-14, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.531363 5 C py 54 -2.494234 4 C py @@ -6171,9 +5902,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.162552 5 C py 24 -1.096040 2 O s 38 1.096040 3 O s 27 -0.404847 2 O pz 41 0.404847 3 O pz 26 -0.307949 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.109657D-01 Symmetry=a1 - MO Center= 1.0D-16, 5.4D-14, 4.7D-01, r^2= 4.8D+00 + MO Center= 1.8D-15, 5.3D-14, 4.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.361349 4 C s 55 -2.556814 4 C pz @@ -6181,9 +5912,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 1.261101 5 C s 48 -1.171922 4 C s 24 -1.035602 2 O s 38 -1.035602 3 O s 16 -0.920817 1 Na d 0 76 -0.651953 6 H s - + Vector 48 Occ=0.000000D+00 E= 9.349876D-01 Symmetry=a1 - MO Center= 7.1D-18, 8.5D-16, 9.7D-01, r^2= 5.0D+00 + MO Center= -1.1D-17, -1.4D-14, 9.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.155032 4 C pz 69 1.675332 5 C pz @@ -6191,9 +5922,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 1.029765 1 Na s 9 1.011369 1 Na pz 76 -0.833824 6 H s 78 -0.833824 7 H s 16 0.640217 1 Na d 0 51 -0.626620 4 C pz - + Vector 49 Occ=0.000000D+00 E= 9.442580D-01 Symmetry=b2 - MO Center= 1.2D-16, 1.9D-13, 6.8D-01, r^2= 5.0D+00 + MO Center= -3.0D-16, 2.7D-13, 6.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.880975 4 C py 26 0.935983 2 O py @@ -6201,9 +5932,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.843749 3 O s 68 -0.811106 5 C py 75 -0.532053 6 H s 77 0.532053 7 H s 27 0.515285 2 O pz 41 -0.515285 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.662682D-01 Symmetry=a1 - MO Center= 6.4D-17, -2.0D-13, 6.1D-01, r^2= 4.6D+00 + MO Center= 5.9D-17, -2.8D-13, 6.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.875696 4 C s 55 -1.623218 4 C pz @@ -6211,9 +5942,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 40 1.185720 3 O py 62 1.108873 5 C s 24 -0.935310 2 O s 38 -0.935310 3 O s 76 0.710097 6 H s 78 0.710097 7 H s - + Vector 51 Occ=0.000000D+00 E= 9.941566D-01 Symmetry=a2 - MO Center= 5.0D-16, -2.0D-14, -3.1D-02, r^2= 2.7D+00 + MO Center= 1.4D-15, -1.4D-14, -3.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.810281 2 O px 39 -0.810281 3 O px @@ -6221,9 +5952,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.233274 1 Na d -2 70 -0.045503 5 C d -2 28 -0.033398 2 O d -2 42 -0.033398 3 O d -2 56 0.025883 4 C d -2 31 -0.025217 2 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.077419D+00 Symmetry=b2 - MO Center= -6.3D-16, 8.9D-14, 9.1D-01, r^2= 3.7D+00 + MO Center= -3.7D-16, -2.1D-14, 9.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.367556 4 C py 68 -1.724534 5 C py @@ -6231,9 +5962,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.614912 6 H s 77 0.614912 7 H s 26 -0.475976 2 O py 40 -0.475976 3 O py 22 0.400291 2 O py 36 0.400291 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.097923D+00 Symmetry=a1 - MO Center= 8.3D-17, -1.2D-13, 1.3D+00, r^2= 3.9D+00 + MO Center= -2.3D-19, -1.2D-14, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.257697 5 C s 55 -4.645901 4 C pz @@ -6241,9 +5972,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.543389 5 C s 48 0.995783 4 C s 9 -0.939073 1 Na pz 6 -0.923659 1 Na s 26 -0.755662 2 O py 40 0.755662 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.121319D+00 Symmetry=b1 - MO Center= -7.2D-17, 2.2D-14, -4.5D-02, r^2= 3.0D+00 + MO Center= -3.7D-17, 1.5D-14, -4.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.073041 2 O px 39 1.073041 3 O px @@ -6251,9 +5982,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.664694 3 O px 17 0.271295 1 Na d 1 7 -0.223502 1 Na px 67 0.133017 5 C px 49 0.102517 4 C px 28 -0.066943 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.179399D+00 Symmetry=a1 - MO Center= 7.3D-17, -1.0D-14, 1.1D-01, r^2= 3.5D+00 + MO Center= 4.1D-17, -1.2D-14, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.323870 4 C s 27 -1.308431 2 O pz @@ -6261,9 +5992,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -0.779232 1 Na s 9 -0.673984 1 Na pz 23 0.592593 2 O pz 37 0.592593 3 O pz 24 -0.588779 2 O s 38 -0.588779 3 O s - + Vector 56 Occ=0.000000D+00 E= 1.333375D+00 Symmetry=b2 - MO Center= 2.6D-18, 1.1D-14, -1.6D-01, r^2= 3.8D+00 + MO Center= -4.3D-17, 1.2D-14, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.501871 2 O pz 41 -1.501871 3 O pz @@ -6271,9 +6002,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.729242 1 Na d -1 23 -0.653288 2 O pz 37 0.653288 3 O pz 68 0.497337 5 C py 24 0.474737 2 O s 38 -0.474737 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.401659D+00 Symmetry=b1 - MO Center= 3.0D-17, 9.7D-14, 9.1D-01, r^2= 1.6D+00 + MO Center= 2.2D-17, 9.9D-14, 9.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.627944 4 C d 1 73 -0.502772 5 C d 1 @@ -6281,9 +6012,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.233717 3 O d -2 17 0.150538 1 Na d 1 63 0.122618 5 C px 49 -0.113915 4 C px 7 -0.079249 1 Na px 25 -0.079025 2 O px - + Vector 58 Occ=0.000000D+00 E= 1.449134D+00 Symmetry=a2 - MO Center= 9.9D-17, -3.6D-14, 3.3D-01, r^2= 1.5D+00 + MO Center= 7.3D-18, -3.9D-14, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.604075 4 C d -2 28 -0.291428 2 O d -2 @@ -6291,9 +6022,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 -0.262407 3 O d 1 70 0.212769 5 C d -2 25 0.140178 2 O px 39 -0.140178 3 O px 14 0.096185 1 Na d -2 21 0.057421 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.711434D+00 Symmetry=a2 - MO Center= 9.8D-17, 4.5D-15, 1.9D+00, r^2= 9.1D-01 + MO Center= 9.1D-17, 4.4D-15, 1.9D+00, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.970706 5 C d -2 28 0.124625 2 O d -2 @@ -6301,9 +6032,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 0.082596 3 O d 1 56 -0.069011 4 C d -2 21 -0.051995 2 O px 35 0.051995 3 O px 25 0.046461 2 O px 39 -0.046461 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.723947D+00 Symmetry=a1 - MO Center= 1.2D-16, -3.2D-14, -1.6D-01, r^2= 3.0D+00 + MO Center= 8.1D-17, 1.3D-14, -1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.456360 2 O s 38 2.456360 3 O s @@ -6311,9 +6042,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.102362 3 O s 9 -0.941042 1 Na pz 66 -0.924220 5 C s 6 -0.915840 1 Na s 26 0.872274 2 O py 40 -0.872274 3 O py - + Vector 61 Occ=0.000000D+00 E= 1.770512D+00 Symmetry=a1 - MO Center= 1.1D-17, 7.9D-14, 6.0D-01, r^2= 2.0D+00 + MO Center= -2.1D-17, 6.5D-14, 6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.642281 4 C s 66 -1.207207 5 C s @@ -6321,9 +6052,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.793977 4 C pz 48 -0.580316 4 C s 20 0.535108 2 O s 34 0.535108 3 O s 27 -0.411235 2 O pz 41 -0.411235 3 O pz - + Vector 62 Occ=0.000000D+00 E= 1.836700D+00 Symmetry=b2 - MO Center= 2.3D-17, 2.4D-13, 1.1D-01, r^2= 2.0D+00 + MO Center= 1.0D-17, 2.3D-13, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565049 2 O d 0 44 -0.565049 3 O d 0 @@ -6331,9 +6062,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.375014 2 O s 38 -0.375014 3 O s 15 0.302821 1 Na d -1 8 0.279659 1 Na py 22 0.272013 2 O py 36 0.272013 3 O py - + Vector 63 Occ=0.000000D+00 E= 1.863342D+00 Symmetry=a2 - MO Center= 7.3D-16, 3.1D-12, -6.5D-02, r^2= 1.9D+00 + MO Center= 8.3D-16, 3.1D-12, -6.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.546506 2 O d 1 45 -0.546506 3 O d 1 @@ -6341,9 +6072,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.130673 1 Na d -2 25 0.091338 2 O px 39 -0.091338 3 O px 21 -0.057887 2 O px 35 0.057887 3 O px 70 -0.028346 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.876520D+00 Symmetry=b1 - MO Center= -3.6D-18, -3.1D-12, 2.4D-01, r^2= 2.4D+00 + MO Center= -3.8D-17, -3.1D-12, 2.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.614394 2 O d 1 45 0.614394 3 O d 1 @@ -6351,9 +6082,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.218872 3 O d -2 17 0.213813 1 Na d 1 7 -0.144201 1 Na px 67 0.121708 5 C px 59 0.112888 4 C d 1 25 0.109009 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.904819D+00 Symmetry=b2 - MO Center= -7.0D-16, 3.7D-14, 7.8D-02, r^2= 2.5D+00 + MO Center= -7.2D-16, 6.5D-14, 7.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.407331 4 C py 24 3.249152 2 O s @@ -6361,9 +6092,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.146959 2 O s 34 1.146959 3 O s 26 0.741486 2 O py 40 0.741486 3 O py 76 -0.535249 6 H s 78 0.535249 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.943248D+00 Symmetry=a1 - MO Center= 1.4D-16, -8.9D-14, 3.3D-01, r^2= 2.3D+00 + MO Center= 9.0D-17, -1.8D-13, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 -2.238559 4 C pz 52 2.108001 4 C s @@ -6371,9 +6102,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.773524 1 Na pz 66 0.774632 5 C s 6 -0.747337 1 Na s 26 -0.561897 2 O py 40 0.561897 3 O py 30 0.514665 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 2.001829D+00 Symmetry=b2 - MO Center= -9.8D-18, -1.2D-13, 3.1D-01, r^2= 2.2D+00 + MO Center= -4.8D-18, -4.8D-14, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.287592 4 C py 24 1.425568 2 O s @@ -6381,9 +6112,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.627094 2 O pz 41 -0.627094 3 O pz 32 0.463221 2 O d 2 46 -0.463221 3 O d 2 57 -0.419812 4 C d -1 71 0.409818 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.078844D+00 Symmetry=a1 - MO Center= 4.6D-17, -8.4D-14, 1.2D+00, r^2= 2.1D+00 + MO Center= 9.4D-17, -8.8D-14, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.499846 5 C s 55 -1.021466 4 C pz @@ -6391,9 +6122,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.598629 3 O s 62 -0.456796 5 C s 60 -0.414521 4 C d 2 75 -0.394021 6 H s 77 -0.394021 7 H s 69 -0.386121 5 C pz - + Vector 69 Occ=0.000000D+00 E= 2.095356D+00 Symmetry=b1 - MO Center= 4.6D-18, -2.2D-14, 8.5D-01, r^2= 2.3D+00 + MO Center= 2.9D-17, -2.3D-14, 8.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.701338 5 C d 1 53 -0.601326 4 C px @@ -6401,9 +6132,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.394257 2 O d 1 45 -0.394257 3 O d 1 25 0.323924 2 O px 39 0.323924 3 O px 67 0.274606 5 C px 49 -0.245121 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.121810D+00 Symmetry=b2 - MO Center= -3.5D-17, 2.5D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -4.2D-17, 2.8D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.061501 4 C py 24 1.554336 2 O s @@ -6411,9 +6142,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.768875 5 C d -1 75 -0.639247 6 H s 77 0.639247 7 H s 20 -0.504346 2 O s 34 0.504346 3 O s 27 0.466234 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.194703D+00 Symmetry=a1 - MO Center= 7.3D-17, -5.3D-14, 1.3D+00, r^2= 2.0D+00 + MO Center= 5.9D-17, -6.0D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.404582 4 C pz 69 0.815122 5 C pz @@ -6421,9 +6152,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 -0.578693 5 C d 0 24 0.552420 2 O s 38 0.552420 3 O s 60 0.470822 4 C d 2 51 0.340883 4 C pz 75 -0.340453 6 H s - + Vector 72 Occ=0.000000D+00 E= 2.474332D+00 Symmetry=a1 - MO Center= 3.2D-16, -1.6D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.1D-16, -2.4D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.991307 5 C s 52 -2.485310 4 C s @@ -6431,9 +6162,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.859102 5 C d 0 60 0.628278 4 C d 2 58 -0.505714 4 C d 0 48 0.440643 4 C s 51 -0.375893 4 C pz 65 -0.329041 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.509954D+00 Symmetry=b1 - MO Center= -2.0D-16, -3.8D-14, 4.9D-01, r^2= 1.7D+00 + MO Center= -1.9D-16, -3.6D-14, 4.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.890039 4 C d 1 28 -0.595119 2 O d -2 @@ -6441,18 +6172,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.296462 2 O px 39 -0.296462 3 O px 53 0.218859 4 C px 49 0.199513 4 C px 17 -0.075983 1 Na d 1 7 0.067858 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.674223D+00 Symmetry=a2 - MO Center= 5.1D-17, 1.0D-15, 3.0D-01, r^2= 1.6D+00 + MO Center= 7.1D-17, -5.0D-16, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.043681 4 C d -2 28 0.550768 2 O d -2 42 0.550768 3 O d -2 31 -0.427617 2 O d 1 45 0.427617 3 O d 1 25 0.255210 2 O px 39 -0.255210 3 O px 70 -0.109755 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.823814D+00 Symmetry=b2 - MO Center= -1.4D-17, 1.0D-13, 5.3D-01, r^2= 2.1D+00 + MO Center= -5.7D-16, 7.6D-14, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.281844 2 O s 38 -2.281844 3 O s @@ -6460,9 +6191,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.923702 3 O pz 50 0.854295 4 C py 20 -0.837386 2 O s 34 0.837386 3 O s 26 0.812366 2 O py 40 0.812366 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.950124D+00 Symmetry=a1 - MO Center= -9.6D-19, -5.5D-13, 1.5D-01, r^2= 2.2D+00 + MO Center= -5.2D-18, -5.1D-13, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.676883 4 C s 24 2.532831 2 O s @@ -6470,9 +6201,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.464170 2 O py 40 -1.464170 3 O py 48 -1.408685 4 C s 32 -0.724745 2 O d 2 46 -0.724745 3 O d 2 20 -0.706139 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.007692D+00 Symmetry=b2 - MO Center= 5.9D-17, 3.8D-13, 4.6D-01, r^2= 2.1D+00 + MO Center= -1.1D-16, 3.6D-13, 4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.928661 2 O s 38 -1.928661 3 O s @@ -6480,9 +6211,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 57 -1.156522 4 C d -1 26 0.936621 2 O py 40 0.936621 3 O py 32 -0.622165 2 O d 2 46 0.622165 3 O d 2 68 -0.578765 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.120189D+00 Symmetry=a1 - MO Center= -3.0D-17, 4.3D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 3.4D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.133788 4 C s 58 -0.998059 4 C d 0 @@ -6490,7 +6221,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.788077 3 O s 29 -0.748377 2 O d -1 43 0.748377 3 O d -1 27 -0.633456 2 O pz 41 -0.633456 3 O pz 48 0.635530 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -6539,7 +6270,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 Expectation value of S2: -------------------------- = 0.7544 (Exact = 0.7500) - + center of mass -------------- @@ -6547,44 +6278,32 @@ File balance: exchanges= 3 moved= 7 time= 0.0 moments of inertia (a.u.) ------------------ - 694.323610244039 0.000000000000 0.000000000000 - 0.000000000000 545.227040938562 0.000000000000 - 0.000000000000 0.000000000000 149.096569305477 - + 694.323610245171 0.000000000000 0.000000000000 + 0.000000000000 545.227040936034 0.000000000000 + 0.000000000000 0.000000000000 149.096569309137 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 1 0 0 1 -2.338972 -2.409709 0.928135 -0.857398 - + 2 2 0 0 -20.386367 -11.226523 -9.159843 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 0.000000 0.000000 2 0 2 0 -26.358008 -52.565931 -51.446033 77.653956 - 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -5.651000 -155.482429 -141.911108 291.742538 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - + Parallel integral file used 31 records with 0 large values - + General Information ------------------- SCF calculation type: DFT @@ -6602,7 +6321,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -6611,7 +6330,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -6626,7 +6345,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6641,7 +6360,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6650,12 +6369,12 @@ rate(mb/s): 0.00e+00 0.00e+00 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -6674,19 +6393,19 @@ rate(mb/s): 0.00e+00 0.00e+00 5 c 0.000000 0.000000 3.886453 0.000000 0.000000 -0.000280 6 h 0.000000 -1.762742 4.943092 0.000000 -0.000524 0.001846 7 h 0.000000 1.762742 4.943092 0.000000 0.000524 0.001846 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 1.79 | + | CPU | 0.01 | 0.55 | ---------------------------------------- - | WALL | 0.02 | 1.79 | + | WALL | 0.01 | 0.55 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -390.21263754 -6.0D-04 0.00642 0.00228 0.02316 0.07431 14.9 +@ 1 -390.21263754 -6.0D-04 0.00642 0.00228 0.02316 0.07431 5.7 @@ -6695,7 +6414,7 @@ rate(mb/s): 0.00e+00 0.00e+00 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.20335 -0.00508 @@ -6730,27 +6449,27 @@ rate(mb/s): 0.00e+00 0.00e+00 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 -0.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -6765,18 +6484,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -6786,7 +6505,7 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- @@ -6810,7 +6529,7 @@ rate(mb/s): 0.00e+00 0.00e+00 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 107.215 angstrom**2 - molecular volume = 63.675 angstrom**3 + molecular volume = 84.437 angstrom**3 G(cav/disp) = 1.396 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -6831,7 +6550,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6849,7 +6568,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -6858,7 +6577,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -6873,7 +6592,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6888,7 +6607,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6902,16 +6621,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -6919,17 +6638,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -6937,244 +6656,162 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 14.9 - Time prior to 1st pass: 15.0 + + Time after variat. SCF: 5.7 + Time prior to 1st pass: 5.7 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120111 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.207D+05 #integrals = 1.265D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 7 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640547 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1665849625 -5.61D+02 1.76D-03 2.62D-03 15.5 + d= 0,ls=0.0,diis 1 -390.1665849624 -5.61D+02 1.76D-03 2.62D-03 5.9 1.76D-03 2.55D-03 - d= 0,ls=0.0,diis 2 -390.1692529316 -2.67D-03 4.54D-04 1.21D-03 15.7 + d= 0,ls=0.0,diis 2 -390.1692529316 -2.67D-03 4.54D-04 1.21D-03 6.0 4.38D-04 1.15D-03 - d= 0,ls=0.0,diis 3 -390.1696835409 -4.31D-04 1.37D-04 2.31D-04 15.9 + d= 0,ls=0.0,diis 3 -390.1696835409 -4.31D-04 1.37D-04 2.31D-04 6.1 1.33D-04 2.29D-04 - d= 0,ls=0.0,diis 4 -390.1697562598 -7.27D-05 4.76D-05 4.85D-05 16.1 + d= 0,ls=0.0,diis 4 -390.1697562598 -7.27D-05 4.76D-05 4.85D-05 6.1 4.63D-05 4.75D-05 - d= 0,ls=0.0,diis 5 -390.1697741840 -1.79D-05 1.26D-05 1.74D-06 16.3 + d= 0,ls=0.0,diis 5 -390.1697741839 -1.79D-05 1.26D-05 1.74D-06 6.2 1.16D-05 1.52D-06 - d= 0,ls=0.0,diis 6 -390.1697750191 -8.35D-07 1.98D-06 1.52D-08 16.5 + d= 0,ls=0.0,diis 6 -390.1697750191 -8.35D-07 1.98D-06 1.52D-08 6.3 2.00D-06 1.39D-08 - Alternative 1 - -atmefc- energy = 0.323723157561 - -elcefc- energy = -0.403459203017 - -efcefc- energy = 0.039868022728 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.039868022728 - -allefc- energy = -0.079736045456 -0.079736045456 - -ecos - energy = 0.363591180289 - Alternative 2 - -atmefc- energy = 0.323723157561 - -elcefc- energy = -0.403459203017 - -allefc- energy = -0.079736045456 - -solnrg- energy = -0.039868022728 - -ecos - energy = 0.363591180289 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2096430528 -3.99D-02 1.56D-03 2.46D-03 16.8 + d= 0,ls=0.0,diis 1 -390.2096430527 -3.99D-02 1.56D-03 2.46D-03 6.4 1.56D-03 2.42D-03 - Alternative 1 - -atmefc- energy = 0.347024870071 - -elcefc- energy = -0.440460097060 - -efcefc- energy = 0.046717613495 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.046717613495 - -allefc- energy = -0.093435226989 -0.093435226989 - -ecos - energy = 0.393742483565 - Alternative 2 - -atmefc- energy = 0.347024870071 - -elcefc- energy = -0.440460097060 - -allefc- energy = -0.093435226989 - -solnrg- energy = -0.046717613495 - -ecos - energy = 0.393742483565 - d= 0,ls=0.0,diis 2 -390.2127706372 -3.13D-03 3.61D-04 7.85D-04 17.0 + d= 0,ls=0.0,diis 2 -390.2127706371 -3.13D-03 3.61D-04 7.85D-04 6.5 3.44D-04 7.57D-04 - Alternative 1 - -atmefc- energy = 0.336117843091 - -elcefc- energy = -0.428511928136 - -efcefc- energy = 0.046197042523 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.046197042523 - -allefc- energy = -0.092394085045 -0.092394085045 - -ecos - energy = 0.382314885614 - Alternative 2 - -atmefc- energy = 0.336117843091 - -elcefc- energy = -0.428511928136 - -allefc- energy = -0.092394085045 - -solnrg- energy = -0.046197042523 - -ecos - energy = 0.382314885614 - d= 0,ls=0.0,diis 3 -390.2129751304 -2.04D-04 1.40D-04 3.20D-04 17.3 + d= 0,ls=0.0,diis 3 -390.2129751304 -2.04D-04 1.40D-04 3.20D-04 6.6 1.36D-04 3.14D-04 - Alternative 1 - -atmefc- energy = 0.338365435455 - -elcefc- energy = -0.431364584872 - -efcefc- energy = 0.046499574708 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.046499574708 - -allefc- energy = -0.092999149417 -0.092999149417 - -ecos - energy = 0.384865010163 - Alternative 2 - -atmefc- energy = 0.338365435455 - -elcefc- energy = -0.431364584872 - -allefc- energy = -0.092999149417 - -solnrg- energy = -0.046499574708 - -ecos - energy = 0.384865010163 - d= 0,ls=0.0,diis 4 -390.2130818758 -1.07D-04 4.34D-05 3.77D-05 17.5 + d= 0,ls=0.0,diis 4 -390.2130818757 -1.07D-04 4.34D-05 3.77D-05 6.7 4.30D-05 3.73D-05 - Alternative 1 - -atmefc- energy = 0.338875827275 - -elcefc- energy = -0.432008656689 - -efcefc- energy = 0.046566414707 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.046566414707 - -allefc- energy = -0.093132829414 -0.093132829414 - -ecos - energy = 0.385442241982 - Alternative 2 - -atmefc- energy = 0.338875827275 - -elcefc- energy = -0.432008656689 - -allefc- energy = -0.093132829414 - -solnrg- energy = -0.046566414707 - -ecos - energy = 0.385442241982 - d= 0,ls=0.0,diis 5 -390.2130969105 -1.50D-05 9.97D-06 1.10D-06 17.8 + d= 0,ls=0.0,diis 5 -390.2130969105 -1.50D-05 9.97D-06 1.10D-06 6.8 8.67D-06 9.11D-07 - Alternative 1 - -atmefc- energy = 0.338445351826 - -elcefc- energy = -0.431598304570 - -efcefc- energy = 0.046576476372 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.046576476372 - -allefc- energy = -0.093152952744 -0.093152952744 - -ecos - energy = 0.385021828198 - Alternative 2 - -atmefc- energy = 0.338445351826 - -elcefc- energy = -0.431598304570 - -allefc- energy = -0.093152952744 - -solnrg- energy = -0.046576476372 - -ecos - energy = 0.385021828198 - d= 0,ls=0.0,diis 6 -390.2130974247 -5.14D-07 1.36D-06 1.54D-08 18.0 + d= 0,ls=0.0,diis 6 -390.2130974246 -5.14D-07 1.36D-06 1.54D-08 6.9 1.58D-06 1.71D-08 - Total DFT energy = -390.213097424728 - One electron energy = -881.446970195110 - Coulomb energy = 363.191671456797 - Exchange-Corr. energy = -43.346242630332 - Nuclear repulsion energy = 171.003422115718 + Total DFT energy = -390.213097424648 + One electron energy = -881.446970194112 + Coulomb energy = 363.191671456310 + Exchange-Corr. energy = -43.346242630305 + Nuclear repulsion energy = 171.003422115380 - COSMO energy = 0.385021828198 + COSMO energy = 0.385021828079 Numeric. integr. density = 40.999999578600 - Total iterative time = 3.1s + Total iterative time = 1.1s COSMO solvation results ----------------------- - gas phase energy = -390.169775019129 - sol phase energy = -390.213097424728 - (electrostatic) solvation energy = 0.043322405600 ( 27.19 kcal/mol) - + gas phase energy = -390.169775019058 + sol phase energy = -390.213097424648 + (electrostatic) solvation energy = 0.043322405589 ( 27.19 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.843861D+01 Symmetry=a1 - MO Center= -1.2D-23, -2.7D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -1.2D-23, -2.2D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997728 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909535D+01 Symmetry=b2 - MO Center= -1.7D-35, -8.4D-17, -2.3D-02, r^2= 1.3D+00 + MO Center= 2.9D-17, -7.0D-11, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703707 2 O s 33 -0.703707 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909528D+01 Symmetry=a1 - MO Center= 1.4D-20, -2.6D-17, -2.3D-02, r^2= 1.3D+00 + MO Center= -3.8D-21, 7.0D-11, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027817D+01 Symmetry=a1 - MO Center= 6.6D-21, -1.3D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 7.5D-20, -1.9D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995148 4 C s 48 0.036673 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019610D+01 Symmetry=a1 - MO Center= 6.4D-21, -4.0D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 5.9D-22, -1.2D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994989 5 C s 62 0.035451 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.177988D+00 Symmetry=a1 - MO Center= 3.2D-17, 2.2D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= -3.5D-17, -1.5D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026641 1 Na s 1 -0.246111 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.112263D+00 Symmetry=a1 - MO Center= -7.7D-16, 1.3D-16, -1.9D+00, r^2= 4.0D-01 + MO Center= 1.1D-15, 7.4D-16, -1.9D+00, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.974464 1 Na pz 24 0.053784 2 O s 38 0.053784 3 O s 20 0.049030 2 O s 34 0.049030 3 O s 48 0.039746 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.110746D+00 Symmetry=b1 - MO Center= 6.4D-16, 7.5D-18, -1.9D+00, r^2= 2.4D-01 + MO Center= -9.1D-16, 5.5D-17, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995935 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.109752D+00 Symmetry=b2 - MO Center= 4.2D-17, 8.2D-17, -1.9D+00, r^2= 2.5D-01 + MO Center= -8.3D-18, -2.8D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994225 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.027707D+00 Symmetry=a1 - MO Center= -3.5D-17, 5.2D-15, 9.5D-02, r^2= 1.3D+00 + MO Center= -1.5D-18, 1.2D-14, 9.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.278136 2 O s 34 0.278136 3 O s @@ -7182,9 +6819,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.254770 4 C s 5 -0.202188 1 Na pz 47 -0.132699 4 C s 19 -0.128686 2 O s 33 -0.128686 3 O s 22 0.098680 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.363154D-01 Symmetry=b2 - MO Center= 9.6D-32, -5.5D-15, 1.3D-01, r^2= 1.4D+00 + MO Center= 3.2D-16, -1.4D-14, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.336751 2 O s 38 -0.336751 3 O s @@ -7192,9 +6829,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.257221 4 C py 19 -0.151862 2 O s 33 0.151862 3 O s 22 0.076559 2 O py 36 0.076559 3 O py 4 0.054501 1 Na py - + Vector 12 Occ=1.000000D+00 E=-7.146075D-01 Symmetry=a1 - MO Center= -1.7D-16, 9.9D-17, 1.7D+00, r^2= 1.3D+00 + MO Center= 1.5D-18, 1.2D-15, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.377632 5 C s 66 0.375220 5 C s @@ -7202,9 +6839,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.121199 4 C s 75 0.121072 6 H s 77 0.121072 7 H s 24 -0.112240 2 O s 38 -0.112240 3 O s 20 -0.093751 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.129512D-01 Symmetry=a1 - MO Center= -1.2D-16, 4.5D-15, 1.2D+00, r^2= 2.7D+00 + MO Center= -9.7D-17, 2.0D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.310440 5 C pz 48 -0.270169 4 C s @@ -7212,9 +6849,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 0.221031 3 O s 20 0.143578 2 O s 34 0.143578 3 O s 22 -0.132883 2 O py 36 0.132883 3 O py 66 0.133409 5 C s - + Vector 14 Occ=1.000000D+00 E=-4.441639D-01 Symmetry=b2 - MO Center= -5.8D-31, 4.9D-16, 1.4D+00, r^2= 2.8D+00 + MO Center= 1.0D-31, -8.9D-17, 1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.368007 5 C py 50 0.223409 4 C py @@ -7222,9 +6859,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.172171 2 O pz 37 0.172171 3 O pz 68 0.170688 5 C py 24 0.165814 2 O s 38 -0.165814 3 O s 22 -0.127932 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.377365D-01 Symmetry=a1 - MO Center= -2.1D-16, 8.3D-15, 5.1D-01, r^2= 2.4D+00 + MO Center= -1.7D-15, 3.8D-15, 5.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.341614 4 C pz 22 -0.304179 2 O py @@ -7232,18 +6869,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.205634 2 O s 38 0.205634 3 O s 26 -0.176904 2 O py 40 0.176904 3 O py 69 -0.125959 5 C pz 20 0.114006 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.084184D-01 Symmetry=b1 - MO Center= 3.5D-16, 5.5D-15, 3.9D-01, r^2= 1.7D+00 + MO Center= 1.8D-15, 6.7D-15, 3.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.366302 4 C px 21 0.304844 2 O px 35 0.304844 3 O px 25 0.187875 2 O px 39 0.187875 3 O px 53 0.186675 4 C px 63 0.167446 5 C px 67 0.101771 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.897003D-01 Symmetry=b2 - MO Center= 8.3D-30, -1.2D-14, 8.6D-01, r^2= 3.1D+00 + MO Center= -6.2D-16, -4.6D-15, 8.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.291645 4 C py 64 -0.280821 5 C py @@ -7251,9 +6888,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.190496 2 O pz 37 0.190496 3 O pz 75 0.160379 6 H s 77 -0.160379 7 H s 76 0.152560 6 H s 78 -0.152560 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.674368D-01 Symmetry=a1 - MO Center= -3.5D-17, 1.9D-14, 2.2D-01, r^2= 2.3D+00 + MO Center= -1.7D-16, 1.7D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403096 2 O pz 37 0.403096 3 O pz @@ -7261,17 +6898,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.242306 5 C pz 66 -0.235148 5 C s 6 -0.184018 1 Na s 51 -0.128801 4 C pz 69 0.114488 5 C pz 76 0.099263 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.644731D-01 Symmetry=a2 - MO Center= -8.2D-17, -1.4D-15, -1.2D-02, r^2= 1.8D+00 + MO Center= 1.7D-15, -1.8D-14, -1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456719 2 O px 35 -0.456719 3 O px 25 0.356453 2 O px 39 -0.356453 3 O px 56 -0.041119 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.441773D-01 Symmetry=b2 - MO Center= 2.0D-17, -2.2D-14, 7.4D-02, r^2= 2.1D+00 + MO Center= -1.3D-15, -1.7D-14, 7.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.333740 2 O pz 37 0.333740 3 O pz @@ -7279,9 +6916,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.261722 2 O py 40 0.261722 3 O py 27 -0.226333 2 O pz 41 0.226333 3 O pz 54 0.148584 4 C py 64 -0.073767 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.324345D-01 Symmetry=b1 - MO Center= -4.0D-17, -4.8D-15, 1.7D+00, r^2= 1.9D+00 + MO Center= -3.7D-16, 9.2D-15, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.552528 5 C px 67 0.471258 5 C px @@ -7289,9 +6926,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.151886 2 O px 39 -0.151886 3 O px 7 -0.046284 1 Na px 59 -0.031588 4 C d 1 49 0.031155 4 C px - + Vector 22 Occ=0.000000D+00 E=-3.490926D-03 Symmetry=a1 - MO Center= -1.0D-16, -1.1D-16, -2.2D+00, r^2= 9.1D+00 + MO Center= -4.5D-16, 1.0D-14, -2.2D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.156228 1 Na s 66 -0.199051 5 C s @@ -7299,17 +6936,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.132152 3 O s 9 -0.112161 1 Na pz 6 -0.108784 1 Na s 23 0.065086 2 O pz 37 0.065086 3 O pz 20 -0.060537 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.854890D-02 Symmetry=b1 - MO Center= -6.8D-15, 6.1D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= 2.4D-15, 6.4D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.021848 1 Na px 49 -0.156958 4 C px 53 -0.156472 4 C px 3 -0.058617 1 Na px 67 0.052110 5 C px 7 -0.029722 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.927863D-02 Symmetry=b2 - MO Center= 3.5D-17, 2.2D-14, -2.1D+00, r^2= 1.5D+01 + MO Center= -3.4D-16, -1.7D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.091440 1 Na py 24 0.112856 2 O s @@ -7317,9 +6954,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 0.052965 4 C py 26 -0.052189 2 O py 40 -0.052189 3 O py 22 -0.049728 2 O py 36 -0.049728 3 O py 20 0.048689 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.483597D-02 Symmetry=a1 - MO Center= 6.0D-15, -1.8D-14, -1.6D+00, r^2= 1.6D+01 + MO Center= -5.0D-15, 1.8D-14, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.226259 1 Na pz 10 0.465165 1 Na s @@ -7327,9 +6964,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.244961 1 Na pz 24 -0.172892 2 O s 38 -0.172892 3 O s 55 -0.130671 4 C pz 69 -0.098846 5 C pz 76 0.094129 6 H s - + Vector 26 Occ=0.000000D+00 E= 8.161064D-02 Symmetry=b1 - MO Center= -8.5D-16, 5.7D-16, 5.0D-01, r^2= 2.7D+00 + MO Center= -8.8D-16, 1.5D-15, 5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.634301 4 C px 49 0.574237 4 C px @@ -7337,9 +6974,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.341766 3 O px 21 -0.299073 2 O px 35 -0.299073 3 O px 11 0.263790 1 Na px 63 -0.229450 5 C px 7 -0.164683 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.339769D-01 Symmetry=a1 - MO Center= 5.4D-16, -5.3D-15, -3.0D+00, r^2= 9.3D+00 + MO Center= 2.7D-15, 4.8D-13, -3.0D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.958173 1 Na s 10 -1.688163 1 Na s @@ -7347,9 +6984,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.123923 5 C s 52 0.089750 4 C s 5 0.083631 1 Na pz 76 -0.079748 6 H s 78 -0.079748 7 H s 23 0.073619 2 O pz - + Vector 28 Occ=0.000000D+00 E= 1.500009D-01 Symmetry=a1 - MO Center= -1.5D-17, -2.4D-17, 2.4D+00, r^2= 4.6D+00 + MO Center= 3.1D-16, 3.2D-13, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.833092 5 C s 76 -1.409665 6 H s @@ -7357,9 +6994,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.361366 1 Na s 13 0.261351 1 Na pz 65 0.241350 5 C pz 6 -0.193354 1 Na s 62 0.177105 5 C s 61 -0.122315 5 C s - + Vector 29 Occ=0.000000D+00 E= 1.675334D-01 Symmetry=b2 - MO Center= -3.7D-16, 6.7D-15, 1.1D+00, r^2= 9.0D+00 + MO Center= -1.0D-15, -7.7D-13, 1.1D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.294346 6 H s 78 -1.294346 7 H s @@ -7367,9 +7004,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.454045 1 Na py 64 0.343612 5 C py 54 -0.158328 4 C py 4 -0.127147 1 Na py 50 0.106418 4 C py 24 0.071702 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.781399D-01 Symmetry=b1 - MO Center= 1.2D-15, 2.3D-16, -1.9D+00, r^2= 7.8D+00 + MO Center= -1.1D-15, 7.9D-16, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.383433 1 Na px 11 -0.858001 1 Na px @@ -7377,9 +7014,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.102553 3 O px 21 -0.096060 2 O px 35 -0.096060 3 O px 53 0.058959 4 C px 63 0.040676 5 C px 49 0.029616 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.010789D-01 Symmetry=b2 - MO Center= 3.4D-16, 5.3D-16, -6.4D-01, r^2= 1.1D+01 + MO Center= 1.2D-15, 3.9D-15, -6.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.207422 1 Na py 76 -0.965359 6 H s @@ -7387,9 +7024,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.714429 1 Na py 64 -0.261452 5 C py 4 -0.179313 1 Na py 24 0.169161 2 O s 38 -0.169161 3 O s 54 0.140392 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.319761D-01 Symmetry=a1 - MO Center= -9.8D-16, -1.1D-14, -6.8D-01, r^2= 8.1D+00 + MO Center= -4.1D-16, -3.7D-14, -6.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.460609 1 Na pz 52 1.457007 4 C s @@ -7397,9 +7034,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.994144 4 C pz 6 0.939660 1 Na s 13 -0.699153 1 Na pz 10 -0.522354 1 Na s 24 -0.373360 2 O s 38 -0.373360 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.809236D-01 Symmetry=a1 - MO Center= 5.0D-16, 1.3D-16, 6.7D-01, r^2= 5.9D+00 + MO Center= 9.3D-16, 3.4D-15, 6.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.721389 4 C s 69 1.831442 5 C pz @@ -7407,9 +7044,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.811865 1 Na pz 6 -0.539230 1 Na s 76 -0.413162 6 H s 78 -0.413162 7 H s 13 0.377062 1 Na pz 27 -0.364332 2 O pz - + Vector 34 Occ=0.000000D+00 E= 3.759122D-01 Symmetry=a1 - MO Center= 6.1D-18, 1.1D-15, -1.1D-01, r^2= 3.6D+00 + MO Center= 4.3D-16, 2.7D-15, -1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.925546 4 C pz 52 -1.538732 4 C s @@ -7417,9 +7054,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.973644 5 C s 69 0.958893 5 C pz 26 0.773837 2 O py 40 -0.773837 3 O py 51 0.415780 4 C pz 9 0.322487 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.840508D-01 Symmetry=b2 - MO Center= -1.6D-17, -2.4D-15, 6.7D-01, r^2= 4.6D+00 + MO Center= 3.5D-16, -5.8D-15, 6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.588647 4 C py 24 1.562785 2 O s @@ -7427,17 +7064,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.779589 6 H s 78 0.779589 7 H s 26 0.490383 2 O py 40 0.490383 3 O py 27 0.468319 2 O pz 41 -0.468319 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.148055D-01 Symmetry=a2 - MO Center= 1.0D-16, 7.9D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= 2.0D-17, 8.8D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.999023 1 Na d -2 21 0.100088 2 O px 35 -0.100088 3 O px 25 0.029301 2 O px 39 -0.029301 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.205276D-01 Symmetry=b1 - MO Center= 4.3D-15, 3.8D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 3.0D-16, 3.5D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.968725 1 Na d 1 53 -0.246288 4 C px @@ -7445,9 +7082,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.139993 3 O px 25 0.111977 2 O px 39 0.111977 3 O px 67 0.071512 5 C px 63 -0.036117 5 C px 31 -0.028925 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.225742D-01 Symmetry=a1 - MO Center= -3.4D-15, -4.5D-15, -1.5D+00, r^2= 4.2D+00 + MO Center= -3.3D-15, -2.1D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.922208 1 Na d 2 55 0.816709 4 C pz @@ -7455,9 +7092,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.371174 2 O s 38 0.371174 3 O s 26 0.263447 2 O py 40 -0.263447 3 O py 51 0.260841 4 C pz 16 0.251306 1 Na d 0 - + Vector 39 Occ=0.000000D+00 E= 5.383403D-01 Symmetry=b1 - MO Center= 1.1D-16, 8.3D-17, 1.9D+00, r^2= 2.5D+00 + MO Center= -3.1D-16, 4.0D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.014093 5 C px 63 0.981523 5 C px @@ -7465,9 +7102,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 11 0.151938 1 Na px 17 -0.092428 1 Na d 1 7 -0.059626 1 Na px 21 0.046143 2 O px 35 0.046143 3 O px 73 0.027020 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.485354D-01 Symmetry=b2 - MO Center= -1.6D-16, -1.4D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -8.3D-17, -2.3D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.216835 1 Na d -1 54 -0.967377 4 C py @@ -7475,9 +7112,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.431972 3 O pz 23 -0.239451 2 O pz 37 0.239451 3 O pz 76 0.204414 6 H s 78 -0.204414 7 H s 24 -0.167358 2 O s - + Vector 41 Occ=0.000000D+00 E= 5.725123D-01 Symmetry=a1 - MO Center= 7.7D-17, 3.9D-14, 2.1D-01, r^2= 6.7D+00 + MO Center= -1.1D-15, 4.1D-14, 2.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.432537 5 C pz 9 1.004984 1 Na pz @@ -7485,9 +7122,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 0.840416 1 Na s 52 0.741455 4 C s 65 -0.562085 5 C pz 66 -0.475168 5 C s 48 -0.384402 4 C s 18 -0.339837 1 Na d 2 - + Vector 42 Occ=0.000000D+00 E= 5.845488D-01 Symmetry=a1 - MO Center= -2.9D-16, 4.4D-15, 5.3D-01, r^2= 4.7D+00 + MO Center= 9.0D-16, 9.5D-15, 5.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.008403 5 C pz 52 0.924981 4 C s @@ -7495,9 +7132,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 51 -0.615187 4 C pz 9 -0.531906 1 Na pz 6 -0.387951 1 Na s 55 0.294893 4 C pz 27 -0.260851 2 O pz 41 -0.260851 3 O pz - + Vector 43 Occ=0.000000D+00 E= 6.425980D-01 Symmetry=b2 - MO Center= -2.5D-16, 1.5D-14, 6.0D-01, r^2= 1.7D+00 + MO Center= -3.6D-16, 1.6D-14, 6.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 -1.120246 4 C py 50 1.049476 4 C py @@ -7505,9 +7142,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 68 -0.278801 5 C py 22 0.251338 2 O py 36 0.251338 3 O py 76 -0.218693 6 H s 78 0.218693 7 H s 57 0.132534 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.647794D-01 Symmetry=b1 - MO Center= -2.9D-16, -7.9D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= 7.5D-16, -1.0D-15, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.660105 4 C px 49 -0.914557 4 C px @@ -7515,9 +7152,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 63 0.379782 5 C px 25 -0.203022 2 O px 39 -0.203022 3 O px 7 -0.189182 1 Na px 28 -0.051790 2 O d -2 42 0.051790 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.894147D-01 Symmetry=a1 - MO Center= 6.3D-17, -1.8D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= -2.3D-15, -2.4D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.298792 4 C s 66 1.027152 5 C s @@ -7525,9 +7162,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.433739 6 H s 77 -0.433739 7 H s 65 0.314983 5 C pz 16 -0.296939 1 Na d 0 10 -0.259845 1 Na s 13 -0.241459 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.300854D-01 Symmetry=b2 - MO Center= 1.1D-17, 4.6D-15, 2.1D+00, r^2= 3.0D+00 + MO Center= 3.1D-16, 2.5D-14, 2.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.556473 5 C py 54 -2.546436 4 C py @@ -7535,9 +7172,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.151975 5 C py 24 -1.120410 2 O s 38 1.120410 3 O s 27 -0.409953 2 O pz 41 0.409953 3 O pz 26 -0.317447 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.048815D-01 Symmetry=a1 - MO Center= 6.6D-17, 9.2D-14, 8.5D-01, r^2= 4.6D+00 + MO Center= 1.4D-16, 2.2D-14, 8.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.491958 4 C s 55 -1.946810 4 C pz @@ -7545,9 +7182,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -1.088833 1 Na s 66 1.070420 5 C s 24 -0.982991 2 O s 38 -0.982991 3 O s 76 -0.792864 6 H s 78 -0.792864 7 H s - + Vector 48 Occ=0.000000D+00 E= 9.320448D-01 Symmetry=a1 - MO Center= -1.7D-17, -6.2D-13, 8.4D-01, r^2= 5.4D+00 + MO Center= 4.7D-16, -1.9D-12, 8.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.553410 4 C pz 69 1.523951 5 C pz @@ -7555,9 +7192,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.892699 6 H s 78 -0.892699 7 H s 16 0.818372 1 Na d 0 62 -0.784612 5 C s 51 -0.666561 4 C pz 66 -0.636278 5 C s - + Vector 49 Occ=0.000000D+00 E= 9.419342D-01 Symmetry=b2 - MO Center= 1.4D-15, 5.1D-13, 7.2D-01, r^2= 5.0D+00 + MO Center= -6.5D-16, 2.7D-12, 7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.869269 4 C py 26 0.919254 2 O py @@ -7565,9 +7202,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.829579 3 O s 68 -0.790589 5 C py 75 -0.541781 6 H s 77 0.541781 7 H s 27 0.506853 2 O pz 41 -0.506853 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.561230D-01 Symmetry=a1 - MO Center= 2.6D-17, 3.8D-14, 4.6D-01, r^2= 4.4D+00 + MO Center= 1.5D-14, -8.2D-13, 4.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.058238 4 C s 66 -2.228968 5 C s @@ -7575,18 +7212,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 1.040784 5 C s 24 -0.778150 2 O s 38 -0.778150 3 O s 76 0.590146 6 H s 78 0.590146 7 H s 22 0.549302 2 O py - + Vector 51 Occ=0.000000D+00 E= 9.861155D-01 Symmetry=a2 - MO Center= -1.2D-15, -1.2D-15, -3.1D-02, r^2= 2.7D+00 + MO Center= 2.3D-16, -3.1D-14, -3.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.809634 2 O px 39 -0.809634 3 O px 21 -0.676393 2 O px 35 0.676393 3 O px 14 0.231386 1 Na d -2 70 -0.050360 5 C d -2 28 -0.032402 2 O d -2 42 -0.032402 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.074521D+00 Symmetry=b2 - MO Center= -5.8D-17, 1.2D-13, 8.9D-01, r^2= 3.7D+00 + MO Center= 5.8D-18, -2.5D-16, 8.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.303151 4 C py 68 -1.678009 5 C py @@ -7594,9 +7231,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.606345 6 H s 77 0.606345 7 H s 26 -0.491753 2 O py 40 -0.491753 3 O py 22 0.404913 2 O py 36 0.404913 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.085522D+00 Symmetry=a1 - MO Center= -1.1D-16, -1.3D-13, 1.1D+00, r^2= 4.0D+00 + MO Center= 9.5D-15, -2.4D-14, 1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.173226 5 C s 55 -4.845635 4 C pz @@ -7604,9 +7241,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.432905 5 C s 48 1.013314 4 C s 9 -0.969017 1 Na pz 6 -0.931345 1 Na s 26 -0.810870 2 O py 40 0.810870 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.112352D+00 Symmetry=b1 - MO Center= -1.2D-17, 2.0D-15, -4.2D-02, r^2= 3.0D+00 + MO Center= -1.8D-14, 3.1D-14, -4.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.068129 2 O px 39 1.068129 3 O px @@ -7614,9 +7251,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.662350 3 O px 17 0.273940 1 Na d 1 7 -0.220630 1 Na px 67 0.136834 5 C px 49 0.102470 4 C px 28 -0.063502 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.176074D+00 Symmetry=a1 - MO Center= 4.0D-17, -2.7D-14, 1.2D-01, r^2= 3.5D+00 + MO Center= -8.6D-16, -3.0D-15, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.269064 4 C s 27 -1.296736 2 O pz @@ -7624,9 +7261,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -0.798031 1 Na s 9 -0.705385 1 Na pz 24 -0.611054 2 O s 38 -0.611054 3 O s 23 0.594443 2 O pz 37 0.594443 3 O pz - + Vector 56 Occ=0.000000D+00 E= 1.329842D+00 Symmetry=b2 - MO Center= -5.3D-17, 2.1D-14, -1.7D-01, r^2= 3.8D+00 + MO Center= -2.2D-17, 5.6D-16, -1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.490115 2 O pz 41 -1.490115 3 O pz @@ -7634,9 +7271,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.721149 1 Na d -1 23 -0.652580 2 O pz 37 0.652580 3 O pz 24 0.475115 2 O s 38 -0.475115 3 O s 68 0.471739 5 C py - + Vector 57 Occ=0.000000D+00 E= 1.377482D+00 Symmetry=b1 - MO Center= 1.5D-17, 7.3D-14, 9.6D-01, r^2= 1.6D+00 + MO Center= 5.1D-17, 7.1D-14, 9.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.607310 4 C d 1 73 -0.538927 5 C d 1 @@ -7644,9 +7281,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.224837 3 O d -2 17 0.138259 1 Na d 1 25 -0.113325 2 O px 39 -0.113325 3 O px 63 0.113669 5 C px 49 -0.110918 4 C px - + Vector 58 Occ=0.000000D+00 E= 1.443311D+00 Symmetry=a2 - MO Center= 5.7D-17, -1.4D-14, 3.9D-01, r^2= 1.6D+00 + MO Center= 1.0D-16, -1.3D-14, 3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.595586 4 C d -2 28 -0.286151 2 O d -2 @@ -7654,9 +7291,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 0.257470 2 O d 1 45 -0.257470 3 O d 1 25 0.143769 2 O px 39 -0.143769 3 O px 14 0.094280 1 Na d -2 21 0.049127 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.651887D+00 Symmetry=a2 - MO Center= -1.3D-17, 6.0D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 5.0D-17, 5.5D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.955924 5 C d -2 28 0.136138 2 O d -2 @@ -7664,9 +7301,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.101770 2 O d 1 45 0.101770 3 O d 1 21 -0.057022 2 O px 35 0.057022 3 O px 25 0.038606 2 O px 39 -0.038606 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.717618D+00 Symmetry=a1 - MO Center= 1.3D-16, -2.8D-14, -5.8D-02, r^2= 3.1D+00 + MO Center= 1.3D-16, -2.6D-14, -5.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.249001 2 O s 38 2.249001 3 O s @@ -7674,9 +7311,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.011961 3 O s 9 -0.933983 1 Na pz 6 -0.899473 1 Na s 66 -0.852106 5 C s 26 0.802799 2 O py 40 -0.802799 3 O py - + Vector 61 Occ=0.000000D+00 E= 1.760524D+00 Symmetry=a1 - MO Center= -6.6D-17, 5.8D-14, 5.5D-01, r^2= 2.1D+00 + MO Center= 1.6D-16, 6.9D-14, 5.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.617281 4 C s 24 -1.398145 2 O s @@ -7684,9 +7321,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 0.675269 2 O s 34 0.675269 3 O s 48 -0.513254 4 C s 55 0.497942 4 C pz 26 -0.484797 2 O py 40 0.484797 3 O py - + Vector 62 Occ=0.000000D+00 E= 1.834154D+00 Symmetry=b2 - MO Center= 3.1D-17, 2.4D-13, 1.1D-01, r^2= 2.0D+00 + MO Center= 7.1D-17, 2.5D-13, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.566954 2 O d 0 44 -0.566954 3 O d 0 @@ -7694,9 +7331,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 0.289483 1 Na d -1 22 0.271620 2 O py 36 0.271620 3 O py 8 0.266059 1 Na py 24 0.235147 2 O s 38 -0.235147 3 O s - + Vector 63 Occ=0.000000D+00 E= 1.858306D+00 Symmetry=a2 - MO Center= 8.4D-16, 1.3D-11, -6.5D-02, r^2= 1.9D+00 + MO Center= 7.3D-16, 1.3D-11, -6.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.545690 2 O d 1 45 -0.545690 3 O d 1 @@ -7704,9 +7341,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.127298 1 Na d -2 25 0.088874 2 O px 39 -0.088874 3 O px 21 -0.056671 2 O px 35 0.056671 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.861320D+00 Symmetry=b1 - MO Center= -1.0D-17, -1.3D-11, 2.9D-01, r^2= 2.4D+00 + MO Center= -3.3D-17, -1.3D-11, 2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.587478 2 O d 1 45 0.587478 3 O d 1 @@ -7714,9 +7351,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.245814 3 O d -2 17 0.210554 1 Na d 1 59 0.155881 4 C d 1 7 -0.140462 1 Na px 67 0.140944 5 C px 53 -0.128260 4 C px - + Vector 65 Occ=0.000000D+00 E= 1.900190D+00 Symmetry=b2 - MO Center= -7.3D-16, 1.3D-13, 7.5D-02, r^2= 2.6D+00 + MO Center= -7.2D-16, 3.7D-14, 7.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.390133 4 C py 24 3.236419 2 O s @@ -7724,9 +7361,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.143388 2 O s 34 1.143388 3 O s 26 0.738333 2 O py 40 0.738333 3 O py 76 -0.525323 6 H s 78 0.525323 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.938879D+00 Symmetry=a1 - MO Center= 5.0D-17, -1.7D-13, 3.8D-01, r^2= 2.4D+00 + MO Center= 9.9D-17, -1.4D-13, 3.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.287679 4 C pz 52 -2.046937 4 C s @@ -7734,9 +7371,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.896180 5 C s 9 0.777766 1 Na pz 6 0.744057 1 Na s 26 0.560681 2 O py 40 -0.560681 3 O py 30 -0.499002 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.996826D+00 Symmetry=b2 - MO Center= 1.8D-17, 3.9D-14, 3.2D-01, r^2= 2.2D+00 + MO Center= -1.5D-17, 4.5D-14, 3.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.268208 4 C py 24 1.411125 2 O s @@ -7744,9 +7381,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.619914 2 O pz 41 -0.619914 3 O pz 32 0.461694 2 O d 2 46 -0.461694 3 O d 2 57 -0.423104 4 C d -1 71 0.419452 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.032279D+00 Symmetry=a1 - MO Center= 1.0D-16, -2.1D-13, 1.3D+00, r^2= 2.3D+00 + MO Center= 8.5D-17, -1.9D-13, 1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.623218 5 C s 55 -0.993095 4 C pz @@ -7754,9 +7391,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.582482 3 O s 75 -0.444097 6 H s 77 -0.444097 7 H s 62 -0.439328 5 C s 69 -0.433948 5 C pz 60 -0.298934 4 C d 2 - + Vector 69 Occ=0.000000D+00 E= 2.067596D+00 Symmetry=b1 - MO Center= 2.6D-17, -2.6D-14, 7.8D-01, r^2= 2.3D+00 + MO Center= 9.1D-18, -2.6D-14, 7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.670020 5 C d 1 53 -0.588058 4 C px @@ -7764,9 +7401,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 28 0.379298 2 O d -2 42 -0.379298 3 O d -2 25 0.308235 2 O px 39 0.308235 3 O px 67 0.269356 5 C px 59 0.236334 4 C d 1 - + Vector 70 Occ=0.000000D+00 E= 2.114813D+00 Symmetry=b2 - MO Center= -4.5D-17, 2.8D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -6.0D-17, 3.0D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.067360 4 C py 24 1.554339 2 O s @@ -7774,9 +7411,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.763715 5 C d -1 75 -0.639821 6 H s 77 0.639821 7 H s 20 -0.501218 2 O s 34 0.501218 3 O s 27 0.469893 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.182933D+00 Symmetry=a1 - MO Center= 6.4D-17, -6.4D-14, 1.2D+00, r^2= 2.0D+00 + MO Center= 5.8D-17, -5.8D-14, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.462982 4 C pz 66 -0.868429 5 C s @@ -7784,9 +7421,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 0.599215 3 O s 72 -0.587653 5 C d 0 74 -0.550421 5 C d 2 60 0.522811 4 C d 2 48 0.349447 4 C s 51 0.329134 4 C pz - + Vector 72 Occ=0.000000D+00 E= 2.452800D+00 Symmetry=a1 - MO Center= 2.8D-16, -3.6D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 2.8D-16, -3.0D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.934765 5 C s 52 -2.501504 4 C s @@ -7794,9 +7431,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.847266 5 C d 0 60 0.638178 4 C d 2 58 -0.523981 4 C d 0 48 0.465038 4 C s 51 -0.379933 4 C pz 65 -0.339944 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.495756D+00 Symmetry=b1 - MO Center= -1.9D-16, -3.5D-14, 4.5D-01, r^2= 1.7D+00 + MO Center= -2.0D-16, -3.7D-14, 4.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.888014 4 C d 1 28 -0.604587 2 O d -2 @@ -7804,18 +7441,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.303515 2 O px 39 -0.303515 3 O px 53 0.235928 4 C px 49 0.202862 4 C px 17 -0.075020 1 Na d 1 7 0.066418 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.666519D+00 Symmetry=a2 - MO Center= 7.5D-17, -3.5D-15, 3.0D-01, r^2= 1.6D+00 + MO Center= 8.3D-17, -9.1D-16, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.040438 4 C d -2 28 0.547780 2 O d -2 42 0.547780 3 O d -2 31 -0.425975 2 O d 1 45 0.425975 3 O d 1 25 0.254132 2 O px 39 -0.254132 3 O px 70 -0.104439 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.812234D+00 Symmetry=b2 - MO Center= -1.9D-17, 8.8D-14, 5.4D-01, r^2= 2.1D+00 + MO Center= -9.4D-18, 1.0D-13, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.253550 2 O s 38 -2.253550 3 O s @@ -7823,9 +7460,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.914861 3 O pz 50 0.840511 4 C py 20 -0.830828 2 O s 34 0.830828 3 O s 26 0.800921 2 O py 40 0.800921 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.942397D+00 Symmetry=a1 - MO Center= -7.5D-18, -5.3D-13, 1.5D-01, r^2= 2.2D+00 + MO Center= -3.2D-18, -6.3D-13, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.657977 4 C s 24 2.507339 2 O s @@ -7833,9 +7470,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.449301 2 O py 40 -1.449301 3 O py 48 -1.373276 4 C s 32 -0.719456 2 O d 2 46 -0.719456 3 O d 2 20 -0.705985 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.003738D+00 Symmetry=b2 - MO Center= 6.0D-17, 3.8D-13, 4.5D-01, r^2= 2.1D+00 + MO Center= 3.4D-17, 4.4D-13, 4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.948322 2 O s 38 -1.948322 3 O s @@ -7843,9 +7480,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 57 -1.154546 4 C d -1 26 0.940147 2 O py 40 0.940147 3 O py 32 -0.619843 2 O d 2 46 0.619843 3 O d 2 68 -0.589336 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.113065D+00 Symmetry=a1 - MO Center= -2.9D-17, 3.3D-14, 3.4D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 4.9D-14, 3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.152265 4 C s 58 -0.987993 4 C d 0 @@ -7853,69 +7490,69 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.809316 3 O s 29 -0.749714 2 O d -1 43 0.749714 3 O d -1 27 -0.634235 2 O pz 41 -0.634235 3 O pz 48 0.635300 4 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.843861D+01 Symmetry=a1 - MO Center= -1.2D-23, 4.4D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -1.2D-23, -3.3D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997728 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909334D+01 Symmetry=b2 - MO Center= 1.1D-17, 4.5D-10, -2.3D-02, r^2= 1.3D+00 + MO Center= -1.9D-36, -3.8D-17, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703721 2 O s 33 -0.703721 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909327D+01 Symmetry=a1 - MO Center= 2.8D-28, -4.5D-10, -2.3D-02, r^2= 1.3D+00 + MO Center= -1.1D-20, 4.1D-16, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703685 2 O s 33 0.703685 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027926D+01 Symmetry=a1 - MO Center= 4.4D-20, -1.2D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 1.9D-20, -1.7D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995134 4 C s 48 0.036783 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018327D+01 Symmetry=a1 - MO Center= 4.3D-21, 1.2D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 4.3D-21, 2.7D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995211 5 C s 62 0.033808 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.177986D+00 Symmetry=a1 - MO Center= -4.9D-18, -2.3D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= -1.3D-17, -5.1D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026642 1 Na s 1 -0.246111 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.112156D+00 Symmetry=a1 - MO Center= 1.5D-16, -4.9D-16, -1.9D+00, r^2= 3.9D-01 + MO Center= 2.7D-17, 7.0D-16, -1.9D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.975864 1 Na pz 24 0.051663 2 O s 38 0.051663 3 O s 20 0.046742 2 O s 34 0.046742 3 O s 48 0.038432 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.110710D+00 Symmetry=b1 - MO Center= -1.6D-16, 7.1D-18, -1.9D+00, r^2= 2.4D-01 + MO Center= 2.7D-17, 1.1D-17, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995932 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.109751D+00 Symmetry=b2 - MO Center= -2.0D-17, 4.2D-17, -1.9D+00, r^2= 2.5D-01 + MO Center= -4.1D-17, -6.1D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994287 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.024342D+00 Symmetry=a1 - MO Center= 2.2D-17, -4.4D-16, 9.8D-02, r^2= 1.2D+00 + MO Center= -3.3D-17, -2.9D-15, 9.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.276771 2 O s 34 0.276771 3 O s @@ -7923,9 +7560,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.257838 4 C s 5 -0.195455 1 Na pz 47 -0.133810 4 C s 19 -0.128437 2 O s 33 -0.128437 3 O s 22 0.099503 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.318697D-01 Symmetry=b2 - MO Center= 6.1D-16, 6.9D-16, 1.3D-01, r^2= 1.4D+00 + MO Center= -6.7D-32, 2.8D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.335351 2 O s 38 -0.335351 3 O s @@ -7933,9 +7570,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.259939 4 C py 19 -0.151424 2 O s 33 0.151424 3 O s 22 0.077045 2 O py 36 0.077045 3 O py 4 0.053297 1 Na py - + Vector 12 Occ=1.000000D+00 E=-6.818074D-01 Symmetry=a1 - MO Center= -3.3D-18, 1.7D-16, 1.7D+00, r^2= 1.4D+00 + MO Center= -1.6D-16, 1.1D-15, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.356674 5 C s 66 0.310599 5 C s @@ -7943,9 +7580,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.140918 4 C s 75 0.126946 6 H s 77 0.126946 7 H s 24 -0.117300 2 O s 38 -0.117300 3 O s 52 0.109467 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.050163D-01 Symmetry=a1 - MO Center= -9.9D-17, 3.5D-15, 1.2D+00, r^2= 2.8D+00 + MO Center= 9.3D-18, 1.5D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.290080 5 C pz 48 0.270558 4 C s @@ -7953,9 +7590,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.226423 3 O s 20 -0.144673 2 O s 34 -0.144673 3 O s 22 0.143408 2 O py 36 -0.143408 3 O py 75 -0.142391 6 H s - + Vector 14 Occ=1.000000D+00 E=-4.375877D-01 Symmetry=b2 - MO Center= 2.4D-31, 2.4D-16, 1.2D+00, r^2= 2.9D+00 + MO Center= -4.2D-16, 1.5D-13, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.339054 5 C py 50 0.240839 4 C py @@ -7963,9 +7600,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.179112 2 O s 38 -0.179112 3 O s 75 -0.174501 6 H s 77 0.174501 7 H s 68 0.145691 5 C py 22 -0.141484 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.339478D-01 Symmetry=a1 - MO Center= -1.6D-16, 4.2D-15, 5.6D-01, r^2= 2.4D+00 + MO Center= 6.5D-19, -1.5D-13, 5.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.348507 4 C pz 22 -0.298519 2 O py @@ -7973,18 +7610,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.199935 2 O s 38 0.199935 3 O s 26 -0.174624 2 O py 40 0.174624 3 O py 69 -0.124944 5 C pz 20 0.109343 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.948704D-01 Symmetry=b1 - MO Center= 1.7D-17, -1.7D-15, 2.8D-01, r^2= 1.5D+00 + MO Center= 2.2D-16, 4.5D-15, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382561 4 C px 21 0.311567 2 O px 35 0.311567 3 O px 53 0.204575 4 C px 25 0.194686 2 O px 39 0.194686 3 O px 63 0.086221 5 C px 67 0.048127 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.856952D-01 Symmetry=b2 - MO Center= 3.8D-16, -5.7D-15, 1.0D+00, r^2= 3.2D+00 + MO Center= -7.7D-31, -7.0D-16, 1.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.292142 5 C py 50 0.277898 4 C py @@ -7992,9 +7629,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.177998 2 O pz 37 0.177998 3 O pz 75 0.177468 6 H s 77 -0.177468 7 H s 76 0.174867 6 H s 78 -0.174867 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.619289D-01 Symmetry=a1 - MO Center= -1.0D-16, 2.4D-14, 2.1D-01, r^2= 2.3D+00 + MO Center= -4.2D-17, 1.4D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.402751 2 O pz 37 0.402751 3 O pz @@ -8002,17 +7639,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.238308 5 C pz 66 -0.223581 5 C s 6 -0.189169 1 Na s 51 -0.146665 4 C pz 69 0.105822 5 C pz 9 -0.097355 1 Na pz - + Vector 19 Occ=1.000000D+00 E=-2.495342D-01 Symmetry=a2 - MO Center= -1.8D-15, 2.0D-15, -1.2D-02, r^2= 1.8D+00 + MO Center= 9.9D-15, -3.7D-15, -1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.452011 2 O px 35 -0.452011 3 O px 25 0.361198 2 O px 39 -0.361198 3 O px 56 -0.042445 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.420906D-01 Symmetry=b2 - MO Center= 7.3D-16, -2.6D-14, 7.7D-02, r^2= 2.1D+00 + MO Center= -9.4D-15, -1.7D-14, 7.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.332855 2 O pz 37 0.332855 3 O pz @@ -8020,9 +7657,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.261994 2 O py 40 0.261994 3 O py 27 -0.226422 2 O pz 41 0.226422 3 O pz 54 0.148336 4 C py 64 -0.072495 5 C py - + Vector 21 Occ=0.000000D+00 E=-8.989444D-02 Symmetry=b1 - MO Center= -2.6D-16, -1.7D-15, 1.5D+00, r^2= 2.1D+00 + MO Center= 5.1D-16, -9.0D-16, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.491483 5 C px 63 0.452685 5 C px @@ -8030,9 +7667,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.181727 2 O px 39 -0.181727 3 O px 49 0.161290 4 C px 53 0.103299 4 C px 7 -0.084486 1 Na px 59 -0.034634 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-3.153885D-03 Symmetry=a1 - MO Center= -5.2D-15, 1.3D-14, -2.3D+00, r^2= 9.1D+00 + MO Center= -3.2D-15, 2.3D-14, -2.3D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.156049 1 Na s 2 -0.197144 1 Na s @@ -8040,17 +7677,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.130822 3 O s 9 -0.113258 1 Na pz 6 -0.110126 1 Na s 23 0.067681 2 O pz 37 0.067681 3 O pz 20 -0.059304 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.887749D-02 Symmetry=b1 - MO Center= 6.8D-15, 4.4D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= 1.8D-16, 6.9D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.031785 1 Na px 49 -0.134270 4 C px 53 -0.130591 4 C px 3 -0.057133 1 Na px 67 0.056760 5 C px 7 -0.039413 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.934614D-02 Symmetry=b2 - MO Center= -1.9D-17, -1.3D-14, -2.1D+00, r^2= 1.5D+01 + MO Center= -4.9D-16, -4.4D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.091510 1 Na py 24 0.113177 2 O s @@ -8058,9 +7695,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 0.053212 4 C py 26 -0.052588 2 O py 40 -0.052588 3 O py 22 -0.049809 2 O py 36 -0.049809 3 O py 20 0.048702 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.556090D-02 Symmetry=a1 - MO Center= -1.3D-15, -4.6D-17, -1.6D+00, r^2= 1.6D+01 + MO Center= 2.8D-15, 2.6D-14, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.230948 1 Na pz 10 0.480274 1 Na s @@ -8068,9 +7705,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.245444 1 Na pz 24 -0.175834 2 O s 38 -0.175834 3 O s 55 -0.128941 4 C pz 69 -0.090246 5 C pz 52 -0.080336 4 C s - + Vector 26 Occ=0.000000D+00 E= 1.043993D-01 Symmetry=b1 - MO Center= 8.0D-16, 8.1D-16, 7.4D-01, r^2= 2.7D+00 + MO Center= 5.9D-15, 7.6D-17, 7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.623061 4 C px 49 0.558917 4 C px @@ -8078,9 +7715,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.328757 3 O px 21 -0.276964 2 O px 35 -0.276964 3 O px 63 -0.268744 5 C px 11 0.228502 1 Na px 7 -0.151249 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.340538D-01 Symmetry=a1 - MO Center= -1.2D-15, 2.0D-17, -3.0D+00, r^2= 9.3D+00 + MO Center= -1.8D-15, 3.6D-13, -3.0D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.956778 1 Na s 10 -1.690487 1 Na s @@ -8088,9 +7725,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.113799 5 C s 5 0.084493 1 Na pz 52 0.078565 4 C s 23 0.073481 2 O pz 37 0.073481 3 O pz 27 0.072145 2 O pz - + Vector 28 Occ=0.000000D+00 E= 1.615154D-01 Symmetry=a1 - MO Center= 4.5D-16, 1.8D-14, 2.4D+00, r^2= 4.6D+00 + MO Center= -2.3D-15, 4.5D-13, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.740972 5 C s 76 -1.435440 6 H s @@ -8098,9 +7735,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.302638 1 Na s 65 0.257386 5 C pz 13 0.217342 1 Na pz 62 0.176262 5 C s 9 0.163332 1 Na pz 55 0.121597 4 C pz - + Vector 29 Occ=0.000000D+00 E= 1.706086D-01 Symmetry=b2 - MO Center= 3.0D-18, -1.9D-14, 7.9D-01, r^2= 9.7D+00 + MO Center= 4.5D-16, -7.9D-13, 7.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.225203 6 H s 78 -1.225203 7 H s @@ -8108,9 +7745,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.506932 1 Na py 64 0.323621 5 C py 54 -0.149282 4 C py 4 -0.140060 1 Na py 50 0.108125 4 C py 24 0.084383 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.788532D-01 Symmetry=b1 - MO Center= 2.4D-16, 1.1D-15, -1.9D+00, r^2= 7.8D+00 + MO Center= -1.9D-15, -6.0D-16, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.384146 1 Na px 11 -0.858133 1 Na px @@ -8118,9 +7755,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.104938 3 O px 21 -0.097450 2 O px 35 -0.097450 3 O px 53 0.054849 4 C px 63 0.041179 5 C px 49 0.028564 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.030804D-01 Symmetry=b2 - MO Center= -4.4D-16, 4.9D-15, -3.1D-01, r^2= 1.1D+01 + MO Center= -2.8D-16, 3.8D-15, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.143442 1 Na py 76 -1.063315 6 H s @@ -8128,9 +7765,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.677681 1 Na py 64 -0.285593 5 C py 4 -0.169336 1 Na py 24 0.162134 2 O s 38 -0.162134 3 O s 54 0.150736 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.371292D-01 Symmetry=a1 - MO Center= -1.5D-15, -1.4D-14, -9.0D-01, r^2= 8.2D+00 + MO Center= 1.6D-16, -2.4D-14, -9.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.517845 1 Na pz 66 -1.287571 5 C s @@ -8138,9 +7775,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.866039 4 C pz 69 0.840297 5 C pz 13 -0.748761 1 Na pz 10 -0.573861 1 Na s 24 -0.367704 2 O s 38 -0.367704 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.871855D-01 Symmetry=a1 - MO Center= 5.1D-16, 9.3D-16, 9.4D-01, r^2= 5.2D+00 + MO Center= -8.4D-16, 3.7D-15, 9.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.927254 4 C s 69 1.911858 5 C pz @@ -8148,9 +7785,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.677143 1 Na pz 6 -0.437978 1 Na s 27 -0.364857 2 O pz 41 -0.364857 3 O pz 76 -0.348608 6 H s 78 -0.348608 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.766423D-01 Symmetry=a1 - MO Center= -8.9D-17, -4.8D-17, -9.8D-02, r^2= 3.7D+00 + MO Center= -8.6D-17, 1.5D-15, -9.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.953815 4 C pz 52 -1.470675 4 C s @@ -8158,9 +7795,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -1.014577 5 C s 69 0.993030 5 C pz 26 0.768554 2 O py 40 -0.768554 3 O py 51 0.417154 4 C pz 9 0.322484 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.851003D-01 Symmetry=b2 - MO Center= 4.9D-17, -4.8D-15, 6.7D-01, r^2= 4.6D+00 + MO Center= 4.1D-17, -9.1D-16, 6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.600400 4 C py 24 1.569645 2 O s @@ -8168,17 +7805,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.798198 6 H s 78 0.798198 7 H s 26 0.491410 2 O py 40 0.491410 3 O py 27 0.468454 2 O pz 41 -0.468454 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.150938D-01 Symmetry=a2 - MO Center= 3.1D-16, -3.3D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= 7.2D-16, 2.1D-15, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.999579 1 Na d -2 21 0.099491 2 O px 35 -0.099491 3 O px 25 0.032286 2 O px 39 -0.032286 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.213931D-01 Symmetry=b1 - MO Center= -7.6D-15, 3.8D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 5.6D-15, 2.8D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.968250 1 Na d 1 53 -0.252059 4 C px @@ -8186,9 +7823,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.141157 3 O px 25 0.116997 2 O px 39 0.116997 3 O px 67 0.054540 5 C px 31 -0.028640 2 O d 1 45 -0.028640 3 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.229350D-01 Symmetry=a1 - MO Center= 8.6D-15, -7.2D-15, -1.5D+00, r^2= 4.2D+00 + MO Center= -5.2D-15, -1.3D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.920623 1 Na d 2 55 0.847375 4 C pz @@ -8196,9 +7833,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.382131 2 O s 38 0.382131 3 O s 26 0.271332 2 O py 40 -0.271332 3 O py 51 0.268394 4 C pz 16 0.248880 1 Na d 0 - + Vector 39 Occ=0.000000D+00 E= 5.490792D-01 Symmetry=b2 - MO Center= 1.7D-16, -1.1D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -3.8D-16, -9.6D-15, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.217602 1 Na d -1 54 -0.980835 4 C py @@ -8206,9 +7843,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.435227 3 O pz 23 -0.240311 2 O pz 37 0.240311 3 O pz 76 0.215346 6 H s 78 -0.215346 7 H s 24 -0.173321 2 O s - + Vector 40 Occ=0.000000D+00 E= 5.751600D-01 Symmetry=a1 - MO Center= -1.7D-16, 4.2D-14, -8.1D-01, r^2= 5.3D+00 + MO Center= -1.7D-16, 3.5D-14, -8.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.129926 1 Na pz 16 1.130400 1 Na d 0 @@ -8216,9 +7853,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.792643 4 C pz 48 -0.433222 4 C s 66 -0.417036 5 C s 18 -0.379015 1 Na d 2 52 0.372079 4 C s 65 -0.310692 5 C pz - + Vector 41 Occ=0.000000D+00 E= 5.914004D-01 Symmetry=b1 - MO Center= -1.8D-16, -1.1D-17, 1.4D+00, r^2= 2.8D+00 + MO Center= -8.7D-17, -2.3D-16, 1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.889323 5 C px 67 -0.698739 5 C px @@ -8226,9 +7863,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 -0.203981 1 Na d 1 11 0.145680 1 Na px 25 0.060243 2 O px 39 0.060243 3 O px 21 0.058867 2 O px 35 0.058867 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.945875D-01 Symmetry=a1 - MO Center= 2.5D-17, 9.3D-15, 1.5D+00, r^2= 3.1D+00 + MO Center= 5.4D-16, 5.8D-15, 1.5D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.408809 5 C pz 52 1.010323 4 C s @@ -8236,9 +7873,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.599600 4 C pz 16 -0.311385 1 Na d 0 75 -0.270559 6 H s 77 -0.270559 7 H s 66 -0.219193 5 C s 76 -0.165231 6 H s - + Vector 43 Occ=0.000000D+00 E= 6.426797D-01 Symmetry=b2 - MO Center= -1.2D-16, 9.6D-15, 6.0D-01, r^2= 1.7D+00 + MO Center= -1.4D-16, 9.8D-15, 6.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.155242 4 C py 50 -1.049920 4 C py @@ -8246,9 +7883,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 -0.252019 2 O py 36 -0.252019 3 O py 68 0.244901 5 C py 76 0.202696 6 H s 78 -0.202696 7 H s 57 -0.133267 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.786611D-01 Symmetry=b1 - MO Center= -1.5D-16, -2.0D-16, 1.2D+00, r^2= 3.4D+00 + MO Center= -2.5D-16, -8.5D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.537777 4 C px 67 -1.114966 5 C px @@ -8256,9 +7893,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 0.344168 1 Na d 1 25 -0.197395 2 O px 39 -0.197395 3 O px 7 -0.191170 1 Na px 59 -0.047232 4 C d 1 28 -0.044449 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.038544D-01 Symmetry=a1 - MO Center= 8.9D-17, -2.3D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= -1.8D-16, -1.7D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.508282 4 C s 48 -0.996300 4 C s @@ -8266,9 +7903,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.443269 6 H s 77 -0.443269 7 H s 16 -0.316855 1 Na d 0 65 0.287406 5 C pz 10 -0.259424 1 Na s 13 -0.236011 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.398183D-01 Symmetry=b2 - MO Center= -7.5D-17, 1.2D-15, 2.1D+00, r^2= 3.0D+00 + MO Center= 1.8D-18, 7.2D-15, 2.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.528877 5 C py 54 -2.506107 4 C py @@ -8276,9 +7913,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.159818 5 C py 24 -1.102072 2 O s 38 1.102072 3 O s 27 -0.409226 2 O pz 41 0.409226 3 O pz 26 -0.315488 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.084157D-01 Symmetry=a1 - MO Center= 1.0D-16, 8.3D-14, 5.3D-01, r^2= 4.7D+00 + MO Center= 1.7D-16, 7.5D-14, 5.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.513934 4 C s 55 -2.417702 4 C pz @@ -8286,9 +7923,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 -1.181859 4 C s 24 -1.068954 2 O s 38 -1.068954 3 O s 66 1.058460 5 C s 16 -0.882996 1 Na d 0 76 -0.642754 6 H s - + Vector 48 Occ=0.000000D+00 E= 9.391356D-01 Symmetry=a1 - MO Center= 4.1D-17, -1.2D-12, 8.9D-01, r^2= 5.1D+00 + MO Center= 2.5D-17, -2.1D-15, 8.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.201737 4 C pz 69 1.632241 5 C pz @@ -8296,9 +7933,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 1.047308 1 Na s 9 1.052118 1 Na pz 76 -0.825305 6 H s 78 -0.825305 7 H s 16 0.680088 1 Na d 0 51 -0.638259 4 C pz - + Vector 49 Occ=0.000000D+00 E= 9.431502D-01 Symmetry=b2 - MO Center= 4.1D-16, 1.3D-12, 7.1D-01, r^2= 5.0D+00 + MO Center= 8.6D-16, 1.3D-13, 7.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.873456 4 C py 26 0.923246 2 O py @@ -8306,9 +7943,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.835016 3 O s 68 -0.798795 5 C py 75 -0.539633 6 H s 77 0.539633 7 H s 27 0.509791 2 O pz 41 -0.509791 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.645547D-01 Symmetry=a1 - MO Center= 1.9D-17, -1.1D-13, 6.5D-01, r^2= 4.7D+00 + MO Center= -3.1D-16, -1.5D-13, 6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.623342 4 C s 66 -1.667107 5 C s @@ -8316,18 +7953,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 40 1.159737 3 O py 62 1.100571 5 C s 24 -0.855107 2 O s 38 -0.855107 3 O s 76 0.734942 6 H s 78 0.734942 7 H s - + Vector 51 Occ=0.000000D+00 E= 9.934842D-01 Symmetry=a2 - MO Center= -6.7D-16, -1.6D-14, -3.2D-02, r^2= 2.7D+00 + MO Center= -9.4D-16, -2.2D-14, -3.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.807827 2 O px 39 -0.807827 3 O px 21 -0.679641 2 O px 35 0.679641 3 O px 14 0.229163 1 Na d -2 70 -0.044979 5 C d -2 28 -0.032873 2 O d -2 42 -0.032873 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.076450D+00 Symmetry=b2 - MO Center= 7.5D-17, -2.1D-15, 8.9D-01, r^2= 3.7D+00 + MO Center= 3.5D-17, 2.2D-14, 8.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.323818 4 C py 68 -1.700355 5 C py @@ -8335,9 +7972,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.606916 6 H s 77 0.606916 7 H s 26 -0.486697 2 O py 40 -0.486697 3 O py 22 0.404366 2 O py 36 0.404366 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.099561D+00 Symmetry=a1 - MO Center= -1.1D-17, -1.5D-14, 1.3D+00, r^2= 3.9D+00 + MO Center= -9.3D-17, -6.2D-14, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.293580 5 C s 55 -4.680183 4 C pz @@ -8345,9 +7982,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.544097 5 C s 48 0.998673 4 C s 9 -0.923111 1 Na pz 6 -0.894672 1 Na s 26 -0.736152 2 O py 40 0.736152 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.120129D+00 Symmetry=b1 - MO Center= -3.7D-17, 1.7D-14, -4.6D-02, r^2= 3.0D+00 + MO Center= 1.1D-16, 2.3D-14, -4.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.068336 2 O px 39 1.068336 3 O px @@ -8355,9 +7992,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.664816 3 O px 17 0.269770 1 Na d 1 7 -0.218738 1 Na px 67 0.134758 5 C px 49 0.103646 4 C px 28 -0.065688 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.179882D+00 Symmetry=a1 - MO Center= 3.2D-17, -1.3D-14, 1.2D-01, r^2= 3.5D+00 + MO Center= 4.0D-17, -2.6D-14, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.245135 4 C s 27 -1.298986 2 O pz @@ -8365,9 +8002,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -0.805781 1 Na s 9 -0.713884 1 Na pz 24 -0.605479 2 O s 38 -0.605479 3 O s 23 0.596114 2 O pz 37 0.596114 3 O pz - + Vector 56 Occ=0.000000D+00 E= 1.331926D+00 Symmetry=b2 - MO Center= -6.3D-17, 1.3D-14, -1.6D-01, r^2= 3.8D+00 + MO Center= -2.6D-17, 2.5D-14, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.487930 2 O pz 41 -1.487930 3 O pz @@ -8375,9 +8012,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.719479 1 Na d -1 23 -0.652487 2 O pz 37 0.652487 3 O pz 68 0.490786 5 C py 24 0.472458 2 O s 38 -0.472458 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.400522D+00 Symmetry=b1 - MO Center= 3.3D-18, 9.9D-14, 9.1D-01, r^2= 1.6D+00 + MO Center= -5.3D-17, 1.0D-13, 9.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.628089 4 C d 1 73 -0.502403 5 C d 1 @@ -8385,9 +8022,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.234958 3 O d -2 17 0.143361 1 Na d 1 63 0.121049 5 C px 49 -0.111945 4 C px 25 -0.085724 2 O px 39 -0.085724 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.448096D+00 Symmetry=a2 - MO Center= -4.2D-17, -3.8D-14, 3.3D-01, r^2= 1.5D+00 + MO Center= -5.3D-17, -4.0D-14, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.605285 4 C d -2 28 -0.291822 2 O d -2 @@ -8395,9 +8032,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 -0.262398 3 O d 1 70 0.210977 5 C d -2 25 0.140546 2 O px 39 -0.140546 3 O px 14 0.094087 1 Na d -2 21 0.055317 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.711092D+00 Symmetry=a2 - MO Center= 2.8D-16, 4.5D-15, 1.9D+00, r^2= 9.0D-01 + MO Center= -2.7D-17, 4.6D-15, 1.9D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.971117 5 C d -2 28 0.123921 2 O d -2 @@ -8405,9 +8042,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 0.082161 3 O d 1 56 -0.068394 4 C d -2 21 -0.051036 2 O px 35 0.051036 3 O px 25 0.045550 2 O px 39 -0.045550 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.727191D+00 Symmetry=a1 - MO Center= 8.9D-17, -3.1D-14, -1.7D-01, r^2= 3.0D+00 + MO Center= 1.3D-16, -4.6D-14, -1.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.456281 2 O s 38 2.456281 3 O s @@ -8415,9 +8052,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.103653 3 O s 9 -0.930968 1 Na pz 6 -0.900450 1 Na s 26 0.880446 2 O py 40 -0.880446 3 O py 66 -0.859502 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.768722D+00 Symmetry=a1 - MO Center= -2.3D-17, 7.6D-14, 6.1D-01, r^2= 2.0D+00 + MO Center= 3.8D-17, 6.1D-14, 6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.589018 4 C s 66 -1.210752 5 C s @@ -8425,9 +8062,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.825655 4 C pz 48 -0.580874 4 C s 20 0.527682 2 O s 34 0.527682 3 O s 58 0.416636 4 C d 0 27 -0.408029 2 O pz - + Vector 62 Occ=0.000000D+00 E= 1.835751D+00 Symmetry=b2 - MO Center= 4.1D-17, 2.4D-13, 1.1D-01, r^2= 2.0D+00 + MO Center= 3.8D-17, 2.4D-13, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565314 2 O d 0 44 -0.565314 3 O d 0 @@ -8435,9 +8072,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 0.288232 1 Na d -1 22 0.274448 2 O py 36 0.274448 3 O py 24 0.273076 2 O s 38 -0.273076 3 O s 8 0.264446 1 Na py - + Vector 63 Occ=0.000000D+00 E= 1.862998D+00 Symmetry=a2 - MO Center= 8.7D-16, 3.2D-12, -6.4D-02, r^2= 1.9D+00 + MO Center= 7.8D-16, 3.2D-12, -6.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.546356 2 O d 1 45 -0.546356 3 O d 1 @@ -8445,9 +8082,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.127035 1 Na d -2 25 0.088593 2 O px 39 -0.088593 3 O px 21 -0.056571 2 O px 35 0.056571 3 O px 70 -0.028033 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.875704D+00 Symmetry=b1 - MO Center= -3.9D-18, -3.2D-12, 2.4D-01, r^2= 2.4D+00 + MO Center= -6.0D-19, -3.2D-12, 2.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.614277 2 O d 1 45 0.614277 3 O d 1 @@ -8455,9 +8092,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.220032 3 O d -2 17 0.209134 1 Na d 1 7 -0.140539 1 Na px 67 0.122287 5 C px 59 0.111506 4 C d 1 25 0.106145 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.902084D+00 Symmetry=b2 - MO Center= -7.4D-16, 2.9D-14, 7.4D-02, r^2= 2.6D+00 + MO Center= -7.4D-16, 7.4D-14, 7.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.380698 4 C py 24 3.228122 2 O s @@ -8465,9 +8102,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.142539 2 O s 34 1.142539 3 O s 26 0.737351 2 O py 40 0.737351 3 O py 76 -0.526164 6 H s 78 0.526164 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.944674D+00 Symmetry=a1 - MO Center= 1.4D-16, -1.1D-13, 3.2D-01, r^2= 2.4D+00 + MO Center= 1.0D-16, -9.8D-14, 3.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 -2.209786 4 C pz 52 2.083580 4 C s @@ -8475,9 +8112,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.787974 1 Na pz 66 0.775162 5 C s 6 -0.753898 1 Na s 26 -0.544428 2 O py 40 0.544428 3 O py 30 0.515740 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 2.001196D+00 Symmetry=b2 - MO Center= 3.1D-18, -8.4D-14, 3.1D-01, r^2= 2.2D+00 + MO Center= -1.2D-17, -1.0D-13, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.295001 4 C py 24 1.433069 2 O s @@ -8485,9 +8122,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.627096 2 O pz 41 -0.627096 3 O pz 32 0.464961 2 O d 2 46 -0.464961 3 O d 2 57 -0.419534 4 C d -1 71 0.408022 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.076178D+00 Symmetry=a1 - MO Center= 6.3D-17, -8.7D-14, 1.2D+00, r^2= 2.1D+00 + MO Center= 1.3D-17, -8.9D-14, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.463945 5 C s 55 -0.976613 4 C pz @@ -8495,9 +8132,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.589868 3 O s 62 -0.453221 5 C s 60 -0.414468 4 C d 2 75 -0.391046 6 H s 77 -0.391046 7 H s 69 -0.368559 5 C pz - + Vector 69 Occ=0.000000D+00 E= 2.092767D+00 Symmetry=b1 - MO Center= 2.7D-17, -2.2D-14, 8.6D-01, r^2= 2.3D+00 + MO Center= 2.4D-17, -2.2D-14, 8.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.701820 5 C d 1 53 -0.599646 4 C px @@ -8505,9 +8142,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.393291 2 O d 1 45 -0.393291 3 O d 1 25 0.322343 2 O px 39 0.322343 3 O px 67 0.274409 5 C px 49 -0.240545 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.121221D+00 Symmetry=b2 - MO Center= -3.7D-17, 2.6D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -9.6D-17, 3.3D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.047682 4 C py 24 1.542251 2 O s @@ -8515,9 +8152,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.766087 5 C d -1 75 -0.638332 6 H s 77 0.638332 7 H s 20 -0.502613 2 O s 34 0.502613 3 O s 27 0.465599 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.190436D+00 Symmetry=a1 - MO Center= 8.1D-17, -5.2D-14, 1.3D+00, r^2= 2.0D+00 + MO Center= 7.9D-17, -5.9D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.378606 4 C pz 69 0.814206 5 C pz @@ -8525,9 +8162,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 -0.573215 5 C d 0 24 0.547258 2 O s 38 0.547258 3 O s 60 0.470903 4 C d 2 75 -0.341662 6 H s 77 -0.341662 7 H s - + Vector 72 Occ=0.000000D+00 E= 2.471842D+00 Symmetry=a1 - MO Center= 3.1D-16, -1.5D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.2D-16, -3.7D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.008171 5 C s 52 -2.463451 4 C s @@ -8535,9 +8172,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.860392 5 C d 0 60 0.620059 4 C d 2 58 -0.500892 4 C d 0 48 0.442107 4 C s 51 -0.374360 4 C pz 65 -0.326644 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.506275D+00 Symmetry=b1 - MO Center= -2.3D-16, -3.8D-14, 4.9D-01, r^2= 1.7D+00 + MO Center= -2.4D-16, -3.7D-14, 4.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.888491 4 C d 1 28 -0.592757 2 O d -2 @@ -8545,18 +8182,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.293685 2 O px 39 -0.293685 3 O px 53 0.218250 4 C px 49 0.195106 4 C px 17 -0.074521 1 Na d 1 7 0.066097 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.668592D+00 Symmetry=a2 - MO Center= 7.9D-17, 6.7D-17, 3.0D-01, r^2= 1.6D+00 + MO Center= 1.5D-16, 3.4D-16, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.038509 4 C d -2 28 0.548506 2 O d -2 42 0.548506 3 O d -2 31 -0.426351 2 O d 1 45 0.426351 3 O d 1 25 0.253569 2 O px 39 -0.253569 3 O px 70 -0.109695 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.815019D+00 Symmetry=b2 - MO Center= -1.1D-17, 4.6D-14, 5.4D-01, r^2= 2.1D+00 + MO Center= -9.4D-18, 1.2D-13, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.257195 2 O s 38 -2.257195 3 O s @@ -8564,9 +8201,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.915016 3 O pz 50 0.843823 4 C py 20 -0.831798 2 O s 34 0.831798 3 O s 26 0.803170 2 O py 40 0.803170 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.944100D+00 Symmetry=a1 - MO Center= -5.0D-18, -5.1D-13, 1.6D-01, r^2= 2.2D+00 + MO Center= -3.6D-18, -4.1D-13, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.654460 4 C s 24 2.506615 2 O s @@ -8574,9 +8211,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.448700 2 O py 40 -1.448700 3 O py 48 -1.375662 4 C s 32 -0.720107 2 O d 2 46 -0.720107 3 O d 2 20 -0.706372 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.005429D+00 Symmetry=b2 - MO Center= 6.0D-17, 3.8D-13, 4.6D-01, r^2= 2.2D+00 + MO Center= 3.2D-17, 2.1D-13, 4.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.942029 2 O s 38 -1.942029 3 O s @@ -8584,9 +8221,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 57 -1.153849 4 C d -1 26 0.937770 2 O py 40 0.937770 3 O py 32 -0.619318 2 O d 2 46 0.619318 3 O d 2 68 -0.589705 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.114326D+00 Symmetry=a1 - MO Center= -3.0D-17, 4.9D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 4.6D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.136595 4 C s 58 -0.990040 4 C d 0 @@ -8594,7 +8231,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.805311 3 O s 29 -0.748314 2 O d -1 43 0.748314 3 O d -1 27 -0.632931 2 O pz 41 -0.632931 3 O pz 48 0.632634 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -8643,7 +8280,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 Expectation value of S2: -------------------------- = 0.7545 (Exact = 0.7500) - + center of mass -------------- @@ -8651,109 +8288,97 @@ File balance: exchanges= 3 moved= 7 time= 0.0 moments of inertia (a.u.) ------------------ - 702.048095798855 0.000000000000 0.000000000000 - 0.000000000000 552.210562911045 0.000000000000 - 0.000000000000 0.000000000000 149.837532887810 - + 702.048095801692 0.000000000000 0.000000000000 + 0.000000000000 552.210562913168 0.000000000000 + 0.000000000000 0.000000000000 149.837532888524 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 1 0 0 1 -2.364699 -2.264948 1.074816 -1.174567 - + 2 2 0 0 -20.398714 -11.231350 -9.167364 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -26.393861 -52.767408 -51.635497 78.009044 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -5.352584 -157.159531 -143.555646 295.362594 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - + Parallel integral file used 31 records with 0 large values Line search: step= 1.00 grad=-5.6D-04 hess= 1.0D-04 energy= -390.213097 mode=downhill new step= 2.70 predicted energy= -390.213400 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -1.97397474 - 2 o 8.0000 0.00000000 -1.12622512 -0.02404143 - 3 o 8.0000 0.00000000 1.12622512 -0.02404143 - 4 c 6.0000 0.00000000 0.00000000 0.58639604 - 5 c 6.0000 0.00000000 0.00000000 2.06732279 - 6 h 1.0000 0.00000000 -0.92642916 2.63439062 - 7 h 1.0000 0.00000000 0.92642916 2.63439062 - + 1 na 11.0000 0.00000000 0.00000000 -1.97397469 + 2 o 8.0000 0.00000000 -1.12622511 -0.02404142 + 3 o 8.0000 0.00000000 1.12622511 -0.02404142 + 4 c 6.0000 0.00000000 0.00000000 0.58639603 + 5 c 6.0000 0.00000000 0.00000000 2.06732278 + 6 h 1.0000 0.00000000 -0.92642917 2.63439060 + 7 h 1.0000 0.00000000 0.92642917 2.63439060 + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 169.7168656599 + Effective nuclear repulsion energy (a.u.) 169.7168678181 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.7145309436 - + 0.0000000000 0.0000000000 -1.7145300267 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -8768,18 +8393,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -8789,17 +8414,17 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.73027137 1.755 - 2 0.00000000 -2.12825688 -0.04543171 1.720 - 3 0.00000000 2.12825688 -0.04543171 1.720 - 4 0.00000000 0.00000000 1.10812783 2.000 - 5 0.00000000 0.00000000 3.90667360 2.000 - 6 0.00000000 -1.75069727 4.97827642 1.300 - 7 0.00000000 1.75069727 4.97827642 1.300 + 1 0.00000000 0.00000000 -3.73027126 1.755 + 2 0.00000000 -2.12825686 -0.04543170 1.720 + 3 0.00000000 2.12825686 -0.04543170 1.720 + 4 0.00000000 0.00000000 1.10812781 2.000 + 5 0.00000000 0.00000000 3.90667358 2.000 + 6 0.00000000 -1.75069728 4.97827638 1.300 + 7 0.00000000 1.75069728 4.97827638 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -8813,7 +8438,7 @@ rate(mb/s): 0.00e+00 0.00e+00 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 107.859 angstrom**2 - molecular volume = 64.055 angstrom**3 + molecular volume = 85.286 angstrom**3 G(cav/disp) = 1.399 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -8834,7 +8459,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8852,7 +8477,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -8861,7 +8486,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -8876,7 +8501,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8891,7 +8516,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8905,16 +8530,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -8922,17 +8547,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -8940,244 +8565,162 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 18.3 - Time prior to 1st pass: 18.3 + + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120109 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.206D+05 #integrals = 1.261D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 6 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640537 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1658407519 -5.60D+02 1.77D-03 2.63D-03 18.9 + d= 0,ls=0.0,diis 1 -390.1658407538 -5.60D+02 1.77D-03 2.63D-03 7.1 1.77D-03 2.56D-03 - d= 0,ls=0.0,diis 2 -390.1684980760 -2.66D-03 4.69D-04 1.35D-03 19.1 + d= 0,ls=0.0,diis 2 -390.1684980779 -2.66D-03 4.69D-04 1.35D-03 7.2 4.51D-04 1.29D-03 - d= 0,ls=0.0,diis 3 -390.1689876850 -4.90D-04 1.40D-04 2.39D-04 19.3 + d= 0,ls=0.0,diis 3 -390.1689876868 -4.90D-04 1.40D-04 2.39D-04 7.3 1.37D-04 2.38D-04 - d= 0,ls=0.0,diis 4 -390.1690615046 -7.38D-05 5.06D-05 5.50D-05 19.5 + d= 0,ls=0.0,diis 4 -390.1690615064 -7.38D-05 5.06D-05 5.50D-05 7.3 4.88D-05 5.32D-05 - d= 0,ls=0.0,diis 5 -390.1690820493 -2.05D-05 1.24D-05 1.73D-06 19.7 + d= 0,ls=0.0,diis 5 -390.1690820511 -2.05D-05 1.24D-05 1.73D-06 7.4 1.18D-05 1.57D-06 - d= 0,ls=0.0,diis 6 -390.1690828892 -8.40D-07 2.23D-06 2.07D-08 20.0 + d= 0,ls=0.0,diis 6 -390.1690828910 -8.40D-07 2.23D-06 2.07D-08 7.5 2.04D-06 1.48D-08 - Alternative 1 - -atmefc- energy = 0.340225772290 - -elcefc- energy = -0.421812177593 - -efcefc- energy = 0.040793202651 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.040793202651 - -allefc- energy = -0.081586405303 -0.081586405303 - -ecos - energy = 0.381018974942 - Alternative 2 - -atmefc- energy = 0.340225772290 - -elcefc- energy = -0.421812177593 - -allefc- energy = -0.081586405303 - -solnrg- energy = -0.040793202651 - -ecos - energy = 0.381018974942 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2098761037 -4.08D-02 1.57D-03 2.49D-03 20.2 + d= 0,ls=0.0,diis 1 -390.2098761039 -4.08D-02 1.57D-03 2.49D-03 7.6 1.57D-03 2.44D-03 - Alternative 1 - -atmefc- energy = 0.365003406074 - -elcefc- energy = -0.460659419382 - -efcefc- energy = 0.047828006654 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.047828006654 - -allefc- energy = -0.095656013308 -0.095656013308 - -ecos - energy = 0.412831412728 - Alternative 2 - -atmefc- energy = 0.365003406074 - -elcefc- energy = -0.460659419382 - -allefc- energy = -0.095656013308 - -solnrg- energy = -0.047828006654 - -ecos - energy = 0.412831412728 - d= 0,ls=0.0,diis 2 -390.2130804790 -3.20D-03 3.66D-04 8.31D-04 20.5 + d= 0,ls=0.0,diis 2 -390.2130804791 -3.20D-03 3.66D-04 8.31D-04 7.7 3.49D-04 8.02D-04 - Alternative 1 - -atmefc- energy = 0.353641099158 - -elcefc- energy = -0.448205367792 - -efcefc- energy = 0.047282134317 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.047282134317 - -allefc- energy = -0.094564268634 -0.094564268634 - -ecos - energy = 0.400923233475 - Alternative 2 - -atmefc- energy = 0.353641099158 - -elcefc- energy = -0.448205367792 - -allefc- energy = -0.094564268634 - -solnrg- energy = -0.047282134317 - -ecos - energy = 0.400923233475 - d= 0,ls=0.0,diis 3 -390.2132957155 -2.15D-04 1.43D-04 3.39D-04 20.7 + d= 0,ls=0.0,diis 3 -390.2132957155 -2.15D-04 1.43D-04 3.39D-04 7.8 1.40D-04 3.34D-04 - Alternative 1 - -atmefc- energy = 0.355918131479 - -elcefc- energy = -0.451109311780 - -efcefc- energy = 0.047595590151 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.047595590151 - -allefc- energy = -0.095191180301 -0.095191180301 - -ecos - energy = 0.403513721630 - Alternative 2 - -atmefc- energy = 0.355918131479 - -elcefc- energy = -0.451109311780 - -allefc- energy = -0.095191180301 - -solnrg- energy = -0.047595590151 - -ecos - energy = 0.403513721630 - d= 0,ls=0.0,diis 4 -390.2134089207 -1.13D-04 4.49D-05 4.06D-05 20.9 + d= 0,ls=0.0,diis 4 -390.2134089207 -1.13D-04 4.49D-05 4.06D-05 7.9 4.46D-05 4.00D-05 - Alternative 1 - -atmefc- energy = 0.356484822100 - -elcefc- energy = -0.451814398968 - -efcefc- energy = 0.047664788434 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.047664788434 - -allefc- energy = -0.095329576868 -0.095329576868 - -ecos - energy = 0.404149610534 - Alternative 2 - -atmefc- energy = 0.356484822100 - -elcefc- energy = -0.451814398968 - -allefc- energy = -0.095329576868 - -solnrg- energy = -0.047664788434 - -ecos - energy = 0.404149610534 - d= 0,ls=0.0,diis 5 -390.2134252346 -1.63D-05 1.00D-05 1.12D-06 21.2 + d= 0,ls=0.0,diis 5 -390.2134252347 -1.63D-05 1.00D-05 1.12D-06 8.0 8.78D-06 9.36D-07 - Alternative 1 - -atmefc- energy = 0.356035221034 - -elcefc- energy = -0.451386106266 - -efcefc- energy = 0.047675442616 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.047675442616 - -allefc- energy = -0.095350885232 -0.095350885232 - -ecos - energy = 0.403710663650 - Alternative 2 - -atmefc- energy = 0.356035221034 - -elcefc- energy = -0.451386106266 - -allefc- energy = -0.095350885232 - -solnrg- energy = -0.047675442616 - -ecos - energy = 0.403710663650 - d= 0,ls=0.0,diis 6 -390.2134257576 -5.23D-07 1.46D-06 1.73D-08 21.4 + d= 0,ls=0.0,diis 6 -390.2134257577 -5.23D-07 1.46D-06 1.73D-08 8.1 1.60D-06 1.81D-08 - Total DFT energy = -390.213425757644 - One electron energy = -878.928110157881 - Coulomb energy = 361.925257330474 - Exchange-Corr. energy = -43.331149253828 - Nuclear repulsion energy = 169.716865659940 + Total DFT energy = -390.213425757690 + One electron energy = -878.928114383360 + Coulomb energy = 361.925259454434 + Exchange-Corr. energy = -43.331149278890 + Nuclear repulsion energy = 169.716867818092 - COSMO energy = 0.403710663650 + COSMO energy = 0.403710632034 Numeric. integr. density = 40.999998684470 - Total iterative time = 3.1s + Total iterative time = 1.2s COSMO solvation results ----------------------- - gas phase energy = -390.169082889170 - sol phase energy = -390.213425757644 - (electrostatic) solvation energy = 0.044342868474 ( 27.83 kcal/mol) - + gas phase energy = -390.169082890971 + sol phase energy = -390.213425757690 + (electrostatic) solvation energy = 0.044342866719 ( 27.83 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844127D+01 Symmetry=a1 - MO Center= -1.4D-23, -1.9D-22, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, 7.6D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909571D+01 Symmetry=b2 - MO Center= 2.8D-17, -2.4D-10, -2.4D-02, r^2= 1.3D+00 + MO Center= -2.8D-17, -4.8D-10, -2.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703708 2 O s 33 -0.703708 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909564D+01 Symmetry=a1 - MO Center= -1.3D-20, 2.4D-10, -2.4D-02, r^2= 1.3D+00 + MO Center= -4.3D-21, 4.8D-10, -2.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703674 2 O s 33 0.703674 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027932D+01 Symmetry=a1 - MO Center= 1.6D-20, -1.3D-17, 5.9D-01, r^2= 2.8D-02 + MO Center= 3.3D-20, -1.5D-17, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995143 4 C s 48 0.036463 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019685D+01 Symmetry=a1 - MO Center= 4.2D-21, -4.9D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 2.5D-21, -3.4D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994990 5 C s 62 0.035429 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.179755D+00 Symmetry=a1 - MO Center= 9.8D-18, 3.7D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= -1.7D-17, 7.9D-19, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026715 1 Na s 1 -0.246119 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.113209D+00 Symmetry=a1 - MO Center= -7.1D-16, -6.4D-16, -1.9D+00, r^2= 3.6D-01 + MO Center= 2.1D-15, -1.3D-16, -1.9D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.979828 1 Na pz 24 0.046889 2 O s 38 0.046889 3 O s 20 0.041937 2 O s 34 0.041937 3 O s 48 0.033436 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.112519D+00 Symmetry=b1 - MO Center= 6.7D-16, 3.3D-17, -2.0D+00, r^2= 2.4D-01 + MO Center= -2.0D-15, -2.5D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995989 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.111536D+00 Symmetry=b2 - MO Center= -8.6D-29, 7.0D-16, -2.0D+00, r^2= 2.4D-01 + MO Center= 1.7D-17, 1.5D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994629 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.023829D+00 Symmetry=a1 - MO Center= 1.7D-17, 6.3D-15, 1.1D-01, r^2= 1.2D+00 + MO Center= -5.9D-17, 3.1D-15, 1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.279962 2 O s 34 0.279962 3 O s @@ -9185,9 +8728,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 48 0.254567 4 C s 5 -0.175507 1 Na pz 47 -0.132275 4 C s 19 -0.129401 2 O s 33 -0.129401 3 O s 22 0.098082 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.330574D-01 Symmetry=b2 - MO Center= -3.0D-16, -7.1D-15, 1.3D-01, r^2= 1.4D+00 + MO Center= 7.8D-16, -1.1D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.338607 2 O s 38 -0.338607 3 O s @@ -9195,9 +8738,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 50 -0.254072 4 C py 19 -0.152030 2 O s 33 0.152030 3 O s 22 0.075410 2 O py 36 0.075410 3 O py 23 0.050651 2 O pz - + Vector 12 Occ=1.000000D+00 E=-7.145438D-01 Symmetry=a1 - MO Center= -9.9D-17, 1.3D-15, 1.8D+00, r^2= 1.3D+00 + MO Center= -1.3D-16, -6.0D-17, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.378102 5 C s 66 0.375148 5 C s @@ -9205,9 +8748,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 48 0.121654 4 C s 75 0.121576 6 H s 77 0.121576 7 H s 24 -0.112689 2 O s 38 -0.112689 3 O s 20 -0.094168 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.137091D-01 Symmetry=a1 - MO Center= -6.6D-17, 4.0D-15, 1.2D+00, r^2= 2.7D+00 + MO Center= 2.4D-17, -2.5D-16, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.312272 5 C pz 48 -0.271271 4 C s @@ -9215,9 +8758,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 0.219851 3 O s 20 0.143343 2 O s 34 0.143343 3 O s 75 0.132966 6 H s 77 0.132966 7 H s 66 0.131952 5 C s - + Vector 14 Occ=1.000000D+00 E=-4.432202D-01 Symmetry=b2 - MO Center= -3.8D-16, -9.3D-15, 1.4D+00, r^2= 2.7D+00 + MO Center= 8.2D-16, 3.3D-14, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.371490 5 C py 50 0.221194 4 C py @@ -9225,9 +8768,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 68 0.172437 5 C py 23 -0.169198 2 O pz 37 0.169198 3 O pz 24 0.162904 2 O s 38 -0.162904 3 O s 22 -0.125695 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.362904D-01 Symmetry=a1 - MO Center= -2.3D-16, 7.7D-15, 5.0D-01, r^2= 2.4D+00 + MO Center= 1.4D-15, -1.9D-14, 5.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.342424 4 C pz 22 -0.304355 2 O py @@ -9235,18 +8778,18 @@ File balance: exchanges= 3 moved= 6 time= 0.0 24 0.205269 2 O s 38 0.205269 3 O s 26 -0.177326 2 O py 40 0.177326 3 O py 69 -0.126717 5 C pz 20 0.113616 2 O s - - Vector 16 Occ=1.000000D+00 E=-4.056401D-01 Symmetry=b1 - MO Center= 1.0D-17, 2.6D-15, 4.0D-01, r^2= 1.7D+00 + + Vector 16 Occ=1.000000D+00 E=-4.056402D-01 Symmetry=b1 + MO Center= -1.6D-15, -2.8D-15, 4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.365511 4 C px 21 0.304232 2 O px 35 0.304232 3 O px 25 0.188181 2 O px 39 0.188181 3 O px 53 0.188420 4 C px 63 0.169828 5 C px 67 0.103689 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.883597D-01 Symmetry=b2 - MO Center= 6.7D-16, 8.0D-17, 8.4D-01, r^2= 3.1D+00 + MO Center= 4.3D-16, -1.1D-14, 8.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.294142 4 C py 64 -0.277156 5 C py @@ -9254,9 +8797,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 23 -0.192843 2 O pz 37 0.192843 3 O pz 75 0.158601 6 H s 77 -0.158601 7 H s 76 0.151822 6 H s 78 -0.151822 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.672332D-01 Symmetry=a1 - MO Center= -7.9D-17, -8.8D-17, 2.1D-01, r^2= 2.3D+00 + MO Center= 1.1D-16, 1.7D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403446 2 O pz 37 0.403446 3 O pz @@ -9264,17 +8807,17 @@ File balance: exchanges= 3 moved= 6 time= 0.0 65 0.238876 5 C pz 66 -0.232249 5 C s 6 -0.183576 1 Na s 51 -0.126205 4 C pz 69 0.111032 5 C pz 76 0.098324 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.633521D-01 Symmetry=a2 - MO Center= -1.4D-16, 3.0D-15, -1.3D-02, r^2= 1.8D+00 + MO Center= -2.3D-15, -2.3D-14, -1.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456705 2 O px 35 -0.456705 3 O px 25 0.356622 2 O px 39 -0.356622 3 O px 56 -0.040728 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.430517D-01 Symmetry=b2 - MO Center= -2.5D-16, -3.3D-15, 7.0D-02, r^2= 2.1D+00 + MO Center= -1.7D-16, -2.2D-14, 7.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.333391 2 O pz 37 0.333391 3 O pz @@ -9282,9 +8825,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 26 0.261522 2 O py 40 0.261522 3 O py 27 -0.226173 2 O pz 41 0.226173 3 O pz 54 0.146543 4 C py 64 -0.072341 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.325427D-01 Symmetry=b1 - MO Center= 1.6D-16, -6.9D-15, 1.7D+00, r^2= 1.9D+00 + MO Center= 2.7D-16, 2.4D-14, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.551522 5 C px 67 0.470455 5 C px @@ -9292,9 +8835,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 25 -0.153263 2 O px 39 -0.153263 3 O px 7 -0.045084 1 Na px 59 -0.031472 4 C d 1 49 0.031039 4 C px - - Vector 22 Occ=0.000000D+00 E=-3.795759D-03 Symmetry=a1 - MO Center= -1.0D-15, 5.7D-16, -2.3D+00, r^2= 9.1D+00 + + Vector 22 Occ=0.000000D+00 E=-3.795758D-03 Symmetry=a1 + MO Center= -3.4D-16, -4.1D-16, -2.3D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.150778 1 Na s 2 -0.198572 1 Na s @@ -9302,17 +8845,17 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 -0.132616 3 O s 9 -0.112418 1 Na pz 6 -0.103021 1 Na s 23 0.065469 2 O pz 37 0.065469 3 O pz 20 -0.060379 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.851190D-02 Symmetry=b1 - MO Center= 8.3D-16, -1.0D-17, -1.9D+00, r^2= 1.4D+01 + MO Center= 1.6D-14, 7.1D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.020269 1 Na px 49 -0.159402 4 C px 53 -0.158890 4 C px 3 -0.058803 1 Na px 67 0.054672 5 C px 7 -0.029180 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.919946D-02 Symmetry=b2 - MO Center= 4.1D-16, -1.5D-14, -2.1D+00, r^2= 1.5D+01 + MO Center= 1.9D-16, -2.0D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.089281 1 Na py 24 0.113963 2 O s @@ -9320,9 +8863,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 50 0.053523 4 C py 26 -0.051077 2 O py 40 -0.051077 3 O py 20 0.048578 2 O s 22 -0.048756 2 O py 34 -0.048578 3 O s - + Vector 25 Occ=0.000000D+00 E= 3.498997D-02 Symmetry=a1 - MO Center= 2.2D-18, 1.1D-14, -1.6D+00, r^2= 1.6D+01 + MO Center= -1.2D-14, 2.4D-14, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.225139 1 Na pz 10 0.458401 1 Na s @@ -9330,9 +8873,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 9 -0.237920 1 Na pz 24 -0.175424 2 O s 38 -0.175424 3 O s 55 -0.121954 4 C pz 69 -0.095629 5 C pz 76 0.095414 6 H s - + Vector 26 Occ=0.000000D+00 E= 7.917243D-02 Symmetry=b1 - MO Center= 7.4D-17, 1.1D-15, 5.0D-01, r^2= 2.7D+00 + MO Center= -7.6D-16, -1.9D-16, 5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.627437 4 C px 49 0.573093 4 C px @@ -9340,9 +8883,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 39 -0.339400 3 O px 21 -0.298896 2 O px 35 -0.298896 3 O px 11 0.264510 1 Na px 63 -0.230287 5 C px 7 -0.156234 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.333778D-01 Symmetry=a1 - MO Center= 6.5D-16, 1.0D-14, -3.0D+00, r^2= 9.4D+00 + MO Center= 6.4D-16, 4.0D-15, -3.0D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.970444 1 Na s 10 -1.697248 1 Na s @@ -9350,9 +8893,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 66 0.117670 5 C s 76 -0.082516 6 H s 78 -0.082516 7 H s 5 0.080241 1 Na pz 52 0.080326 4 C s 23 0.073741 2 O pz - + Vector 28 Occ=0.000000D+00 E= 1.498841D-01 Symmetry=a1 - MO Center= 2.5D-17, -1.6D-16, 2.4D+00, r^2= 4.6D+00 + MO Center= 1.8D-15, 1.5D-14, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.858802 5 C s 76 -1.411752 6 H s @@ -9360,9 +8903,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 10 0.363857 1 Na s 13 0.260156 1 Na pz 65 0.237902 5 C pz 6 -0.206191 1 Na s 62 0.178615 5 C s 61 -0.123477 5 C s - + Vector 29 Occ=0.000000D+00 E= 1.671391D-01 Symmetry=b2 - MO Center= -6.4D-18, -3.0D-15, 1.1D+00, r^2= 9.0D+00 + MO Center= 9.6D-16, -2.4D-14, 1.1D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.284096 6 H s 78 -1.284096 7 H s @@ -9370,9 +8913,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 12 -0.460506 1 Na py 64 0.342128 5 C py 54 -0.137313 4 C py 4 -0.127646 1 Na py 50 0.109633 4 C py 24 0.077961 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.777214D-01 Symmetry=b1 - MO Center= -2.3D-16, 1.3D-15, -1.9D+00, r^2= 7.8D+00 + MO Center= -8.1D-15, -5.3D-17, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.382499 1 Na px 11 -0.859769 1 Na px @@ -9380,9 +8923,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 39 -0.097456 3 O px 21 -0.092807 2 O px 35 -0.092807 3 O px 53 0.057606 4 C px 63 0.040820 5 C px 49 0.028057 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.000022D-01 Symmetry=b2 - MO Center= 5.3D-16, 5.9D-16, -6.5D-01, r^2= 1.1D+01 + MO Center= 1.1D-15, 5.2D-15, -6.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.201225 1 Na py 76 -0.962819 6 H s @@ -9390,9 +8933,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 12 -0.712148 1 Na py 64 -0.261264 5 C py 4 -0.179970 1 Na py 24 0.162160 2 O s 38 -0.162160 3 O s 54 0.139988 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.309100D-01 Symmetry=a1 - MO Center= -4.9D-16, -9.6D-15, -7.1D-01, r^2= 8.1D+00 + MO Center= 4.3D-16, -8.7D-15, -7.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.474475 4 C s 9 1.431441 1 Na pz @@ -9400,9 +8943,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 55 0.952706 4 C pz 6 0.886259 1 Na s 13 -0.694328 1 Na pz 10 -0.498821 1 Na s 24 -0.366708 2 O s 38 -0.366708 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.784700D-01 Symmetry=a1 - MO Center= -2.6D-17, -1.1D-15, 6.1D-01, r^2= 5.9D+00 + MO Center= 1.1D-16, -8.7D-16, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.704361 4 C s 69 1.798545 5 C pz @@ -9410,19 +8953,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 9 -0.816210 1 Na pz 6 -0.521794 1 Na s 76 -0.424210 6 H s 78 -0.424210 7 H s 13 0.375087 1 Na pz 27 -0.361293 2 O pz - + Vector 34 Occ=0.000000D+00 E= 3.725745D-01 Symmetry=a1 - MO Center= 5.6D-17, 4.9D-16, -4.3D-02, r^2= 3.6D+00 + MO Center= 6.8D-17, -9.8D-14, -4.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.955874 4 C pz 52 -1.410294 4 C s - 24 1.026998 2 O s 38 1.026998 3 O s + 55 1.955874 4 C pz 52 -1.410295 4 C s + 24 1.026999 2 O s 38 1.026999 3 O s 69 1.026312 5 C pz 66 -1.016700 5 C s 26 0.766385 2 O py 40 -0.766385 3 O py 51 0.431360 4 C pz 9 0.296681 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.807640D-01 Symmetry=b2 - MO Center= 5.6D-17, -2.1D-15, 6.7D-01, r^2= 4.7D+00 + MO Center= 1.7D-16, 1.2D-13, 6.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.534261 4 C py 24 1.522678 2 O s @@ -9430,16 +8973,16 @@ File balance: exchanges= 3 moved= 6 time= 0.0 76 -0.788159 6 H s 78 0.788159 7 H s 26 0.487299 2 O py 40 0.487299 3 O py 27 0.464845 2 O pz 41 -0.464845 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.142204D-01 Symmetry=a2 - MO Center= -7.4D-16, -3.9D-17, -2.0D+00, r^2= 2.8D+00 + MO Center= -2.4D-15, 1.5D-15, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.997990 1 Na d -2 21 0.097913 2 O px 35 -0.097913 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.190414D-01 Symmetry=b1 - MO Center= -2.7D-15, 3.4D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 1.1D-15, 3.0D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.965993 1 Na d 1 53 -0.245874 4 C px @@ -9447,19 +8990,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 35 0.139401 3 O px 25 0.104580 2 O px 39 0.104580 3 O px 67 0.073144 5 C px 63 -0.036290 5 C px 31 -0.028962 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.211372D-01 Symmetry=a1 - MO Center= 3.1D-15, -9.1D-15, -1.6D+00, r^2= 4.1D+00 + MO Center= -9.9D-16, -1.2D-14, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.923890 1 Na d 2 55 0.746129 4 C pz + 18 0.923890 1 Na d 2 55 0.746130 4 C pz 69 0.704431 5 C pz 66 -0.540654 5 C s 24 0.323149 2 O s 38 0.323149 3 O s 16 0.255631 1 Na d 0 51 0.256438 4 C pz 26 0.237531 2 O py 40 -0.237531 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.381364D-01 Symmetry=b1 - MO Center= -3.0D-17, 5.3D-18, 1.9D+00, r^2= 2.5D+00 + MO Center= 3.2D-15, -2.3D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.014614 5 C px 63 0.981409 5 C px @@ -9467,9 +9010,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 11 0.150068 1 Na px 17 -0.089736 1 Na d 1 7 -0.061251 1 Na px 21 0.046357 2 O px 35 0.046357 3 O px 73 0.027077 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.431293D-01 Symmetry=b2 - MO Center= -1.5D-16, -1.7D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -2.8D-16, -3.2D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.191042 1 Na d -1 54 -0.922829 4 C py @@ -9477,29 +9020,29 @@ File balance: exchanges= 3 moved= 6 time= 0.0 41 0.411428 3 O pz 23 -0.241803 2 O pz 37 0.241803 3 O pz 76 0.206950 6 H s 78 -0.206950 7 H s 24 -0.174950 2 O s - + Vector 41 Occ=0.000000D+00 E= 5.676130D-01 Symmetry=a1 - MO Center= -2.1D-16, 4.3D-14, -6.1D-01, r^2= 5.8D+00 + MO Center= 1.4D-16, 4.3D-14, -6.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.123985 5 C pz 16 1.063927 1 Na d 0 - 9 1.017710 1 Na pz 6 0.814451 1 Na s + 69 1.123986 5 C pz 16 1.063927 1 Na d 0 + 9 1.017711 1 Na pz 6 0.814451 1 Na s 55 0.754119 4 C pz 52 0.550518 4 C s 48 -0.417219 4 C s 66 -0.393415 5 C s 65 -0.375720 5 C pz 18 -0.368204 1 Na d 2 - + Vector 42 Occ=0.000000D+00 E= 5.807023D-01 Symmetry=a1 - MO Center= -5.5D-17, 6.5D-15, 1.3D+00, r^2= 3.7D+00 + MO Center= 1.6D-15, 5.7D-15, 1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.381285 5 C pz 52 1.074343 4 C s + 69 1.381284 5 C pz 52 1.074342 4 C s 65 -0.770402 5 C pz 51 -0.607644 4 C pz - 55 0.569554 4 C pz 16 -0.409725 1 Na d 0 + 55 0.569554 4 C pz 16 -0.409726 1 Na d 0 75 -0.267538 6 H s 77 -0.267538 7 H s - 66 -0.235391 5 C s 9 -0.232381 1 Na pz - + 66 -0.235391 5 C s 9 -0.232382 1 Na pz + Vector 43 Occ=0.000000D+00 E= 6.367252D-01 Symmetry=b2 - MO Center= -1.4D-16, 1.4D-14, 6.2D-01, r^2= 1.7D+00 + MO Center= 2.0D-16, 1.5D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 -1.138477 4 C py 50 1.044819 4 C py @@ -9507,9 +9050,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 68 -0.283289 5 C py 22 0.250966 2 O py 36 0.250966 3 O py 76 -0.206785 6 H s 78 0.206785 7 H s 57 0.128761 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.639119D-01 Symmetry=b1 - MO Center= -2.9D-16, -7.2D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= -8.5D-16, -5.2D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.648178 4 C px 49 -0.916075 4 C px @@ -9517,9 +9060,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 17 0.377308 1 Na d 1 25 -0.202765 2 O px 39 -0.202765 3 O px 7 -0.177527 1 Na px 28 -0.050481 2 O d -2 42 0.050481 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.879849D-01 Symmetry=a1 - MO Center= 6.1D-17, -2.2D-14, 1.3D+00, r^2= 3.2D+00 + MO Center= -3.5D-15, -2.2D-14, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.330568 4 C s 66 1.007453 5 C s @@ -9527,9 +9070,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 75 -0.433505 6 H s 77 -0.433505 7 H s 65 0.308279 5 C pz 16 -0.278895 1 Na d 0 10 -0.269687 1 Na s 13 -0.249204 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.292492D-01 Symmetry=b2 - MO Center= 1.1D-17, 5.5D-15, 2.1D+00, r^2= 3.1D+00 + MO Center= -4.9D-17, 3.5D-15, 2.1D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.550079 5 C py 54 -2.563580 4 C py @@ -9537,9 +9080,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 64 -1.147225 5 C py 24 -1.128820 2 O s 38 1.128820 3 O s 27 -0.416531 2 O pz 41 0.416531 3 O pz 26 -0.329098 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.994546D-01 Symmetry=a1 - MO Center= 8.2D-17, 1.1D-13, 6.9D-01, r^2= 4.5D+00 + + Vector 47 Occ=0.000000D+00 E= 8.994547D-01 Symmetry=a1 + MO Center= 2.4D-16, 1.1D-13, 6.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.644379 4 C s 55 -2.058950 4 C pz @@ -9547,19 +9090,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 24 -1.065309 2 O s 38 -1.065309 3 O s 6 -1.029202 1 Na s 66 0.845155 5 C s 16 -0.789662 1 Na d 0 76 -0.684347 6 H s - + Vector 48 Occ=0.000000D+00 E= 9.363713D-01 Symmetry=a1 - MO Center= -8.7D-18, -9.6D-13, 1.2D+00, r^2= 5.1D+00 + MO Center= 5.0D-16, -9.3D-13, 1.2D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.281243 4 C pz 69 1.459994 5 C pz - 9 1.126235 1 Na pz 76 -1.045877 6 H s - 78 -1.045877 7 H s 6 1.024071 1 Na s - 62 -0.994325 5 C s 16 0.746783 1 Na d 0 + 55 3.281244 4 C pz 69 1.459994 5 C pz + 9 1.126235 1 Na pz 76 -1.045876 6 H s + 78 -1.045876 7 H s 6 1.024071 1 Na s + 62 -0.994324 5 C s 16 0.746783 1 Na d 0 24 0.636441 2 O s 38 0.636441 3 O s - + Vector 49 Occ=0.000000D+00 E= 9.400063D-01 Symmetry=b2 - MO Center= 1.0D-15, 7.7D-13, 7.7D-01, r^2= 5.0D+00 + MO Center= 1.4D-15, 6.7D-13, 7.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.856136 4 C py 26 0.897749 2 O py @@ -9567,28 +9110,28 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 -0.814415 3 O s 68 -0.770409 5 C py 75 -0.553909 6 H s 77 0.553909 7 H s 27 0.497510 2 O pz 41 -0.497510 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.558750D-01 Symmetry=a1 - MO Center= 5.4D-17, 1.2D-13, 2.7D-01, r^2= 4.4D+00 + MO Center= 1.2D-16, 2.0D-13, 2.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.596514 4 C s 66 -2.258461 5 C s + 52 2.596515 4 C s 66 -2.258461 5 C s 26 -1.072539 2 O py 40 1.072539 3 O py 62 0.867819 5 C s 22 0.568052 2 O py - 36 -0.568052 3 O py 24 -0.558261 2 O s - 38 -0.558261 3 O s 76 0.473746 6 H s - + 36 -0.568052 3 O py 24 -0.558262 2 O s + 38 -0.558262 3 O s 76 0.473747 6 H s + Vector 51 Occ=0.000000D+00 E= 9.848477D-01 Symmetry=a2 - MO Center= -1.1D-15, -2.1D-14, -3.3D-02, r^2= 2.7D+00 + MO Center= -1.5D-15, -1.2D-14, -3.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.805708 2 O px 39 -0.805708 3 O px 21 -0.676932 2 O px 35 0.676932 3 O px 14 0.224458 1 Na d -2 70 -0.049345 5 C d -2 28 -0.031531 2 O d -2 42 -0.031531 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.072979D+00 Symmetry=b2 - MO Center= 2.0D-16, 1.2D-13, 8.6D-01, r^2= 3.7D+00 + MO Center= 9.4D-17, -6.7D-15, 8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.231806 4 C py 68 -1.638130 5 C py @@ -9596,9 +9139,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 75 -0.592574 6 H s 77 0.592574 7 H s 26 -0.508890 2 O py 40 -0.508890 3 O py 22 0.411552 2 O py 36 0.411552 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.087909D+00 Symmetry=a1 - MO Center= -1.1D-16, -1.5D-13, 1.2D+00, r^2= 4.0D+00 + MO Center= -1.5D-17, -3.8D-14, 1.2D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.213748 5 C s 55 -4.859250 4 C pz @@ -9606,9 +9149,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 62 -1.437146 5 C s 48 1.022786 4 C s 9 -0.924562 1 Na pz 6 -0.868349 1 Na s 26 -0.769751 2 O py 40 0.769751 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.110068D+00 Symmetry=b1 - MO Center= 1.1D-16, 2.2D-14, -4.2D-02, r^2= 3.1D+00 + MO Center= -1.8D-16, 1.2D-14, -4.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.059987 2 O px 39 1.059987 3 O px @@ -9616,29 +9159,29 @@ File balance: exchanges= 3 moved= 6 time= 0.0 35 -0.662328 3 O px 17 0.270973 1 Na d 1 7 -0.212531 1 Na px 67 0.139762 5 C px 49 0.104653 4 C px 73 -0.066327 5 C d 1 - + Vector 55 Occ=0.000000D+00 E= 1.177367D+00 Symmetry=a1 - MO Center= 1.3D-17, -2.0D-14, 1.3D-01, r^2= 3.5D+00 + MO Center= 3.2D-16, -3.2D-15, 1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.129824 4 C s 27 -1.279033 2 O pz + 52 2.129825 4 C s 27 -1.279033 2 O pz 41 -1.279033 3 O pz 6 -0.829911 1 Na s - 9 -0.760048 1 Na pz 66 -0.699401 5 C s + 9 -0.760048 1 Na pz 66 -0.699402 5 C s 24 -0.636744 2 O s 38 -0.636744 3 O s 23 0.599411 2 O pz 37 0.599411 3 O pz - + Vector 56 Occ=0.000000D+00 E= 1.326938D+00 Symmetry=b2 - MO Center= -8.0D-17, 1.4D-14, -1.7D-01, r^2= 3.8D+00 + MO Center= -1.1D-16, -2.4D-15, -1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.465836 2 O pz 41 -1.465836 3 O pz 54 1.327486 4 C py 8 -0.758157 1 Na py 15 -0.704252 1 Na d -1 23 -0.651255 2 O pz 37 0.651255 3 O pz 24 0.468998 2 O s - 38 -0.468998 3 O s 68 0.462633 5 C py - + 38 -0.468998 3 O s 68 0.462634 5 C py + Vector 57 Occ=0.000000D+00 E= 1.375887D+00 Symmetry=b1 - MO Center= 7.2D-18, 7.3D-14, 9.7D-01, r^2= 1.6D+00 + MO Center= 4.4D-17, 7.3D-14, 9.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.607436 4 C d 1 73 -0.538182 5 C d 1 @@ -9646,9 +9189,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 42 -0.226914 3 O d -2 17 0.126479 1 Na d 1 25 -0.124482 2 O px 39 -0.124482 3 O px 63 0.111243 5 C px 49 -0.107878 4 C px - + Vector 58 Occ=0.000000D+00 E= 1.441819D+00 Symmetry=a2 - MO Center= 1.7D-17, -1.3D-14, 3.9D-01, r^2= 1.6D+00 + MO Center= 1.1D-16, -1.2D-14, 3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.597728 4 C d -2 28 -0.287021 2 O d -2 @@ -9656,9 +9199,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 31 0.257720 2 O d 1 45 -0.257720 3 O d 1 25 0.144149 2 O px 39 -0.144149 3 O px 14 0.090734 1 Na d -2 21 0.045881 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.651299D+00 Symmetry=a2 - MO Center= 1.3D-16, 5.6D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 1.6D-16, 6.0D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.957095 5 C d -2 28 0.134753 2 O d -2 @@ -9666,19 +9209,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 31 -0.100707 2 O d 1 45 0.100707 3 O d 1 21 -0.055114 2 O px 35 0.055114 3 O px 25 0.037176 2 O px 39 -0.037176 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.722018D+00 Symmetry=a1 - MO Center= 1.8D-16, -2.0D-14, -5.1D-02, r^2= 3.0D+00 + MO Center= 1.5D-16, -3.7D-15, -5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.213127 2 O s 38 2.213127 3 O s 55 1.698376 4 C pz 20 -0.994979 2 O s 34 -0.994979 3 O s 9 -0.899894 1 Na pz - 6 -0.856920 1 Na s 26 0.805153 2 O py + 6 -0.856921 1 Na s 26 0.805153 2 O py 40 -0.805153 3 O py 66 -0.791842 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.757452D+00 Symmetry=a1 - MO Center= -3.6D-17, 5.7D-14, 5.4D-01, r^2= 2.1D+00 + MO Center= -8.8D-17, 4.9D-14, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.561697 4 C s 24 -1.410118 2 O s @@ -9686,9 +9229,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 20 0.692413 2 O s 34 0.692413 3 O s 48 -0.502862 4 C s 55 0.502394 4 C pz 26 -0.489878 2 O py 40 0.489878 3 O py - + Vector 62 Occ=0.000000D+00 E= 1.832005D+00 Symmetry=b2 - MO Center= 6.4D-17, 2.4D-13, 1.2D-01, r^2= 2.0D+00 + MO Center= 2.9D-17, 2.4D-13, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.595329 5 C py 30 0.565685 2 O d 0 @@ -9696,9 +9239,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 22 0.275080 2 O py 36 0.275080 3 O py 15 0.264096 1 Na d -1 8 0.240393 1 Na py 54 -0.221048 4 C py 50 0.210403 4 C py - + Vector 63 Occ=0.000000D+00 E= 1.857722D+00 Symmetry=a2 - MO Center= 9.0D-16, 1.9D-11, -6.3D-02, r^2= 1.9D+00 + MO Center= 9.7D-16, 1.8D-11, -6.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.545421 2 O d 1 45 -0.545421 3 O d 1 @@ -9706,9 +9249,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 14 0.121249 1 Na d -2 25 0.084417 2 O px 39 -0.084417 3 O px 21 -0.054502 2 O px 35 0.054502 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.859975D+00 Symmetry=b1 - MO Center= -5.8D-17, -1.9D-11, 2.9D-01, r^2= 2.4D+00 + MO Center= -3.9D-17, -1.8D-11, 2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.587136 2 O d 1 45 0.587136 3 O d 1 @@ -9716,9 +9259,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 42 -0.248029 3 O d -2 17 0.202464 1 Na d 1 59 0.153416 4 C d 1 67 0.142022 5 C px 7 -0.134424 1 Na px 53 -0.131551 4 C px - + Vector 65 Occ=0.000000D+00 E= 1.895753D+00 Symmetry=b2 - MO Center= -7.9D-16, 6.5D-14, 6.9D-02, r^2= 2.6D+00 + MO Center= -7.8D-16, 6.6D-14, 6.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.340314 4 C py 24 3.193332 2 O s @@ -9726,19 +9269,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 20 -1.132288 2 O s 34 1.132288 3 O s 26 0.729295 2 O py 40 0.729295 3 O py 76 -0.509206 6 H s 78 0.509206 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.940814D+00 Symmetry=a1 - MO Center= 1.4D-16, -9.5D-14, 3.8D-01, r^2= 2.5D+00 + MO Center= 2.0D-16, -1.4D-13, 3.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.247452 4 C pz 52 -1.992121 4 C s 24 1.063103 2 O s 38 1.063103 3 O s - 66 -0.916901 5 C s 9 0.789134 1 Na pz + 66 -0.916900 5 C s 9 0.789134 1 Na pz 6 0.742620 1 Na s 26 0.534702 2 O py 40 -0.534702 3 O py 30 -0.495778 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.995619D+00 Symmetry=b2 - MO Center= 1.5D-17, 1.9D-14, 3.2D-01, r^2= 2.3D+00 + MO Center= 4.3D-18, 8.9D-14, 3.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.277859 4 C py 24 1.422674 2 O s @@ -9746,9 +9289,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 27 0.618399 2 O pz 41 -0.618399 3 O pz 32 0.464588 2 O d 2 46 -0.464588 3 O d 2 57 -0.423267 4 C d -1 71 0.416130 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.028643D+00 Symmetry=a1 - MO Center= 1.1D-16, -2.2D-13, 1.3D+00, r^2= 2.3D+00 + MO Center= 6.2D-17, -2.4D-13, 1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.550771 5 C s 55 -0.894605 4 C pz @@ -9756,9 +9299,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 -0.557955 3 O s 75 -0.438517 6 H s 77 -0.438517 7 H s 62 -0.433642 5 C s 69 -0.398632 5 C pz 30 -0.295424 2 O d 0 - + Vector 69 Occ=0.000000D+00 E= 2.063189D+00 Symmetry=b1 - MO Center= -2.8D-17, -2.6D-14, 7.9D-01, r^2= 2.3D+00 + MO Center= 4.5D-18, -2.7D-14, 7.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.670802 5 C d 1 53 -0.585143 4 C px @@ -9766,9 +9309,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 28 0.378088 2 O d -2 42 -0.378088 3 O d -2 25 0.305792 2 O px 39 0.305792 3 O px 67 0.268980 5 C px 59 0.236292 4 C d 1 - + Vector 70 Occ=0.000000D+00 E= 2.113775D+00 Symmetry=b2 - MO Center= -3.9D-17, 3.4D-14, 1.3D+00, r^2= 2.4D+00 + MO Center= -3.0D-17, 2.8D-14, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.041154 4 C py 24 1.531711 2 O s @@ -9776,9 +9319,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 71 -0.759275 5 C d -1 75 -0.638072 6 H s 77 0.638072 7 H s 20 -0.497698 2 O s 34 0.497698 3 O s 27 0.468434 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.175610D+00 Symmetry=a1 - MO Center= 6.7D-17, -6.4D-14, 1.2D+00, r^2= 2.0D+00 + MO Center= 5.7D-17, -6.7D-14, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.416766 4 C pz 66 -0.826394 5 C s @@ -9786,9 +9329,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 0.592902 3 O s 72 -0.579068 5 C d 0 74 -0.555313 5 C d 2 60 0.525380 4 C d 2 48 0.354532 4 C s 51 0.316509 4 C pz - + Vector 72 Occ=0.000000D+00 E= 2.448672D+00 Symmetry=a1 - MO Center= 2.6D-16, -3.8D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 2.4D-16, -5.1D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.964411 5 C s 52 -2.467863 4 C s @@ -9796,9 +9339,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 72 0.849627 5 C d 0 60 0.624180 4 C d 2 58 -0.516020 4 C d 0 48 0.467152 4 C s 51 -0.376742 4 C pz 65 -0.335891 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.489618D+00 Symmetry=b1 - MO Center= -1.8D-16, -3.4D-14, 4.5D-01, r^2= 1.7D+00 + MO Center= -1.4D-16, -3.4D-14, 4.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.885540 4 C d 1 28 -0.600665 2 O d -2 @@ -9806,18 +9349,18 @@ File balance: exchanges= 3 moved= 6 time= 0.0 25 -0.298866 2 O px 39 -0.298866 3 O px 53 0.234883 4 C px 49 0.195438 4 C px 17 -0.072548 1 Na d 1 7 0.063535 1 Na px - - Vector 74 Occ=0.000000D+00 E= 2.657061D+00 Symmetry=a2 - MO Center= 4.8D-17, -5.1D-15, 3.0D-01, r^2= 1.6D+00 + + Vector 74 Occ=0.000000D+00 E= 2.657062D+00 Symmetry=a2 + MO Center= 1.2D-16, -4.7D-15, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.031949 4 C d -2 28 0.543993 2 O d -2 42 0.543993 3 O d -2 31 -0.423894 2 O d 1 45 0.423894 3 O d 1 25 0.251411 2 O px 39 -0.251411 3 O px 70 -0.104291 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.797520D+00 Symmetry=b2 - MO Center= -1.9D-17, 6.9D-14, 5.6D-01, r^2= 2.1D+00 + MO Center= -3.1D-17, 1.2D-13, 5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.213884 2 O s 38 -2.213884 3 O s @@ -9825,9 +9368,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 41 -0.900719 3 O pz 20 -0.821648 2 O s 34 0.821648 3 O s 50 0.824030 4 C py 26 0.786368 2 O py 40 0.786368 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.932593D+00 Symmetry=a1 - MO Center= -6.1D-18, -8.1D-14, 1.6D-01, r^2= 2.2D+00 + MO Center= -2.1D-17, -4.0D-13, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.625112 4 C s 24 2.464625 2 O s @@ -9835,9 +9378,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 26 1.424113 2 O py 40 -1.424113 3 O py 48 -1.318629 4 C s 32 -0.711676 2 O d 2 46 -0.711676 3 O d 2 20 -0.706213 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.000171D+00 Symmetry=b2 - MO Center= 5.4D-17, -4.8D-14, 4.5D-01, r^2= 2.2D+00 + MO Center= 4.0D-17, 1.9D-13, 4.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.967536 2 O s 38 -1.967536 3 O s @@ -9845,9 +9388,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 50 1.143439 4 C py 26 0.941185 2 O py 40 0.941185 3 O py 32 -0.614806 2 O d 2 46 0.614806 3 O d 2 68 -0.606533 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.103357D+00 Symmetry=a1 - MO Center= -3.0D-17, 2.8D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.3D-17, 5.2D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.152434 4 C s 58 -0.974814 4 C d 0 @@ -9855,69 +9398,69 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 -0.835986 3 O s 29 -0.749118 2 O d -1 43 0.749118 3 O d -1 27 -0.632615 2 O pz 41 -0.632615 3 O pz 48 0.629703 4 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844127D+01 Symmetry=a1 - MO Center= -1.3D-23, 2.4D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, 1.1D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909367D+01 Symmetry=b2 - MO Center= -6.1D-17, -6.0D-11, -2.4D-02, r^2= 1.3D+00 + MO Center= 2.1D-17, -7.2D-11, -2.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703722 2 O s 33 -0.703722 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909360D+01 Symmetry=a1 - MO Center= 6.5D-22, 6.0D-11, -2.4D-02, r^2= 1.3D+00 + MO Center= -8.3D-21, 7.2D-11, -2.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703688 2 O s 33 0.703688 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.028043D+01 Symmetry=a1 - MO Center= 4.7D-20, -1.1D-17, 5.9D-01, r^2= 2.8D-02 + MO Center= 3.4D-20, -1.9D-17, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995129 4 C s 48 0.036574 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018404D+01 Symmetry=a1 - MO Center= 3.8D-21, 3.3D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 4.8D-21, -8.5D-19, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995212 5 C s 62 0.033790 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.179754D+00 Symmetry=a1 - MO Center= -7.2D-18, 1.9D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= 3.6D-18, -1.7D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026716 1 Na s 1 -0.246119 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.113130D+00 Symmetry=a1 - MO Center= -1.0D-16, 5.4D-16, -1.9D+00, r^2= 3.5D-01 + MO Center= -6.6D-16, 1.5D-15, -1.9D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.980843 1 Na pz 24 0.045093 2 O s 38 0.045093 3 O s 20 0.040003 2 O s 34 0.040003 3 O s 48 0.032365 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.112487D+00 Symmetry=b1 - MO Center= 1.2D-16, -8.0D-18, -2.0D+00, r^2= 2.4D-01 + MO Center= 5.5D-16, 6.8D-18, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995987 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.111537D+00 Symmetry=b2 - MO Center= -6.4D-17, -3.2D-16, -2.0D+00, r^2= 2.4D-01 + MO Center= 1.0D-16, -8.1D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994677 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.020372D+00 Symmetry=a1 - MO Center= 1.6D-17, -2.3D-16, 1.1D-01, r^2= 1.2D+00 + MO Center= -1.1D-17, 7.3D-15, 1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.278445 2 O s 34 0.278445 3 O s @@ -9925,9 +9468,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 48 0.257649 4 C s 5 -0.169876 1 Na pz 47 -0.133380 4 C s 19 -0.129084 2 O s 33 -0.129084 3 O s 22 0.098879 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.285059D-01 Symmetry=b2 - MO Center= -5.1D-16, 9.0D-16, 1.3D-01, r^2= 1.4D+00 + MO Center= -2.5D-16, -1.1D-14, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.337196 2 O s 38 -0.337196 3 O s @@ -9935,9 +9478,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 50 -0.256842 4 C py 19 -0.151582 2 O s 33 0.151582 3 O s 22 0.075901 2 O py 36 0.075901 3 O py 23 0.051450 2 O pz - + Vector 12 Occ=1.000000D+00 E=-6.817390D-01 Symmetry=a1 - MO Center= 6.0D-17, 3.4D-16, 1.7D+00, r^2= 1.4D+00 + MO Center= -8.3D-17, 1.2D-15, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.357197 5 C s 66 0.310849 5 C s @@ -9945,9 +9488,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 48 0.141465 4 C s 75 0.127518 6 H s 77 0.127518 7 H s 24 -0.117920 2 O s 38 -0.117920 3 O s 52 0.109642 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.058069D-01 Symmetry=a1 - MO Center= 8.1D-19, 3.2D-16, 1.2D+00, r^2= 2.8D+00 + MO Center= -5.1D-18, 1.1D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.292451 5 C pz 48 0.271588 4 C s @@ -9955,9 +9498,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 -0.224864 3 O s 20 -0.144245 2 O s 34 -0.144245 3 O s 75 -0.143001 6 H s 77 -0.143001 7 H s 22 0.140834 2 O py - + Vector 14 Occ=1.000000D+00 E=-4.365546D-01 Symmetry=b2 - MO Center= -2.2D-16, 9.5D-14, 1.3D+00, r^2= 2.9D+00 + MO Center= -5.2D-16, -5.1D-14, 1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.342884 5 C py 50 0.238567 4 C py @@ -9965,9 +9508,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 24 0.176234 2 O s 38 -0.176234 3 O s 75 -0.176525 6 H s 77 0.176525 7 H s 68 0.147579 5 C py 22 -0.139101 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.325171D-01 Symmetry=a1 - MO Center= -1.1D-15, -9.2D-14, 5.5D-01, r^2= 2.4D+00 + MO Center= 3.2D-16, 4.9D-14, 5.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.349517 4 C pz 22 -0.299082 2 O py @@ -9975,18 +9518,18 @@ File balance: exchanges= 3 moved= 6 time= 0.0 24 0.200073 2 O s 38 0.200073 3 O s 26 -0.175208 2 O py 40 0.175208 3 O py 69 -0.125258 5 C pz 20 0.109202 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.919000D-01 Symmetry=b1 - MO Center= 6.5D-16, -2.2D-15, 2.8D-01, r^2= 1.6D+00 + MO Center= -1.8D-16, 8.1D-15, 2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382274 4 C px 21 0.311146 2 O px 35 0.311146 3 O px 53 0.206892 4 C px 25 0.195168 2 O px 39 0.195168 3 O px 63 0.087086 5 C px 67 0.048886 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.844117D-01 Symmetry=b2 - MO Center= 5.9D-30, -6.1D-17, 9.9D-01, r^2= 3.2D+00 + MO Center= -2.9D-16, 5.4D-15, 9.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.288523 5 C py 50 0.280774 4 C py @@ -9994,9 +9537,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 23 -0.180702 2 O pz 37 0.180702 3 O pz 75 0.175568 6 H s 77 -0.175568 7 H s 76 0.173897 6 H s 78 -0.173897 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.617783D-01 Symmetry=a1 - MO Center= 7.7D-17, 1.0D-14, 2.0D-01, r^2= 2.3D+00 + MO Center= -1.5D-17, 8.8D-15, 2.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403119 2 O pz 37 0.403119 3 O pz @@ -10004,17 +9547,17 @@ File balance: exchanges= 3 moved= 6 time= 0.0 65 0.234954 5 C pz 66 -0.220556 5 C s 6 -0.188644 1 Na s 51 -0.143965 4 C pz 69 0.102427 5 C pz 9 -0.099913 1 Na pz - + Vector 19 Occ=1.000000D+00 E=-2.481329D-01 Symmetry=a2 - MO Center= 1.0D-15, 1.2D-15, -1.2D-02, r^2= 1.9D+00 + MO Center= 4.1D-15, -3.2D-15, -1.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451916 2 O px 35 -0.451916 3 O px 25 0.361460 2 O px 39 -0.361460 3 O px 56 -0.042077 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.409218D-01 Symmetry=b2 - MO Center= -3.2D-16, -1.6D-14, 7.3D-02, r^2= 2.1D+00 + MO Center= -2.9D-15, -1.3D-14, 7.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.332492 2 O pz 37 0.332492 3 O pz @@ -10022,9 +9565,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 26 0.261825 2 O py 40 0.261825 3 O py 27 -0.226262 2 O pz 41 0.226262 3 O pz 54 0.146379 4 C py 8 -0.072187 1 Na py - + Vector 21 Occ=0.000000D+00 E=-9.045771D-02 Symmetry=b1 - MO Center= -8.0D-17, -6.6D-16, 1.5D+00, r^2= 2.1D+00 + MO Center= 1.5D-16, -5.7D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.490194 5 C px 63 0.451660 5 C px @@ -10032,9 +9575,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 25 -0.183072 2 O px 39 -0.183072 3 O px 49 0.162912 4 C px 53 0.102972 4 C px 7 -0.082144 1 Na px 59 -0.034523 4 C d 1 - - Vector 22 Occ=0.000000D+00 E=-3.457304D-03 Symmetry=a1 - MO Center= 1.2D-16, -4.7D-17, -2.3D+00, r^2= 9.0D+00 + + Vector 22 Occ=0.000000D+00 E=-3.457303D-03 Symmetry=a1 + MO Center= 1.2D-14, 8.4D-15, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.150710 1 Na s 2 -0.198244 1 Na s @@ -10042,18 +9585,18 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 -0.131311 3 O s 9 -0.113667 1 Na pz 6 -0.104448 1 Na s 23 0.068060 2 O pz 37 0.068060 3 O pz 20 -0.059158 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.887291D-02 Symmetry=b1 - MO Center= 1.6D-15, 8.6D-16, -2.0D+00, r^2= 1.4D+01 + MO Center= -1.8D-15, 9.0D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.031067 1 Na px 49 -0.134413 4 C px 53 -0.130900 4 C px 67 0.059346 5 C px 3 -0.057291 1 Na px 7 -0.039280 1 Na px 63 0.026941 5 C px - + Vector 24 Occ=0.000000D+00 E= 2.926401D-02 Symmetry=b2 - MO Center= -1.5D-17, 4.0D-17, -2.1D+00, r^2= 1.5D+01 + MO Center= -4.5D-17, -3.0D-15, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.089343 1 Na py 24 0.114294 2 O s @@ -10061,9 +9604,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 50 0.053774 4 C py 26 -0.051479 2 O py 40 -0.051479 3 O py 22 -0.048835 2 O py 36 -0.048835 3 O py 20 0.048590 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.569386D-02 Symmetry=a1 - MO Center= -7.3D-16, 2.1D-16, -1.6D+00, r^2= 1.6D+01 + MO Center= -9.9D-15, -7.3D-15, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.229860 1 Na pz 10 0.473238 1 Na s @@ -10071,9 +9614,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 9 -0.238715 1 Na pz 24 -0.178318 2 O s 38 -0.178318 3 O s 55 -0.120738 4 C pz 69 -0.087327 5 C pz 52 -0.086579 4 C s - + Vector 26 Occ=0.000000D+00 E= 1.020881D-01 Symmetry=b1 - MO Center= 2.1D-16, 1.5D-15, 7.5D-01, r^2= 2.7D+00 + MO Center= -8.7D-15, 6.2D-16, 7.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.616415 4 C px 49 0.557681 4 C px @@ -10081,9 +9624,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 39 -0.326264 3 O px 21 -0.276589 2 O px 35 -0.276589 3 O px 63 -0.270540 5 C px 11 0.225296 1 Na px 7 -0.142168 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.334549D-01 Symmetry=a1 - MO Center= -1.4D-15, 3.9D-18, -3.0D+00, r^2= 9.4D+00 + MO Center= -1.6D-15, -7.1D-15, -3.0D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.969553 1 Na s 10 -1.699841 1 Na s @@ -10091,9 +9634,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 66 0.106348 5 C s 5 0.081105 1 Na pz 23 0.073548 2 O pz 37 0.073548 3 O pz 27 0.072532 2 O pz 41 0.072532 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.614733D-01 Symmetry=a1 - MO Center= 5.6D-16, -3.2D-14, 2.4D+00, r^2= 4.6D+00 + MO Center= -2.1D-15, 1.8D-15, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.770629 5 C s 76 -1.439649 6 H s @@ -10101,9 +9644,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 10 0.306037 1 Na s 65 0.254495 5 C pz 13 0.216787 1 Na pz 62 0.177583 5 C s 9 0.148131 1 Na pz 6 -0.129417 1 Na s - + Vector 29 Occ=0.000000D+00 E= 1.701920D-01 Symmetry=b2 - MO Center= -1.2D-18, 2.6D-14, 7.6D-01, r^2= 9.8D+00 + MO Center= -2.7D-16, 4.5D-15, 7.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.213379 6 H s 78 -1.213379 7 H s @@ -10111,9 +9654,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 12 -0.514108 1 Na py 64 0.321757 5 C py 4 -0.140843 1 Na py 54 -0.127516 4 C py 50 0.111222 4 C py 24 0.090671 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.784118D-01 Symmetry=b1 - MO Center= -5.1D-16, 7.9D-16, -1.9D+00, r^2= 7.8D+00 + MO Center= 1.3D-14, 8.1D-17, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.383274 1 Na px 11 -0.859910 1 Na px @@ -10121,9 +9664,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 39 -0.099675 3 O px 21 -0.094063 2 O px 35 -0.094063 3 O px 53 0.053155 4 C px 63 0.041459 5 C px 49 0.026728 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.020089D-01 Symmetry=b2 - MO Center= -1.8D-15, 7.7D-15, -3.1D-01, r^2= 1.1D+01 + MO Center= -3.6D-16, 6.8D-15, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.136198 1 Na py 76 -1.061440 6 H s @@ -10131,9 +9674,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 12 -0.674240 1 Na py 64 -0.285742 5 C py 4 -0.169764 1 Na py 24 0.154283 2 O s 38 -0.154283 3 O s 54 0.148414 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.359608D-01 Symmetry=a1 - MO Center= -9.0D-16, -9.3D-15, -9.5D-01, r^2= 8.2D+00 + MO Center= -3.7D-16, -2.9D-15, -9.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.491596 1 Na pz 52 1.236133 4 C s @@ -10141,29 +9684,29 @@ File balance: exchanges= 3 moved= 6 time= 0.0 69 0.832242 5 C pz 55 0.827766 4 C pz 13 -0.744383 1 Na pz 10 -0.549540 1 Na s 24 -0.359281 2 O s 38 -0.359281 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.846493D-01 Symmetry=a1 - MO Center= 9.1D-17, 4.8D-16, 8.9D-01, r^2= 5.2D+00 + MO Center= 6.2D-16, -3.6D-16, 8.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.914070 4 C s 69 1.876442 5 C pz 66 -1.456892 5 C s 55 1.062417 4 C pz - 9 -0.681509 1 Na pz 6 -0.423482 1 Na s + 9 -0.681509 1 Na pz 6 -0.423483 1 Na s 27 -0.362023 2 O pz 41 -0.362023 3 O pz 76 -0.360238 6 H s 78 -0.360238 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.734126D-01 Symmetry=a1 - MO Center= 2.1D-16, -1.1D-13, -3.0D-02, r^2= 3.7D+00 + MO Center= -3.9D-15, -1.3D-13, -3.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.987170 4 C pz 52 -1.334600 4 C s 66 -1.063108 5 C s 69 1.065486 5 C pz - 24 1.017520 2 O s 38 1.017520 3 O s + 24 1.017521 2 O s 38 1.017521 3 O s 26 0.760490 2 O py 40 -0.760490 3 O py 51 0.432839 4 C pz 9 0.296324 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.818254D-01 Symmetry=b2 - MO Center= -7.0D-18, 1.3D-13, 6.7D-01, r^2= 4.7D+00 + + Vector 35 Occ=0.000000D+00 E= 3.818255D-01 Symmetry=b2 + MO Center= -3.3D-18, 1.4D-13, 6.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.545994 4 C py 24 1.529510 2 O s @@ -10171,17 +9714,17 @@ File balance: exchanges= 3 moved= 6 time= 0.0 76 -0.807411 6 H s 78 0.807411 7 H s 26 0.488348 2 O py 40 0.488348 3 O py 27 0.465018 2 O pz 41 -0.465018 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.144923D-01 Symmetry=a2 - MO Center= 1.5D-15, 1.8D-16, -2.0D+00, r^2= 2.8D+00 + MO Center= 3.9D-16, 4.7D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.998524 1 Na d -2 21 0.097330 2 O px 35 -0.097330 3 O px 25 0.027809 2 O px 39 -0.027809 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.198897D-01 Symmetry=b1 - MO Center= -3.5D-15, 3.1D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 9.3D-17, 3.5D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.965601 1 Na d 1 53 -0.251524 4 C px @@ -10189,9 +9732,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 35 0.140595 3 O px 25 0.109653 2 O px 39 0.109653 3 O px 67 0.056334 5 C px 31 -0.028673 2 O d 1 45 -0.028673 3 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.214735D-01 Symmetry=a1 - MO Center= 4.4D-15, -2.7D-15, -1.6D+00, r^2= 4.1D+00 + + Vector 38 Occ=0.000000D+00 E= 4.214736D-01 Symmetry=a1 + MO Center= -1.2D-15, -1.3D-14, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.922346 1 Na d 2 55 0.777642 4 C pz @@ -10199,9 +9742,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 24 0.333343 2 O s 38 0.333343 3 O s 51 0.263802 4 C pz 16 0.253473 1 Na d 0 26 0.244987 2 O py 40 -0.244987 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.436521D-01 Symmetry=b2 - MO Center= 2.1D-16, -2.7D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -2.4D-16, -3.3D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.191703 1 Na d -1 54 -0.935601 4 C py @@ -10209,9 +9752,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 41 0.414635 3 O pz 23 -0.242648 2 O pz 37 0.242648 3 O pz 76 0.217841 6 H s 78 -0.217841 7 H s 24 -0.180645 2 O s - + Vector 40 Occ=0.000000D+00 E= 5.686703D-01 Symmetry=a1 - MO Center= -9.7D-17, 3.7D-14, -1.1D+00, r^2= 4.6D+00 + MO Center= 1.9D-16, 4.1D-14, -1.1D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.125789 1 Na d 0 9 1.046510 1 Na pz @@ -10219,9 +9762,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 55 0.634294 4 C pz 48 -0.432131 4 C s 18 -0.377582 1 Na d 2 66 -0.342434 5 C s 52 0.326733 4 C s 27 0.304153 2 O pz - + Vector 41 Occ=0.000000D+00 E= 5.910300D-01 Symmetry=b1 - MO Center= -7.6D-17, -1.1D-16, 1.4D+00, r^2= 2.8D+00 + MO Center= -1.3D-15, -9.4D-17, 1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.887769 5 C px 67 -0.698591 5 C px @@ -10229,19 +9772,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 17 -0.199662 1 Na d 1 11 0.145133 1 Na px 25 0.061208 2 O px 39 0.061208 3 O px 21 0.059994 2 O px 35 0.059994 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.922298D-01 Symmetry=a1 - MO Center= -8.7D-17, 7.3D-15, 1.7D+00, r^2= 2.7D+00 + MO Center= 1.1D-16, 7.0D-15, 1.7D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.550422 5 C pz 52 1.053293 4 C s + 69 1.550421 5 C pz 52 1.053293 4 C s 65 -0.842797 5 C pz 55 0.710748 4 C pz 51 -0.588755 4 C pz 66 -0.283126 5 C s 75 -0.284295 6 H s 77 -0.284295 7 H s 76 -0.190268 6 H s 78 -0.190268 7 H s - + Vector 43 Occ=0.000000D+00 E= 6.368402D-01 Symmetry=b2 - MO Center= -4.0D-17, 9.2D-15, 6.2D-01, r^2= 1.7D+00 + MO Center= -1.3D-16, 8.5D-15, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.174104 4 C py 50 -1.045234 4 C py @@ -10249,9 +9792,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 22 -0.251639 2 O py 36 -0.251639 3 O py 68 0.248853 5 C py 76 0.190433 6 H s 78 -0.190433 7 H s 57 -0.129466 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.777374D-01 Symmetry=b1 - MO Center= -1.5D-16, -3.9D-16, 1.2D+00, r^2= 3.4D+00 + MO Center= -9.7D-16, -6.5D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.525351 4 C px 67 -1.111443 5 C px @@ -10259,9 +9802,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 17 0.336592 1 Na d 1 25 -0.196937 2 O px 39 -0.196937 3 O px 7 -0.180412 1 Na px 59 -0.045833 4 C d 1 28 -0.043195 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.023074D-01 Symmetry=a1 - MO Center= 3.6D-17, -1.7D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 5.7D-17, -2.0D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.542756 4 C s 48 -1.005155 4 C s @@ -10269,9 +9812,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 75 -0.442147 6 H s 77 -0.442147 7 H s 16 -0.297553 1 Na d 0 65 0.280418 5 C pz 10 -0.269781 1 Na s 55 0.265450 4 C pz - + Vector 46 Occ=0.000000D+00 E= 8.389279D-01 Symmetry=b2 - MO Center= 7.7D-18, 7.1D-15, 2.1D+00, r^2= 3.0D+00 + MO Center= -2.6D-16, 3.5D-14, 2.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.523922 5 C py 54 -2.525477 4 C py @@ -10279,58 +9822,58 @@ File balance: exchanges= 3 moved= 6 time= 0.0 64 -1.154978 5 C py 24 -1.111478 2 O s 38 1.111478 3 O s 27 -0.416332 2 O pz 41 0.416332 3 O pz 26 -0.327809 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.027782D-01 Symmetry=a1 - MO Center= 1.4D-17, 1.1D-13, 5.0D-01, r^2= 4.5D+00 + MO Center= 5.0D-15, 6.7D-15, 5.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.628417 4 C s 55 -2.364549 4 C pz + 52 3.628416 4 C s 55 -2.364549 4 C pz 9 -1.335941 1 Na pz 48 -1.181887 4 C s 6 -1.123261 1 Na s 24 -1.120082 2 O s 38 -1.120082 3 O s 16 -0.848590 1 Na d 0 - 66 0.824617 5 C s 76 -0.581737 6 H s - + 66 0.824617 5 C s 76 -0.581738 6 H s + Vector 48 Occ=0.000000D+00 E= 9.412612D-01 Symmetry=b2 - MO Center= 8.8D-16, -1.5D-12, 7.6D-01, r^2= 5.0D+00 + MO Center= 1.3D-15, -1.6D-12, 7.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.859246 4 C py 26 0.901509 2 O py 40 0.901509 3 O py 24 0.819356 2 O s - 38 -0.819356 3 O s 68 -0.776659 5 C py + 38 -0.819356 3 O s 68 -0.776660 5 C py 75 -0.552018 6 H s 77 0.552018 7 H s 27 0.500214 2 O pz 41 -0.500214 3 O pz - + Vector 49 Occ=0.000000D+00 E= 9.451569D-01 Symmetry=a1 - MO Center= 9.9D-18, 1.5D-12, 9.8D-01, r^2= 5.1D+00 + MO Center= 1.4D-16, 1.6D-12, 9.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.157952 4 C pz 69 1.593597 5 C pz - 9 1.023397 1 Na pz 6 0.985018 1 Na s + 9 1.023398 1 Na pz 6 0.985019 1 Na s 76 -0.889397 6 H s 78 -0.889397 7 H s - 52 0.820599 4 C s 66 -0.794570 5 C s + 52 0.820599 4 C s 66 -0.794571 5 C s 16 0.685816 1 Na d 0 62 -0.676404 5 C s - + Vector 50 Occ=0.000000D+00 E= 9.629108D-01 Symmetry=a1 - MO Center= 1.7D-17, -6.6D-14, 6.1D-01, r^2= 4.7D+00 + MO Center= -1.5D-16, -1.1D-13, 6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.276474 4 C s 66 -1.775009 5 C s 26 -1.123685 2 O py 40 1.123685 3 O py - 62 1.041678 5 C s 55 -0.953638 4 C pz + 62 1.041678 5 C s 55 -0.953639 4 C pz 76 0.721005 6 H s 78 0.721005 7 H s - 24 -0.711041 2 O s 38 -0.711041 3 O s - + 24 -0.711042 2 O s 38 -0.711042 3 O s + Vector 51 Occ=0.000000D+00 E= 9.923556D-01 Symmetry=a2 - MO Center= -1.3D-15, -1.6D-14, -3.3D-02, r^2= 2.7D+00 + MO Center= -4.0D-15, -6.0D-15, -3.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.803828 2 O px 39 -0.803828 3 O px 21 -0.680238 2 O px 35 0.680238 3 O px 14 0.222234 1 Na d -2 70 -0.044107 5 C d -2 28 -0.031984 2 O d -2 42 -0.031984 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.074876D+00 Symmetry=b2 - MO Center= 3.8D-16, -1.1D-14, 8.6D-01, r^2= 3.7D+00 + MO Center= 3.1D-15, -1.4D-15, 8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.251645 4 C py 68 -1.660011 5 C py @@ -10338,19 +9881,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 75 -0.593212 6 H s 77 0.593212 7 H s 26 -0.504103 2 O py 40 -0.504103 3 O py 22 0.411074 2 O py 36 0.411074 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.101982D+00 Symmetry=a1 - MO Center= -4.2D-17, -1.6D-14, 1.3D+00, r^2= 3.9D+00 + MO Center= 2.7D-16, -1.4D-14, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.329946 5 C s 55 -4.698026 4 C pz - 52 -2.935172 4 C s 69 -1.825130 5 C pz + 52 -2.935171 4 C s 69 -1.825130 5 C pz 62 -1.544484 5 C s 48 1.006595 4 C s 9 -0.878813 1 Na pz 6 -0.831167 1 Na s 26 -0.699093 2 O py 40 0.699093 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.118037D+00 Symmetry=b1 - MO Center= 4.9D-17, 1.7D-14, -4.6D-02, r^2= 3.0D+00 + MO Center= -4.5D-17, 7.0D-15, -4.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.060440 2 O px 39 1.060440 3 O px @@ -10358,9 +9901,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 35 -0.664955 3 O px 17 0.266914 1 Na d 1 7 -0.210742 1 Na px 67 0.137870 5 C px 49 0.105730 4 C px 28 -0.063504 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.181197D+00 Symmetry=a1 - MO Center= 4.9D-17, -1.3D-14, 1.3D-01, r^2= 3.5D+00 + MO Center= 6.8D-17, -2.3D-14, 1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.088202 4 C s 27 -1.280041 2 O pz @@ -10368,9 +9911,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 9 -0.772132 1 Na pz 24 -0.632116 2 O s 38 -0.632116 3 O s 66 -0.624178 5 C s 23 0.601350 2 O pz 37 0.601350 3 O pz - + Vector 56 Occ=0.000000D+00 E= 1.329021D+00 Symmetry=b2 - MO Center= 5.3D-18, 1.7D-14, -1.7D-01, r^2= 3.8D+00 + MO Center= 3.7D-18, 2.3D-14, -1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.463820 2 O pz 41 -1.463820 3 O pz @@ -10378,9 +9921,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 15 -0.702679 1 Na d -1 23 -0.651194 2 O pz 37 0.651194 3 O pz 68 0.481058 5 C py 24 0.466633 2 O s 38 -0.466633 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.398775D+00 Symmetry=b1 - MO Center= 2.1D-17, 9.9D-14, 9.1D-01, r^2= 1.6D+00 + MO Center= 6.8D-17, 1.0D-13, 9.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.628298 4 C d 1 73 -0.501810 5 C d 1 @@ -10388,9 +9931,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 42 -0.236999 3 O d -2 17 0.131581 1 Na d 1 63 0.118431 5 C px 49 -0.108710 4 C px 25 -0.096739 2 O px 39 -0.096739 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.446463D+00 Symmetry=a2 - MO Center= 5.6D-17, -3.9D-14, 3.3D-01, r^2= 1.5D+00 + MO Center= 1.1D-16, -4.1D-14, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.607306 4 C d -2 28 -0.292454 2 O d -2 @@ -10398,9 +9941,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 45 -0.262422 3 O d 1 70 0.208079 5 C d -2 25 0.141213 2 O px 39 -0.141213 3 O px 14 0.090578 1 Na d -2 21 0.051784 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.710549D+00 Symmetry=a2 - MO Center= 6.9D-17, 4.3D-15, 1.9D+00, r^2= 9.0D-01 + MO Center= 5.3D-17, 4.4D-15, 1.9D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.971778 5 C d -2 28 0.122742 2 O d -2 @@ -10408,9 +9951,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 45 0.081508 3 O d 1 56 -0.067408 4 C d -2 21 -0.049453 2 O px 35 0.049453 3 O px 25 0.044036 2 O px 39 -0.044036 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.731369D+00 Symmetry=a1 - MO Center= 7.9D-18, -3.3D-15, -1.9D-01, r^2= 2.9D+00 + MO Center= 1.4D-16, -4.4D-14, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.447219 2 O s 38 2.447219 3 O s @@ -10418,9 +9961,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 34 -1.101727 3 O s 9 -0.904740 1 Na pz 26 0.891780 2 O py 40 -0.891780 3 O py 6 -0.866070 1 Na s 66 -0.771510 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.765633D+00 Symmetry=a1 - MO Center= -1.6D-17, 8.0D-14, 6.2D-01, r^2= 2.0D+00 + MO Center= -9.5D-17, 6.6D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.507158 4 C s 66 -1.212013 5 C s @@ -10428,19 +9971,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 55 0.866436 4 C pz 48 -0.578914 4 C s 20 0.521166 2 O s 34 0.521166 3 O s 58 0.420909 4 C d 0 27 -0.399559 2 O pz - + Vector 62 Occ=0.000000D+00 E= 1.833614D+00 Symmetry=b2 - MO Center= 3.7D-17, 2.3D-13, 1.2D-01, r^2= 2.0D+00 + MO Center= -8.1D-18, 2.3D-13, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.575327 5 C py 30 0.564211 2 O d 0 + 68 0.575326 5 C py 30 0.564211 2 O d 0 44 -0.564211 3 O d 0 57 -0.455438 4 C d -1 22 0.277898 2 O py 36 0.277898 3 O py 15 0.263004 1 Na d -1 8 0.238939 1 Na py 50 0.208587 4 C py 76 0.203378 6 H s - + Vector 63 Occ=0.000000D+00 E= 1.862497D+00 Symmetry=a2 - MO Center= 9.5D-16, 3.4D-12, -6.2D-02, r^2= 1.9D+00 + MO Center= 9.7D-16, 3.5D-12, -6.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.546077 2 O d 1 45 -0.546077 3 O d 1 @@ -10448,9 +9991,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 14 0.120996 1 Na d -2 25 0.084154 2 O px 39 -0.084154 3 O px 21 -0.054412 2 O px 35 0.054412 3 O px 70 -0.027451 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.874286D+00 Symmetry=b1 - MO Center= 1.1D-16, -3.4D-12, 2.4D-01, r^2= 2.4D+00 + MO Center= -2.8D-17, -3.5D-12, 2.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.614026 2 O d 1 45 0.614026 3 O d 1 @@ -10458,9 +10001,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 42 -0.222113 3 O d -2 17 0.201254 1 Na d 1 7 -0.134533 1 Na px 67 0.123183 5 C px 59 0.109192 4 C d 1 25 0.101326 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.897622D+00 Symmetry=b2 - MO Center= -9.1D-16, 1.6D-14, 6.8D-02, r^2= 2.6D+00 + MO Center= -9.2D-16, 7.9D-14, 6.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.334921 4 C py 24 3.187891 2 O s @@ -10468,9 +10011,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 20 -1.132136 2 O s 34 1.132136 3 O s 26 0.728653 2 O py 40 0.728653 3 O py 76 -0.510624 6 H s 78 0.510624 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.946905D+00 Symmetry=a1 - MO Center= 1.7D-16, -3.9D-14, 3.0D-01, r^2= 2.4D+00 + MO Center= 1.2D-16, -9.9D-14, 3.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 -2.158980 4 C pz 52 2.034962 4 C s @@ -10478,9 +10021,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 9 -0.801197 1 Na pz 66 0.777069 5 C s 6 -0.754320 1 Na s 26 -0.516154 2 O py 30 0.515751 2 O d 0 40 0.516154 3 O py - + Vector 67 Occ=0.000000D+00 E= 2.000084D+00 Symmetry=b2 - MO Center= 6.4D-18, -1.4D-13, 3.0D-01, r^2= 2.3D+00 + MO Center= 1.9D-17, -8.0D-14, 3.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.300313 4 C py 24 1.441057 2 O s @@ -10488,9 +10031,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 27 0.624840 2 O pz 41 -0.624840 3 O pz 32 0.467662 2 O d 2 46 -0.467662 3 O d 2 57 -0.419433 4 C d -1 71 0.404936 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.071846D+00 Symmetry=a1 - MO Center= 5.9D-17, -9.4D-14, 1.2D+00, r^2= 2.2D+00 + MO Center= 7.8D-17, -9.9D-14, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.403059 5 C s 55 -0.900097 4 C pz @@ -10498,9 +10041,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 -0.575377 3 O s 62 -0.447154 5 C s 60 -0.413106 4 C d 2 75 -0.385757 6 H s 77 -0.385757 7 H s 69 -0.339134 5 C pz - + Vector 69 Occ=0.000000D+00 E= 2.088473D+00 Symmetry=b1 - MO Center= -2.2D-17, -2.1D-14, 8.6D-01, r^2= 2.3D+00 + MO Center= -4.1D-17, -2.2D-14, 8.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.702615 5 C d 1 53 -0.596850 4 C px @@ -10508,9 +10051,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 31 -0.391763 2 O d 1 45 -0.391763 3 O d 1 25 0.319664 2 O px 39 0.319664 3 O px 67 0.274078 5 C px 49 -0.232932 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.120103D+00 Symmetry=b2 - MO Center= -3.3D-17, 3.8D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -3.4D-17, 3.7D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.022915 4 C py 24 1.520746 2 O s @@ -10518,9 +10061,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 71 -0.761239 5 C d -1 75 -0.636435 6 H s 77 0.636435 7 H s 20 -0.499230 2 O s 34 0.499230 3 O s 27 0.464589 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.183328D+00 Symmetry=a1 - MO Center= 9.1D-17, -6.9D-14, 1.3D+00, r^2= 2.0D+00 + MO Center= 8.9D-17, -7.2D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.335263 4 C pz 69 0.813500 5 C pz @@ -10528,9 +10071,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 72 -0.564353 5 C d 0 24 0.539083 2 O s 38 0.539083 3 O s 60 0.470187 4 C d 2 75 -0.343758 6 H s 77 -0.343758 7 H s - + Vector 72 Occ=0.000000D+00 E= 2.467903D+00 Symmetry=a1 - MO Center= 3.5D-16, -3.9D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.6D-16, -2.1D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.034922 5 C s 52 -2.429122 4 C s @@ -10538,9 +10081,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 72 0.861916 5 C d 0 60 0.606308 4 C d 2 58 -0.492473 4 C d 0 48 0.444937 4 C s 51 -0.371127 4 C pz 24 -0.338280 2 O s - + Vector 73 Occ=0.000000D+00 E= 2.500135D+00 Symmetry=b1 - MO Center= -2.4D-16, -3.2D-14, 5.0D-01, r^2= 1.7D+00 + MO Center= -2.6D-16, -3.6D-14, 5.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.885915 4 C d 1 28 -0.588856 2 O d -2 @@ -10548,18 +10091,18 @@ File balance: exchanges= 3 moved= 6 time= 0.0 25 -0.289086 2 O px 39 -0.289086 3 O px 53 0.217215 4 C px 49 0.187875 4 C px 17 -0.072054 1 Na d 1 7 0.063200 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.659130D+00 Symmetry=a2 - MO Center= 1.1D-16, -5.6D-15, 3.0D-01, r^2= 1.6D+00 + MO Center= 1.5D-16, -1.5D-15, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.029957 4 C d -2 28 0.544749 2 O d -2 42 0.544749 3 O d -2 31 -0.424294 2 O d 1 45 0.424294 3 O d 1 25 0.250854 2 O px 39 -0.250854 3 O px 70 -0.109587 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.800401D+00 Symmetry=b2 - MO Center= -2.4D-17, 1.0D-13, 5.6D-01, r^2= 2.1D+00 + MO Center= -2.3D-17, 1.1D-13, 5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.217291 2 O s 38 -2.217291 3 O s @@ -10567,19 +10110,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 41 -0.900790 3 O pz 50 0.827174 4 C py 20 -0.822592 2 O s 34 0.822592 3 O s 26 0.788502 2 O py 40 0.788502 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.934313D+00 Symmetry=a1 - MO Center= -1.3D-17, -3.7D-13, 1.6D-01, r^2= 2.2D+00 + MO Center= -1.4D-17, -3.6D-13, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.622671 4 C s 24 2.463848 2 O s - 38 2.463848 3 O s 55 1.729162 4 C pz + 52 -2.622672 4 C s 24 2.463848 2 O s + 38 2.463848 3 O s 55 1.729163 4 C pz 26 1.423442 2 O py 40 -1.423442 3 O py 48 -1.321025 4 C s 32 -0.712336 2 O d 2 46 -0.712336 3 O d 2 20 -0.706561 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.001868D+00 Symmetry=b2 - MO Center= 5.4D-17, 1.9D-13, 4.6D-01, r^2= 2.2D+00 + MO Center= 4.4D-17, 1.6D-13, 4.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.961603 2 O s 38 -1.961603 3 O s @@ -10587,9 +10130,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 50 1.140203 4 C py 26 0.938941 2 O py 40 0.938941 3 O py 32 -0.614339 2 O d 2 46 0.614339 3 O d 2 68 -0.606937 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.104621D+00 Symmetry=a1 - MO Center= -3.1D-17, 4.1D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.1D-17, 5.0D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.136217 4 C s 58 -0.976948 4 C d 0 @@ -10597,7 +10140,7 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 -0.831916 3 O s 29 -0.747691 2 O d -1 43 0.747691 3 O d -1 27 -0.631271 2 O pz 41 -0.631271 3 O pz 48 0.627153 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -10646,52 +10189,40 @@ File balance: exchanges= 3 moved= 6 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20988219 + x = 0.00000000 y = 0.00000000 z = -0.20988217 moments of inertia (a.u.) ------------------ - 715.309368334518 0.000000000000 0.000000000000 - 0.000000000000 564.234355528670 0.000000000000 - 0.000000000000 0.000000000000 151.075012805848 - + 715.309345696065 0.000000000000 0.000000000000 + 0.000000000000 564.234334971323 0.000000000000 + 0.000000000000 0.000000000000 151.075010724742 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 -0.000000 0.000000 0.000000 - 1 0 0 1 -2.409294 -2.018954 1.324191 -1.714531 - + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -2.409294 -2.018955 1.324191 -1.714530 + 2 2 0 0 -20.418776 -11.239137 -9.179639 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -26.453522 -53.103709 -51.951332 78.601519 + 2 0 2 0 -26.453522 -53.103709 -51.951331 78.601518 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.837861 -160.050893 -146.390910 301.603942 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=524288 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 1 0 0 0 - data(b): 5.24e+05 5.24e+05 0.00e+00 0.00e+00 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - + 2 0 0 2 -4.837862 -160.050888 -146.390905 301.603931 + Parallel integral file used 31 records with 0 large values - + General Information ------------------- SCF calculation type: DFT @@ -10709,7 +10240,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -10718,7 +10249,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -10733,7 +10264,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10748,7 +10279,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10757,12 +10288,12 @@ rate(mb/s): 0.00e+00 0.00e+00 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -10781,19 +10312,19 @@ rate(mb/s): 0.00e+00 0.00e+00 5 c 0.000000 0.000000 3.906674 0.000000 0.000000 0.003014 6 h 0.000000 -1.750697 4.978276 0.000000 0.001199 0.002651 7 h 0.000000 1.750697 4.978276 0.000000 -0.001199 0.002651 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 1.81 | + | CPU | 0.01 | 0.55 | ---------------------------------------- - | WALL | 0.02 | 1.81 | + | WALL | 0.01 | 0.55 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -390.21342576 -7.9D-04 0.00832 0.00172 0.02553 0.09929 23.7 +@ 2 -390.21342576 -7.9D-04 0.00832 0.00172 0.02553 0.09929 8.8 @@ -10802,7 +10333,7 @@ rate(mb/s): 0.00e+00 0.00e+00 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.25180 -0.00137 @@ -10837,27 +10368,27 @@ rate(mb/s): 0.00e+00 0.00e+00 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 -0.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -10872,18 +10403,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -10893,11 +10424,11 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.75687280 1.755 + 1 0.00000000 0.00000000 -3.75687278 1.755 2 0.00000000 -2.12796366 -0.02303273 1.720 3 0.00000000 2.12796366 -0.02303273 1.720 4 0.00000000 0.00000000 1.12361977 2.000 @@ -10917,7 +10448,7 @@ rate(mb/s): 0.00e+00 0.00e+00 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 108.002 angstrom**2 - molecular volume = 64.121 angstrom**3 + molecular volume = 86.173 angstrom**3 G(cav/disp) = 1.400 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -10938,7 +10469,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10956,7 +10487,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -10965,7 +10496,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -10980,7 +10511,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10995,7 +10526,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11009,16 +10540,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -11026,17 +10557,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -11044,244 +10575,162 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 23.8 - Time prior to 1st pass: 23.8 + + Time after variat. SCF: 8.8 + Time prior to 1st pass: 8.8 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120111 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.206D+05 #integrals = 1.261D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 7 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640547 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1654165801 -5.60D+02 1.77D-03 2.67D-03 24.4 + d= 0,ls=0.0,diis 1 -390.1654165807 -5.60D+02 1.77D-03 2.67D-03 9.0 1.78D-03 2.61D-03 - d= 0,ls=0.0,diis 2 -390.1682471914 -2.83D-03 4.60D-04 1.24D-03 24.5 + d= 0,ls=0.0,diis 2 -390.1682471916 -2.83D-03 4.60D-04 1.24D-03 9.1 4.42D-04 1.19D-03 - d= 0,ls=0.0,diis 3 -390.1686457749 -3.99D-04 1.50D-04 3.22D-04 24.7 + d= 0,ls=0.0,diis 3 -390.1686457753 -3.99D-04 1.50D-04 3.22D-04 9.2 1.48D-04 3.22D-04 - d= 0,ls=0.0,diis 4 -390.1687503183 -1.05D-04 4.96D-05 5.13D-05 24.9 + d= 0,ls=0.0,diis 4 -390.1687503186 -1.05D-04 4.96D-05 5.13D-05 9.3 4.75D-05 4.93D-05 - d= 0,ls=0.0,diis 5 -390.1687697569 -1.94D-05 1.26D-05 1.56D-06 25.1 + d= 0,ls=0.0,diis 5 -390.1687697572 -1.94D-05 1.26D-05 1.56D-06 9.3 1.17D-05 1.37D-06 - d= 0,ls=0.0,diis 6 -390.1687705241 -7.67D-07 2.00D-06 1.84D-08 25.3 + d= 0,ls=0.0,diis 6 -390.1687705244 -7.67D-07 2.00D-06 1.84D-08 9.4 2.18D-06 1.67D-08 - Alternative 1 - -atmefc- energy = 0.348391067401 - -elcefc- energy = -0.431166287361 - -efcefc- energy = 0.041387609980 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.041387609980 - -allefc- energy = -0.082775219960 -0.082775219960 - -ecos - energy = 0.389778677381 - Alternative 2 - -atmefc- energy = 0.348391067401 - -elcefc- energy = -0.431166287361 - -allefc- energy = -0.082775219960 - -solnrg- energy = -0.041387609980 - -ecos - energy = 0.389778677381 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2101581478 -4.14D-02 1.59D-03 2.50D-03 25.6 + d= 0,ls=0.0,diis 1 -390.2101581478 -4.14D-02 1.59D-03 2.50D-03 9.5 1.59D-03 2.45D-03 - Alternative 1 - -atmefc- energy = 0.372188929772 - -elcefc- energy = -0.469266216978 - -efcefc- energy = 0.048538643603 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.048538643603 - -allefc- energy = -0.097077287206 -0.097077287206 - -ecos - energy = 0.420727573375 - Alternative 2 - -atmefc- energy = 0.372188929772 - -elcefc- energy = -0.469266216978 - -allefc- energy = -0.097077287206 - -solnrg- energy = -0.048538643603 - -ecos - energy = 0.420727573375 - d= 0,ls=0.0,diis 2 -390.2134189404 -3.26D-03 3.73D-04 8.67D-04 25.8 + d= 0,ls=0.0,diis 2 -390.2134189404 -3.26D-03 3.73D-04 8.67D-04 9.6 3.55D-04 8.38D-04 - Alternative 1 - -atmefc- energy = 0.360819668397 - -elcefc- energy = -0.456788070176 - -efcefc- energy = 0.047984200890 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.047984200890 - -allefc- energy = -0.095968401780 -0.095968401780 - -ecos - energy = 0.408803869287 - Alternative 2 - -atmefc- energy = 0.360819668397 - -elcefc- energy = -0.456788070176 - -allefc- energy = -0.095968401780 - -solnrg- energy = -0.047984200890 - -ecos - energy = 0.408803869287 - d= 0,ls=0.0,diis 3 -390.2136442537 -2.25D-04 1.45D-04 3.49D-04 26.1 + d= 0,ls=0.0,diis 3 -390.2136442537 -2.25D-04 1.45D-04 3.49D-04 9.7 1.41D-04 3.43D-04 - Alternative 1 - -atmefc- energy = 0.363064963987 - -elcefc- energy = -0.459679475391 - -efcefc- energy = 0.048307255702 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048307255702 - -allefc- energy = -0.096614511404 -0.096614511404 - -ecos - energy = 0.411372219689 - Alternative 2 - -atmefc- energy = 0.363064963987 - -elcefc- energy = -0.459679475391 - -allefc- energy = -0.096614511404 - -solnrg- energy = -0.048307255702 - -ecos - energy = 0.411372219689 - d= 0,ls=0.0,diis 4 -390.2137611407 -1.17D-04 4.54D-05 4.08D-05 26.3 + d= 0,ls=0.0,diis 4 -390.2137611408 -1.17D-04 4.54D-05 4.08D-05 9.9 4.50D-05 4.02D-05 - Alternative 1 - -atmefc- energy = 0.363578265105 - -elcefc- energy = -0.460333137003 - -efcefc- energy = 0.048377435949 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048377435949 - -allefc- energy = -0.096754871898 -0.096754871898 - -ecos - energy = 0.411955701054 - Alternative 2 - -atmefc- energy = 0.363578265105 - -elcefc- energy = -0.460333137003 - -allefc- energy = -0.096754871898 - -solnrg- energy = -0.048377435949 - -ecos - energy = 0.411955701054 - d= 0,ls=0.0,diis 5 -390.2137776186 -1.65D-05 1.01D-05 1.12D-06 26.5 + d= 0,ls=0.0,diis 5 -390.2137776186 -1.65D-05 1.01D-05 1.12D-06 10.0 8.88D-06 9.37D-07 - Alternative 1 - -atmefc- energy = 0.363131784999 - -elcefc- energy = -0.459908949790 - -efcefc- energy = 0.048388582396 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.048388582396 - -allefc- energy = -0.096777164791 -0.096777164791 - -ecos - energy = 0.411520367394 - Alternative 2 - -atmefc- energy = 0.363131784999 - -elcefc- energy = -0.459908949790 - -allefc- energy = -0.096777164791 - -solnrg- energy = -0.048388582396 - -ecos - energy = 0.411520367394 - d= 0,ls=0.0,diis 6 -390.2137781425 -5.24D-07 1.47D-06 1.80D-08 26.8 + d= 0,ls=0.0,diis 6 -390.2137781426 -5.24D-07 1.47D-06 1.80D-08 10.1 1.63D-06 1.90D-08 - Total DFT energy = -390.213778142541 - One electron energy = -878.442103154147 - Coulomb energy = 361.688164464227 - Exchange-Corr. energy = -43.336412817210 - Nuclear repulsion energy = 169.465052997195 + Total DFT energy = -390.213778142573 + One electron energy = -878.442103636285 + Coulomb energy = 361.688164706031 + Exchange-Corr. energy = -43.336412819375 + Nuclear repulsion energy = 169.465053243870 - COSMO energy = 0.411520367394 + COSMO energy = 0.411520363187 Numeric. integr. density = 40.999998924130 - Total iterative time = 3.0s + Total iterative time = 1.3s COSMO solvation results ----------------------- - gas phase energy = -390.168770524129 - sol phase energy = -390.213778142541 - (electrostatic) solvation energy = 0.045007618412 ( 28.24 kcal/mol) - + gas phase energy = -390.168770524424 + sol phase energy = -390.213778142573 + (electrostatic) solvation energy = 0.045007618148 ( 28.24 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844327D+01 Symmetry=a1 - MO Center= -1.4D-23, 1.9D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, 3.9D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909473D+01 Symmetry=b2 - MO Center= 1.2D-17, -3.5D-11, -1.2D-02, r^2= 1.3D+00 + MO Center= 3.1D-17, 9.4D-11, -1.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703708 2 O s 33 -0.703708 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909466D+01 Symmetry=a1 - MO Center= 9.7D-22, 3.5D-11, -1.2D-02, r^2= 1.3D+00 + MO Center= -1.0D-21, -9.4D-11, -1.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703673 2 O s 33 0.703673 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027697D+01 Symmetry=a1 - MO Center= 7.6D-20, -7.4D-18, 5.9D-01, r^2= 2.8D-02 + MO Center= 6.1D-20, -1.6D-17, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995138 4 C s 48 0.036557 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019533D+01 Symmetry=a1 - MO Center= 2.0D-21, 6.9D-20, 2.1D+00, r^2= 2.8D-02 + MO Center= -2.0D-21, 1.0D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994985 5 C s 62 0.035494 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.181147D+00 Symmetry=a1 - MO Center= -7.6D-18, 2.6D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= -3.7D-17, -3.4D-19, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026753 1 Na s 1 -0.246123 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.114185D+00 Symmetry=a1 - MO Center= 7.1D-16, -2.4D-15, -1.9D+00, r^2= 3.5D-01 + MO Center= 9.6D-15, 2.7D-16, -1.9D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.982110 1 Na pz 24 0.043589 2 O s 38 0.043589 3 O s 20 0.038655 2 O s 34 0.038655 3 O s 48 0.030846 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.113905D+00 Symmetry=b1 - MO Center= -6.9D-16, 1.7D-17, -2.0D+00, r^2= 2.4D-01 + MO Center= -9.3D-15, 1.8D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996026 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.112938D+00 Symmetry=b2 - MO Center= -9.0D-18, 1.8D-15, -2.0D+00, r^2= 2.4D-01 + MO Center= -1.7D-17, -5.6D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994872 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.024044D+00 Symmetry=a1 - MO Center= 9.1D-17, 7.1D-15, 1.3D-01, r^2= 1.2D+00 + MO Center= -5.1D-17, 3.8D-15, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.280142 2 O s 34 0.280142 3 O s @@ -11289,9 +10738,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.255444 4 C s 5 -0.162980 1 Na pz 47 -0.132968 4 C s 19 -0.129500 2 O s 33 -0.129500 3 O s 22 0.098427 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.330640D-01 Symmetry=b2 - MO Center= -2.5D-16, -6.4D-15, 1.4D-01, r^2= 1.4D+00 + MO Center= -5.2D-16, -4.2D-15, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.337773 2 O s 38 -0.337773 3 O s @@ -11299,9 +10748,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.255120 4 C py 19 -0.151955 2 O s 33 0.151955 3 O s 22 0.075791 2 O py 36 0.075791 3 O py 23 0.050817 2 O pz - + Vector 12 Occ=1.000000D+00 E=-7.155633D-01 Symmetry=a1 - MO Center= 8.2D-18, -1.2D-15, 1.7D+00, r^2= 1.3D+00 + MO Center= 7.1D-18, 1.9D-15, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.377342 5 C s 66 0.374203 5 C s @@ -11309,9 +10758,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.121882 4 C s 75 0.120818 6 H s 77 0.120818 7 H s 24 -0.113921 2 O s 38 -0.113921 3 O s 20 -0.095694 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.126851D-01 Symmetry=a1 - MO Center= -4.3D-17, 2.8D-15, 1.2D+00, r^2= 2.7D+00 + MO Center= -3.9D-17, 3.7D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.314097 5 C pz 48 -0.269943 4 C s @@ -11319,9 +10768,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 0.218559 3 O s 20 0.142659 2 O s 34 0.142659 3 O s 66 0.133600 5 C s 75 0.133796 6 H s 77 0.133796 7 H s - + Vector 14 Occ=1.000000D+00 E=-4.440933D-01 Symmetry=b2 - MO Center= 1.9D-32, 2.5D-16, 1.4D+00, r^2= 2.7D+00 + MO Center= 1.6D-30, -3.3D-15, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.374725 5 C py 50 0.217249 4 C py @@ -11329,9 +10778,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 68 0.173037 5 C py 23 -0.166513 2 O pz 37 0.166513 3 O pz 24 0.162315 2 O s 38 -0.162315 3 O s 22 -0.123044 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.356074D-01 Symmetry=a1 - MO Center= -8.5D-16, 5.2D-15, 5.1D-01, r^2= 2.4D+00 + MO Center= -2.1D-15, 9.1D-15, 5.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.341839 4 C pz 22 -0.304771 2 O py @@ -11339,18 +10788,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.206172 2 O s 38 0.206172 3 O s 26 -0.177510 2 O py 40 0.177510 3 O py 69 -0.127379 5 C pz 20 0.113897 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.058338D-01 Symmetry=b1 - MO Center= 6.4D-16, 3.4D-17, 4.1D-01, r^2= 1.7D+00 + MO Center= 2.2D-15, 1.7D-14, 4.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.365610 4 C px 21 0.303335 2 O px 35 0.303335 3 O px 25 0.187482 2 O px 39 0.187482 3 O px 53 0.188076 4 C px - 63 0.172479 5 C px 67 0.104954 5 C px - + 63 0.172478 5 C px 67 0.104954 5 C px + Vector 17 Occ=1.000000D+00 E=-3.878793D-01 Symmetry=b2 - MO Center= 6.3D-17, -4.8D-15, 8.2D-01, r^2= 3.1D+00 + MO Center= -6.8D-16, -9.6D-15, 8.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.296515 4 C py 64 -0.272509 5 C py @@ -11358,9 +10807,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.193306 2 O pz 37 0.193306 3 O pz 75 0.156724 6 H s 77 -0.156724 7 H s 26 -0.151874 2 O py 40 -0.151874 3 O py - + Vector 18 Occ=1.000000D+00 E=-2.661458D-01 Symmetry=a1 - MO Center= -1.2D-16, 1.1D-14, 2.1D-01, r^2= 2.3D+00 + MO Center= -2.3D-16, 7.2D-15, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403761 2 O pz 37 0.403761 3 O pz @@ -11368,17 +10817,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.238289 5 C pz 66 -0.232329 5 C s 6 -0.183116 1 Na s 51 -0.127324 4 C pz 69 0.109489 5 C pz 76 0.099439 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.628111D-01 Symmetry=a2 - MO Center= -1.4D-16, 2.2D-15, -7.4D-04, r^2= 1.8D+00 + MO Center= 2.1D-15, -1.0D-14, -7.4D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456700 2 O px 35 -0.456700 3 O px 25 0.356721 2 O px 39 -0.356721 3 O px 56 -0.040848 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.420735D-01 Symmetry=b2 - MO Center= -5.1D-17, -1.4D-14, 8.2D-02, r^2= 2.1D+00 + MO Center= -1.1D-15, -1.0D-14, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.334959 2 O pz 37 0.334959 3 O pz @@ -11386,9 +10835,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.260202 2 O py 40 0.260202 3 O py 27 -0.227282 2 O pz 41 0.227282 3 O pz 54 0.147866 4 C py 64 -0.073637 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.319083D-01 Symmetry=b1 - MO Center= 4.9D-17, -3.1D-15, 1.6D+00, r^2= 1.9D+00 + MO Center= -5.1D-15, -7.8D-15, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.550234 5 C px 67 0.469976 5 C px @@ -11396,9 +10845,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.155142 2 O px 39 -0.155142 3 O px 7 -0.044547 1 Na px 59 -0.031723 4 C d 1 49 0.030961 4 C px - + Vector 22 Occ=0.000000D+00 E=-3.970878D-03 Symmetry=a1 - MO Center= 7.5D-15, 1.6D-15, -2.3D+00, r^2= 9.1D+00 + MO Center= -6.6D-16, 5.3D-15, -2.3D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.145862 1 Na s 2 -0.199172 1 Na s @@ -11406,17 +10855,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.131360 3 O s 9 -0.111792 1 Na pz 6 -0.097533 1 Na s 23 0.066684 2 O pz 37 0.066684 3 O pz 20 -0.059843 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.855179D-02 Symmetry=b1 - MO Center= -5.6D-15, 7.7D-16, -2.0D+00, r^2= 1.4D+01 + MO Center= 1.1D-15, -2.9D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.021910 1 Na px 49 -0.153592 4 C px 53 -0.153138 4 C px 3 -0.058850 1 Na px 67 0.053260 5 C px 7 -0.029878 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.917996D-02 Symmetry=b2 - MO Center= -8.1D-17, 1.1D-16, -2.1D+00, r^2= 1.5D+01 + MO Center= -1.2D-16, 2.2D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.087728 1 Na py 24 0.113148 2 O s @@ -11424,9 +10873,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 0.053132 4 C py 26 -0.050583 2 O py 40 -0.050583 3 O py 4 -0.048695 1 Na py 20 0.048220 2 O s 22 -0.048195 2 O py - + Vector 25 Occ=0.000000D+00 E= 3.515087D-02 Symmetry=a1 - MO Center= -8.9D-16, -2.1D-15, -1.6D+00, r^2= 1.6D+01 + MO Center= 1.4D-15, -2.8D-14, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.225025 1 Na pz 10 0.456476 1 Na s @@ -11434,9 +10883,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.234199 1 Na pz 24 -0.177009 2 O s 38 -0.177009 3 O s 55 -0.116663 4 C pz 52 -0.094918 4 C s 69 -0.094317 5 C pz - + Vector 26 Occ=0.000000D+00 E= 8.169277D-02 Symmetry=b1 - MO Center= 1.1D-15, 6.9D-16, 5.2D-01, r^2= 2.6D+00 + MO Center= -1.9D-14, 9.1D-16, 5.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.633042 4 C px 49 0.575026 4 C px @@ -11444,9 +10893,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.341002 3 O px 21 -0.298521 2 O px 35 -0.298521 3 O px 11 0.254308 1 Na px 63 -0.230484 5 C px 7 -0.154244 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.329005D-01 Symmetry=a1 - MO Center= -2.2D-15, 5.7D-16, -3.0D+00, r^2= 9.5D+00 + MO Center= 6.9D-15, -1.8D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.976549 1 Na s 10 -1.702203 1 Na s @@ -11454,9 +10903,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.124009 5 C s 76 -0.087396 6 H s 78 -0.087396 7 H s 5 0.077640 1 Na pz 23 0.074330 2 O pz 37 0.074330 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.504709D-01 Symmetry=a1 - MO Center= -4.4D-16, -2.2D-15, 2.4D+00, r^2= 4.6D+00 + MO Center= 4.7D-16, -2.4D-14, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.843736 5 C s 76 -1.413155 6 H s @@ -11464,9 +10913,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.369431 1 Na s 13 0.254963 1 Na pz 65 0.242918 5 C pz 6 -0.216209 1 Na s 62 0.176401 5 C s 61 -0.122171 5 C s - + Vector 29 Occ=0.000000D+00 E= 1.675666D-01 Symmetry=b2 - MO Center= 3.2D-19, -2.6D-15, 1.0D+00, r^2= 9.3D+00 + MO Center= -1.1D-16, 2.9D-14, 1.0D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.274773 6 H s 78 -1.274773 7 H s @@ -11474,9 +10923,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.475237 1 Na py 64 0.336778 5 C py 54 -0.146494 4 C py 4 -0.131663 1 Na py 50 0.107934 4 C py 24 0.071703 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.774189D-01 Symmetry=b1 - MO Center= 4.5D-16, 1.8D-16, -2.0D+00, r^2= 7.8D+00 + MO Center= 1.0D-14, 7.6D-17, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.381397 1 Na px 11 -0.861004 1 Na px @@ -11484,9 +10933,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.094937 3 O px 21 -0.091147 2 O px 35 -0.091147 3 O px 53 0.059312 4 C px 63 0.040705 5 C px 49 0.028072 4 C px - + Vector 31 Occ=0.000000D+00 E= 1.997171D-01 Symmetry=b2 - MO Center= 1.7D-16, 5.7D-15, -5.6D-01, r^2= 1.1D+01 + MO Center= -5.2D-17, -1.4D-15, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.180144 1 Na py 76 -1.000031 6 H s @@ -11494,9 +10943,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.704111 1 Na py 64 -0.268714 5 C py 4 -0.177757 1 Na py 24 0.162143 2 O s 38 -0.162143 3 O s 54 0.156633 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.322668D-01 Symmetry=a1 - MO Center= -1.4D-15, -2.6D-15, -9.2D-01, r^2= 8.1D+00 + MO Center= -7.9D-15, -2.3D-15, -9.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.469972 1 Na pz 52 1.350204 4 C s @@ -11504,9 +10953,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 0.893544 1 Na s 55 0.895284 4 C pz 13 -0.719609 1 Na pz 10 -0.504822 1 Na s 24 -0.346712 2 O s 38 -0.346712 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.803343D-01 Symmetry=a1 - MO Center= 3.5D-16, -6.5D-18, 8.4D-01, r^2= 5.5D+00 + MO Center= 5.0D-15, 6.4D-16, 8.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.863216 4 C s 69 1.899181 5 C pz @@ -11514,9 +10963,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.711607 1 Na pz 6 -0.434156 1 Na s 76 -0.396705 6 H s 78 -0.396705 7 H s 27 -0.358424 2 O pz 41 -0.358424 3 O pz - + Vector 34 Occ=0.000000D+00 E= 3.722149D-01 Symmetry=a1 - MO Center= 1.7D-16, 4.2D-16, -4.5D-02, r^2= 3.7D+00 + MO Center= 5.1D-15, 4.5D-16, -4.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.954667 4 C pz 52 -1.409978 4 C s @@ -11524,9 +10973,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -1.034586 5 C s 69 1.020027 5 C pz 26 0.765697 2 O py 40 -0.765697 3 O py 51 0.422293 4 C pz 10 0.300092 1 Na s - + Vector 35 Occ=0.000000D+00 E= 3.822414D-01 Symmetry=b2 - MO Center= -3.0D-17, -1.6D-15, 6.3D-01, r^2= 4.7D+00 + MO Center= -1.6D-16, -2.4D-15, 6.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.567195 4 C py 24 1.542512 2 O s @@ -11534,16 +10983,16 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.785092 6 H s 78 0.785092 7 H s 26 0.492247 2 O py 40 0.492247 3 O py 27 0.465572 2 O pz 41 -0.465572 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.137212D-01 Symmetry=a2 - MO Center= -4.7D-17, 3.3D-16, -2.0D+00, r^2= 2.8D+00 + MO Center= 4.9D-16, 7.8D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.997291 1 Na d -2 21 0.096045 2 O px 35 -0.096045 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.178299D-01 Symmetry=b1 - MO Center= -6.8D-15, 3.3D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 5.5D-15, 2.9D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.963555 1 Na d 1 53 -0.248462 4 C px @@ -11551,9 +11000,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.138537 3 O px 25 0.099916 2 O px 39 0.099916 3 O px 67 0.073451 5 C px 63 -0.035381 5 C px 31 -0.029129 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.205287D-01 Symmetry=a1 - MO Center= 7.8D-15, -8.3D-15, -1.6D+00, r^2= 4.1D+00 + MO Center= -1.3D-15, -1.2D-14, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.922970 1 Na d 2 55 0.742053 4 C pz @@ -11561,9 +11010,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.326430 2 O s 38 0.326430 3 O s 51 0.255449 4 C pz 16 0.248025 1 Na d 0 26 0.242934 2 O py 40 -0.242934 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.382642D-01 Symmetry=b1 - MO Center= 7.6D-17, 2.0D-17, 1.9D+00, r^2= 2.5D+00 + MO Center= 1.1D-15, 1.6D-16, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.015379 5 C px 63 0.981266 5 C px @@ -11571,9 +11020,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 11 0.149195 1 Na px 17 -0.090176 1 Na d 1 7 -0.061905 1 Na px 21 0.047861 2 O px 35 0.047861 3 O px 73 0.027772 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.399019D-01 Symmetry=b2 - MO Center= -1.2D-17, -1.5D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -2.7D-17, -1.6D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.171490 1 Na d -1 54 -0.980530 4 C py @@ -11581,9 +11030,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.408349 3 O pz 23 -0.244368 2 O pz 37 0.244368 3 O pz 24 -0.229049 2 O s 38 0.229049 3 O s 76 0.221018 6 H s - + Vector 41 Occ=0.000000D+00 E= 5.645347D-01 Symmetry=a1 - MO Center= -2.9D-16, 3.5D-14, -9.5D-01, r^2= 5.0D+00 + MO Center= 1.6D-16, 3.7D-14, -9.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.092188 1 Na d 0 9 0.989082 1 Na pz @@ -11591,9 +11040,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.627610 4 C pz 48 -0.415032 4 C s 52 0.372272 4 C s 18 -0.367970 1 Na d 2 66 -0.328065 5 C s 27 0.290149 2 O pz - + Vector 42 Occ=0.000000D+00 E= 5.838733D-01 Symmetry=a1 - MO Center= 2.5D-17, 5.7D-15, 1.7D+00, r^2= 3.0D+00 + MO Center= -2.5D-15, 7.7D-15, 1.7D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.450776 5 C pz 52 1.091754 4 C s @@ -11601,9 +11050,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.602060 4 C pz 75 -0.293610 6 H s 77 -0.293610 7 H s 16 -0.270093 1 Na d 0 66 -0.219719 5 C s 76 -0.150442 6 H s - + Vector 43 Occ=0.000000D+00 E= 6.401190D-01 Symmetry=b2 - MO Center= 3.3D-17, 1.8D-14, 6.2D-01, r^2= 1.7D+00 + MO Center= -2.0D-16, 1.9D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.168905 4 C py 50 -1.045858 4 C py @@ -11611,9 +11060,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 68 0.269760 5 C py 22 -0.251668 2 O py 36 -0.251668 3 O py 76 0.216134 6 H s 78 -0.216134 7 H s 57 -0.130733 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.642730D-01 Symmetry=b1 - MO Center= -3.1D-16, -5.0D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= -6.8D-15, -5.1D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.650902 4 C px 49 -0.916245 4 C px @@ -11621,9 +11070,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 0.374844 1 Na d 1 25 -0.204308 2 O px 39 -0.204308 3 O px 7 -0.172808 1 Na px 28 -0.050434 2 O d -2 42 0.050434 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.871182D-01 Symmetry=a1 - MO Center= 1.4D-16, -2.6D-14, 1.3D+00, r^2= 3.2D+00 + MO Center= 6.0D-15, -2.6D-14, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.324840 4 C s 66 0.990823 5 C s @@ -11631,9 +11080,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.428480 6 H s 77 -0.428480 7 H s 65 0.313409 5 C pz 10 -0.272217 1 Na s 16 -0.268361 1 Na d 0 13 -0.251520 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.303214D-01 Symmetry=b2 - MO Center= -6.9D-17, 2.4D-14, 2.0D+00, r^2= 3.1D+00 + MO Center= 6.7D-17, 4.4D-15, 2.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.584054 5 C py 54 -2.567999 4 C py @@ -11641,9 +11090,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.149584 5 C py 24 -1.133914 2 O s 38 1.133914 3 O s 27 -0.409416 2 O pz 41 0.409416 3 O pz 26 -0.333509 2 O py - + Vector 47 Occ=0.000000D+00 E= 8.968242D-01 Symmetry=a1 - MO Center= 1.2D-16, 8.5D-15, 6.3D-01, r^2= 4.4D+00 + MO Center= -2.5D-15, 4.4D-15, 6.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.629411 4 C s 55 -2.099362 4 C pz @@ -11651,9 +11100,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 -1.092695 2 O s 38 -1.092695 3 O s 6 -0.984509 1 Na s 66 0.785847 5 C s 16 -0.780251 1 Na d 0 76 -0.646710 6 H s - + Vector 48 Occ=0.000000D+00 E= 9.363736D-01 Symmetry=a1 - MO Center= -5.0D-18, -1.0D-12, 1.4D+00, r^2= 4.9D+00 + MO Center= 1.1D-15, -4.2D-15, 1.4D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.152544 4 C pz 69 1.427732 5 C pz @@ -11661,9 +11110,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.091451 5 C s 9 1.021789 1 Na pz 6 0.901976 1 Na s 16 0.694693 1 Na d 0 24 0.653172 2 O s 38 0.653172 3 O s - + Vector 49 Occ=0.000000D+00 E= 9.394650D-01 Symmetry=b2 - MO Center= 4.8D-17, 9.8D-13, 7.5D-01, r^2= 5.0D+00 + MO Center= 3.1D-15, -1.4D-13, 7.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.816868 4 C py 26 0.907994 2 O py @@ -11671,28 +11120,28 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.814038 3 O s 68 -0.726655 5 C py 75 -0.546591 6 H s 77 0.546591 7 H s 27 0.499592 2 O pz 41 -0.499592 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.562920D-01 Symmetry=a1 - MO Center= 2.9D-18, 2.3D-14, 1.3D-01, r^2= 4.3D+00 + MO Center= 1.7D-15, 1.8D-13, 1.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.500703 4 C s 66 -2.191251 5 C s 26 -1.052419 2 O py 40 1.052419 3 O py - 62 0.729494 5 C s 55 0.587470 4 C pz + 62 0.729495 5 C s 55 0.587470 4 C pz 22 0.575383 2 O py 36 -0.575383 3 O py - 69 0.524757 5 C pz 24 -0.480774 2 O s - + 69 0.524757 5 C pz 24 -0.480775 2 O s + Vector 51 Occ=0.000000D+00 E= 9.841418D-01 Symmetry=a2 - MO Center= 2.1D-17, -1.4D-14, -2.2D-02, r^2= 2.7D+00 + MO Center= -3.1D-15, -6.9D-16, -2.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.804431 2 O px 39 -0.804431 3 O px 21 -0.676849 2 O px 35 0.676849 3 O px 14 0.219376 1 Na d -2 70 -0.050480 5 C d -2 28 -0.031554 2 O d -2 42 -0.031554 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.077833D+00 Symmetry=b2 - MO Center= -3.3D-17, 8.9D-14, 8.8D-01, r^2= 3.7D+00 + MO Center= 9.0D-17, -1.3D-14, 8.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.302613 4 C py 68 -1.683010 5 C py @@ -11700,9 +11149,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.603063 6 H s 77 0.603063 7 H s 26 -0.489433 2 O py 40 -0.489433 3 O py 22 0.409407 2 O py 36 0.409407 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.091127D+00 Symmetry=a1 - MO Center= -1.1D-16, -8.6D-14, 1.2D+00, r^2= 3.9D+00 + MO Center= -2.3D-16, -2.4D-14, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.385968 5 C s 55 -4.903945 4 C pz @@ -11710,9 +11159,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.454972 5 C s 48 1.040248 4 C s 9 -0.883881 1 Na pz 6 -0.819924 1 Na s 26 -0.729917 2 O py 40 0.729917 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.109791D+00 Symmetry=b1 - MO Center= 5.1D-17, 1.6D-14, -3.2D-02, r^2= 3.1D+00 + MO Center= -5.9D-17, 2.2D-15, -3.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.059817 2 O px 39 1.059817 3 O px @@ -11720,9 +11169,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.662253 3 O px 17 0.266192 1 Na d 1 7 -0.205048 1 Na px 67 0.143788 5 C px 49 0.108762 4 C px 73 -0.065354 5 C d 1 - + Vector 55 Occ=0.000000D+00 E= 1.177833D+00 Symmetry=a1 - MO Center= 1.7D-17, -1.2D-14, 1.6D-01, r^2= 3.5D+00 + MO Center= -2.9D-18, -1.8D-14, 1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.970068 4 C s 27 -1.263245 2 O pz @@ -11730,9 +11179,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.817479 1 Na pz 24 -0.674504 2 O s 38 -0.674504 3 O s 23 0.602513 2 O pz 37 0.602513 3 O pz 26 -0.411985 2 O py - + Vector 56 Occ=0.000000D+00 E= 1.326729D+00 Symmetry=b2 - MO Center= -7.5D-17, 8.5D-15, -1.4D-01, r^2= 3.8D+00 + MO Center= -6.0D-17, 1.6D-14, -1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.438956 2 O pz 41 -1.438956 3 O pz @@ -11740,9 +11189,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.685075 1 Na d -1 23 -0.651068 2 O pz 37 0.651068 3 O pz 68 0.535075 5 C py 24 0.451833 2 O s 38 -0.451833 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.375084D+00 Symmetry=b1 - MO Center= 5.8D-17, 7.3D-14, 9.7D-01, r^2= 1.6D+00 + MO Center= 7.0D-17, 7.1D-14, 9.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.605960 4 C d 1 73 -0.537156 5 C d 1 @@ -11750,9 +11199,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.226679 3 O d -2 25 -0.125306 2 O px 39 -0.125306 3 O px 17 0.122202 1 Na d 1 63 0.114639 5 C px 49 -0.102268 4 C px - + Vector 58 Occ=0.000000D+00 E= 1.441581D+00 Symmetry=a2 - MO Center= 5.7D-17, -1.4D-14, 4.1D-01, r^2= 1.6D+00 + MO Center= -5.2D-18, -1.1D-14, 4.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.596055 4 C d -2 28 -0.285390 2 O d -2 @@ -11760,9 +11209,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 0.257032 2 O d 1 45 -0.257032 3 O d 1 25 0.142232 2 O px 39 -0.142232 3 O px 14 0.087499 1 Na d -2 21 0.047334 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.652244D+00 Symmetry=a2 - MO Center= 1.2D-16, 6.0D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 6.6D-17, 5.9D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.954526 5 C d -2 28 0.139050 2 O d -2 @@ -11770,9 +11219,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.102598 2 O d 1 45 0.102598 3 O d 1 21 -0.057127 2 O px 35 0.057127 3 O px 25 0.038546 2 O px 39 -0.038546 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.726703D+00 Symmetry=a1 - MO Center= 1.2D-16, -1.2D-14, -1.2D-01, r^2= 3.0D+00 + MO Center= 1.3D-16, -3.1D-14, -1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.343653 2 O s 38 2.343653 3 O s @@ -11780,9 +11229,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.058597 3 O s 9 -0.890400 1 Na pz 26 0.859748 2 O py 40 -0.859748 3 O py 6 -0.843460 1 Na s 66 -0.674473 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.765555D+00 Symmetry=a1 - MO Center= -2.2D-17, 7.4D-14, 6.0D-01, r^2= 2.1D+00 + MO Center= -1.6D-17, 6.4D-14, 6.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.609006 4 C s 24 -1.184700 2 O s @@ -11790,9 +11239,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.687347 4 C pz 20 0.582788 2 O s 34 0.582788 3 O s 48 -0.566822 4 C s 26 -0.409594 2 O py 40 0.409594 3 O py - + Vector 62 Occ=0.000000D+00 E= 1.833157D+00 Symmetry=b2 - MO Center= 6.3D-17, 2.2D-13, 1.4D-01, r^2= 2.0D+00 + MO Center= -4.0D-17, 2.2D-13, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.561714 2 O d 0 44 -0.561714 3 O d 0 @@ -11800,9 +11249,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 0.275158 2 O py 36 0.275158 3 O py 15 0.265729 1 Na d -1 24 0.248582 2 O s 38 -0.248582 3 O s 8 0.235137 1 Na py - + Vector 63 Occ=0.000000D+00 E= 1.857341D+00 Symmetry=a2 - MO Center= 8.8D-16, 1.8D-11, -5.0D-02, r^2= 1.9D+00 + MO Center= 8.4D-16, 1.8D-11, -5.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.545958 2 O d 1 45 -0.545958 3 O d 1 @@ -11810,9 +11259,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.116632 1 Na d -2 25 0.081778 2 O px 39 -0.081778 3 O px 21 -0.053443 2 O px 35 0.053443 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.859633D+00 Symmetry=b1 - MO Center= -1.5D-17, -1.8D-11, 2.9D-01, r^2= 2.4D+00 + MO Center= -1.3D-17, -1.8D-11, 2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.592289 2 O d 1 45 0.592289 3 O d 1 @@ -11820,9 +11269,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.242573 3 O d -2 17 0.195937 1 Na d 1 59 0.146707 4 C d 1 67 0.143272 5 C px 7 -0.129437 1 Na px 53 -0.129983 4 C px - + Vector 65 Occ=0.000000D+00 E= 1.896712D+00 Symmetry=b2 - MO Center= -7.7D-16, 3.0D-14, 7.8D-02, r^2= 2.5D+00 + MO Center= -8.1D-16, 9.0D-14, 7.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.371701 4 C py 24 3.193820 2 O s @@ -11830,19 +11279,19 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.135444 2 O s 34 1.135444 3 O s 26 0.739738 2 O py 40 0.739738 3 O py 76 -0.523571 6 H s 78 0.523571 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.944419D+00 Symmetry=a1 - MO Center= 1.2D-16, -1.0D-13, 4.3D-01, r^2= 2.5D+00 + MO Center= 1.0D-16, -1.6D-13, 4.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.307451 4 C pz 52 -1.886985 4 C s 24 1.062276 2 O s 38 1.062276 3 O s - 66 -1.018981 5 C s 9 0.781060 1 Na pz + 66 -1.018980 5 C s 9 0.781060 1 Na pz 6 0.727639 1 Na s 26 0.530942 2 O py 40 -0.530942 3 O py 60 0.491228 4 C d 2 - + Vector 67 Occ=0.000000D+00 E= 1.996301D+00 Symmetry=b2 - MO Center= 9.8D-18, 9.3D-14, 3.3D-01, r^2= 2.3D+00 + MO Center= -6.2D-17, 1.1D-13, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.303842 4 C py 24 1.449036 2 O s @@ -11850,9 +11299,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.616018 2 O pz 41 -0.616018 3 O pz 32 0.462659 2 O d 2 46 -0.462659 3 O d 2 71 0.419869 5 C d -1 57 -0.416106 4 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.034339D+00 Symmetry=a1 - MO Center= 7.7D-17, -2.5D-13, 1.2D+00, r^2= 2.4D+00 + MO Center= 7.3D-17, -2.3D-13, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.530156 5 C s 55 -0.817421 4 C pz @@ -11860,9 +11309,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.534308 3 O s 62 -0.445704 5 C s 69 -0.427956 5 C pz 75 -0.425507 6 H s 77 -0.425507 7 H s 30 -0.317783 2 O d 0 - + Vector 69 Occ=0.000000D+00 E= 2.069084D+00 Symmetry=b1 - MO Center= 2.3D-17, -2.6D-14, 8.0D-01, r^2= 2.3D+00 + MO Center= 2.4D-17, -2.7D-14, 8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.672783 5 C d 1 53 -0.590468 4 C px @@ -11870,9 +11319,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 28 0.388791 2 O d -2 42 -0.388791 3 O d -2 25 0.311765 2 O px 39 0.311765 3 O px 67 0.271686 5 C px 49 -0.235515 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.115786D+00 Symmetry=b2 - MO Center= -2.7D-17, 2.9D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -3.0D-17, 2.8D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.096684 4 C py 24 1.565382 2 O s @@ -11880,9 +11329,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.758217 5 C d -1 75 -0.640696 6 H s 77 0.640696 7 H s 20 -0.503646 2 O s 34 0.503646 3 O s 27 0.476030 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.184387D+00 Symmetry=a1 - MO Center= 6.6D-17, -6.3D-14, 1.2D+00, r^2= 2.0D+00 + MO Center= 7.5D-17, -6.3D-14, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.329461 4 C pz 69 0.792309 5 C pz @@ -11890,9 +11339,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.570391 2 O s 38 0.570391 3 O s 74 -0.571194 5 C d 2 60 0.515092 4 C d 2 48 0.356904 4 C s 51 0.332283 4 C pz - + Vector 72 Occ=0.000000D+00 E= 2.453439D+00 Symmetry=a1 - MO Center= 3.0D-16, -3.9D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.0D-16, -6.6D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.018882 5 C s 52 -2.502242 4 C s @@ -11900,9 +11349,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.851296 5 C d 0 60 0.627182 4 C d 2 58 -0.521153 4 C d 0 48 0.449571 4 C s 51 -0.386590 4 C pz 65 -0.349801 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.494612D+00 Symmetry=b1 - MO Center= -2.1D-16, -3.6D-14, 4.7D-01, r^2= 1.7D+00 + MO Center= -2.1D-16, -3.2D-14, 4.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.890675 4 C d 1 28 -0.596830 2 O d -2 @@ -11910,28 +11359,28 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.294825 2 O px 39 -0.294825 3 O px 53 0.229076 4 C px 49 0.192767 4 C px 17 -0.070858 1 Na d 1 7 0.061651 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.662358D+00 Symmetry=a2 - MO Center= 8.2D-17, -1.2D-15, 3.1D-01, r^2= 1.6D+00 + MO Center= 2.4D-16, -6.1D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.035021 4 C d -2 28 0.546067 2 O d -2 42 0.546067 3 O d -2 31 -0.423194 2 O d 1 45 0.423194 3 O d 1 25 0.251820 2 O px 39 -0.251820 3 O px 70 -0.106984 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.806380D+00 Symmetry=b2 - MO Center= -2.1D-17, 6.4D-14, 5.4D-01, r^2= 2.1D+00 + MO Center= -2.4D-17, 9.8D-14, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.274816 2 O s 38 -2.274816 3 O s - 54 2.107538 4 C py 27 0.913204 2 O pz - 41 -0.913204 3 O pz 50 0.856237 4 C py + 54 2.107538 4 C py 27 0.913205 2 O pz + 41 -0.913205 3 O pz 50 0.856237 4 C py 20 -0.833547 2 O s 34 0.833547 3 O s 26 0.811580 2 O py 40 0.811580 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.937565D+00 Symmetry=a1 - MO Center= -2.9D-18, -4.2D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= -1.5D-18, -2.6D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.615819 4 C s 24 2.486306 2 O s @@ -11939,9 +11388,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.434890 2 O py 40 -1.434890 3 O py 48 -1.355983 4 C s 32 -0.716905 2 O d 2 46 -0.716905 3 O d 2 20 -0.711286 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.004003D+00 Symmetry=b2 - MO Center= 6.2D-17, 2.7D-13, 4.8D-01, r^2= 2.1D+00 + MO Center= 6.5D-17, 8.5D-14, 4.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.905144 2 O s 38 -1.905144 3 O s @@ -11949,9 +11398,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 1.127375 4 C py 26 0.920936 2 O py 40 0.920936 3 O py 32 -0.612208 2 O d 2 46 0.612208 3 O d 2 68 -0.588281 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.110866D+00 Symmetry=a1 - MO Center= -3.0D-17, 4.8D-14, 3.6D-01, r^2= 1.8D+00 + MO Center= -3.1D-17, 4.6D-14, 3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.094232 4 C s 58 -0.992593 4 C d 0 @@ -11959,69 +11408,69 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.792307 3 O s 29 -0.744104 2 O d -1 43 0.744104 3 O d -1 27 -0.627272 2 O pz 41 -0.627272 3 O pz 48 0.606110 4 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844327D+01 Symmetry=a1 - MO Center= -1.4D-23, -4.7D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, -3.5D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909264D+01 Symmetry=b2 - MO Center= 2.5D-17, -1.0D-10, -1.2D-02, r^2= 1.3D+00 + MO Center= -2.6D-35, 1.1D-16, -1.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909257D+01 Symmetry=a1 - MO Center= -1.0D-20, 1.0D-10, -1.2D-02, r^2= 1.3D+00 + MO Center= -3.2D-21, -2.0D-16, -1.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027808D+01 Symmetry=a1 - MO Center= 4.9D-21, -2.4D-17, 5.9D-01, r^2= 2.8D-02 + MO Center= 2.6D-20, -1.3D-17, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995124 4 C s 48 0.036670 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018256D+01 Symmetry=a1 - MO Center= 9.4D-21, 2.8D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 5.9D-21, 5.2D-19, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995206 5 C s 62 0.033857 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.181147D+00 Symmetry=a1 - MO Center= 4.1D-17, 2.5D-19, -2.0D+00, r^2= 2.1D-01 + MO Center= 4.6D-18, 1.0D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026753 1 Na s 1 -0.246123 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.114117D+00 Symmetry=a1 - MO Center= -9.4D-15, -1.3D-15, -1.9D+00, r^2= 3.4D-01 + MO Center= 2.7D-15, -3.5D-16, -1.9D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.983001 1 Na pz 24 0.041894 2 O s 38 0.041894 3 O s 20 0.036824 2 O s 34 0.036824 3 O s 48 0.029826 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.113875D+00 Symmetry=b1 - MO Center= 9.1D-15, 1.8D-17, -2.0D+00, r^2= 2.4D-01 + MO Center= -2.7D-15, 2.7D-18, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996024 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.112940D+00 Symmetry=b2 - MO Center= 2.3D-17, 1.0D-15, -2.0D+00, r^2= 2.4D-01 + MO Center= -7.9D-18, 2.3D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994913 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.020467D+00 Symmetry=a1 - MO Center= -1.5D-18, -2.2D-15, 1.3D-01, r^2= 1.2D+00 + MO Center= -6.7D-17, -1.5D-14, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.278563 2 O s 34 0.278563 3 O s @@ -12029,9 +11478,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.258553 4 C s 5 -0.157646 1 Na pz 47 -0.134075 4 C s 19 -0.129166 2 O s 33 -0.129166 3 O s 22 0.099231 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.283931D-01 Symmetry=b2 - MO Center= -1.0D-16, 2.3D-15, 1.4D-01, r^2= 1.4D+00 + MO Center= -1.2D-16, 1.3D-14, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.336318 2 O s 38 -0.336318 3 O s @@ -12039,9 +11488,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.257952 4 C py 19 -0.151495 2 O s 33 0.151495 3 O s 22 0.076296 2 O py 36 0.076296 3 O py 23 0.051626 2 O pz - + Vector 12 Occ=1.000000D+00 E=-6.829305D-01 Symmetry=a1 - MO Center= -1.9D-19, 6.7D-16, 1.7D+00, r^2= 1.4D+00 + MO Center= 2.7D-16, -9.2D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.356643 5 C s 66 0.309989 5 C s @@ -12049,9 +11498,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.141441 4 C s 75 0.126653 6 H s 77 0.126653 7 H s 24 -0.118842 2 O s 38 -0.118842 3 O s 52 0.107295 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.046429D-01 Symmetry=a1 - MO Center= 1.4D-17, 2.6D-15, 1.2D+00, r^2= 2.8D+00 + MO Center= -6.1D-17, 1.7D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.294044 5 C pz 48 0.270412 4 C s @@ -12059,9 +11508,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.223739 3 O s 20 -0.143629 2 O s 34 -0.143629 3 O s 75 -0.143757 6 H s 77 -0.143757 7 H s 22 0.141044 2 O py - + Vector 14 Occ=1.000000D+00 E=-4.373303D-01 Symmetry=b2 - MO Center= 4.4D-31, -9.9D-16, 1.3D+00, r^2= 2.8D+00 + MO Center= 1.2D-16, -6.1D-15, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.347267 5 C py 50 0.233857 4 C py @@ -12069,9 +11518,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.178010 2 O pz 37 0.178010 3 O pz 24 0.175350 2 O s 38 -0.175350 3 O s 68 0.148309 5 C py 22 -0.135879 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.317876D-01 Symmetry=a1 - MO Center= 5.0D-16, -1.5D-15, 5.6D-01, r^2= 2.4D+00 + MO Center= -1.5D-16, 1.3D-14, 5.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.348814 4 C pz 22 -0.299338 2 O py @@ -12079,18 +11528,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.201010 2 O s 38 0.201010 3 O s 26 -0.175297 2 O py 40 0.175297 3 O py 69 -0.126362 5 C pz 20 0.109475 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.917305D-01 Symmetry=b1 - MO Center= -7.3D-16, 2.6D-15, 3.0D-01, r^2= 1.6D+00 + MO Center= 5.1D-17, 3.2D-15, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382702 4 C px 21 0.310412 2 O px 35 0.310412 3 O px 53 0.207066 4 C px 25 0.194621 2 O px 39 0.194621 3 O px 63 0.089145 5 C px 67 0.049833 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.839998D-01 Symmetry=b2 - MO Center= 1.1D-16, 1.3D-15, 9.6D-01, r^2= 3.2D+00 + MO Center= 2.2D-16, -9.9D-16, 9.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.284132 4 C py 64 -0.283201 5 C py @@ -12098,9 +11547,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.181878 2 O pz 37 0.181878 3 O pz 75 0.173121 6 H s 76 0.172716 6 H s 77 -0.173121 7 H s 78 -0.172716 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.606779D-01 Symmetry=a1 - MO Center= -9.4D-17, 2.0D-14, 2.0D-01, r^2= 2.3D+00 + MO Center= 8.2D-17, 2.1D-14, 2.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403349 2 O pz 37 0.403349 3 O pz @@ -12108,17 +11557,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.234504 5 C pz 66 -0.220840 5 C s 6 -0.188183 1 Na s 51 -0.144794 4 C pz 9 -0.101686 1 Na pz 69 0.101004 5 C pz - + Vector 19 Occ=1.000000D+00 E=-2.472172D-01 Symmetry=a2 - MO Center= -7.1D-16, -3.6D-15, -3.0D-04, r^2= 1.8D+00 + MO Center= -6.0D-16, -7.4D-15, -3.0D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451794 2 O px 35 -0.451794 3 O px 25 0.361686 2 O px 39 -0.361686 3 O px 56 -0.042228 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.398797D-01 Symmetry=b2 - MO Center= 3.9D-16, -2.3D-14, 8.5D-02, r^2= 2.1D+00 + MO Center= 4.2D-16, -2.7D-14, 8.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.334043 2 O pz 37 0.334043 3 O pz @@ -12126,9 +11575,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.260513 2 O py 40 0.260513 3 O py 27 -0.227374 2 O pz 41 0.227374 3 O pz 54 0.147717 4 C py 8 -0.072623 1 Na py - + Vector 21 Occ=0.000000D+00 E=-9.026915D-02 Symmetry=b1 - MO Center= -1.2D-17, -1.5D-16, 1.5D+00, r^2= 2.1D+00 + MO Center= 5.3D-16, 1.7D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.490257 5 C px 63 0.451858 5 C px @@ -12136,9 +11585,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.184205 2 O px 39 -0.184205 3 O px 49 0.161623 4 C px 53 0.099643 4 C px 7 -0.080926 1 Na px 59 -0.034779 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-3.636246D-03 Symmetry=a1 - MO Center= 7.7D-15, 1.2D-15, -2.3D+00, r^2= 9.0D+00 + MO Center= -2.4D-15, -6.2D-16, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.145764 1 Na s 2 -0.198848 1 Na s @@ -12146,18 +11595,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.130128 3 O s 9 -0.113109 1 Na pz 6 -0.098940 1 Na s 23 0.069198 2 O pz 37 0.069198 3 O pz 20 -0.058647 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.889941D-02 Symmetry=b1 - MO Center= -2.0D-15, 2.3D-16, -2.0D+00, r^2= 1.4D+01 + MO Center= -2.0D-15, 4.7D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.031574 1 Na px 49 -0.130583 4 C px 53 -0.127297 4 C px 67 0.058510 5 C px 3 -0.057410 1 Na px 7 -0.039354 1 Na px 63 0.026156 5 C px - + Vector 24 Occ=0.000000D+00 E= 2.924349D-02 Symmetry=b2 - MO Center= -3.6D-16, 1.0D-14, -2.1D+00, r^2= 1.5D+01 + MO Center= 6.6D-17, 7.4D-16, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.087793 1 Na py 24 0.113459 2 O s @@ -12165,9 +11614,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 0.053384 4 C py 26 -0.050997 2 O py 40 -0.050997 3 O py 4 -0.048679 1 Na py 20 0.048233 2 O s 22 -0.048274 2 O py - + Vector 25 Occ=0.000000D+00 E= 3.584246D-02 Symmetry=a1 - MO Center= -4.3D-15, -9.3D-15, -1.6D+00, r^2= 1.6D+01 + MO Center= 8.3D-15, 6.9D-16, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.229653 1 Na pz 10 0.470855 1 Na s @@ -12175,9 +11624,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.235055 1 Na pz 24 -0.179864 2 O s 38 -0.179864 3 O s 55 -0.115317 4 C pz 52 -0.091470 4 C s 69 -0.086018 5 C pz - + Vector 26 Occ=0.000000D+00 E= 1.046488D-01 Symmetry=b1 - MO Center= -3.9D-16, 8.5D-16, 7.6D-01, r^2= 2.7D+00 + MO Center= -7.1D-15, 1.8D-15, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.621955 4 C px 49 0.559137 4 C px @@ -12185,9 +11634,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.328145 3 O px 21 -0.276472 2 O px 35 -0.276472 3 O px 63 -0.269248 5 C px 11 0.218876 1 Na px 7 -0.140818 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.329784D-01 Symmetry=a1 - MO Center= 1.5D-15, 5.8D-17, -3.0D+00, r^2= 9.4D+00 + MO Center= 2.3D-14, 8.5D-16, -3.0D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.976455 1 Na s 10 -1.705723 1 Na s @@ -12195,19 +11644,19 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.108967 5 C s 5 0.078520 1 Na pz 23 0.073936 2 O pz 37 0.073936 3 O pz 27 0.073407 2 O pz 41 0.073407 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.618949D-01 Symmetry=a1 - MO Center= 1.1D-16, -7.1D-17, 2.4D+00, r^2= 4.6D+00 + MO Center= 3.2D-15, -2.0D-14, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.755176 5 C s 76 -1.438952 6 H s 78 -1.438952 7 H s 69 0.812740 5 C pz 10 0.309771 1 Na s 65 0.258247 5 C pz - 13 0.213307 1 Na pz 62 0.175634 5 C s + 13 0.213308 1 Na pz 62 0.175634 5 C s 9 0.148022 1 Na pz 6 -0.138033 1 Na s - + Vector 29 Occ=0.000000D+00 E= 1.704837D-01 Symmetry=b2 - MO Center= -4.6D-18, 5.5D-16, 6.5D-01, r^2= 1.0D+01 + MO Center= -2.4D-16, 1.0D-14, 6.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.199889 6 H s 78 -1.199889 7 H s @@ -12215,9 +11664,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.529045 1 Na py 64 0.315431 5 C py 4 -0.144918 1 Na py 54 -0.135837 4 C py 50 0.109095 4 C py 24 0.084250 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.781032D-01 Symmetry=b1 - MO Center= -3.3D-15, 5.4D-16, -2.0D+00, r^2= 7.8D+00 + MO Center= -2.4D-14, 1.2D-15, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.382154 1 Na px 11 -0.861051 1 Na px @@ -12225,9 +11674,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.097252 3 O px 21 -0.092484 2 O px 35 -0.092484 3 O px 53 0.054851 4 C px 63 0.041346 5 C px 49 0.026880 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.018150D-01 Symmetry=b2 - MO Center= -4.3D-16, 2.5D-15, -2.1D-01, r^2= 1.1D+01 + MO Center= 1.6D-17, 9.5D-15, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.112095 1 Na py 76 -1.099902 6 H s @@ -12235,9 +11684,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.664399 1 Na py 64 -0.293214 5 C py 4 -0.167052 1 Na py 54 0.166539 4 C py 24 0.154978 2 O s 38 -0.154978 3 O s - + Vector 32 Occ=0.000000D+00 E= 2.366922D-01 Symmetry=a1 - MO Center= 4.1D-16, -7.6D-15, -1.1D+00, r^2= 8.1D+00 + MO Center= 1.8D-15, -7.5D-15, -1.1D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.517673 1 Na pz 66 -1.186079 5 C s @@ -12245,9 +11694,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.768122 4 C pz 13 -0.761825 1 Na pz 69 0.733973 5 C pz 10 -0.547575 1 Na s 24 -0.336382 2 O s 38 -0.336382 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.869682D-01 Symmetry=a1 - MO Center= 2.0D-17, -1.7D-16, 1.1D+00, r^2= 4.8D+00 + MO Center= -3.5D-17, -1.4D-16, 1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.056067 4 C s 69 1.959480 5 C pz @@ -12255,9 +11704,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.582398 1 Na pz 27 -0.357805 2 O pz 41 -0.357805 3 O pz 6 -0.340356 1 Na s 76 -0.326697 6 H s 78 -0.326697 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.730596D-01 Symmetry=a1 - MO Center= -1.4D-16, -4.3D-16, -3.1D-02, r^2= 3.8D+00 + MO Center= -1.2D-16, 1.1D-15, -3.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.987879 4 C pz 52 -1.330310 4 C s @@ -12265,9 +11714,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 1.022811 2 O s 38 1.022811 3 O s 26 0.759553 2 O py 40 -0.759553 3 O py 51 0.423752 4 C pz 10 0.293816 1 Na s - + Vector 35 Occ=0.000000D+00 E= 3.832884D-01 Symmetry=b2 - MO Center= -1.4D-16, -5.7D-15, 6.4D-01, r^2= 4.7D+00 + MO Center= -9.6D-17, -1.5D-15, 6.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.578539 4 C py 24 1.549184 2 O s @@ -12275,16 +11724,16 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.803360 6 H s 78 0.803360 7 H s 26 0.493204 2 O py 40 0.493204 3 O py 27 0.465665 2 O pz 41 -0.465665 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.139824D-01 Symmetry=a2 - MO Center= 7.7D-16, 8.7D-16, -2.0D+00, r^2= 2.8D+00 + MO Center= 6.1D-16, -2.7D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.997813 1 Na d -2 21 0.095464 2 O px 35 -0.095464 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.186765D-01 Symmetry=b1 - MO Center= -1.3D-15, 2.8D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= -2.1D-15, 3.4D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.963210 1 Na d 1 53 -0.254079 4 C px @@ -12292,9 +11741,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.139762 3 O px 25 0.105098 2 O px 39 0.105098 3 O px 67 0.057172 5 C px 31 -0.028833 2 O d 1 45 -0.028833 3 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.208683D-01 Symmetry=a1 - MO Center= 1.8D-15, -1.0D-14, -1.6D+00, r^2= 4.2D+00 + MO Center= 2.5D-15, -3.8D-15, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.921289 1 Na d 2 55 0.775134 4 C pz @@ -12302,9 +11751,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.336739 2 O s 38 0.336739 3 O s 51 0.262705 4 C pz 26 0.250462 2 O py 40 -0.250462 3 O py 16 0.245962 1 Na d 0 - + Vector 39 Occ=0.000000D+00 E= 5.404206D-01 Symmetry=b2 - MO Center= 8.3D-17, -7.4D-15, -1.5D+00, r^2= 4.2D+00 + MO Center= -4.3D-16, -6.8D-15, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.172062 1 Na d -1 54 -0.993735 4 C py @@ -12312,9 +11761,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.411528 3 O pz 23 -0.245180 2 O pz 37 0.245180 3 O pz 24 -0.234972 2 O s 38 0.234972 3 O s 76 0.231636 6 H s - + Vector 40 Occ=0.000000D+00 E= 5.651216D-01 Symmetry=a1 - MO Center= -1.0D-16, 3.5D-14, -1.1D+00, r^2= 4.3D+00 + MO Center= 7.8D-16, 2.8D-14, -1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.116218 1 Na d 0 9 0.995934 1 Na pz @@ -12322,9 +11771,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.566694 4 C pz 48 -0.419470 4 C s 18 -0.368852 1 Na d 2 66 -0.306762 5 C s 27 0.303682 2 O pz 41 0.303682 3 O pz - + Vector 41 Occ=0.000000D+00 E= 5.909833D-01 Symmetry=b1 - MO Center= -4.2D-17, -8.7D-17, 1.5D+00, r^2= 2.8D+00 + MO Center= 4.5D-19, 1.1D-16, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.888211 5 C px 67 -0.699791 5 C px @@ -12332,9 +11781,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 -0.198466 1 Na d 1 11 0.144767 1 Na px 25 0.062335 2 O px 39 0.062335 3 O px 21 0.061944 2 O px 35 0.061944 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.962548D-01 Symmetry=a1 - MO Center= -8.3D-17, 6.7D-15, 1.8D+00, r^2= 2.5D+00 + MO Center= -1.5D-14, 6.2D-15, 1.8D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.512897 5 C pz 52 1.009958 4 C s @@ -12342,9 +11791,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 51 -0.588439 4 C pz 75 -0.292999 6 H s 77 -0.292999 7 H s 66 -0.228240 5 C s 76 -0.181091 6 H s 78 -0.181091 7 H s - + Vector 43 Occ=0.000000D+00 E= 6.402231D-01 Symmetry=b2 - MO Center= 4.5D-17, 1.4D-14, 6.2D-01, r^2= 1.7D+00 + MO Center= -2.3D-17, 1.4D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.203270 4 C py 50 -1.046254 4 C py @@ -12352,9 +11801,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 -0.252377 2 O py 36 -0.252377 3 O py 68 0.235948 5 C py 76 0.200311 6 H s 78 -0.200311 7 H s 57 -0.131444 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.779667D-01 Symmetry=b1 - MO Center= -1.6D-16, -3.0D-16, 1.2D+00, r^2= 3.4D+00 + MO Center= 5.3D-15, -2.1D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.529204 4 C px 67 -1.113906 5 C px @@ -12362,9 +11811,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 0.334391 1 Na d 1 25 -0.198416 2 O px 39 -0.198416 3 O px 7 -0.176034 1 Na px 59 -0.045531 4 C d 1 28 -0.043270 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.012712D-01 Symmetry=a1 - MO Center= 1.9D-16, -2.3D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 1.1D-15, -1.7D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.539763 4 C s 48 -1.013637 4 C s @@ -12372,9 +11821,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.438489 6 H s 77 -0.438489 7 H s 16 -0.287911 1 Na d 0 65 0.281413 5 C pz 10 -0.272827 1 Na s 55 0.257240 4 C pz - + Vector 46 Occ=0.000000D+00 E= 8.400322D-01 Symmetry=b2 - MO Center= -1.7D-16, 2.2D-14, 2.0D+00, r^2= 3.0D+00 + MO Center= -9.8D-18, 5.3D-15, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.557716 5 C py 54 -2.531034 4 C py @@ -12382,19 +11831,19 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.156973 5 C py 24 -1.117024 2 O s 38 1.117024 3 O s 27 -0.409647 2 O pz 41 0.409647 3 O pz 26 -0.332646 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.001229D-01 Symmetry=a1 - MO Center= 1.4D-16, 1.1D-13, 4.9D-01, r^2= 4.4D+00 + MO Center= 2.7D-15, -2.0D-15, 4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.592672 4 C s 55 -2.361788 4 C pz 9 -1.281052 1 Na pz 48 -1.168181 4 C s 24 -1.137344 2 O s 38 -1.137344 3 O s 6 -1.060444 1 Na s 16 -0.827741 1 Na d 0 - 66 0.771173 5 C s 26 -0.565265 2 O py - + 66 0.771173 5 C s 26 -0.565264 2 O py + Vector 48 Occ=0.000000D+00 E= 9.407260D-01 Symmetry=b2 - MO Center= 1.6D-15, -9.3D-13, 7.4D-01, r^2= 5.0D+00 + MO Center= 2.4D-15, -6.6D-13, 7.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.818875 4 C py 26 0.911397 2 O py @@ -12402,9 +11851,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.818581 3 O s 68 -0.730848 5 C py 75 -0.544852 6 H s 77 0.544852 7 H s 27 0.501994 2 O pz 41 -0.501994 3 O pz - + Vector 49 Occ=0.000000D+00 E= 9.464453D-01 Symmetry=a1 - MO Center= -1.2D-18, 8.7D-13, 1.2D+00, r^2= 5.0D+00 + MO Center= 8.2D-16, 7.5D-13, 1.2D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.191889 4 C pz 69 1.611887 5 C pz @@ -12412,28 +11861,28 @@ File balance: exchanges= 3 moved= 7 time= 0.0 78 -0.973643 7 H s 6 0.919265 1 Na s 62 -0.799730 5 C s 52 0.720143 4 C s 16 0.674980 1 Na d 0 51 -0.617677 4 C pz - + Vector 50 Occ=0.000000D+00 E= 9.619214D-01 Symmetry=a1 - MO Center= 8.8D-17, -3.9D-14, 4.4D-01, r^2= 4.6D+00 + MO Center= 2.3D-15, -6.9D-14, 4.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.253510 4 C s 66 -1.807833 5 C s + 52 2.253511 4 C s 66 -1.807833 5 C s 26 -1.129795 2 O py 40 1.129795 3 O py 62 0.940068 5 C s 24 -0.649248 2 O s 38 -0.649248 3 O s 76 0.618611 6 H s 78 0.618611 7 H s 55 -0.583461 4 C pz - + Vector 51 Occ=0.000000D+00 E= 9.918521D-01 Symmetry=a2 - MO Center= -1.4D-15, -2.2D-14, -2.2D-02, r^2= 2.7D+00 + MO Center= -3.9D-15, -1.1D-14, -2.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.802527 2 O px 39 -0.802527 3 O px 21 -0.680224 2 O px 35 0.680224 3 O px 14 0.217153 1 Na d -2 70 -0.045144 5 C d -2 28 -0.032028 2 O d -2 42 -0.032028 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.079788D+00 Symmetry=b2 - MO Center= -7.4D-17, 1.6D-14, 8.8D-01, r^2= 3.7D+00 + MO Center= 1.3D-15, 8.1D-15, 8.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.322023 4 C py 68 -1.704249 5 C py @@ -12441,9 +11890,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.603454 6 H s 77 0.603454 7 H s 26 -0.484801 2 O py 40 -0.484801 3 O py 22 0.409045 2 O py 36 0.409045 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.105357D+00 Symmetry=a1 - MO Center= -1.7D-16, -4.2D-14, 1.3D+00, r^2= 3.8D+00 + MO Center= -2.4D-16, -1.9D-14, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.488927 5 C s 55 -4.739400 4 C pz @@ -12451,9 +11900,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.557361 5 C s 48 1.022577 4 C s 9 -0.835520 1 Na pz 6 -0.779776 1 Na s 26 -0.660966 2 O py 40 0.660966 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.117926D+00 Symmetry=b1 - MO Center= 1.4D-16, 2.4D-14, -3.6D-02, r^2= 3.0D+00 + MO Center= -1.9D-17, 9.5D-15, -3.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.060162 2 O px 39 1.060162 3 O px @@ -12461,19 +11910,19 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.664943 3 O px 17 0.262224 1 Na d 1 7 -0.203323 1 Na px 67 0.141768 5 C px 49 0.109570 4 C px 28 -0.062698 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.181933D+00 Symmetry=a1 - MO Center= 1.3D-17, -1.1D-14, 1.6D-01, r^2= 3.5D+00 + MO Center= -7.3D-17, -3.7D-15, 1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.908299 4 C s 27 -1.262750 2 O pz 41 -1.262750 3 O pz 6 -0.882451 1 Na s - 9 -0.832621 1 Na pz 24 -0.669669 2 O s + 9 -0.832620 1 Na pz 24 -0.669669 2 O s 38 -0.669669 3 O s 23 0.604498 2 O pz 37 0.604498 3 O pz 69 -0.427699 5 C pz - + Vector 56 Occ=0.000000D+00 E= 1.328920D+00 Symmetry=b2 - MO Center= -8.0D-17, 7.3D-15, -1.3D-01, r^2= 3.8D+00 + MO Center= -7.5D-17, -3.8D-15, -1.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.436739 2 O pz 41 -1.436739 3 O pz @@ -12481,9 +11930,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.683455 1 Na d -1 23 -0.650950 2 O pz 37 0.650950 3 O pz 68 0.554531 5 C py 24 0.448972 2 O s 38 -0.448972 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.398094D+00 Symmetry=b1 - MO Center= 2.3D-17, 9.7D-14, 9.2D-01, r^2= 1.6D+00 + MO Center= 6.0D-17, 9.5D-14, 9.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.626546 4 C d 1 73 -0.501254 5 C d 1 @@ -12491,9 +11940,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.236588 3 O d -2 17 0.127139 1 Na d 1 63 0.122189 5 C px 49 -0.103369 4 C px 25 -0.097822 2 O px 39 -0.097822 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.446492D+00 Symmetry=a2 - MO Center= -2.4D-17, -3.6D-14, 3.5D-01, r^2= 1.5D+00 + MO Center= 1.4D-17, -3.3D-14, 3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.606066 4 C d -2 28 -0.291161 2 O d -2 @@ -12501,9 +11950,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 -0.261972 3 O d 1 70 0.214901 5 C d -2 25 0.139076 2 O px 39 -0.139076 3 O px 14 0.087320 1 Na d -2 21 0.053564 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.710993D+00 Symmetry=a2 - MO Center= 1.3D-16, 4.7D-15, 1.9D+00, r^2= 9.1D-01 + MO Center= 9.1D-17, 5.1D-15, 1.9D+00, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.969952 5 C d -2 28 0.127098 2 O d -2 @@ -12511,9 +11960,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 0.082695 3 O d 1 56 -0.070512 4 C d -2 21 -0.051303 2 O px 35 0.051303 3 O px 25 0.045456 2 O px 39 -0.045456 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.735066D+00 Symmetry=a1 - MO Center= 1.5D-17, 3.5D-15, -2.2D-01, r^2= 2.9D+00 + MO Center= 1.5D-16, -6.9D-14, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.524016 2 O s 38 2.524016 3 O s @@ -12521,9 +11970,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.139506 3 O s 52 -0.935434 4 C s 26 0.926752 2 O py 40 -0.926752 3 O py 9 -0.880224 1 Na pz 6 -0.837742 1 Na s - + Vector 61 Occ=0.000000D+00 E= 1.774826D+00 Symmetry=a1 - MO Center= 1.8D-17, 7.8D-14, 6.5D-01, r^2= 2.0D+00 + MO Center= 1.2D-16, 8.5D-14, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.524367 4 C s 66 -1.321192 5 C s @@ -12531,9 +11980,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.811447 3 O s 48 -0.624401 4 C s 27 -0.446764 2 O pz 41 -0.446764 3 O pz 58 0.437490 4 C d 0 20 0.421848 2 O s - + Vector 62 Occ=0.000000D+00 E= 1.834727D+00 Symmetry=b2 - MO Center= 2.9D-17, 2.2D-13, 1.4D-01, r^2= 2.0D+00 + MO Center= 1.9D-16, 2.2D-13, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559918 2 O d 0 44 -0.559918 3 O d 0 @@ -12541,9 +11990,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.286931 2 O s 38 -0.286931 3 O s 22 0.277881 2 O py 36 0.277881 3 O py 15 0.264405 1 Na d -1 8 0.233546 1 Na py - + Vector 63 Occ=0.000000D+00 E= 1.862244D+00 Symmetry=a2 - MO Center= 1.0D-15, 3.6D-12, -4.9D-02, r^2= 1.9D+00 + MO Center= 8.3D-16, 3.6D-12, -4.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.546678 2 O d 1 45 -0.546678 3 O d 1 @@ -12551,9 +12000,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.116379 1 Na d -2 25 0.081472 2 O px 39 -0.081472 3 O px 21 -0.053316 2 O px 35 0.053316 3 O px 70 -0.030145 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.873777D+00 Symmetry=b1 - MO Center= 1.0D-16, -3.6D-12, 2.5D-01, r^2= 2.4D+00 + MO Center= -3.8D-17, -3.6D-12, 2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.617288 2 O d 1 45 0.617288 3 O d 1 @@ -12561,9 +12010,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.217310 3 O d -2 17 0.194556 1 Na d 1 7 -0.129337 1 Na px 67 0.125234 5 C px 59 0.103731 4 C d 1 25 0.094795 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.898673D+00 Symmetry=b2 - MO Center= -9.0D-16, 2.9D-14, 7.7D-02, r^2= 2.5D+00 + MO Center= -8.9D-16, 9.1D-14, 7.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.362550 4 C py 24 3.185696 2 O s @@ -12571,9 +12020,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.134589 2 O s 34 1.134589 3 O s 26 0.738631 2 O py 40 0.738631 3 O py 76 -0.524484 6 H s 78 0.524484 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.950898D+00 Symmetry=a1 - MO Center= 8.8D-17, -8.7D-14, 3.4D-01, r^2= 2.4D+00 + MO Center= 1.2D-16, -2.7D-14, 3.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.209401 4 C pz 52 -1.944226 4 C s @@ -12581,9 +12030,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.862113 5 C s 9 0.796273 1 Na pz 6 0.742215 1 Na s 26 0.510802 2 O py 30 -0.509371 2 O d 0 40 -0.510802 3 O py - + Vector 67 Occ=0.000000D+00 E= 2.000933D+00 Symmetry=b2 - MO Center= 8.4D-18, -8.1D-14, 3.2D-01, r^2= 2.3D+00 + MO Center= 2.3D-17, -1.4D-13, 3.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.326479 4 C py 24 1.467777 2 O s @@ -12591,19 +12040,19 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.622276 2 O pz 41 -0.622276 3 O pz 32 0.465516 2 O d 2 46 -0.465516 3 O d 2 57 -0.412422 4 C d -1 71 0.409057 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.076300D+00 Symmetry=a1 - MO Center= 7.1D-17, -1.0D-13, 1.2D+00, r^2= 2.2D+00 + MO Center= 7.4D-17, -1.1D-13, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.383485 5 C s 55 -0.827508 4 C pz + 66 1.383485 5 C s 55 -0.827509 4 C pz 74 -0.713029 5 C d 2 24 -0.556672 2 O s 38 -0.556672 3 O s 62 -0.458615 5 C s 60 -0.405070 4 C d 2 75 -0.375008 6 H s 77 -0.375008 7 H s 69 -0.364884 5 C pz - + Vector 69 Occ=0.000000D+00 E= 2.094248D+00 Symmetry=b1 - MO Center= -3.4D-17, -2.1D-14, 8.6D-01, r^2= 2.3D+00 + MO Center= -7.2D-18, -2.2D-14, 8.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.702022 5 C d 1 53 -0.601499 4 C px @@ -12611,9 +12060,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.385617 2 O d 1 45 -0.385617 3 O d 1 25 0.324861 2 O px 39 0.324861 3 O px 67 0.276304 5 C px 49 -0.240594 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.122151D+00 Symmetry=b2 - MO Center= -4.1D-17, 2.3D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -1.6D-17, 3.8D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.079093 4 C py 24 1.554765 2 O s @@ -12621,9 +12070,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.760178 5 C d -1 75 -0.639140 6 H s 77 0.639140 7 H s 20 -0.505154 2 O s 34 0.505154 3 O s 27 0.472315 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.192465D+00 Symmetry=a1 - MO Center= 8.5D-17, -5.8D-14, 1.4D+00, r^2= 1.9D+00 + MO Center= 7.4D-17, -6.2D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.257937 4 C pz 69 0.782337 5 C pz @@ -12631,9 +12080,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 -0.567492 5 C d 0 24 0.519422 2 O s 38 0.519422 3 O s 60 0.459629 4 C d 2 75 -0.355450 6 H s 77 -0.355450 7 H s - + Vector 72 Occ=0.000000D+00 E= 2.472671D+00 Symmetry=a1 - MO Center= 3.4D-16, -1.1D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.4D-16, -2.5D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.087855 5 C s 52 -2.466164 4 C s @@ -12641,9 +12090,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.863493 5 C d 0 60 0.609782 4 C d 2 58 -0.497636 4 C d 0 48 0.427579 4 C s 51 -0.380779 4 C pz 65 -0.335647 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.505478D+00 Symmetry=b1 - MO Center= -2.6D-16, -3.4D-14, 5.2D-01, r^2= 1.7D+00 + MO Center= -2.6D-16, -3.5D-14, 5.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.890944 4 C d 1 28 -0.584667 2 O d -2 @@ -12651,18 +12100,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.284852 2 O px 39 -0.284852 3 O px 53 0.211138 4 C px 49 0.184846 4 C px 17 -0.070343 1 Na d 1 7 0.061296 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.664503D+00 Symmetry=a2 - MO Center= 9.7D-17, -3.8D-15, 3.1D-01, r^2= 1.6D+00 + MO Center= 6.7D-17, -2.0D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.032995 4 C d -2 28 0.546834 2 O d -2 42 0.546834 3 O d -2 31 -0.423594 2 O d 1 45 0.423594 3 O d 1 25 0.251249 2 O px 39 -0.251249 3 O px 70 -0.112330 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.809236D+00 Symmetry=b2 - MO Center= -3.2D-17, 1.0D-13, 5.4D-01, r^2= 2.1D+00 + MO Center= -2.5D-17, 1.3D-13, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.278143 2 O s 38 -2.278143 3 O s @@ -12670,9 +12119,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.913233 3 O pz 50 0.859396 4 C py 20 -0.834519 2 O s 34 0.834519 3 O s 26 0.813721 2 O py 40 0.813721 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.939354D+00 Symmetry=a1 - MO Center= -1.5D-17, -4.1D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= -1.7D-17, -3.8D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.612440 4 C s 24 2.485515 2 O s @@ -12680,9 +12129,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.434235 2 O py 40 -1.434235 3 O py 48 -1.358399 4 C s 32 -0.717581 2 O d 2 46 -0.717581 3 O d 2 20 -0.711683 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.005753D+00 Symmetry=b2 - MO Center= 5.2D-17, 2.4D-13, 4.8D-01, r^2= 2.2D+00 + MO Center= 9.8D-17, 1.9D-13, 4.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.898855 2 O s 38 -1.898855 3 O s @@ -12690,9 +12139,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 1.123951 4 C py 26 0.918552 2 O py 40 0.918552 3 O py 32 -0.611664 2 O d 2 46 0.611664 3 O d 2 68 -0.588716 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.112160D+00 Symmetry=a1 - MO Center= -2.9D-17, 4.3D-14, 3.6D-01, r^2= 1.8D+00 + MO Center= -3.1D-17, 2.5D-14, 3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.078126 4 C s 58 -0.994665 4 C d 0 @@ -12700,7 +12149,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.788154 3 O s 29 -0.742663 2 O d -1 43 0.742663 3 O d -1 27 -0.625963 2 O pz 41 -0.625963 3 O pz 48 0.603343 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -12749,7 +12198,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- @@ -12757,109 +12206,97 @@ File balance: exchanges= 3 moved= 7 time= 0.0 moments of inertia (a.u.) ------------------ - 719.819560011091 0.000000000000 0.000000000000 - 0.000000000000 568.742385788799 0.000000000000 - 0.000000000000 0.000000000000 151.077174222292 - + 719.819557136303 0.000000000000 0.000000000000 + 0.000000000000 568.742383054983 0.000000000000 + 0.000000000000 0.000000000000 151.077174081320 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -2.461789 -2.095959 1.235350 -1.601179 - + 2 2 0 0 -20.402654 -11.227638 -9.175016 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -26.435833 -53.112972 -51.946170 78.623309 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.682527 -160.920946 -147.318139 303.556559 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 -4.682527 -160.920945 -147.318139 303.556557 + Parallel integral file used 31 records with 0 large values Line search: step= 1.00 grad=-5.1D-04 hess= 1.5D-04 energy= -390.213778 mode=downhill new step= 1.64 predicted energy= -390.213842 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -1.99711007 - 2 o 8.0000 0.00000000 -1.12591030 -0.00455736 - 3 o 8.0000 0.00000000 1.12591030 -0.00455736 + 1 na 11.0000 0.00000000 0.00000000 -1.99711008 + 2 o 8.0000 0.00000000 -1.12591031 -0.00455737 + 3 o 8.0000 0.00000000 1.12591031 -0.00455737 4 c 6.0000 0.00000000 0.00000000 0.59986654 5 c 6.0000 0.00000000 0.00000000 2.06529312 - 6 h 1.0000 0.00000000 -0.93157653 2.62075380 - 7 h 1.0000 0.00000000 0.93157653 2.62075380 - + 6 h 1.0000 0.00000000 -0.93157653 2.62075382 + 7 h 1.0000 0.00000000 0.93157653 2.62075382 + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 169.3123351854 + Effective nuclear repulsion energy (a.u.) 169.3123344587 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.5281513524 - + 0.0000000000 0.0000000000 -1.5281518780 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -12874,18 +12311,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -12895,17 +12332,17 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.77399080 1.755 - 2 0.00000000 -2.12766196 -0.00861215 1.720 - 3 0.00000000 2.12766196 -0.00861215 1.720 - 4 0.00000000 0.00000000 1.13358340 2.000 - 5 0.00000000 0.00000000 3.90283807 2.000 - 6 0.00000000 -1.76042439 4.95250657 1.300 - 7 0.00000000 1.76042439 4.95250657 1.300 + 1 0.00000000 0.00000000 -3.77399082 1.755 + 2 0.00000000 -2.12766197 -0.00861218 1.720 + 3 0.00000000 2.12766197 -0.00861218 1.720 + 4 0.00000000 0.00000000 1.13358339 2.000 + 5 0.00000000 0.00000000 3.90283809 2.000 + 6 0.00000000 -1.76042437 4.95250660 1.300 + 7 0.00000000 1.76042437 4.95250660 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -12919,7 +12356,7 @@ rate(mb/s): 0.00e+00 0.00e+00 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 108.121 angstrom**2 - molecular volume = 64.180 angstrom**3 + molecular volume = 86.614 angstrom**3 G(cav/disp) = 1.401 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -12940,7 +12377,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12958,7 +12395,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -12967,7 +12404,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -12982,7 +12419,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12997,7 +12434,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13011,16 +12448,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -13028,17 +12465,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -13046,264 +12483,182 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 27.1 - Time prior to 1st pass: 27.1 + + Time after variat. SCF: 10.2 + Time prior to 1st pass: 10.2 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120109 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.205D+05 #integrals = 1.261D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 5 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640537 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1650207696 -5.59D+02 1.79D-03 2.68D-03 27.6 + d= 0,ls=0.0,diis 1 -390.1650237341 -5.59D+02 1.79D-03 2.68D-03 10.4 1.79D-03 2.62D-03 - d= 0,ls=0.0,diis 2 -390.1678707550 -2.85D-03 4.63D-04 1.27D-03 27.8 + d= 0,ls=0.0,diis 2 -390.1678737381 -2.85D-03 4.63D-04 1.27D-03 10.4 4.46D-04 1.21D-03 - d= 0,ls=0.0,diis 3 -390.1682888199 -4.18D-04 1.49D-04 3.05D-04 28.0 + d= 0,ls=0.0,diis 3 -390.1682917627 -4.18D-04 1.49D-04 3.05D-04 10.5 1.46D-04 3.04D-04 - d= 0,ls=0.0,diis 4 -390.1683868367 -9.80D-05 4.98D-05 5.25D-05 28.2 + d= 0,ls=0.0,diis 4 -390.1683897739 -9.80D-05 4.98D-05 5.25D-05 10.6 4.81D-05 5.09D-05 - d= 0,ls=0.0,diis 5 -390.1684066150 -1.98D-05 1.30D-05 1.67D-06 28.5 + d= 0,ls=0.0,diis 5 -390.1684095515 -1.98D-05 1.30D-05 1.67D-06 10.7 1.20D-05 1.45D-06 - d= 0,ls=0.0,diis 6 -390.1684074323 -8.17D-07 1.98D-06 1.64D-08 28.7 + d= 0,ls=0.0,diis 6 -390.1684103687 -8.17D-07 1.98D-06 1.64D-08 10.7 2.19D-06 1.62D-08 - Alternative 1 - -atmefc- energy = 0.353400983084 - -elcefc- energy = -0.436938059953 - -efcefc- energy = 0.041768538435 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.041768538435 - -allefc- energy = -0.083537076869 -0.083537076869 - -ecos - energy = 0.395169521518 - Alternative 2 - -atmefc- energy = 0.353400983084 - -elcefc- energy = -0.436938059953 - -allefc- energy = -0.083537076869 - -solnrg- energy = -0.041768538435 - -ecos - energy = 0.395169521518 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2101759837 -4.18D-02 1.60D-03 2.50D-03 28.9 + d= 0,ls=0.0,diis 1 -390.2101789431 -4.18D-02 1.60D-03 2.50D-03 10.8 1.60D-03 2.45D-03 - Alternative 1 - -atmefc- energy = 0.376496531987 - -elcefc- energy = -0.474488713476 - -efcefc- energy = 0.048996090744 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.048996090744 - -allefc- energy = -0.097992181488 -0.097992181488 - -ecos - energy = 0.425492622731 - Alternative 2 - -atmefc- energy = 0.376496531987 - -elcefc- energy = -0.474488713476 - -allefc- energy = -0.097992181488 - -solnrg- energy = -0.048996090744 - -ecos - energy = 0.425492622731 - d= 0,ls=0.0,diis 2 -390.2134742971 -3.30D-03 3.77D-04 8.91D-04 29.2 + d= 0,ls=0.0,diis 2 -390.2134772629 -3.30D-03 3.77D-04 8.91D-04 10.9 3.59D-04 8.61D-04 - Alternative 1 - -atmefc- energy = 0.365116397763 - -elcefc- energy = -0.461989341387 - -efcefc- energy = 0.048436471812 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.048436471812 - -allefc- energy = -0.096872943624 -0.096872943624 - -ecos - energy = 0.413552869575 - Alternative 2 - -atmefc- energy = 0.365116397763 - -elcefc- energy = -0.461989341387 - -allefc- energy = -0.096872943624 - -solnrg- energy = -0.048436471812 - -ecos - energy = 0.413552869575 - d= 0,ls=0.0,diis 3 -390.2137063864 -2.32D-04 1.46D-04 3.54D-04 29.4 + d= 0,ls=0.0,diis 3 -390.2137093530 -2.32D-04 1.46D-04 3.54D-04 11.0 1.42D-04 3.49D-04 - Alternative 1 - -atmefc- energy = 0.367342471489 - -elcefc- energy = -0.464874210818 - -efcefc- energy = 0.048765869665 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.048765869665 - -allefc- energy = -0.097531739329 -0.097531739329 - -ecos - energy = 0.416108341153 - Alternative 2 - -atmefc- energy = 0.367342471489 - -elcefc- energy = -0.464874210818 - -allefc- energy = -0.097531739329 - -solnrg- energy = -0.048765869665 - -ecos - energy = 0.416108341153 - d= 0,ls=0.0,diis 4 -390.2138254566 -1.19D-04 4.56D-05 4.10D-05 29.7 + d= 0,ls=0.0,diis 4 -390.2138284232 -1.19D-04 4.56D-05 4.10D-05 11.1 4.52D-05 4.03D-05 - Alternative 1 - -atmefc- energy = 0.367817910834 - -elcefc- energy = -0.465491295170 - -efcefc- energy = 0.048836692168 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.048836692168 - -allefc- energy = -0.097673384335 -0.097673384335 - -ecos - energy = 0.416654603002 - Alternative 2 - -atmefc- energy = 0.367817910834 - -elcefc- energy = -0.465491295170 - -allefc- energy = -0.097673384335 - -solnrg- energy = -0.048836692168 - -ecos - energy = 0.416654603002 - d= 0,ls=0.0,diis 5 -390.2138420283 -1.66D-05 1.01D-05 1.12D-06 30.0 + d= 0,ls=0.0,diis 5 -390.2138449951 -1.66D-05 1.01D-05 1.12D-06 11.2 8.95D-06 9.39D-07 - Alternative 1 - -atmefc- energy = 0.367372758829 - -elcefc- energy = -0.465069098387 - -efcefc- energy = 0.048848169779 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.048848169779 - -allefc- energy = -0.097696339558 -0.097696339558 - -ecos - energy = 0.416220928608 - Alternative 2 - -atmefc- energy = 0.367372758829 - -elcefc- energy = -0.465069098387 - -allefc- energy = -0.097696339558 - -solnrg- energy = -0.048848169779 - -ecos - energy = 0.416220928608 - d= 0,ls=0.0,diis 6 -390.2138425534 -5.25D-07 1.48D-06 1.85D-08 30.2 + d= 0,ls=0.0,diis 6 -390.2138455202 -5.25D-07 1.48D-06 1.85D-08 11.3 1.66D-06 1.96D-08 - Total DFT energy = -390.213842553371 - One electron energy = -878.147219362719 - Coulomb energy = 361.544831734931 - Exchange-Corr. energy = -43.340011039557 - Nuclear repulsion energy = 169.312335185366 + Total DFT energy = -390.213845520153 + One electron energy = -878.147222740373 + Coulomb energy = 361.544836049751 + Exchange-Corr. energy = -43.340014572991 + Nuclear repulsion energy = 169.312334458698 - COSMO energy = 0.416220928608 + COSMO energy = 0.416221284761 - Numeric. integr. density = 40.999998778697 + Numeric. integr. density = 41.000003036639 - Total iterative time = 3.2s + Total iterative time = 1.1s COSMO solvation results ----------------------- - gas phase energy = -390.168407432292 - sol phase energy = -390.213842553371 - (electrostatic) solvation energy = 0.045435121079 ( 28.51 kcal/mol) - + gas phase energy = -390.168410368732 + sol phase energy = -390.213845520153 + (electrostatic) solvation energy = 0.045435151420 ( 28.51 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844452D+01 Symmetry=a1 - MO Center= -1.5D-23, -1.4D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.5D-23, 4.1D-22, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909408D+01 Symmetry=b2 - MO Center= -1.2D-17, -1.2D-10, -4.5D-03, r^2= 1.3D+00 + MO Center= 1.3D-34, -5.7D-17, -4.5D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703709 2 O s 33 -0.703709 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909401D+01 Symmetry=a1 - MO Center= 2.9D-21, 1.2D-10, -4.5D-03, r^2= 1.3D+00 + MO Center= -5.7D-21, -1.3D-16, -4.5D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027543D+01 Symmetry=a1 - MO Center= 1.0D-19, -1.7D-17, 6.0D-01, r^2= 2.8D-02 + MO Center= 3.9D-20, -2.3D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995135 4 C s 48 0.036621 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019433D+01 Symmetry=a1 - MO Center= -3.2D-21, 2.7D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 5.3D-21, 7.0D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994982 5 C s 62 0.035536 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.182028D+00 Symmetry=a1 - MO Center= -1.9D-17, 1.9D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= -4.3D-19, 1.6D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026775 1 Na s 1 -0.246126 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.114826D+00 Symmetry=a1 - MO Center= 2.7D-14, -3.0D-16, -2.0D+00, r^2= 3.4D-01 + MO Center= -9.1D-15, -2.1D-16, -2.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.983410 1 Na pz 24 0.041594 2 O s 38 0.041594 3 O s 20 0.036678 2 O s 34 0.036678 3 O s 48 0.029291 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.114781D+00 Symmetry=b1 - MO Center= -2.7D-14, 2.6D-17, -2.0D+00, r^2= 2.4D-01 + MO Center= 9.0D-15, -1.2D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996049 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.113828D+00 Symmetry=b2 - MO Center= 6.1D-18, 4.7D-16, -2.0D+00, r^2= 2.4D-01 + MO Center= 8.0D-17, 4.1D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995010 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.024197D+00 Symmetry=a1 - MO Center= 7.0D-17, 1.3D-14, 1.5D-01, r^2= 1.2D+00 + MO Center= -4.9D-17, 1.7D-14, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.280206 2 O s 34 0.280206 3 O s 24 0.273343 2 O s 38 0.273343 3 O s - 48 0.255989 4 C s 5 -0.155401 1 Na pz - 47 -0.133410 4 C s 19 -0.129542 2 O s - 33 -0.129542 3 O s 22 0.098638 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.330856D-01 Symmetry=b2 - MO Center= -1.0D-17, -1.2D-14, 1.5D-01, r^2= 1.4D+00 + 48 0.255990 4 C s 5 -0.155400 1 Na pz + 47 -0.133410 4 C s 19 -0.129541 2 O s + 33 -0.129541 3 O s 22 0.098639 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.330859D-01 Symmetry=b2 + MO Center= 2.2D-16, -1.6D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.337208 2 O s 38 -0.337208 3 O s - 20 0.331704 2 O s 34 -0.331704 3 O s + 24 0.337207 2 O s 38 -0.337207 3 O s + 20 0.331705 2 O s 34 -0.331705 3 O s 50 -0.255817 4 C py 19 -0.151904 2 O s 33 0.151904 3 O s 22 0.076044 2 O py 36 0.076044 3 O py 23 0.050932 2 O pz - - Vector 12 Occ=1.000000D+00 E=-7.162193D-01 Symmetry=a1 - MO Center= 2.6D-16, 1.5D-16, 1.7D+00, r^2= 1.3D+00 + + Vector 12 Occ=1.000000D+00 E=-7.162194D-01 Symmetry=a1 + MO Center= 7.0D-17, -2.8D-16, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.376840 5 C s 66 0.373602 5 C s @@ -13311,86 +12666,86 @@ File balance: exchanges= 3 moved= 5 time= 0.0 48 0.121999 4 C s 75 0.120334 6 H s 77 0.120334 7 H s 24 -0.114706 2 O s 38 -0.114706 3 O s 20 -0.096679 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.120104D-01 Symmetry=a1 - MO Center= -7.2D-17, 3.4D-15, 1.2D+00, r^2= 2.7D+00 + MO Center= -1.6D-16, -1.3D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.315240 5 C pz 48 -0.269091 4 C s - 52 -0.236255 4 C s 24 0.217744 2 O s + 52 -0.236254 4 C s 24 0.217744 2 O s 38 0.217744 3 O s 20 0.142226 2 O s 34 0.142226 3 O s 66 0.134621 5 C s 75 0.134314 6 H s 77 0.134314 7 H s - - Vector 14 Occ=1.000000D+00 E=-4.446550D-01 Symmetry=b2 - MO Center= -5.6D-16, 1.5D-14, 1.4D+00, r^2= 2.7D+00 + + Vector 14 Occ=1.000000D+00 E=-4.446549D-01 Symmetry=b2 + MO Center= -4.4D-16, 3.3D-15, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.376650 5 C py 50 0.214827 4 C py - 75 -0.181796 6 H s 77 0.181796 7 H s + 64 0.376649 5 C py 50 0.214827 4 C py + 75 -0.181795 6 H s 77 0.181795 7 H s 68 0.173349 5 C py 23 -0.164892 2 O pz - 37 0.164892 3 O pz 24 0.162010 2 O s - 38 -0.162010 3 O s 22 -0.121417 2 O py - + 37 0.164892 3 O pz 24 0.162011 2 O s + 38 -0.162011 3 O s 22 -0.121418 2 O py + Vector 15 Occ=1.000000D+00 E=-4.351669D-01 Symmetry=a1 - MO Center= 1.0D-15, -1.7D-14, 5.1D-01, r^2= 2.4D+00 + MO Center= 2.2D-17, 3.9D-15, 5.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.341462 4 C pz 22 -0.305028 2 O py 36 0.305028 3 O py 65 -0.233304 5 C pz 24 0.206734 2 O s 38 0.206734 3 O s - 26 -0.177621 2 O py 40 0.177621 3 O py + 26 -0.177620 2 O py 40 0.177620 3 O py 69 -0.127818 5 C pz 20 0.114074 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.059836D-01 Symmetry=b1 - MO Center= -1.1D-15, 3.1D-15, 4.2D-01, r^2= 1.7D+00 + MO Center= 4.7D-16, -1.1D-14, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.365683 4 C px 21 0.302756 2 O px + 49 0.365684 4 C px 21 0.302756 2 O px 35 0.302756 3 O px 25 0.187025 2 O px - 39 0.187025 3 O px 53 0.187829 4 C px - 63 0.174163 5 C px 67 0.105746 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.875547D-01 Symmetry=b2 - MO Center= 7.5D-17, -2.0D-15, 8.1D-01, r^2= 3.1D+00 + 39 0.187025 3 O px 53 0.187830 4 C px + 63 0.174164 5 C px 67 0.105746 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.875549D-01 Symmetry=b2 + MO Center= 4.2D-16, -1.7D-15, 8.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.297916 4 C py 64 -0.269669 5 C py - 22 -0.254478 2 O py 36 -0.254478 3 O py + 50 0.297915 4 C py 64 -0.269669 5 C py + 22 -0.254479 2 O py 36 -0.254479 3 O py 23 -0.193495 2 O pz 37 0.193495 3 O pz - 75 0.155585 6 H s 77 -0.155585 7 H s + 75 0.155586 6 H s 77 -0.155586 7 H s 26 -0.153219 2 O py 40 -0.153219 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.654318D-01 Symmetry=a1 - MO Center= -4.0D-16, 2.1D-14, 2.1D-01, r^2= 2.3D+00 + + Vector 18 Occ=1.000000D+00 E=-2.654316D-01 Symmetry=a1 + MO Center= 1.3D-18, 2.6D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403957 2 O pz 37 0.403957 3 O pz + 23 0.403958 2 O pz 37 0.403958 3 O pz 27 0.281688 2 O pz 41 0.281688 3 O pz - 65 0.237916 5 C pz 66 -0.232420 5 C s - 6 -0.182719 1 Na s 51 -0.128047 4 C pz - 69 0.108514 5 C pz 9 -0.099834 1 Na pz - - Vector 19 Occ=1.000000D+00 E=-2.624664D-01 Symmetry=a2 - MO Center= 6.6D-16, -1.7D-15, 7.1D-03, r^2= 1.8D+00 + 65 0.237916 5 C pz 66 -0.232418 5 C s + 6 -0.182719 1 Na s 51 -0.128046 4 C pz + 69 0.108513 5 C pz 9 -0.099833 1 Na pz + + Vector 19 Occ=1.000000D+00 E=-2.624661D-01 Symmetry=a2 + MO Center= -2.9D-16, 1.1D-14, 7.1D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456697 2 O px 35 -0.456697 3 O px 25 0.356782 2 O px 39 -0.356782 3 O px 56 -0.040928 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.414355D-01 Symmetry=b2 - MO Center= -2.0D-16, -2.3D-14, 9.0D-02, r^2= 2.1D+00 + + Vector 20 Occ=1.000000D+00 E=-2.414354D-01 Symmetry=b2 + MO Center= -1.1D-16, -3.2D-14, 9.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335969 2 O pz 37 0.335969 3 O pz 22 0.321462 2 O py 36 0.321462 3 O py - 26 0.259358 2 O py 40 0.259358 3 O py + 26 0.259357 2 O py 40 0.259357 3 O py 27 -0.228014 2 O pz 41 0.228014 3 O pz 54 0.148742 4 C py 64 -0.074497 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.314866D-01 Symmetry=b1 - MO Center= -2.2D-16, -2.2D-15, 1.6D+00, r^2= 1.9D+00 + MO Center= -3.7D-16, -1.4D-16, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.549405 5 C px 67 0.469676 5 C px @@ -13398,27 +12753,27 @@ File balance: exchanges= 3 moved= 5 time= 0.0 25 -0.156341 2 O px 39 -0.156341 3 O px 7 -0.044194 1 Na px 59 -0.031882 4 C d 1 49 0.030920 4 C px - - Vector 22 Occ=0.000000D+00 E=-4.084186D-03 Symmetry=a1 - MO Center= -1.7D-16, 7.6D-15, -2.3D+00, r^2= 9.0D+00 + + Vector 22 Occ=0.000000D+00 E=-4.084183D-03 Symmetry=a1 + MO Center= -8.9D-15, -1.5D-14, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.142619 1 Na s 2 -0.199540 1 Na s 66 -0.189225 5 C s 24 -0.130545 2 O s - 38 -0.130545 3 O s 9 -0.111276 1 Na pz - 6 -0.093893 1 Na s 23 0.067448 2 O pz - 37 0.067448 3 O pz 20 -0.059491 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.857453D-02 Symmetry=b1 - MO Center= 2.1D-15, 4.2D-16, -2.0D+00, r^2= 1.4D+01 + 38 -0.130545 3 O s 9 -0.111275 1 Na pz + 6 -0.093892 1 Na s 23 0.067448 2 O pz + 37 0.067448 3 O pz 20 -0.059490 2 O s + + Vector 23 Occ=0.000000D+00 E= 2.857459D-02 Symmetry=b1 + MO Center= 8.2D-15, -1.0D-18, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.022840 1 Na px 49 -0.150035 4 C px - 53 -0.149611 4 C px 3 -0.058882 1 Na px + 11 1.022840 1 Na px 49 -0.150036 4 C px + 53 -0.149612 4 C px 3 -0.058882 1 Na px 67 0.052415 5 C px 7 -0.030276 1 Na px - - Vector 24 Occ=0.000000D+00 E= 2.916806D-02 Symmetry=b2 - MO Center= -1.7D-16, -1.4D-14, -2.1D+00, r^2= 1.5D+01 + + Vector 24 Occ=0.000000D+00 E= 2.916807D-02 Symmetry=b2 + MO Center= -1.0D-30, 1.5D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.086743 1 Na py 24 0.112575 2 O s @@ -13426,59 +12781,59 @@ File balance: exchanges= 3 moved= 5 time= 0.0 50 0.052874 4 C py 26 -0.050268 2 O py 40 -0.050268 3 O py 4 -0.048988 1 Na py 20 0.047988 2 O s 22 -0.047838 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.525660D-02 Symmetry=a1 - MO Center= -1.0D-15, 4.1D-15, -1.7D+00, r^2= 1.6D+01 + + Vector 25 Occ=0.000000D+00 E= 3.525667D-02 Symmetry=a1 + MO Center= 7.2D-16, 1.7D-15, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.224980 1 Na pz 10 0.455225 1 Na s - 6 -0.357016 1 Na s 66 -0.247218 5 C s + 6 -0.357015 1 Na s 66 -0.247219 5 C s 9 -0.231924 1 Na pz 24 -0.177962 2 O s - 38 -0.177962 3 O s 55 -0.113236 4 C pz - 52 -0.098167 4 C s 69 -0.093435 5 C pz - - Vector 26 Occ=0.000000D+00 E= 8.334903D-02 Symmetry=b1 - MO Center= -4.0D-16, 7.9D-16, 5.3D-01, r^2= 2.6D+00 + 38 -0.177962 3 O s 55 -0.113235 4 C pz + 52 -0.098166 4 C s 69 -0.093435 5 C pz + + Vector 26 Occ=0.000000D+00 E= 8.334905D-02 Symmetry=b1 + MO Center= 1.1D-15, 1.2D-15, 5.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.636673 4 C px 49 0.576191 4 C px + 53 0.636672 4 C px 49 0.576191 4 C px 67 -0.358180 5 C px 25 -0.342038 2 O px 39 -0.342038 3 O px 21 -0.298269 2 O px - 35 -0.298269 3 O px 11 0.248089 1 Na px + 35 -0.298269 3 O px 11 0.248090 1 Na px 63 -0.230564 5 C px 7 -0.152997 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.325932D-01 Symmetry=a1 - MO Center= 1.9D-15, 3.9D-15, -3.0D+00, r^2= 9.5D+00 + MO Center= 7.9D-16, 4.2D-17, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.980379 1 Na s 10 -1.705582 1 Na s - 9 -0.424848 1 Na pz 13 0.369839 1 Na pz - 66 0.126835 5 C s 76 -0.089684 6 H s - 78 -0.089684 7 H s 5 0.075977 1 Na pz + 6 1.980378 1 Na s 10 -1.705582 1 Na s + 9 -0.424849 1 Na pz 13 0.369840 1 Na pz + 66 0.126836 5 C s 76 -0.089685 6 H s + 78 -0.089685 7 H s 5 0.075977 1 Na pz 23 0.074650 2 O pz 37 0.074650 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.508219D-01 Symmetry=a1 - MO Center= -2.2D-16, 1.4D-16, 2.4D+00, r^2= 4.6D+00 + MO Center= 2.4D-16, -2.4D-16, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.834263 5 C s 76 -1.413681 6 H s 78 -1.413681 7 H s 69 0.694288 5 C pz - 10 0.372027 1 Na s 13 0.252036 1 Na pz + 10 0.372028 1 Na s 13 0.252036 1 Na pz 65 0.245868 5 C pz 6 -0.221428 1 Na s 62 0.175022 5 C s 61 -0.121381 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.678242D-01 Symmetry=b2 - MO Center= 9.9D-18, -1.4D-15, 9.4D-01, r^2= 9.5D+00 + + Vector 29 Occ=0.000000D+00 E= 1.678241D-01 Symmetry=b2 + MO Center= 2.8D-16, 9.3D-16, 9.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.268013 6 H s 78 -1.268013 7 H s - 68 1.151707 5 C py 8 0.851178 1 Na py + 76 1.268014 6 H s 78 -1.268014 7 H s + 68 1.151708 5 C py 8 0.851177 1 Na py 12 -0.484865 1 Na py 64 0.333138 5 C py 54 -0.152093 4 C py 4 -0.134260 1 Na py 50 0.106767 4 C py 24 0.067758 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.772333D-01 Symmetry=b1 - MO Center= -3.0D-15, 6.7D-16, -2.0D+00, r^2= 7.8D+00 + MO Center= 4.3D-16, -8.2D-16, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.380729 1 Na px 11 -0.861789 1 Na px @@ -13486,66 +12841,66 @@ File balance: exchanges= 3 moved= 5 time= 0.0 39 -0.093338 3 O px 21 -0.090078 2 O px 35 -0.090078 3 O px 53 0.060384 4 C px 63 0.040624 5 C px 49 0.028084 4 C px - + Vector 31 Occ=0.000000D+00 E= 1.995489D-01 Symmetry=b2 - MO Center= -8.1D-17, -2.4D-16, -4.9D-01, r^2= 1.1D+01 + MO Center= 2.9D-30, 2.9D-16, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.166199 1 Na py 76 -1.024377 6 H s - 78 1.024377 7 H s 68 -0.905455 5 C py - 12 -0.698641 1 Na py 64 -0.273513 5 C py + 8 1.166200 1 Na py 76 -1.024375 6 H s + 78 1.024375 7 H s 68 -0.905453 5 C py + 12 -0.698641 1 Na py 64 -0.273512 5 C py 4 -0.176216 1 Na py 54 0.167610 4 C py 24 0.162374 2 O s 38 -0.162374 3 O s - + Vector 32 Occ=0.000000D+00 E= 2.328780D-01 Symmetry=a1 - MO Center= 7.3D-16, -6.6D-15, -1.0D+00, r^2= 8.1D+00 + MO Center= -2.4D-15, -6.0D-15, -1.0D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.490639 1 Na pz 52 1.266023 4 C s - 66 -1.195870 5 C s 6 0.894058 1 Na s - 69 0.890589 5 C pz 55 0.855707 4 C pz - 13 -0.733469 1 Na pz 10 -0.505926 1 Na s - 24 -0.332884 2 O s 38 -0.332884 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.817110D-01 Symmetry=a1 - MO Center= -4.0D-16, -2.2D-17, 9.7D-01, r^2= 5.2D+00 + 9 1.490635 1 Na pz 52 1.266037 4 C s + 66 -1.195877 5 C s 6 0.894057 1 Na s + 69 0.890599 5 C pz 55 0.855713 4 C pz + 13 -0.733468 1 Na pz 10 -0.505925 1 Na s + 24 -0.332885 2 O s 38 -0.332885 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.817107D-01 Symmetry=a1 + MO Center= 2.5D-15, 7.6D-16, 9.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.961132 4 C s 69 1.960476 5 C pz - 66 -1.547419 5 C s 55 1.167217 4 C pz - 9 -0.645469 1 Na pz 6 -0.380217 1 Na s + 52 2.961126 4 C s 69 1.960466 5 C pz + 66 -1.547406 5 C s 55 1.167204 4 C pz + 9 -0.645477 1 Na pz 6 -0.380222 1 Na s 76 -0.377840 6 H s 78 -0.377840 7 H s 27 -0.356015 2 O pz 41 -0.356015 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.720144D-01 Symmetry=a1 - MO Center= -4.6D-17, 6.0D-16, -4.7D-02, r^2= 3.7D+00 + + Vector 34 Occ=0.000000D+00 E= 3.720139D-01 Symmetry=a1 + MO Center= 5.6D-15, -4.1D-14, -4.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.952434 4 C pz 52 -1.412641 4 C s - 66 -1.044326 5 C s 24 1.036740 2 O s - 38 1.036740 3 O s 69 1.013930 5 C pz - 26 0.765423 2 O py 40 -0.765423 3 O py - 51 0.416430 4 C pz 10 0.303257 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.831866D-01 Symmetry=b2 - MO Center= -4.7D-17, -2.5D-15, 6.1D-01, r^2= 4.7D+00 + 55 1.952438 4 C pz 52 -1.412628 4 C s + 66 -1.044333 5 C s 24 1.036738 2 O s + 38 1.036738 3 O s 69 1.013939 5 C pz + 26 0.765422 2 O py 40 -0.765422 3 O py + 51 0.416434 4 C pz 10 0.303259 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.831864D-01 Symmetry=b2 + MO Center= -1.3D-16, 5.3D-14, 6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.588243 4 C py 24 1.555182 2 O s - 38 -1.555182 3 O s 68 -0.995838 5 C py - 76 -0.782898 6 H s 78 0.782898 7 H s - 26 0.495326 2 O py 40 0.495326 3 O py + 38 -1.555182 3 O s 68 -0.995839 5 C py + 76 -0.782900 6 H s 78 0.782900 7 H s + 26 0.495325 2 O py 40 0.495325 3 O py 27 0.465988 2 O pz 41 -0.465988 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.134188D-01 Symmetry=a2 - MO Center= 3.2D-16, 8.3D-16, -2.0D+00, r^2= 2.8D+00 + MO Center= -2.2D-16, 2.6D-15, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.996894 1 Na d -2 21 0.094839 2 O px 35 -0.094839 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.170810D-01 Symmetry=b1 - MO Center= 1.4D-15, 2.6D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= -1.1D-15, 1.9D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.962098 1 Na d 1 53 -0.250063 4 C px @@ -13553,168 +12908,168 @@ File balance: exchanges= 3 moved= 5 time= 0.0 35 0.137957 3 O px 25 0.096999 2 O px 39 0.096999 3 O px 67 0.073653 5 C px 63 -0.034812 5 C px 31 -0.029223 2 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.201715D-01 Symmetry=a1 - MO Center= -7.1D-16, -6.4D-15, -1.6D+00, r^2= 4.1D+00 + + Vector 38 Occ=0.000000D+00 E= 4.201714D-01 Symmetry=a1 + MO Center= 6.2D-15, -1.2D-14, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.922487 1 Na d 2 55 0.738610 4 C pz - 69 0.691873 5 C pz 66 -0.546062 5 C s - 24 0.328882 2 O s 38 0.328882 3 O s - 51 0.254756 4 C pz 26 0.246398 2 O py - 40 -0.246398 3 O py 16 0.242993 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.378441D-01 Symmetry=b2 - MO Center= -1.3D-16, -7.9D-15, -1.5D+00, r^2= 4.3D+00 + 18 0.922488 1 Na d 2 55 0.738602 4 C pz + 69 0.691869 5 C pz 66 -0.546059 5 C s + 24 0.328878 2 O s 38 0.328878 3 O s + 51 0.254754 4 C pz 26 0.246395 2 O py + 40 -0.246395 3 O py 16 0.242993 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.378442D-01 Symmetry=b2 + MO Center= -1.9D-17, -2.1D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.159176 1 Na d -1 54 -1.019952 4 C py + 15 1.159177 1 Na d -1 54 -1.019948 4 C py 8 0.411376 1 Na py 27 -0.406862 2 O pz - 41 0.406862 3 O pz 24 -0.264580 2 O s - 38 0.264580 3 O s 23 -0.245892 2 O pz - 37 0.245892 3 O pz 76 0.230446 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.383392D-01 Symmetry=b1 - MO Center= 8.0D-17, 3.5D-17, 1.9D+00, r^2= 2.5D+00 + 41 0.406862 3 O pz 24 -0.264578 2 O s + 38 0.264578 3 O s 23 -0.245893 2 O pz + 37 0.245893 3 O pz 76 0.230446 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.383393D-01 Symmetry=b1 + MO Center= -7.5D-15, -4.7D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 -1.015710 5 C px 63 0.981103 5 C px - 49 0.361531 4 C px 53 -0.243811 4 C px - 11 0.148634 1 Na px 17 -0.090501 1 Na d 1 + 67 -1.015709 5 C px 63 0.981102 5 C px + 49 0.361531 4 C px 53 -0.243812 4 C px + 11 0.148634 1 Na px 17 -0.090502 1 Na d 1 7 -0.062278 1 Na px 21 0.048843 2 O px 35 0.048843 3 O px 73 0.028204 5 C d 1 - - Vector 41 Occ=0.000000D+00 E= 5.622902D-01 Symmetry=a1 - MO Center= -1.5D-16, 3.3D-14, -1.0D+00, r^2= 4.6D+00 + + Vector 41 Occ=0.000000D+00 E= 5.622910D-01 Symmetry=a1 + MO Center= -6.7D-16, 3.2D-14, -1.0D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.094245 1 Na d 0 9 0.961363 1 Na pz - 69 0.816184 5 C pz 6 0.732293 1 Na s - 55 0.573035 4 C pz 48 -0.407617 4 C s - 18 -0.363543 1 Na d 2 66 -0.299486 5 C s - 52 0.296783 4 C s 27 0.293747 2 O pz - - Vector 42 Occ=0.000000D+00 E= 5.863000D-01 Symmetry=a1 - MO Center= -6.1D-17, 6.0D-15, 1.7D+00, r^2= 2.8D+00 + 16 1.094243 1 Na d 0 9 0.961364 1 Na pz + 69 0.816199 5 C pz 6 0.732296 1 Na s + 55 0.573039 4 C pz 48 -0.407620 4 C s + 18 -0.363542 1 Na d 2 66 -0.299489 5 C s + 52 0.296811 4 C s 27 0.293745 2 O pz + + Vector 42 Occ=0.000000D+00 E= 5.862999D-01 Symmetry=a1 + MO Center= -1.0D-14, 5.9D-15, 1.7D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.448364 5 C pz 52 1.075027 4 C s - 65 -0.821892 5 C pz 51 -0.596788 4 C pz - 55 0.590026 4 C pz 75 -0.303845 6 H s - 77 -0.303845 7 H s 16 -0.220066 1 Na d 0 - 66 -0.189145 5 C s 76 -0.147005 6 H s - - Vector 43 Occ=0.000000D+00 E= 6.423258D-01 Symmetry=b2 - MO Center= -2.5D-16, 2.0D-14, 6.3D-01, r^2= 1.7D+00 + 69 1.448357 5 C pz 52 1.075022 4 C s + 65 -0.821890 5 C pz 51 -0.596789 4 C pz + 55 0.590023 4 C pz 75 -0.303843 6 H s + 77 -0.303843 7 H s 16 -0.220079 1 Na d 0 + 66 -0.189146 5 C s 76 -0.147004 6 H s + + Vector 43 Occ=0.000000D+00 E= 6.423256D-01 Symmetry=b2 + MO Center= -1.4D-16, 2.2D-14, 6.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.188569 4 C py 50 -1.046406 4 C py - 24 0.430614 2 O s 38 -0.430614 3 O s - 68 0.261030 5 C py 22 -0.252093 2 O py - 36 -0.252093 3 O py 76 0.222311 6 H s - 78 -0.222311 7 H s 57 -0.132034 4 C d -1 - + 54 1.188575 4 C py 50 -1.046405 4 C py + 24 0.430618 2 O s 38 -0.430618 3 O s + 68 0.261029 5 C py 22 -0.252093 2 O py + 36 -0.252093 3 O py 76 0.222310 6 H s + 78 -0.222310 7 H s 57 -0.132034 4 C d -1 + Vector 44 Occ=0.000000D+00 E= 6.644931D-01 Symmetry=b1 - MO Center= -3.3D-16, -7.5D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= -2.7D-15, -9.9D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.652673 4 C px 49 -0.916259 4 C px - 67 -0.903612 5 C px 63 0.380247 5 C px + 53 1.652672 4 C px 49 -0.916259 4 C px + 67 -0.903612 5 C px 63 0.380248 5 C px 17 0.373266 1 Na d 1 25 -0.205242 2 O px 39 -0.205242 3 O px 7 -0.169857 1 Na px 28 -0.050406 2 O d -2 42 0.050406 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.866337D-01 Symmetry=a1 - MO Center= 7.5D-17, -2.4D-14, 1.3D+00, r^2= 3.2D+00 + MO Center= 1.6D-14, -2.7D-14, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.321113 4 C s 66 0.979970 5 C s - 48 -0.957730 4 C s 62 -0.922856 5 C s - 75 -0.425125 6 H s 77 -0.425125 7 H s - 65 0.316909 5 C pz 10 -0.273446 1 Na s - 16 -0.261600 1 Na d 0 13 -0.252725 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.310692D-01 Symmetry=b2 - MO Center= 5.7D-17, 1.8D-14, 2.0D+00, r^2= 3.1D+00 + 52 1.321118 4 C s 66 0.979969 5 C s + 48 -0.957730 4 C s 62 -0.922857 5 C s + 75 -0.425124 6 H s 77 -0.425124 7 H s + 65 0.316908 5 C pz 10 -0.273446 1 Na s + 16 -0.261602 1 Na d 0 13 -0.252724 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.310693D-01 Symmetry=b2 + MO Center= 1.4D-18, 4.0D-15, 2.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.605587 5 C py 54 -2.569818 4 C py - 76 1.980965 6 H s 78 -1.980965 7 H s - 64 -1.151059 5 C py 24 -1.136437 2 O s - 38 1.136437 3 O s 27 -0.404648 2 O pz - 41 0.404648 3 O pz 26 -0.336057 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.951450D-01 Symmetry=a1 - MO Center= 7.6D-17, 1.1D-13, 5.9D-01, r^2= 4.3D+00 + 68 3.605588 5 C py 54 -2.569819 4 C py + 76 1.980964 6 H s 78 -1.980964 7 H s + 64 -1.151059 5 C py 24 -1.136438 2 O s + 38 1.136438 3 O s 27 -0.404649 2 O pz + 41 0.404649 3 O pz 26 -0.336058 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.951448D-01 Symmetry=a1 + MO Center= -6.0D-16, 9.8D-14, 5.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.609302 4 C s 55 -2.132124 4 C pz - 48 -1.187174 4 C s 9 -1.181178 1 Na pz - 24 -1.108633 2 O s 38 -1.108633 3 O s - 6 -0.958373 1 Na s 16 -0.775199 1 Na d 0 - 66 0.756855 5 C s 76 -0.622399 6 H s - + 52 3.609311 4 C s 55 -2.132134 4 C pz + 48 -1.187174 4 C s 9 -1.181182 1 Na pz + 24 -1.108637 2 O s 38 -1.108637 3 O s + 6 -0.958377 1 Na s 16 -0.775202 1 Na d 0 + 66 0.756848 5 C s 76 -0.622394 6 H s + Vector 48 Occ=0.000000D+00 E= 9.359855D-01 Symmetry=a1 - MO Center= 1.6D-17, -3.4D-14, 1.5D+00, r^2= 4.7D+00 + MO Center= -2.4D-15, -6.4D-13, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.062599 4 C pz 69 1.408420 5 C pz - 76 -1.142197 6 H s 78 -1.142197 7 H s - 62 -1.133991 5 C s 9 0.952580 1 Na pz - 6 0.825675 1 Na s 16 0.658052 1 Na d 0 - 24 0.651718 2 O s 38 0.651718 3 O s - + 55 3.062593 4 C pz 69 1.408421 5 C pz + 76 -1.142200 6 H s 78 -1.142200 7 H s + 62 -1.133991 5 C s 9 0.952575 1 Na pz + 6 0.825671 1 Na s 16 0.658049 1 Na d 0 + 24 0.651716 2 O s 38 0.651716 3 O s + Vector 49 Occ=0.000000D+00 E= 9.390796D-01 Symmetry=b2 - MO Center= 1.2D-15, -2.3D-13, 7.4D-01, r^2= 5.0D+00 + MO Center= 1.7D-15, 3.0D-13, 7.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.792194 4 C py 26 0.913735 2 O py - 40 0.913735 3 O py 24 0.813799 2 O s - 38 -0.813799 3 O s 68 -0.698994 5 C py - 75 -0.542262 6 H s 77 0.542262 7 H s + 54 1.792190 4 C py 26 0.913736 2 O py + 40 0.913736 3 O py 24 0.813798 2 O s + 38 -0.813798 3 O s 68 -0.698989 5 C py + 75 -0.542261 6 H s 77 0.542261 7 H s 27 0.500862 2 O pz 41 -0.500862 3 O pz - - Vector 50 Occ=0.000000D+00 E= 9.567370D-01 Symmetry=a1 - MO Center= 8.2D-17, 1.8D-13, 6.3D-02, r^2= 4.3D+00 + + Vector 50 Occ=0.000000D+00 E= 9.567369D-01 Symmetry=a1 + MO Center= -1.2D-16, 2.8D-13, 6.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.465408 4 C s 66 -2.138862 5 C s + 52 2.465402 4 C s 66 -2.138857 5 C s 26 -1.040876 2 O py 40 1.040876 3 O py - 55 0.745083 4 C pz 62 0.650350 5 C s - 69 0.597777 5 C pz 22 0.576775 2 O py + 55 0.745086 4 C pz 62 0.650346 5 C s + 69 0.597775 5 C pz 22 0.576775 2 O py 36 -0.576775 3 O py 24 -0.443991 2 O s - - Vector 51 Occ=0.000000D+00 E= 9.837025D-01 Symmetry=a2 - MO Center= -1.4D-15, -1.3D-14, -1.4D-02, r^2= 2.7D+00 + + Vector 51 Occ=0.000000D+00 E= 9.837028D-01 Symmetry=a2 + MO Center= -1.7D-15, -3.4D-16, -1.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.803664 2 O px 39 -0.803664 3 O px 21 -0.676788 2 O px 35 0.676788 3 O px 14 0.216118 1 Na d -2 70 -0.051221 5 C d -2 28 -0.031574 2 O d -2 42 -0.031574 3 O d -2 - - Vector 52 Occ=0.000000D+00 E= 1.080936D+00 Symmetry=b2 - MO Center= 1.9D-16, -1.9D-14, 8.9D-01, r^2= 3.7D+00 + + Vector 52 Occ=0.000000D+00 E= 1.080935D+00 Symmetry=b2 + MO Center= -1.7D-16, 2.9D-14, 8.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.345281 4 C py 68 -1.709651 5 C py - 24 0.898754 2 O s 38 -0.898754 3 O s - 75 -0.608870 6 H s 77 0.608870 7 H s + 54 2.345281 4 C py 68 -1.709652 5 C py + 24 0.898753 2 O s 38 -0.898753 3 O s + 75 -0.608871 6 H s 77 0.608871 7 H s 26 -0.477959 2 O py 40 -0.477959 3 O py - 22 0.408508 2 O py 36 0.408508 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.093075D+00 Symmetry=a1 - MO Center= -1.3D-16, -2.0D-14, 1.2D+00, r^2= 3.9D+00 + 22 0.408507 2 O py 36 0.408507 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.093074D+00 Symmetry=a1 + MO Center= 4.2D-17, -6.2D-14, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.487847 5 C s 55 -4.919748 4 C pz - 52 -3.278252 4 C s 69 -1.963152 5 C pz - 62 -1.465135 5 C s 48 1.050815 4 C s + 66 6.487849 5 C s 55 -4.919747 4 C pz + 52 -3.278251 4 C s 69 -1.963152 5 C pz + 62 -1.465137 5 C s 48 1.050815 4 C s 9 -0.853154 1 Na pz 6 -0.785181 1 Na s 26 -0.703836 2 O py 40 0.703836 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.109623D+00 Symmetry=b1 - MO Center= 4.6D-17, 1.4D-14, -2.5D-02, r^2= 3.1D+00 + MO Center= -5.7D-15, 1.1D-15, -2.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.059818 2 O px 39 1.059818 3 O px @@ -13722,49 +13077,49 @@ File balance: exchanges= 3 moved= 5 time= 0.0 35 -0.662200 3 O px 17 0.263071 1 Na d 1 7 -0.200332 1 Na px 67 0.146454 5 C px 49 0.111430 4 C px 73 -0.064662 5 C d 1 - + Vector 55 Occ=0.000000D+00 E= 1.178511D+00 Symmetry=a1 - MO Center= 1.7D-17, -2.2D-14, 1.8D-01, r^2= 3.5D+00 + MO Center= 6.7D-16, -3.4D-15, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.849476 4 C s 27 -1.250617 2 O pz - 41 -1.250617 3 O pz 6 -0.890527 1 Na s - 9 -0.851617 1 Na pz 24 -0.697180 2 O s + 52 1.849472 4 C s 27 -1.250617 2 O pz + 41 -1.250617 3 O pz 6 -0.890526 1 Na s + 9 -0.851615 1 Na pz 24 -0.697180 2 O s 38 -0.697180 3 O s 23 0.603769 2 O pz - 37 0.603769 3 O pz 55 -0.523074 4 C pz - + 37 0.603769 3 O pz 55 -0.523070 4 C pz + Vector 56 Occ=0.000000D+00 E= 1.326625D+00 Symmetry=b2 - MO Center= -7.7D-17, 1.8D-14, -1.2D-01, r^2= 3.8D+00 + MO Center= -4.7D-17, -4.1D-15, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.421358 2 O pz 41 -1.421358 3 O pz - 54 1.172368 4 C py 8 -0.705225 1 Na py + 27 1.421359 2 O pz 41 -1.421359 3 O pz + 54 1.172371 4 C py 8 -0.705225 1 Na py 15 -0.672794 1 Na d -1 23 -0.650827 2 O pz - 37 0.650827 3 O pz 68 0.583525 5 C py - 24 0.438752 2 O s 38 -0.438752 3 O s - + 37 0.650827 3 O pz 68 0.583523 5 C py + 24 0.438754 2 O s 38 -0.438754 3 O s + Vector 57 Occ=0.000000D+00 E= 1.374663D+00 Symmetry=b1 - MO Center= 2.7D-17, 7.0D-14, 9.8D-01, r^2= 1.6D+00 + MO Center= 3.4D-17, 7.1D-14, 9.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.604999 4 C d 1 73 -0.536464 5 C d 1 + 59 0.605000 4 C d 1 73 -0.536464 5 C d 1 53 0.291376 4 C px 28 0.226541 2 O d -2 42 -0.226541 3 O d -2 25 -0.125655 2 O px 39 -0.125655 3 O px 17 0.119539 1 Na d 1 63 0.116845 5 C px 49 -0.098641 4 C px - + Vector 58 Occ=0.000000D+00 E= 1.441435D+00 Symmetry=a2 - MO Center= 8.1D-17, -1.1D-14, 4.2D-01, r^2= 1.6D+00 + MO Center= -6.6D-17, -1.1D-14, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.594940 4 C d -2 28 -0.284307 2 O d -2 42 -0.284307 3 O d -2 70 0.282638 5 C d -2 31 0.256574 2 O d 1 45 -0.256574 3 O d 1 25 0.141052 2 O px 39 -0.141052 3 O px - 14 0.085462 1 Na d -2 21 0.048258 2 O px - + 14 0.085462 1 Na d -2 21 0.048259 2 O px + Vector 59 Occ=0.000000D+00 E= 1.652900D+00 Symmetry=a2 - MO Center= 6.9D-17, 6.1D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 3.8D-16, 6.6D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.952812 5 C d -2 28 0.141858 2 O d -2 @@ -13772,39 +13127,39 @@ File balance: exchanges= 3 moved= 5 time= 0.0 31 -0.103797 2 O d 1 45 0.103797 3 O d 1 21 -0.058454 2 O px 35 0.058454 3 O px 25 0.039449 2 O px 39 -0.039449 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.728794D+00 Symmetry=a1 - MO Center= 1.3D-16, -3.1D-14, -1.4D-01, r^2= 2.9D+00 + + Vector 60 Occ=0.000000D+00 E= 1.728793D+00 Symmetry=a1 + MO Center= 1.3D-16, -2.5D-14, -1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.402416 2 O s 38 2.402416 3 O s - 55 1.610457 4 C pz 20 -1.087154 2 O s - 34 -1.087154 3 O s 26 0.885784 2 O py - 40 -0.885784 3 O py 9 -0.876543 1 Na pz - 6 -0.827282 1 Na s 52 -0.777267 4 C s - + 24 2.402419 2 O s 38 2.402419 3 O s + 55 1.610452 4 C pz 20 -1.087156 2 O s + 34 -1.087156 3 O s 26 0.885785 2 O py + 40 -0.885785 3 O py 9 -0.876545 1 Na pz + 6 -0.827284 1 Na s 52 -0.777275 4 C s + Vector 61 Occ=0.000000D+00 E= 1.771052D+00 Symmetry=a1 - MO Center= 1.5D-17, 8.9D-14, 6.2D-01, r^2= 2.0D+00 + MO Center= -4.9D-17, 7.3D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.628765 4 C s 66 -1.158766 5 C s - 24 -1.062470 2 O s 38 -1.062470 3 O s - 55 0.782447 4 C pz 48 -0.598355 4 C s - 20 0.521999 2 O s 34 0.521999 3 O s - 27 -0.416499 2 O pz 41 -0.416499 3 O pz - + 52 2.628759 4 C s 66 -1.158771 5 C s + 24 -1.062457 2 O s 38 -1.062457 3 O s + 55 0.782457 4 C pz 48 -0.598356 4 C s + 20 0.521994 2 O s 34 0.521994 3 O s + 27 -0.416500 2 O pz 41 -0.416500 3 O pz + Vector 62 Occ=0.000000D+00 E= 1.833655D+00 Symmetry=b2 - MO Center= -2.2D-18, 2.1D-13, 1.5D-01, r^2= 2.0D+00 + MO Center= 3.7D-17, 2.0D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.558303 2 O d 0 44 -0.558303 3 O d 0 - 57 -0.478377 4 C d -1 68 0.476989 5 C py - 24 0.372059 2 O s 38 -0.372059 3 O s - 22 0.274581 2 O py 36 0.274581 3 O py - 15 0.265966 1 Na d -1 8 0.231184 1 Na py - + 30 0.558302 2 O d 0 44 -0.558302 3 O d 0 + 57 -0.478378 4 C d -1 68 0.476997 5 C py + 24 0.372044 2 O s 38 -0.372044 3 O s + 22 0.274582 2 O py 36 0.274582 3 O py + 15 0.265965 1 Na d -1 8 0.231183 1 Na py + Vector 63 Occ=0.000000D+00 E= 1.857130D+00 Symmetry=a2 - MO Center= 8.9D-16, 1.8D-11, -4.1D-02, r^2= 1.9D+00 + MO Center= 9.0D-16, 1.8D-11, -4.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.546310 2 O d 1 45 -0.546310 3 O d 1 @@ -13812,9 +13167,9 @@ File balance: exchanges= 3 moved= 5 time= 0.0 14 0.113731 1 Na d -2 25 0.080163 2 O px 39 -0.080163 3 O px 21 -0.052790 2 O px 35 0.052790 3 O px - - Vector 64 Occ=0.000000D+00 E= 1.859420D+00 Symmetry=b1 - MO Center= -2.4D-17, -1.8D-11, 2.9D-01, r^2= 2.4D+00 + + Vector 64 Occ=0.000000D+00 E= 1.859421D+00 Symmetry=b1 + MO Center= -4.3D-17, -1.8D-11, 2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.595362 2 O d 1 45 0.595362 3 O d 1 @@ -13822,49 +13177,49 @@ File balance: exchanges= 3 moved= 5 time= 0.0 42 -0.239122 3 O d -2 17 0.191745 1 Na d 1 67 0.144180 5 C px 59 0.142512 4 C d 1 53 -0.129104 4 C px 7 -0.126287 1 Na px - - Vector 65 Occ=0.000000D+00 E= 1.897464D+00 Symmetry=b2 - MO Center= -7.6D-16, 4.6D-14, 8.3D-02, r^2= 2.5D+00 + + Vector 65 Occ=0.000000D+00 E= 1.897463D+00 Symmetry=b2 + MO Center= -7.6D-16, 6.6D-14, 8.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.384003 4 C py 24 3.187761 2 O s - 38 -3.187761 3 O s 68 -1.547170 5 C py + 54 3.384002 4 C py 24 3.187762 2 O s + 38 -3.187762 3 O s 68 -1.547168 5 C py 20 -1.135650 2 O s 34 1.135650 3 O s - 26 0.745159 2 O py 40 0.745159 3 O py - 76 -0.532102 6 H s 78 0.532102 7 H s - + 26 0.745158 2 O py 40 0.745158 3 O py + 76 -0.532101 6 H s 78 0.532101 7 H s + Vector 66 Occ=0.000000D+00 E= 1.946465D+00 Symmetry=a1 - MO Center= 1.5D-16, -6.4D-14, 4.6D-01, r^2= 2.5D+00 + MO Center= 1.4D-16, -8.3D-14, 4.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.344107 4 C pz 52 -1.816343 4 C s - 66 -1.083016 5 C s 24 1.064356 2 O s - 38 1.064356 3 O s 9 0.771943 1 Na pz - 6 0.714485 1 Na s 26 0.529227 2 O py - 40 -0.529227 3 O py 60 0.499621 4 C d 2 - + 55 2.344110 4 C pz 52 -1.816346 4 C s + 66 -1.083017 5 C s 24 1.064360 2 O s + 38 1.064360 3 O s 9 0.771942 1 Na pz + 6 0.714484 1 Na s 26 0.529228 2 O py + 40 -0.529228 3 O py 60 0.499621 4 C d 2 + Vector 67 Occ=0.000000D+00 E= 1.996772D+00 Symmetry=b2 - MO Center= 2.5D-17, 1.8D-14, 3.4D-01, r^2= 2.3D+00 + MO Center= -1.9D-17, 3.8D-14, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.322979 4 C py 24 1.468567 2 O s - 38 -1.468567 3 O s 68 -0.930495 5 C py + 54 2.322981 4 C py 24 1.468569 2 O s + 38 -1.468569 3 O s 68 -0.930496 5 C py 27 0.614316 2 O pz 41 -0.614316 3 O pz - 32 0.461384 2 O d 2 46 -0.461384 3 O d 2 - 71 0.422153 5 C d -1 57 -0.411752 4 C d -1 - + 32 0.461383 2 O d 2 46 -0.461383 3 O d 2 + 71 0.422155 5 C d -1 57 -0.411753 4 C d -1 + Vector 68 Occ=0.000000D+00 E= 2.038193D+00 Symmetry=a1 - MO Center= 9.9D-17, -2.1D-13, 1.2D+00, r^2= 2.4D+00 + MO Center= 8.6D-17, -2.2D-13, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.514818 5 C s 55 -0.767583 4 C pz - 74 -0.738460 5 C d 2 24 -0.518784 2 O s - 38 -0.518784 3 O s 62 -0.453074 5 C s - 69 -0.444760 5 C pz 75 -0.417190 6 H s - 77 -0.417190 7 H s 30 -0.331134 2 O d 0 - + 66 1.514817 5 C s 55 -0.767581 4 C pz + 74 -0.738461 5 C d 2 24 -0.518783 2 O s + 38 -0.518783 3 O s 62 -0.453075 5 C s + 69 -0.444760 5 C pz 75 -0.417191 6 H s + 77 -0.417191 7 H s 30 -0.331135 2 O d 0 + Vector 69 Occ=0.000000D+00 E= 2.072915D+00 Symmetry=b1 - MO Center= 1.6D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 + MO Center= 3.8D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.673817 5 C d 1 53 -0.593849 4 C px @@ -13872,294 +13227,294 @@ File balance: exchanges= 3 moved= 5 time= 0.0 28 0.395505 2 O d -2 42 -0.395505 3 O d -2 25 0.315481 2 O px 39 0.315481 3 O px 67 0.273378 5 C px 49 -0.240581 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.117020D+00 Symmetry=b2 - MO Center= -3.8D-17, 1.1D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -3.8D-17, 2.2D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.129117 4 C py 24 1.584841 2 O s - 38 -1.584841 3 O s 68 -1.345509 5 C py - 71 -0.757901 5 C d -1 75 -0.642212 6 H s - 77 0.642212 7 H s 20 -0.506923 2 O s - 34 0.506923 3 O s 27 0.480174 2 O pz - + 54 2.129119 4 C py 24 1.584841 2 O s + 38 -1.584841 3 O s 68 -1.345510 5 C py + 71 -0.757900 5 C d -1 75 -0.642211 6 H s + 77 0.642211 7 H s 20 -0.506922 2 O s + 34 0.506922 3 O s 27 0.480175 2 O pz + Vector 71 Occ=0.000000D+00 E= 2.190280D+00 Symmetry=a1 - MO Center= 6.0D-17, -4.7D-14, 1.3D+00, r^2= 2.0D+00 + MO Center= 6.8D-17, -5.4D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.274558 4 C pz 69 0.771778 5 C pz - 66 -0.727418 5 C s 72 -0.584421 5 C d 0 - 74 -0.580719 5 C d 2 24 0.556950 2 O s - 38 0.556950 3 O s 60 0.508636 4 C d 2 - 48 0.358633 4 C s 51 0.342476 4 C pz - - Vector 72 Occ=0.000000D+00 E= 2.456626D+00 Symmetry=a1 - MO Center= 3.2D-16, -2.5D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.274559 4 C pz 69 0.771779 5 C pz + 66 -0.727420 5 C s 72 -0.584421 5 C d 0 + 74 -0.580718 5 C d 2 24 0.556952 2 O s + 38 0.556952 3 O s 60 0.508636 4 C d 2 + 48 0.358632 4 C s 51 0.342477 4 C pz + + Vector 72 Occ=0.000000D+00 E= 2.456625D+00 Symmetry=a1 + MO Center= 3.1D-16, -1.8D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.053923 5 C s 52 -2.525591 4 C s - 55 -2.239819 4 C pz 69 -1.464725 5 C pz + 66 3.053924 5 C s 52 -2.525595 4 C s + 55 -2.239818 4 C pz 69 -1.464726 5 C pz 72 0.852232 5 C d 0 60 0.629242 4 C d 2 - 58 -0.524424 4 C d 0 48 0.438313 4 C s - 51 -0.393097 4 C pz 65 -0.358838 5 C pz - + 58 -0.524424 4 C d 0 48 0.438312 4 C s + 51 -0.393096 4 C pz 65 -0.358838 5 C pz + Vector 73 Occ=0.000000D+00 E= 2.497940D+00 Symmetry=b1 - MO Center= -2.3D-16, -3.6D-14, 4.8D-01, r^2= 1.7D+00 + MO Center= -1.8D-16, -3.5D-14, 4.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.894063 4 C d 1 28 -0.594339 2 O d -2 + 59 0.894062 4 C d 1 28 -0.594339 2 O d -2 42 0.594339 3 O d -2 73 0.427555 5 C d 1 25 -0.292240 2 O px 39 -0.292240 3 O px 53 0.225306 4 C px 49 0.190989 4 C px 17 -0.069778 1 Na d 1 7 0.060465 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.665840D+00 Symmetry=a2 - MO Center= 7.8D-17, -2.0D-15, 3.2D-01, r^2= 1.6D+00 + MO Center= 5.3D-17, -3.6D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.037070 4 C d -2 28 0.547419 2 O d -2 42 0.547419 3 O d -2 31 -0.422772 2 O d 1 45 0.422772 3 O d 1 25 0.252099 2 O px 39 -0.252099 3 O px 70 -0.108734 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.812020D+00 Symmetry=b2 - MO Center= -2.7D-17, 1.4D-13, 5.3D-01, r^2= 2.1D+00 + MO Center= -1.6D-17, 1.4D-13, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.314114 2 O s 38 -2.314114 3 O s - 54 2.139013 4 C py 27 0.920860 2 O pz - 41 -0.920860 3 O pz 50 0.877537 4 C py - 20 -0.841050 2 O s 34 0.841050 3 O s - 26 0.828054 2 O py 40 0.828054 3 O py - + 24 2.314105 2 O s 38 -2.314105 3 O s + 54 2.139006 4 C py 27 0.920858 2 O pz + 41 -0.920858 3 O pz 50 0.877533 4 C py + 20 -0.841048 2 O s 34 0.841048 3 O s + 26 0.828050 2 O py 40 0.828050 3 O py + Vector 76 Occ=0.000000D+00 E= 2.940837D+00 Symmetry=a1 - MO Center= -3.9D-18, -4.5D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= -6.4D-19, -5.4D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.610128 4 C s 24 2.499883 2 O s - 38 2.499883 3 O s 55 1.726246 4 C pz - 26 1.441676 2 O py 40 -1.441676 3 O py - 48 -1.380034 4 C s 32 -0.720180 2 O d 2 - 46 -0.720180 3 O d 2 20 -0.714204 2 O s - + 52 -2.610126 4 C s 24 2.499881 2 O s + 38 2.499881 3 O s 55 1.726246 4 C pz + 26 1.441675 2 O py 40 -1.441675 3 O py + 48 -1.380033 4 C s 32 -0.720179 2 O d 2 + 46 -0.720179 3 O d 2 20 -0.714204 2 O s + Vector 77 Occ=0.000000D+00 E= 3.006641D+00 Symmetry=b2 - MO Center= 5.8D-17, 2.5D-13, 5.0D-01, r^2= 2.1D+00 + MO Center= 7.9D-17, 3.4D-13, 5.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.861846 2 O s 38 -1.861846 3 O s - 54 1.499407 4 C py 57 -1.168719 4 C d -1 - 50 1.116184 4 C py 26 0.906961 2 O py - 40 0.906961 3 O py 32 -0.610313 2 O d 2 - 46 0.610313 3 O d 2 68 -0.575206 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.115805D+00 Symmetry=a1 - MO Center= -3.0D-17, 4.1D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.861854 2 O s 38 -1.861854 3 O s + 54 1.499415 4 C py 57 -1.168717 4 C d -1 + 50 1.116187 4 C py 26 0.906964 2 O py + 40 0.906964 3 O py 32 -0.610314 2 O d 2 + 46 0.610314 3 O d 2 68 -0.575208 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.115804D+00 Symmetry=a1 + MO Center= -3.0D-17, 2.2D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.056909 4 C s 58 -1.003950 4 C d 0 - 60 -0.912115 4 C d 2 24 -0.764243 2 O s - 38 -0.764243 3 O s 29 -0.740761 2 O d -1 - 43 0.740761 3 O d -1 27 -0.623687 2 O pz - 41 -0.623687 3 O pz 48 0.590570 4 C s - - + 52 1.056913 4 C s 58 -1.003949 4 C d 0 + 60 -0.912115 4 C d 2 24 -0.764247 2 O s + 38 -0.764247 3 O s 29 -0.740762 2 O d -1 + 43 0.740762 3 O d -1 27 -0.623687 2 O pz + 41 -0.623687 3 O pz 48 0.590572 4 C s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844452D+01 Symmetry=a1 - MO Center= -1.4D-23, 9.5D-22, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, -3.5D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909195D+01 Symmetry=b2 - MO Center= -2.2D-17, 7.4D-11, -4.5D-03, r^2= 1.3D+00 + MO Center= -1.9D-17, -1.0D-10, -4.5D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909188D+01 Symmetry=a1 - MO Center= -8.3D-21, -7.4D-11, -4.5D-03, r^2= 1.3D+00 + MO Center= 1.4D-28, 1.0D-10, -4.5D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027654D+01 Symmetry=a1 - MO Center= 1.8D-20, -2.6D-17, 6.0D-01, r^2= 2.8D-02 + MO Center= 4.6D-20, 3.1D-18, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995121 4 C s 48 0.036734 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018159D+01 Symmetry=a1 - MO Center= 9.1D-21, -3.8D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 5.7D-21, 5.5D-19, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995203 5 C s 62 0.033901 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.182028D+00 Symmetry=a1 - MO Center= 4.2D-18, 2.4D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= 6.6D-18, -2.4D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026775 1 Na s 1 -0.246126 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.114764D+00 Symmetry=a1 - MO Center= 5.1D-14, -1.1D-15, -2.0D+00, r^2= 3.3D-01 + MO Center= -1.0D-15, 8.1D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.984230 1 Na pz 24 0.039961 2 O s - 38 0.039961 3 O s 20 0.034911 2 O s + 5 0.984230 1 Na pz 24 0.039960 2 O s + 38 0.039960 3 O s 20 0.034911 2 O s 34 0.034911 3 O s 48 0.028303 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.114752D+00 Symmetry=b1 - MO Center= -5.1D-14, -1.2D-17, -2.0D+00, r^2= 2.4D-01 + MO Center= 1.0D-15, -4.3D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996047 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.113830D+00 Symmetry=b2 - MO Center= 3.4D-17, 1.1D-15, -2.0D+00, r^2= 2.4D-01 + MO Center= -6.0D-17, -6.1D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995047 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.020543D+00 Symmetry=a1 - MO Center= 1.4D-17, 1.3D-14, 1.5D-01, r^2= 1.2D+00 + MO Center= -5.8D-18, 1.6D-14, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.278590 2 O s 34 0.278590 3 O s 24 0.272646 2 O s 38 0.272646 3 O s 48 0.259117 4 C s 5 -0.150252 1 Na pz 47 -0.134520 4 C s 19 -0.129197 2 O s - 33 -0.129197 3 O s 22 0.099448 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.283378D-01 Symmetry=b2 - MO Center= 4.8D-17, -1.4D-14, 1.5D-01, r^2= 1.4D+00 + 33 -0.129197 3 O s 22 0.099449 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.283380D-01 Symmetry=b2 + MO Center= 2.5D-16, -1.7D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.335725 2 O s 38 -0.335725 3 O s 20 0.329887 2 O s 34 -0.329887 3 O s 50 -0.258689 4 C py 19 -0.151435 2 O s - 33 0.151435 3 O s 22 0.076556 2 O py - 36 0.076556 3 O py 23 0.051747 2 O pz - - Vector 12 Occ=1.000000D+00 E=-6.836980D-01 Symmetry=a1 - MO Center= 1.2D-16, 6.4D-16, 1.7D+00, r^2= 1.4D+00 + 33 0.151435 3 O s 22 0.076557 2 O py + 36 0.076557 3 O py 23 0.051748 2 O pz + + Vector 12 Occ=1.000000D+00 E=-6.836982D-01 Symmetry=a1 + MO Center= 1.7D-16, 6.7D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.356274 5 C s 66 0.309451 5 C s - 51 0.229651 4 C pz 61 -0.182403 5 C s - 48 0.141393 4 C s 75 0.126104 6 H s - 77 0.126104 7 H s 24 -0.119426 2 O s + 51 0.229652 4 C pz 61 -0.182403 5 C s + 48 0.141393 4 C s 75 0.126103 6 H s + 77 0.126103 7 H s 24 -0.119426 2 O s 38 -0.119426 3 O s 52 0.105720 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.038795D-01 Symmetry=a1 - MO Center= -3.7D-17, -1.3D-15, 1.2D+00, r^2= 2.8D+00 + MO Center= -1.6D-16, 2.4D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.295038 5 C pz 48 0.269660 4 C s - 52 0.227081 4 C s 24 -0.223037 2 O s + 52 0.227080 4 C s 24 -0.223037 2 O s 38 -0.223037 3 O s 75 -0.144224 6 H s 77 -0.144224 7 H s 20 -0.143243 2 O s 34 -0.143243 3 O s 22 0.141211 2 O py - - Vector 14 Occ=1.000000D+00 E=-4.378342D-01 Symmetry=b2 - MO Center= 4.1D-16, -3.5D-14, 1.3D+00, r^2= 2.8D+00 + + Vector 14 Occ=1.000000D+00 E=-4.378341D-01 Symmetry=b2 + MO Center= -1.3D-15, -2.9D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.349894 5 C py 50 0.230942 4 C py + 64 0.349894 5 C py 50 0.230943 4 C py 75 -0.180528 6 H s 77 0.180528 7 H s 23 -0.176036 2 O pz 37 0.176036 3 O pz 24 0.174849 2 O s 38 -0.174849 3 O s - 68 0.148693 5 C py 22 -0.133884 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.313159D-01 Symmetry=a1 - MO Center= -1.1D-15, 3.2D-14, 5.7D-01, r^2= 2.4D+00 + 68 0.148693 5 C py 22 -0.133885 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.313160D-01 Symmetry=a1 + MO Center= -7.2D-16, 3.3D-14, 5.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.348361 4 C pz 22 -0.299490 2 O py - 36 0.299490 3 O py 65 -0.234658 5 C pz + 51 0.348361 4 C pz 22 -0.299491 2 O py + 36 0.299491 3 O py 65 -0.234658 5 C pz 24 0.201589 2 O s 38 0.201589 3 O s 26 -0.175345 2 O py 40 0.175345 3 O py 69 -0.127089 5 C pz 20 0.109645 2 O s - - Vector 16 Occ=1.000000D+00 E=-3.916458D-01 Symmetry=b1 - MO Center= 1.1D-15, 8.4D-15, 3.1D-01, r^2= 1.6D+00 + + Vector 16 Occ=1.000000D+00 E=-3.916457D-01 Symmetry=b1 + MO Center= 3.9D-16, -5.6D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.382984 4 C px 21 0.309932 2 O px - 35 0.309932 3 O px 53 0.207151 4 C px + 49 0.382984 4 C px 21 0.309931 2 O px + 35 0.309931 3 O px 53 0.207151 4 C px 25 0.194257 2 O px 39 0.194257 3 O px 63 0.090481 5 C px 67 0.050442 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.837140D-01 Symmetry=b2 - MO Center= -4.4D-16, 5.8D-15, 9.4D-01, r^2= 3.2D+00 + + Vector 17 Occ=1.000000D+00 E=-3.837142D-01 Symmetry=b2 + MO Center= 5.2D-16, -4.3D-15, 9.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.286133 4 C py 64 -0.279919 5 C py + 50 0.286132 4 C py 64 -0.279920 5 C py 22 -0.246849 2 O py 36 -0.246849 3 O py 23 -0.182499 2 O pz 37 0.182499 3 O pz 75 0.171618 6 H s 76 0.172043 6 H s 77 -0.171618 7 H s 78 -0.172043 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.599544D-01 Symmetry=a1 - MO Center= -3.2D-16, 2.1D-14, 2.1D-01, r^2= 2.3D+00 + + Vector 18 Occ=1.000000D+00 E=-2.599543D-01 Symmetry=a1 + MO Center= -1.8D-16, 2.6D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403491 2 O pz 37 0.403491 3 O pz 27 0.281587 2 O pz 41 0.281587 3 O pz - 65 0.234216 5 C pz 66 -0.221060 5 C s - 6 -0.187787 1 Na s 51 -0.145335 4 C pz - 9 -0.102732 1 Na pz 69 0.100103 5 C pz - - Vector 19 Occ=1.000000D+00 E=-2.466298D-01 Symmetry=a2 - MO Center= 7.2D-17, -7.5D-15, 7.5D-03, r^2= 1.8D+00 + 65 0.234216 5 C pz 66 -0.221059 5 C s + 6 -0.187787 1 Na s 51 -0.145334 4 C pz + 9 -0.102731 1 Na pz 69 0.100102 5 C pz + + Vector 19 Occ=1.000000D+00 E=-2.466296D-01 Symmetry=a2 + MO Center= -2.0D-15, 8.4D-15, 7.5D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.451715 2 O px 35 -0.451715 3 O px + 21 0.451714 2 O px 35 -0.451714 3 O px 25 0.361830 2 O px 39 -0.361830 3 O px 56 -0.042328 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.392004D-01 Symmetry=b2 - MO Center= -3.2D-16, -2.4D-14, 9.3D-02, r^2= 2.1D+00 + + Vector 20 Occ=1.000000D+00 E=-2.392003D-01 Symmetry=b2 + MO Center= 2.3D-15, -2.9D-14, 9.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335042 2 O pz 37 0.335042 3 O pz 22 0.320988 2 O py 36 0.320988 3 O py 26 0.259674 2 O py 40 0.259674 3 O py 27 -0.228107 2 O pz 41 0.228107 3 O pz - 54 0.148603 4 C py 8 -0.072851 1 Na py - - Vector 21 Occ=0.000000D+00 E=-9.013354D-02 Symmetry=b1 - MO Center= -1.6D-16, -2.3D-15, 1.5D+00, r^2= 2.1D+00 + 54 0.148603 4 C py 8 -0.072852 1 Na py + + Vector 21 Occ=0.000000D+00 E=-9.013355D-02 Symmetry=b1 + MO Center= -1.8D-16, -3.9D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.490307 5 C px 63 0.451982 5 C px 21 -0.215907 2 O px 35 -0.215907 3 O px 25 -0.184936 2 O px 39 -0.184936 3 O px - 49 0.160786 4 C px 53 0.097496 4 C px + 49 0.160786 4 C px 53 0.097495 4 C px 7 -0.080143 1 Na px 59 -0.034942 4 C d 1 - - Vector 22 Occ=0.000000D+00 E=-3.751584D-03 Symmetry=a1 - MO Center= 8.6D-15, -2.6D-15, -2.3D+00, r^2= 9.0D+00 + + Vector 22 Occ=0.000000D+00 E=-3.751603D-03 Symmetry=a1 + MO Center= -1.4D-15, 5.1D-15, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.142506 1 Na s 2 -0.199217 1 Na s - 66 -0.178339 5 C s 24 -0.129358 2 O s - 38 -0.129358 3 O s 9 -0.112633 1 Na pz + 66 -0.178339 5 C s 24 -0.129359 2 O s + 38 -0.129359 3 O s 9 -0.112633 1 Na pz 6 -0.095288 1 Na s 23 0.069916 2 O pz 37 0.069916 3 O pz 20 -0.058309 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.891508D-02 Symmetry=b1 - MO Center= -9.3D-15, 5.9D-16, -2.0D+00, r^2= 1.4D+01 + + Vector 23 Occ=0.000000D+00 E= 2.891510D-02 Symmetry=b1 + MO Center= -7.8D-16, 6.0D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.031858 1 Na px 49 -0.128196 4 C px - 53 -0.125048 4 C px 67 0.058014 5 C px + 11 1.031858 1 Na px 49 -0.128197 4 C px + 53 -0.125048 4 C px 67 0.058015 5 C px 3 -0.057484 1 Na px 7 -0.039390 1 Na px 63 0.025688 5 C px - + Vector 24 Occ=0.000000D+00 E= 2.923080D-02 Symmetry=b2 - MO Center= 1.9D-18, 2.9D-15, -2.1D+00, r^2= 1.5D+01 + MO Center= -5.3D-17, -5.1D-15, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.086811 1 Na py 24 0.112874 2 O s @@ -14167,59 +13522,59 @@ File balance: exchanges= 3 moved= 5 time= 0.0 50 0.053126 4 C py 26 -0.050691 2 O py 40 -0.050691 3 O py 4 -0.048972 1 Na py 20 0.048001 2 O s 22 -0.047917 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.594065D-02 Symmetry=a1 - MO Center= 4.7D-16, -1.4D-16, -1.7D+00, r^2= 1.6D+01 + + Vector 25 Occ=0.000000D+00 E= 3.594059D-02 Symmetry=a1 + MO Center= 3.4D-15, -9.0D-17, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.229551 1 Na pz 10 0.469323 1 Na s - 6 -0.360039 1 Na s 66 -0.243195 5 C s + 6 -0.360040 1 Na s 66 -0.243195 5 C s 9 -0.232819 1 Na pz 24 -0.180791 2 O s 38 -0.180791 3 O s 55 -0.111808 4 C pz 52 -0.094460 4 C s 69 -0.085141 5 C pz - + Vector 26 Occ=0.000000D+00 E= 1.063274D-01 Symmetry=b1 - MO Center= -7.8D-16, 9.2D-16, 7.6D-01, r^2= 2.7D+00 + MO Center= -3.2D-15, 5.1D-16, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.625586 4 C px 49 0.560046 4 C px + 53 0.625585 4 C px 49 0.560046 4 C px 67 -0.486899 5 C px 25 -0.329376 2 O px 39 -0.329376 3 O px 21 -0.276394 2 O px 35 -0.276394 3 O px 63 -0.268379 5 C px - 11 0.214908 1 Na px 7 -0.139988 1 Na px - + 11 0.214909 1 Na px 7 -0.139988 1 Na px + Vector 27 Occ=0.000000D+00 E= 1.326715D-01 Symmetry=a1 - MO Center= 3.4D-15, 4.4D-15, -3.0D+00, r^2= 9.5D+00 + MO Center= 3.0D-15, 7.9D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.980694 1 Na s 10 -1.709544 1 Na s - 9 -0.430624 1 Na pz 13 0.367511 1 Na pz - 66 0.110129 5 C s 5 0.076863 1 Na pz + 9 -0.430624 1 Na pz 13 0.367512 1 Na pz + 66 0.110128 5 C s 5 0.076863 1 Na pz 23 0.074161 2 O pz 27 0.073879 2 O pz 37 0.074161 3 O pz 41 0.073879 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.621482D-01 Symmetry=a1 - MO Center= -1.9D-16, 7.9D-15, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.621481D-01 Symmetry=a1 + MO Center= 1.7D-15, -1.0D-13, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.745483 5 C s 76 -1.438253 6 H s - 78 -1.438253 7 H s 69 0.817374 5 C pz - 10 0.311769 1 Na s 65 0.260437 5 C pz + 66 1.745484 5 C s 76 -1.438253 6 H s + 78 -1.438253 7 H s 69 0.817373 5 C pz + 10 0.311770 1 Na s 65 0.260437 5 C pz 13 0.211292 1 Na pz 62 0.174428 5 C s - 9 0.147678 1 Na pz 6 -0.142986 1 Na s - - Vector 29 Occ=0.000000D+00 E= 1.706532D-01 Symmetry=b2 - MO Center= -4.5D-20, -1.3D-14, 5.8D-01, r^2= 1.0D+01 + 9 0.147677 1 Na pz 6 -0.142986 1 Na s + + Vector 29 Occ=0.000000D+00 E= 1.706531D-01 Symmetry=b2 + MO Center= -2.0D-16, 8.9D-14, 5.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.190512 6 H s 78 -1.190512 7 H s - 68 1.090894 5 C py 8 0.939533 1 Na py - 12 -0.538673 1 Na py 64 0.311194 5 C py - 4 -0.147516 1 Na py 54 -0.140845 4 C py - 50 0.107655 4 C py 24 0.080206 2 O s - - Vector 30 Occ=0.000000D+00 E= 1.779133D-01 Symmetry=b1 - MO Center= -3.1D-15, 2.3D-16, -2.0D+00, r^2= 7.8D+00 + 76 1.190514 6 H s 78 -1.190514 7 H s + 68 1.090895 5 C py 8 0.939531 1 Na py + 12 -0.538672 1 Na py 64 0.311195 5 C py + 4 -0.147515 1 Na py 54 -0.140844 4 C py + 50 0.107656 4 C py 24 0.080206 2 O s + + Vector 30 Occ=0.000000D+00 E= 1.779134D-01 Symmetry=b1 + MO Center= -1.6D-15, 1.7D-15, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.381474 1 Na px 11 -0.861775 1 Na px @@ -14227,66 +13582,66 @@ File balance: exchanges= 3 moved= 5 time= 0.0 39 -0.095717 3 O px 21 -0.091471 2 O px 35 -0.091471 3 O px 53 0.055923 4 C px 63 0.041263 5 C px 49 0.026985 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.017057D-01 Symmetry=b2 - MO Center= 7.6D-18, 8.9D-18, -1.4D-01, r^2= 1.1D+01 + MO Center= 8.4D-17, 7.6D-15, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -1.124801 6 H s 78 1.124801 7 H s - 8 1.096301 1 Na py 68 -1.003069 5 C py - 12 -0.657815 1 Na py 64 -0.297956 5 C py - 54 0.178449 4 C py 4 -0.165205 1 Na py + 76 -1.124799 6 H s 78 1.124799 7 H s + 8 1.096302 1 Na py 68 -1.003067 5 C py + 12 -0.657816 1 Na py 64 -0.297955 5 C py + 54 0.178448 4 C py 4 -0.165205 1 Na py 24 0.155690 2 O s 38 -0.155690 3 O s - + Vector 32 Occ=0.000000D+00 E= 2.369286D-01 Symmetry=a1 - MO Center= 8.0D-16, -5.7D-15, -1.2D+00, r^2= 8.0D+00 + MO Center= 5.9D-16, -5.6D-15, -1.2D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.530372 1 Na pz 66 -1.148603 5 C s - 52 1.025398 4 C s 6 0.938471 1 Na s - 13 -0.770737 1 Na pz 55 0.729530 4 C pz - 69 0.672833 5 C pz 10 -0.543932 1 Na s - 24 -0.321377 2 O s 38 -0.321377 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.885975D-01 Symmetry=a1 - MO Center= -4.1D-16, 1.6D-15, 1.2D+00, r^2= 4.5D+00 + 9 1.530369 1 Na pz 66 -1.148609 5 C s + 52 1.025411 4 C s 6 0.938469 1 Na s + 13 -0.770735 1 Na pz 55 0.729536 4 C pz + 69 0.672842 5 C pz 10 -0.543931 1 Na s + 24 -0.321378 2 O s 38 -0.321378 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.885972D-01 Symmetry=a1 + MO Center= -8.4D-16, 3.2D-16, 1.2D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.142010 4 C s 69 2.009209 5 C pz - 66 -1.720859 5 C s 55 1.201496 4 C pz - 9 -0.522163 1 Na pz 27 -0.354777 2 O pz - 41 -0.354777 3 O pz 24 -0.310123 2 O s - 38 -0.310123 3 O s 76 -0.305002 6 H s - - Vector 34 Occ=0.000000D+00 E= 3.728613D-01 Symmetry=a1 - MO Center= 1.6D-16, -1.6D-13, -3.3D-02, r^2= 3.8D+00 + 52 3.142005 4 C s 69 2.009200 5 C pz + 66 -1.720846 5 C s 55 1.201483 4 C pz + 9 -0.522171 1 Na pz 27 -0.354777 2 O pz + 41 -0.354777 3 O pz 24 -0.310124 2 O s + 38 -0.310124 3 O s 76 -0.305003 6 H s + + Vector 34 Occ=0.000000D+00 E= 3.728609D-01 Symmetry=a1 + MO Center= 3.0D-15, -8.7D-14, -3.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.986880 4 C pz 52 -1.330469 4 C s - 66 -1.095582 5 C s 69 1.056676 5 C pz - 24 1.026658 2 O s 38 1.026658 3 O s - 26 0.759138 2 O py 40 -0.759138 3 O py - 51 0.417888 4 C pz 10 0.296792 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.842247D-01 Symmetry=b2 - MO Center= -7.5D-17, 1.7D-13, 6.1D-01, r^2= 4.8D+00 + 55 1.986885 4 C pz 52 -1.330454 4 C s + 66 -1.095591 5 C s 69 1.056687 5 C pz + 24 1.026656 2 O s 38 1.026656 3 O s + 26 0.759137 2 O py 40 -0.759137 3 O py + 51 0.417892 4 C pz 10 0.296793 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.842246D-01 Symmetry=b2 + MO Center= -2.8D-18, 1.0D-13, 6.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.599307 4 C py 24 1.561737 2 O s - 38 -1.561737 3 O s 68 -1.022030 5 C py + 54 2.599306 4 C py 24 1.561736 2 O s + 38 -1.561736 3 O s 68 -1.022031 5 C py 76 -0.800526 6 H s 78 0.800526 7 H s - 26 0.496219 2 O py 40 0.496219 3 O py + 26 0.496218 2 O py 40 0.496218 3 O py 27 0.466025 2 O pz 41 -0.466025 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.136731D-01 Symmetry=a2 - MO Center= -1.4D-16, 1.1D-15, -2.0D+00, r^2= 2.8D+00 + MO Center= 2.8D-16, -1.0D-15, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.997407 1 Na d -2 21 0.094259 2 O px 35 -0.094259 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.179258D-01 Symmetry=b1 - MO Center= -2.4D-15, 2.6D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 2.1D-16, 3.3D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.961782 1 Na d 1 53 -0.255662 4 C px @@ -14294,39 +13649,39 @@ File balance: exchanges= 3 moved= 5 time= 0.0 35 0.139202 3 O px 25 0.102252 2 O px 39 0.102252 3 O px 67 0.057705 5 C px 31 -0.028921 2 O d 1 45 -0.028921 3 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.205127D-01 Symmetry=a1 - MO Center= 2.8D-15, -7.6D-15, -1.6D+00, r^2= 4.2D+00 + MO Center= -1.6D-15, -5.7D-15, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.920722 1 Na d 2 55 0.772639 4 C pz - 69 0.711081 5 C pz 66 -0.575026 5 C s - 24 0.339254 2 O s 38 0.339254 3 O s - 51 0.261931 4 C pz 26 0.253961 2 O py - 40 -0.253961 3 O py 16 0.240987 1 Na d 0 - + 18 0.920723 1 Na d 2 55 0.772631 4 C pz + 69 0.711077 5 C pz 66 -0.575023 5 C s + 24 0.339250 2 O s 38 0.339250 3 O s + 51 0.261930 4 C pz 26 0.253957 2 O py + 40 -0.253957 3 O py 16 0.240988 1 Na d 0 + Vector 39 Occ=0.000000D+00 E= 5.383605D-01 Symmetry=b2 - MO Center= 1.6D-16, -1.8D-14, -1.5D+00, r^2= 4.3D+00 + MO Center= -1.9D-16, -2.0D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.159689 1 Na d -1 54 -1.033430 4 C py + 15 1.159689 1 Na d -1 54 -1.033426 4 C py 8 0.413225 1 Na py 27 -0.410028 2 O pz - 41 0.410028 3 O pz 24 -0.270654 2 O s - 38 0.270654 3 O s 23 -0.246686 2 O pz + 41 0.410028 3 O pz 24 -0.270651 2 O s + 38 0.270651 3 O s 23 -0.246686 2 O pz 37 0.246686 3 O pz 76 0.240890 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.627287D-01 Symmetry=a1 - MO Center= -1.7D-16, 3.1D-14, -1.2D+00, r^2= 4.2D+00 + + Vector 40 Occ=0.000000D+00 E= 5.627296D-01 Symmetry=a1 + MO Center= -2.8D-17, 2.8D-14, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.109052 1 Na d 0 9 0.964374 1 Na pz - 6 0.731904 1 Na s 69 0.701400 5 C pz - 55 0.533336 4 C pz 48 -0.410265 4 C s - 18 -0.362870 1 Na d 2 27 0.301960 2 O pz - 41 0.301960 3 O pz 66 -0.288665 5 C s - + 16 1.109052 1 Na d 0 9 0.964376 1 Na pz + 6 0.731907 1 Na s 69 0.701407 5 C pz + 55 0.533336 4 C pz 48 -0.410268 4 C s + 18 -0.362869 1 Na d 2 27 0.301959 2 O pz + 41 0.301959 3 O pz 66 -0.288667 5 C s + Vector 41 Occ=0.000000D+00 E= 5.909348D-01 Symmetry=b1 - MO Center= -3.7D-17, 5.1D-17, 1.5D+00, r^2= 2.8D+00 + MO Center= 6.1D-17, -1.5D-16, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.888344 5 C px 67 -0.700308 5 C px @@ -14334,128 +13689,128 @@ File balance: exchanges= 3 moved= 5 time= 0.0 17 -0.197770 1 Na d 1 11 0.144522 1 Na px 21 0.063207 2 O px 25 0.063112 2 O px 35 0.063207 3 O px 39 0.063112 3 O px - - Vector 42 Occ=0.000000D+00 E= 5.990882D-01 Symmetry=a1 - MO Center= -7.7D-17, 5.5D-15, 1.8D+00, r^2= 2.4D+00 + + Vector 42 Occ=0.000000D+00 E= 5.990879D-01 Symmetry=a1 + MO Center= -2.5D-15, 5.6D-15, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.479976 5 C pz 52 0.974589 4 C s + 69 1.479975 5 C pz 52 0.974589 4 C s 65 -0.852496 5 C pz 55 0.630460 4 C pz - 51 -0.589303 4 C pz 75 -0.297586 6 H s - 77 -0.297586 7 H s 66 -0.186314 5 C s + 51 -0.589304 4 C pz 75 -0.297585 6 H s + 77 -0.297585 7 H s 66 -0.186317 5 C s 76 -0.174742 6 H s 78 -0.174742 7 H s - - Vector 43 Occ=0.000000D+00 E= 6.424235D-01 Symmetry=b2 - MO Center= -1.7D-16, 1.5D-14, 6.2D-01, r^2= 1.7D+00 + + Vector 43 Occ=0.000000D+00 E= 6.424233D-01 Symmetry=b2 + MO Center= -9.2D-17, 1.6D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.222113 4 C py 50 -1.046788 4 C py - 24 0.445038 2 O s 38 -0.445038 3 O s - 22 -0.252821 2 O py 36 -0.252821 3 O py - 68 0.227646 5 C py 76 0.206827 6 H s - 78 -0.206827 7 H s 57 -0.132747 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.781143D-01 Symmetry=b1 - MO Center= -1.9D-16, -4.6D-16, 1.2D+00, r^2= 3.4D+00 + 54 1.222119 4 C py 50 -1.046788 4 C py + 24 0.445041 2 O s 38 -0.445041 3 O s + 22 -0.252822 2 O py 36 -0.252822 3 O py + 68 0.227644 5 C py 76 0.206826 6 H s + 78 -0.206826 7 H s 57 -0.132747 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.781144D-01 Symmetry=b1 + MO Center= 2.3D-16, -2.0D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.531587 4 C px 67 -1.115657 5 C px - 49 -0.793644 4 C px 63 0.645102 5 C px + 49 -0.793643 4 C px 63 0.645102 5 C px 17 0.332955 1 Na d 1 25 -0.199295 2 O px 39 -0.199295 3 O px 7 -0.173282 1 Na px 59 -0.045345 4 C d 1 28 -0.043318 2 O d -2 - - Vector 45 Occ=0.000000D+00 E= 7.006746D-01 Symmetry=a1 - MO Center= 7.9D-17, -2.2D-14, 1.3D+00, r^2= 3.3D+00 + + Vector 45 Occ=0.000000D+00 E= 7.006745D-01 Symmetry=a1 + MO Center= 7.9D-16, -2.0D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.537509 4 C s 48 -1.018938 4 C s - 62 -0.845111 5 C s 66 0.848757 5 C s - 75 -0.436138 6 H s 77 -0.436138 7 H s - 16 -0.281770 1 Na d 0 65 0.282041 5 C pz - 10 -0.274411 1 Na s 55 0.252097 4 C pz - + 52 1.537513 4 C s 48 -1.018938 4 C s + 62 -0.845112 5 C s 66 0.848757 5 C s + 75 -0.436137 6 H s 77 -0.436137 7 H s + 16 -0.281773 1 Na d 0 65 0.282040 5 C pz + 10 -0.274411 1 Na s 55 0.252098 4 C pz + Vector 46 Occ=0.000000D+00 E= 8.408002D-01 Symmetry=b2 - MO Center= -5.2D-18, 3.4D-15, 2.0D+00, r^2= 3.0D+00 + MO Center= -5.9D-17, 2.0D-14, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.579122 5 C py 54 -2.533593 4 C py + 68 3.579123 5 C py 54 -2.533594 4 C py 76 1.962995 6 H s 78 -1.962995 7 H s - 64 -1.158210 5 C py 24 -1.119859 2 O s - 38 1.119859 3 O s 27 -0.405157 2 O pz - 41 0.405157 3 O pz 26 -0.335479 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.984257D-01 Symmetry=a1 - MO Center= 1.6D-17, 8.8D-14, 4.7D-01, r^2= 4.3D+00 + 64 -1.158210 5 C py 24 -1.119860 2 O s + 38 1.119860 3 O s 27 -0.405157 2 O pz + 41 0.405157 3 O pz 26 -0.335480 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.984255D-01 Symmetry=a1 + MO Center= -9.7D-16, 8.4D-14, 4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.559946 4 C s 55 -2.371400 4 C pz - 9 -1.249853 1 Na pz 48 -1.158466 4 C s - 24 -1.147369 2 O s 38 -1.147369 3 O s - 6 -1.024951 1 Na s 16 -0.816557 1 Na d 0 - 66 0.747118 5 C s 26 -0.573750 2 O py - + 52 3.559952 4 C s 55 -2.371408 4 C pz + 9 -1.249856 1 Na pz 48 -1.158466 4 C s + 24 -1.147372 2 O s 38 -1.147372 3 O s + 6 -1.024954 1 Na s 16 -0.816558 1 Na d 0 + 66 0.747115 5 C s 26 -0.573754 2 O py + Vector 48 Occ=0.000000D+00 E= 9.403455D-01 Symmetry=b2 - MO Center= -1.3D-16, -7.1D-13, 7.3D-01, r^2= 5.0D+00 + MO Center= -3.6D-16, -7.2D-13, 7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.793505 4 C py 26 0.916916 2 O py - 40 0.916916 3 O py 24 0.818088 2 O s - 38 -0.818088 3 O s 68 -0.701862 5 C py + 54 1.793501 4 C py 26 0.916917 2 O py + 40 0.916917 3 O py 24 0.818087 2 O s + 38 -0.818087 3 O s 68 -0.701858 5 C py 75 -0.540618 6 H s 77 0.540618 7 H s - 27 0.503076 2 O pz 41 -0.503076 3 O pz - - Vector 49 Occ=0.000000D+00 E= 9.467797D-01 Symmetry=a1 - MO Center= 7.9D-19, 6.1D-13, 1.3D+00, r^2= 4.9D+00 + 27 0.503077 2 O pz 41 -0.503077 3 O pz + + Vector 49 Occ=0.000000D+00 E= 9.467796D-01 Symmetry=a1 + MO Center= 4.2D-17, 6.4D-13, 1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.189052 4 C pz 69 1.615525 5 C pz - 76 -1.026652 6 H s 78 -1.026652 7 H s - 9 0.943243 1 Na pz 62 -0.876976 5 C s - 6 0.865649 1 Na s 16 0.658104 1 Na d 0 - 52 0.654971 4 C s 51 -0.601479 4 C pz - - Vector 50 Occ=0.000000D+00 E= 9.615684D-01 Symmetry=a1 - MO Center= 5.7D-17, 3.8D-14, 3.2D-01, r^2= 4.5D+00 + 55 3.189047 4 C pz 69 1.615524 5 C pz + 76 -1.026656 6 H s 78 -1.026656 7 H s + 9 0.943239 1 Na pz 62 -0.876981 5 C s + 6 0.865645 1 Na s 16 0.658102 1 Na d 0 + 52 0.654963 4 C s 51 -0.601477 4 C pz + + Vector 50 Occ=0.000000D+00 E= 9.615682D-01 Symmetry=a1 + MO Center= -2.3D-16, -8.5D-15, 3.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.259545 4 C s 66 -1.819311 5 C s + 52 2.259545 4 C s 66 -1.819312 5 C s 26 -1.129319 2 O py 40 1.129319 3 O py - 62 0.860214 5 C s 24 -0.607554 2 O s - 38 -0.607554 3 O s 22 0.567710 2 O py - 36 -0.567710 3 O py 76 0.537662 6 H s - - Vector 51 Occ=0.000000D+00 E= 9.915439D-01 Symmetry=a2 - MO Center= -6.8D-16, -9.2D-15, -1.5D-02, r^2= 2.7D+00 + 62 0.860207 5 C s 24 -0.607552 2 O s + 38 -0.607552 3 O s 22 0.567711 2 O py + 36 -0.567711 3 O py 76 0.537658 6 H s + + Vector 51 Occ=0.000000D+00 E= 9.915442D-01 Symmetry=a2 + MO Center= -1.4D-18, -1.7D-14, -1.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.801745 2 O px 39 -0.801745 3 O px 21 -0.680208 2 O px 35 0.680208 3 O px 14 0.213897 1 Na d -2 70 -0.045820 5 C d -2 - 28 -0.032061 2 O d -2 42 -0.032061 3 O d -2 - + 28 -0.032062 2 O d -2 42 -0.032062 3 O d -2 + Vector 52 Occ=0.000000D+00 E= 1.082925D+00 Symmetry=b2 - MO Center= 7.3D-16, 9.2D-14, 9.0D-01, r^2= 3.7D+00 + MO Center= 5.6D-16, -1.5D-14, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.364389 4 C py 68 -1.730429 5 C py - 24 0.907683 2 O s 38 -0.907683 3 O s - 75 -0.609098 6 H s 77 0.609098 7 H s + 54 2.364389 4 C py 68 -1.730430 5 C py + 24 0.907682 2 O s 38 -0.907682 3 O s + 75 -0.609099 6 H s 77 0.609099 7 H s 26 -0.473433 2 O py 40 -0.473433 3 O py 22 0.408220 2 O py 36 0.408220 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.107384D+00 Symmetry=a1 - MO Center= 5.7D-17, -1.2D-13, 1.3D+00, r^2= 3.8D+00 + MO Center= -3.1D-17, -4.5D-15, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.580762 5 C s 55 -4.751579 4 C pz - 52 -3.375214 4 C s 69 -1.894583 5 C pz + 66 6.580763 5 C s 55 -4.751580 4 C pz + 52 -3.375212 4 C s 69 -1.894584 5 C pz 62 -1.564163 5 C s 48 1.032056 4 C s - 9 -0.802710 1 Na pz 6 -0.742833 1 Na s + 9 -0.802711 1 Na pz 6 -0.742833 1 Na s 26 -0.635690 2 O py 40 0.635690 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.117863D+00 Symmetry=b1 - MO Center= -5.4D-17, 1.1D-14, -2.9D-02, r^2= 3.0D+00 + + Vector 54 Occ=0.000000D+00 E= 1.117864D+00 Symmetry=b1 + MO Center= 4.3D-16, 1.8D-14, -2.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.060087 2 O px 39 1.060087 3 O px @@ -14463,29 +13818,29 @@ File balance: exchanges= 3 moved= 5 time= 0.0 35 -0.664932 3 O px 17 0.259163 1 Na d 1 7 -0.198648 1 Na px 67 0.144349 5 C px 49 0.112061 4 C px 28 -0.062191 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.182801D+00 Symmetry=a1 - MO Center= 6.6D-18, -7.4D-15, 1.8D-01, r^2= 3.5D+00 + MO Center= -1.4D-16, -1.1D-14, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.773236 4 C s 27 -1.248800 2 O pz - 41 -1.248800 3 O pz 6 -0.906016 1 Na s - 9 -0.868472 1 Na pz 24 -0.692008 2 O s + 52 1.773233 4 C s 27 -1.248800 2 O pz + 41 -1.248800 3 O pz 6 -0.906015 1 Na s + 9 -0.868469 1 Na pz 24 -0.692008 2 O s 38 -0.692008 3 O s 23 0.605626 2 O pz - 37 0.605626 3 O pz 55 -0.599797 4 C pz - + 37 0.605626 3 O pz 55 -0.599793 4 C pz + Vector 56 Occ=0.000000D+00 E= 1.328886D+00 Symmetry=b2 - MO Center= -6.7D-17, 3.6D-15, -1.1D-01, r^2= 3.8D+00 + MO Center= -5.2D-17, 7.9D-15, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.419003 2 O pz 41 -1.419003 3 O pz - 54 1.159938 4 C py 8 -0.703593 1 Na py + 54 1.159941 4 C py 8 -0.703593 1 Na py 15 -0.671143 1 Na d -1 23 -0.650667 2 O pz - 37 0.650667 3 O pz 68 0.603656 5 C py - 24 0.435553 2 O s 38 -0.435553 3 O s - + 37 0.650667 3 O pz 68 0.603654 5 C py + 24 0.435555 2 O s 38 -0.435555 3 O s + Vector 57 Occ=0.000000D+00 E= 1.397750D+00 Symmetry=b1 - MO Center= 3.4D-17, 9.2D-14, 9.3D-01, r^2= 1.6D+00 + MO Center= 3.4D-17, 9.1D-14, 9.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.625409 4 C d 1 73 -0.500850 5 C d 1 @@ -14493,19 +13848,19 @@ File balance: exchanges= 3 moved= 5 time= 0.0 42 -0.236339 3 O d -2 17 0.124369 1 Na d 1 63 0.124626 5 C px 49 -0.099923 4 C px 25 -0.098351 2 O px 39 -0.098351 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.446522D+00 Symmetry=a2 - MO Center= 1.6D-16, -3.1D-14, 3.6D-01, r^2= 1.5D+00 + MO Center= 1.7D-16, -2.9D-14, 3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.605235 4 C d -2 28 -0.290300 2 O d -2 42 -0.290300 3 O d -2 31 0.261670 2 O d 1 45 -0.261670 3 O d 1 70 0.219365 5 C d -2 - 25 0.137751 2 O px 39 -0.137751 3 O px + 25 0.137750 2 O px 39 -0.137750 3 O px 14 0.085268 1 Na d -2 21 0.054704 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.711320D+00 Symmetry=a2 - MO Center= 1.9D-16, 4.6D-15, 1.9D+00, r^2= 9.2D-01 + MO Center= 7.4D-17, 4.6D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.968724 5 C d -2 28 0.129960 2 O d -2 @@ -14513,39 +13868,39 @@ File balance: exchanges= 3 moved= 5 time= 0.0 45 0.083435 3 O d 1 56 -0.072561 4 C d -2 21 -0.052525 2 O px 35 0.052525 3 O px 25 0.046390 2 O px 39 -0.046390 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.736673D+00 Symmetry=a1 - MO Center= 1.2D-16, -6.2D-15, -2.2D-01, r^2= 2.8D+00 + + Vector 60 Occ=0.000000D+00 E= 1.736672D+00 Symmetry=a1 + MO Center= 1.1D-16, -2.5D-14, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.553406 2 O s 38 2.553406 3 O s - 55 1.602200 4 C pz 20 -1.153738 2 O s - 34 -1.153738 3 O s 52 -1.076839 4 C s - 26 0.942069 2 O py 40 -0.942069 3 O py - 9 -0.860240 1 Na pz 6 -0.815399 1 Na s - + 24 2.553407 2 O s 38 2.553407 3 O s + 55 1.602194 4 C pz 20 -1.153739 2 O s + 34 -1.153739 3 O s 52 -1.076842 4 C s + 26 0.942068 2 O py 40 -0.942068 3 O py + 9 -0.860241 1 Na pz 6 -0.815400 1 Na s + Vector 61 Occ=0.000000D+00 E= 1.780871D+00 Symmetry=a1 - MO Center= -6.9D-18, 9.2D-14, 6.5D-01, r^2= 2.0D+00 + MO Center= 6.5D-17, 9.9D-14, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.537188 4 C s 66 -1.376106 5 C s - 55 1.102433 4 C pz 24 -0.715724 2 O s - 38 -0.715724 3 O s 48 -0.644771 4 C s + 52 2.537183 4 C s 66 -1.376110 5 C s + 55 1.102442 4 C pz 24 -0.715714 2 O s + 38 -0.715714 3 O s 48 -0.644772 4 C s 27 -0.468840 2 O pz 41 -0.468840 3 O pz - 58 0.443510 4 C d 0 20 0.373480 2 O s - + 58 0.443511 4 C d 0 20 0.373476 2 O s + Vector 62 Occ=0.000000D+00 E= 1.835206D+00 Symmetry=b2 - MO Center= 6.4D-18, 2.1D-13, 1.5D-01, r^2= 2.0D+00 + MO Center= 2.0D-17, 2.1D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.556330 2 O d 0 44 -0.556330 3 O d 0 - 57 -0.484362 4 C d -1 68 0.457800 5 C py - 24 0.409017 2 O s 38 -0.409017 3 O s - 22 0.277252 2 O py 36 0.277252 3 O py - 15 0.264491 1 Na d -1 8 0.229510 1 Na py - + 57 -0.484362 4 C d -1 68 0.457809 5 C py + 24 0.409001 2 O s 38 -0.409001 3 O s + 22 0.277253 2 O py 36 0.277253 3 O py + 15 0.264490 1 Na d -1 8 0.229509 1 Na py + Vector 63 Occ=0.000000D+00 E= 1.862115D+00 Symmetry=a2 - MO Center= 1.0D-15, 3.5D-12, -4.0D-02, r^2= 1.9D+00 + MO Center= 9.8D-16, 3.7D-12, -4.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.547074 2 O d 1 45 -0.547074 3 O d 1 @@ -14553,99 +13908,99 @@ File balance: exchanges= 3 moved= 5 time= 0.0 14 0.113478 1 Na d -2 25 0.079827 2 O px 39 -0.079827 3 O px 21 -0.052637 2 O px 35 0.052637 3 O px 70 -0.031961 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.873473D+00 Symmetry=b1 - MO Center= -2.5D-17, -3.5D-12, 2.5D-01, r^2= 2.4D+00 + MO Center= -2.6D-17, -3.7D-12, 2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.619235 2 O d 1 45 0.619235 3 O d 1 + 31 0.619234 2 O d 1 45 0.619234 3 O d 1 73 0.403767 5 C d 1 28 0.214267 2 O d -2 42 -0.214267 3 O d -2 17 0.190274 1 Na d 1 7 -0.126070 1 Na px 67 0.126633 5 C px 59 0.100296 4 C d 1 53 -0.093715 4 C px - - Vector 65 Occ=0.000000D+00 E= 1.899482D+00 Symmetry=b2 - MO Center= -8.8D-16, 5.3D-14, 8.2D-02, r^2= 2.5D+00 + + Vector 65 Occ=0.000000D+00 E= 1.899481D+00 Symmetry=b2 + MO Center= -8.8D-16, 5.7D-14, 8.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.372530 4 C py 24 3.178018 2 O s - 38 -3.178018 3 O s 68 -1.547707 5 C py + 54 3.372529 4 C py 24 3.178018 2 O s + 38 -3.178018 3 O s 68 -1.547704 5 C py 20 -1.134356 2 O s 34 1.134356 3 O s - 26 0.743749 2 O py 40 0.743749 3 O py - 76 -0.532678 6 H s 78 0.532678 7 H s - + 26 0.743748 2 O py 40 0.743748 3 O py + 76 -0.532677 6 H s 78 0.532677 7 H s + Vector 66 Occ=0.000000D+00 E= 1.953175D+00 Symmetry=a1 - MO Center= 1.7D-16, -6.7D-14, 3.7D-01, r^2= 2.4D+00 + MO Center= 1.6D-16, -4.2D-14, 3.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.241597 4 C pz 52 -1.882806 4 C s - 24 1.007804 2 O s 38 1.007804 3 O s - 66 -0.917455 5 C s 9 0.789000 1 Na pz - 6 0.730699 1 Na s 26 0.508474 2 O py - 40 -0.508474 3 O py 30 -0.504404 2 O d 0 - + 55 2.241600 4 C pz 52 -1.882809 4 C s + 24 1.007809 2 O s 38 1.007809 3 O s + 66 -0.917456 5 C s 9 0.788999 1 Na pz + 6 0.730698 1 Na s 26 0.508476 2 O py + 40 -0.508476 3 O py 30 -0.504404 2 O d 0 + Vector 67 Occ=0.000000D+00 E= 2.001509D+00 Symmetry=b2 - MO Center= 1.7D-17, -1.0D-13, 3.3D-01, r^2= 2.3D+00 + MO Center= 9.3D-18, -1.4D-13, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.345611 4 C py 24 1.487430 2 O s - 38 -1.487430 3 O s 68 -0.950294 5 C py + 54 2.345613 4 C py 24 1.487433 2 O s + 38 -1.487433 3 O s 68 -0.950294 5 C py 27 0.620438 2 O pz 41 -0.620438 3 O pz - 32 0.464101 2 O d 2 46 -0.464101 3 O d 2 - 71 0.411572 5 C d -1 57 -0.408154 4 C d -1 - + 32 0.464100 2 O d 2 46 -0.464100 3 O d 2 + 71 0.411574 5 C d -1 57 -0.408155 4 C d -1 + Vector 68 Occ=0.000000D+00 E= 2.079405D+00 Symmetry=a1 - MO Center= 8.4D-17, -1.1D-13, 1.2D+00, r^2= 2.2D+00 + MO Center= 3.0D-17, -1.1D-13, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.368136 5 C s 55 -0.778348 4 C pz + 66 1.368136 5 C s 55 -0.778347 4 C pz 74 -0.699352 5 C d 2 24 -0.543563 2 O s 38 -0.543563 3 O s 62 -0.465827 5 C s 60 -0.399246 4 C d 2 69 -0.379475 5 C pz 75 -0.368095 6 H s 77 -0.368095 7 H s - + Vector 69 Occ=0.000000D+00 E= 2.097990D+00 Symmetry=b1 - MO Center= 1.9D-17, -2.0D-14, 8.6D-01, r^2= 2.3D+00 + MO Center= 1.3D-17, -2.2D-14, 8.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.701494 5 C d 1 53 -0.604463 4 C px 28 0.421345 2 O d -2 42 -0.421345 3 O d -2 - 31 -0.381820 2 O d 1 45 -0.381820 3 O d 1 + 31 -0.381821 2 O d 1 45 -0.381821 3 O d 1 25 0.328112 2 O px 39 0.328112 3 O px 67 0.277706 5 C px 49 -0.245597 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.123410D+00 Symmetry=b2 - MO Center= -9.6D-18, 1.9D-14, 1.4D+00, r^2= 2.4D+00 + + Vector 70 Occ=0.000000D+00 E= 2.123409D+00 Symmetry=b2 + MO Center= -7.5D-17, 3.0D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.111969 4 C py 24 1.574471 2 O s - 38 -1.574471 3 O s 68 -1.340978 5 C py - 71 -0.759855 5 C d -1 75 -0.640709 6 H s - 77 0.640709 7 H s 20 -0.508424 2 O s - 34 0.508424 3 O s 27 0.476546 2 O pz - + 54 2.111972 4 C py 24 1.574472 2 O s + 38 -1.574472 3 O s 68 -1.340978 5 C py + 71 -0.759854 5 C d -1 75 -0.640708 6 H s + 77 0.640708 7 H s 20 -0.508424 2 O s + 34 0.508424 3 O s 27 0.476547 2 O pz + Vector 71 Occ=0.000000D+00 E= 2.198565D+00 Symmetry=a1 - MO Center= 8.0D-17, -5.5D-14, 1.4D+00, r^2= 1.9D+00 + MO Center= 8.5D-17, -5.6D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.209771 4 C pz 69 0.762094 5 C pz - 74 -0.662536 5 C d 2 66 -0.625585 5 C s - 72 -0.569791 5 C d 0 24 0.507979 2 O s - 38 0.507979 3 O s 60 0.453225 4 C d 2 - 75 -0.362592 6 H s 77 -0.362592 7 H s - + 55 1.209772 4 C pz 69 0.762095 5 C pz + 74 -0.662535 5 C d 2 66 -0.625587 5 C s + 72 -0.569791 5 C d 0 24 0.507981 2 O s + 38 0.507981 3 O s 60 0.453226 4 C d 2 + 75 -0.362591 6 H s 77 -0.362591 7 H s + Vector 72 Occ=0.000000D+00 E= 2.475852D+00 Symmetry=a1 - MO Center= 3.3D-16, -5.8D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.2D-16, -3.0D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.121925 5 C s 52 -2.491151 4 C s - 55 -2.253035 4 C pz 69 -1.458929 5 C pz + 66 3.121926 5 C s 52 -2.491154 4 C s + 55 -2.253035 4 C pz 69 -1.458930 5 C pz 72 0.864386 5 C d 0 60 0.612139 4 C d 2 - 58 -0.500926 4 C d 0 48 0.416449 4 C s - 51 -0.387156 4 C pz 65 -0.344335 5 C pz - + 58 -0.500926 4 C d 0 48 0.416448 4 C s + 51 -0.387155 4 C pz 65 -0.344335 5 C pz + Vector 73 Occ=0.000000D+00 E= 2.509029D+00 Symmetry=b1 - MO Center= -2.1D-16, -3.4D-14, 5.3D-01, r^2= 1.7D+00 + MO Center= -2.1D-16, -3.5D-14, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.894257 4 C d 1 28 -0.581956 2 O d -2 @@ -14653,56 +14008,56 @@ File balance: exchanges= 3 moved= 5 time= 0.0 25 -0.282149 2 O px 39 -0.282149 3 O px 53 0.207207 4 C px 49 0.182838 4 C px 17 -0.069251 1 Na d 1 63 0.062304 5 C px - + Vector 74 Occ=0.000000D+00 E= 2.668034D+00 Symmetry=a2 - MO Center= 5.5D-17, -3.9D-15, 3.2D-01, r^2= 1.6D+00 + MO Center= 1.1D-16, -1.4D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.035022 4 C d -2 28 0.548193 2 O d -2 42 0.548193 3 O d -2 31 -0.423172 2 O d 1 45 0.423172 3 O d 1 25 0.251519 2 O px 39 -0.251519 3 O px 70 -0.114111 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.814862D+00 Symmetry=b2 - MO Center= -2.8D-17, 9.6D-14, 5.3D-01, r^2= 2.1D+00 + MO Center= -1.1D-16, 1.0D-13, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.317363 2 O s 38 -2.317363 3 O s - 54 2.138959 4 C py 27 0.920853 2 O pz - 41 -0.920853 3 O pz 50 0.880691 4 C py - 20 -0.842034 2 O s 34 0.842034 3 O s - 26 0.830188 2 O py 40 0.830188 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.942671D+00 Symmetry=a1 - MO Center= -1.1D-17, -1.2D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.317354 2 O s 38 -2.317354 3 O s + 54 2.138952 4 C py 27 0.920851 2 O pz + 41 -0.920851 3 O pz 50 0.880687 4 C py + 20 -0.842032 2 O s 34 0.842032 3 O s + 26 0.830184 2 O py 40 0.830184 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.942672D+00 Symmetry=a1 + MO Center= -1.2D-17, -4.2D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.606139 4 C s 24 2.499081 2 O s - 38 2.499081 3 O s 55 1.724338 4 C pz + 52 -2.606137 4 C s 24 2.499080 2 O s + 38 2.499080 3 O s 55 1.724337 4 C pz 26 1.441030 2 O py 40 -1.441030 3 O py - 48 -1.382459 4 C s 32 -0.720864 2 O d 2 + 48 -1.382458 4 C s 32 -0.720864 2 O d 2 46 -0.720864 3 O d 2 20 -0.714631 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.008424D+00 Symmetry=b2 - MO Center= 6.3D-17, -4.7D-14, 5.0D-01, r^2= 2.1D+00 + MO Center= 4.2D-17, 2.5D-13, 5.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.855339 2 O s 38 -1.855339 3 O s - 54 1.493452 4 C py 57 -1.167885 4 C d -1 - 50 1.112641 4 C py 26 0.904489 2 O py - 40 0.904489 3 O py 32 -0.609720 2 O d 2 - 46 0.609720 3 O d 2 68 -0.575664 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.117118D+00 Symmetry=a1 - MO Center= -3.0D-17, 3.9D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.855348 2 O s 38 -1.855348 3 O s + 54 1.493460 4 C py 57 -1.167883 4 C d -1 + 50 1.112644 4 C py 26 0.904492 2 O py + 40 0.904492 3 O py 32 -0.609721 2 O d 2 + 46 0.609721 3 O d 2 68 -0.575666 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.117117D+00 Symmetry=a1 + MO Center= -3.1D-17, 3.1D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.040875 4 C s 58 -1.005983 4 C d 0 - 60 -0.908835 4 C d 2 24 -0.760023 2 O s - 38 -0.760023 3 O s 29 -0.739310 2 O d -1 - 43 0.739310 3 O d -1 27 -0.622398 2 O pz - 41 -0.622398 3 O pz 48 0.587653 4 C s - + 52 1.040879 4 C s 58 -1.005982 4 C d 0 + 60 -0.908835 4 C d 2 24 -0.760027 2 O s + 38 -0.760027 3 O s 29 -0.739310 2 O d -1 + 43 0.739310 3 O d -1 27 -0.622399 2 O pz + 41 -0.622399 3 O pz 48 0.587655 4 C s + alpha - beta orbital overlaps ----------------------------- @@ -14751,52 +14106,40 @@ File balance: exchanges= 3 moved= 5 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20518751 + x = 0.00000000 y = 0.00000000 z = -0.20518752 moments of inertia (a.u.) ------------------ - 722.743418651631 0.000000000000 0.000000000000 - 0.000000000000 571.680561223326 0.000000000000 - 0.000000000000 0.000000000000 151.062857428305 - + 722.743424078132 0.000000000000 0.000000000000 + 0.000000000000 571.680565554013 0.000000000000 + 0.000000000000 0.000000000000 151.062858524120 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -2.495929 -2.145763 1.177985 -1.528151 - - 2 2 0 0 -20.391990 -11.220084 -9.171906 0.000000 - 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -2.495929 -2.145762 1.177985 -1.528152 + + 2 2 0 0 -20.391990 -11.220085 -9.171906 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -26.424023 -53.114690 -51.938647 78.629314 + 2 0 2 0 -26.424029 -53.114694 -51.938649 78.629315 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.582641 -161.490207 -147.924274 304.831840 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - Parallel integral file used 32 records with 0 large values + 2 0 0 2 -4.582631 -161.490204 -147.924270 304.831843 + + Parallel integral file used 31 records with 0 large values + General Information ------------------- SCF calculation type: DFT @@ -14814,7 +14157,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -14823,7 +14166,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -14838,7 +14181,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14853,7 +14196,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14862,12 +14205,12 @@ rate(mb/s): 0.00e+00 0.00e+00 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -14879,26 +14222,26 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 na 0.000000 0.000000 -3.773991 0.000000 0.000000 0.000441 - 2 o 0.000000 -2.127662 -0.008612 0.000000 0.000720 -0.000271 - 3 o 0.000000 2.127662 -0.008612 0.000000 -0.000720 -0.000271 - 4 c 0.000000 0.000000 1.133583 0.000000 0.000000 0.002432 - 5 c 0.000000 0.000000 3.902838 0.000000 0.000000 -0.003138 - 6 h 0.000000 -1.760424 4.952507 0.000000 0.000941 0.000403 - 7 h 0.000000 1.760424 4.952507 0.000000 -0.000941 0.000403 - + 1 na 0.000000 0.000000 -3.773991 0.000000 0.000000 0.000440 + 2 o 0.000000 -2.127662 -0.008612 0.000000 0.000732 -0.000266 + 3 o 0.000000 2.127662 -0.008612 0.000000 -0.000732 -0.000266 + 4 c 0.000000 0.000000 1.133583 0.000000 0.000000 0.002426 + 5 c 0.000000 0.000000 3.902838 0.000000 0.000000 -0.003141 + 6 h 0.000000 -1.760424 4.952507 0.000000 0.000940 0.000403 + 7 h 0.000000 1.760424 4.952507 -0.000000 -0.000940 0.000403 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 1.97 | + | CPU | 0.01 | 0.54 | ---------------------------------------- - | WALL | 0.02 | 1.97 | + | WALL | 0.01 | 0.54 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -390.21384255 -4.2D-04 0.00233 0.00043 0.01800 0.04373 32.7 +@ 3 -390.21384552 -4.2D-04 0.00233 0.00043 0.01800 0.04373 12.0 @@ -14907,62 +14250,62 @@ rate(mb/s): 0.00e+00 0.00e+00 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.28865 -0.00025 2 Stretch 1 3 2.28865 -0.00025 3 Stretch 1 4 2.59698 -0.00019 - 4 Stretch 2 4 1.27789 -0.00031 - 5 Stretch 3 4 1.27789 -0.00031 + 4 Stretch 2 4 1.27789 -0.00032 + 5 Stretch 3 4 1.27789 -0.00032 6 Stretch 4 5 1.46543 -0.00233 7 Stretch 5 6 1.08461 -0.00060 8 Stretch 5 7 1.08461 -0.00060 9 Bend 1 2 4 88.75928 0.00016 10 Bend 1 3 4 88.75928 0.00016 - 11 Bend 1 4 2 61.77170 -0.00007 - 12 Bend 1 4 3 61.77170 -0.00007 + 11 Bend 1 4 2 61.77170 -0.00006 + 12 Bend 1 4 3 61.77170 -0.00006 13 Bend 2 1 3 58.93804 -0.00019 - 14 Bend 2 1 4 29.46902 -0.00009 + 14 Bend 2 1 4 29.46902 -0.00010 15 Bend 2 4 3 123.54341 -0.00013 - 16 Bend 2 4 5 118.22830 0.00007 - 17 Bend 3 1 4 29.46902 -0.00009 - 18 Bend 3 4 5 118.22830 0.00007 + 16 Bend 2 4 5 118.22830 0.00006 + 17 Bend 3 1 4 29.46902 -0.00010 + 18 Bend 3 4 5 118.22830 0.00006 19 Bend 4 5 6 120.80588 0.00030 20 Bend 4 5 7 120.80588 0.00030 21 Bend 6 5 7 118.38824 -0.00060 - 22 Torsion 1 2 4 3 0.00000 0.00000 - 23 Torsion 1 2 4 5 180.00000 0.00000 + 22 Torsion 1 2 4 3 0.00000 -0.00000 + 23 Torsion 1 2 4 5 180.00000 -0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 25 Torsion 1 3 4 5 180.00000 0.00000 - 26 Torsion 2 1 3 4 0.00000 0.00000 - 27 Torsion 2 1 4 3 180.00000 0.00000 + 26 Torsion 2 1 3 4 0.00000 -0.00000 + 27 Torsion 2 1 4 3 180.00000 -0.00000 28 Torsion 2 1 5 6 0.00000 0.00000 29 Torsion 2 1 5 7 180.00000 0.00000 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 -0.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 - 39 Torsion 1 4 7 5 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 39 Torsion 1 4 7 5 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -14977,18 +14320,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -14998,17 +14341,17 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.77901583 1.755 - 2 0.00000000 -2.12861603 -0.00770007 1.720 - 3 0.00000000 2.12861603 -0.00770007 1.720 - 4 0.00000000 0.00000000 1.13356508 2.000 - 5 0.00000000 0.00000000 3.90725486 2.000 - 6 0.00000000 -1.76530219 4.95190776 1.300 - 7 0.00000000 1.76530219 4.95190776 1.300 + 1 0.00000000 0.00000000 -3.77898920 1.755 + 2 0.00000000 -2.12863342 -0.00770988 1.720 + 3 0.00000000 2.12863342 -0.00770988 1.720 + 4 0.00000000 0.00000000 1.13356230 2.000 + 5 0.00000000 0.00000000 3.90725445 2.000 + 6 0.00000000 -1.76530032 4.95190585 1.300 + 7 0.00000000 1.76530032 4.95190585 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -15021,8 +14364,8 @@ rate(mb/s): 0.00e+00 0.00e+00 6 ( 16, 0 ) 0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 - molecular surface = 108.295 angstrom**2 - molecular volume = 64.286 angstrom**3 + molecular surface = 108.294 angstrom**2 + molecular volume = 86.634 angstrom**3 G(cav/disp) = 1.401 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -15043,7 +14386,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15061,7 +14404,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -15070,7 +14413,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -15085,7 +14428,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15100,7 +14443,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15114,16 +14457,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -15131,17 +14474,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -15149,1663 +14492,1581 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 32.8 - Time prior to 1st pass: 32.8 + + Time after variat. SCF: 12.0 + Time prior to 1st pass: 12.0 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120109 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.205D+05 #integrals = 1.260D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 7 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640537 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1649223380 -5.59D+02 1.81D-03 2.73D-03 33.4 + d= 0,ls=0.0,diis 1 -390.1649257942 -5.59D+02 1.81D-03 2.73D-03 12.2 1.81D-03 2.66D-03 - d= 0,ls=0.0,diis 2 -390.1677943171 -2.87D-03 4.63D-04 1.26D-03 33.6 + d= 0,ls=0.0,diis 2 -390.1677977484 -2.87D-03 4.63D-04 1.26D-03 12.3 4.47D-04 1.21D-03 - d= 0,ls=0.0,diis 3 -390.1682388244 -4.45D-04 1.44D-04 2.60D-04 33.8 + d= 0,ls=0.0,diis 3 -390.1682423268 -4.45D-04 1.44D-04 2.60D-04 12.3 1.39D-04 2.55D-04 - d= 0,ls=0.0,diis 4 -390.1683203403 -8.15D-05 4.93D-05 5.28D-05 34.0 + d= 0,ls=0.0,diis 4 -390.1683238424 -8.15D-05 4.93D-05 5.29D-05 12.4 4.89D-05 5.26D-05 - d= 0,ls=0.0,diis 5 -390.1683401038 -1.98D-05 1.36D-05 1.91D-06 34.2 + d= 0,ls=0.0,diis 5 -390.1683436089 -1.98D-05 1.36D-05 1.91D-06 12.5 1.22D-05 1.61D-06 - d= 0,ls=0.0,diis 6 -390.1683410226 -9.19D-07 2.06D-06 1.37D-08 34.3 + d= 0,ls=0.0,diis 6 -390.1683445278 -9.19D-07 2.06D-06 1.37D-08 12.6 2.20D-06 1.64D-08 - Alternative 1 - -atmefc- energy = 0.353926022981 - -elcefc- energy = -0.437612272685 - -efcefc- energy = 0.041843124852 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.041843124852 - -allefc- energy = -0.083686249705 -0.083686249705 - -ecos - energy = 0.395769147833 - Alternative 2 - -atmefc- energy = 0.353926022981 - -elcefc- energy = -0.437612272685 - -allefc- energy = -0.083686249705 - -solnrg- energy = -0.041843124852 - -ecos - energy = 0.395769147833 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2101841607 -4.18D-02 1.59D-03 2.50D-03 34.6 + d= 0,ls=0.0,diis 1 -390.2101871840 -4.18D-02 1.59D-03 2.50D-03 12.7 1.60D-03 2.45D-03 - Alternative 1 - -atmefc- energy = 0.376886111784 - -elcefc- energy = -0.475063508389 - -efcefc- energy = 0.049088698303 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.049088698303 - -allefc- energy = -0.098177396605 -0.098177396605 - -ecos - energy = 0.425974810087 - Alternative 2 - -atmefc- energy = 0.376886111784 - -elcefc- energy = -0.475063508389 - -allefc- energy = -0.098177396605 - -solnrg- energy = -0.049088698303 - -ecos - energy = 0.425974810087 - d= 0,ls=0.0,diis 2 -390.2134923243 -3.31D-03 3.77D-04 8.94D-04 34.8 + d= 0,ls=0.0,diis 2 -390.2134952984 -3.31D-03 3.77D-04 8.94D-04 12.8 3.59D-04 8.63D-04 - Alternative 1 - -atmefc- energy = 0.365507072724 - -elcefc- energy = -0.462565340773 - -efcefc- energy = 0.048529134024 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048529134024 - -allefc- energy = -0.097058268049 -0.097058268049 - -ecos - energy = 0.414036206748 - Alternative 2 - -atmefc- energy = 0.365507072724 - -elcefc- energy = -0.462565340773 - -allefc- energy = -0.097058268049 - -solnrg- energy = -0.048529134024 - -ecos - energy = 0.414036206748 - d= 0,ls=0.0,diis 3 -390.2137252749 -2.33D-04 1.46D-04 3.55D-04 35.1 + d= 0,ls=0.0,diis 3 -390.2137282449 -2.33D-04 1.46D-04 3.55D-04 12.9 1.42D-04 3.50D-04 - Alternative 1 - -atmefc- energy = 0.367707403799 - -elcefc- energy = -0.465426268773 - -efcefc- energy = 0.048859432487 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048859432487 - -allefc- energy = -0.097718864974 -0.097718864974 - -ecos - energy = 0.416566836286 - Alternative 2 - -atmefc- energy = 0.367707403799 - -elcefc- energy = -0.465426268773 - -allefc- energy = -0.097718864974 - -solnrg- energy = -0.048859432487 - -ecos - energy = 0.416566836286 - d= 0,ls=0.0,diis 4 -390.2138446940 -1.19D-04 4.57D-05 4.12D-05 35.3 + d= 0,ls=0.0,diis 4 -390.2138476689 -1.19D-04 4.57D-05 4.12D-05 12.9 4.53D-05 4.04D-05 - Alternative 1 - -atmefc- energy = 0.368184951279 - -elcefc- energy = -0.466046042814 - -efcefc- energy = 0.048930545767 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048930545767 - -allefc- energy = -0.097861091535 -0.097861091535 - -ecos - energy = 0.417115497047 - Alternative 2 - -atmefc- energy = 0.368184951279 - -elcefc- energy = -0.466046042814 - -allefc- energy = -0.097861091535 - -solnrg- energy = -0.048930545767 - -ecos - energy = 0.417115497047 - d= 0,ls=0.0,diis 5 -390.2138613434 -1.66D-05 1.02D-05 1.12D-06 35.6 + d= 0,ls=0.0,diis 5 -390.2138643191 -1.67D-05 1.02D-05 1.12D-06 13.0 8.96D-06 9.41D-07 - Alternative 1 - -atmefc- energy = 0.367738367264 - -elcefc- energy = -0.465622573274 - -efcefc- energy = 0.048942103005 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048942103005 - -allefc- energy = -0.097884206010 -0.097884206010 - -ecos - energy = 0.416680470269 - Alternative 2 - -atmefc- energy = 0.367738367264 - -elcefc- energy = -0.465622573274 - -allefc- energy = -0.097884206010 - -solnrg- energy = -0.048942103005 - -ecos - energy = 0.416680470269 - d= 0,ls=0.0,diis 6 -390.2138618693 -5.26D-07 1.48D-06 1.85D-08 35.8 + d= 0,ls=0.0,diis 6 -390.2138648450 -5.26D-07 1.48D-06 1.85D-08 13.1 1.66D-06 1.97D-08 - Total DFT energy = -390.213861869311 - One electron energy = -877.877739558473 - Coulomb energy = 361.408736267684 - Exchange-Corr. energy = -43.337637521947 - Nuclear repulsion energy = 169.176098473156 + Total DFT energy = -390.213864844987 + One electron energy = -877.877356013704 + Coulomb energy = 361.408537621322 + Exchange-Corr. energy = -43.337627736147 + Nuclear repulsion energy = 169.175908226686 - COSMO energy = 0.416680470269 + COSMO energy = 0.416673056856 - Numeric. integr. density = 40.999998655967 + Numeric. integr. density = 41.000002939035 - Total iterative time = 3.1s + Total iterative time = 1.1s COSMO solvation results ----------------------- - gas phase energy = -390.168341022644 - sol phase energy = -390.213861869311 - (electrostatic) solvation energy = 0.045520846667 ( 28.56 kcal/mol) - + gas phase energy = -390.168344527797 + sol phase energy = -390.213864844987 + (electrostatic) solvation energy = 0.045520317191 ( 28.56 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844480D+01 Symmetry=a1 - MO Center= -1.4D-23, -2.2D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.5D-23, -2.3D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909415D+01 Symmetry=b2 - MO Center= -4.0D-18, 2.4D-10, -4.0D-03, r^2= 1.3D+00 + MO Center= -3.0D-35, -6.8D-17, -4.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703709 2 O s 33 -0.703709 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909408D+01 Symmetry=a1 - MO Center= 1.4D-28, -2.4D-10, -4.0D-03, r^2= 1.3D+00 + MO Center= -5.4D-21, -4.3D-16, -4.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027556D+01 Symmetry=a1 - MO Center= 1.5D-20, -2.6D-17, 6.0D-01, r^2= 2.8D-02 + MO Center= 4.5D-20, -1.1D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995136 4 C s 48 0.036601 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019456D+01 Symmetry=a1 - MO Center= 8.9D-21, 5.0D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 2.2D-21, -5.4D-19, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994985 5 C s 62 0.035523 5 C s - - Vector 6 Occ=1.000000D+00 E=-2.182233D+00 Symmetry=a1 - MO Center= 1.3D-17, -2.5D-18, -2.0D+00, r^2= 2.1D-01 + + Vector 6 Occ=1.000000D+00 E=-2.182232D+00 Symmetry=a1 + MO Center= -1.3D-17, 1.2D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.026780 1 Na s 1 -0.246127 1 Na s - + 2 1.026779 1 Na s 1 -0.246127 1 Na s + Vector 7 Occ=1.000000D+00 E=-1.114984D+00 Symmetry=a1 - MO Center= -6.1D-13, 1.5D-15, -2.0D+00, r^2= 3.3D-01 + MO Center= 5.1D-13, -7.0D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.983711 1 Na pz 24 0.041112 2 O s - 38 0.041112 3 O s 20 0.036200 2 O s + 5 0.983711 1 Na pz 24 0.041111 2 O s + 38 0.041111 3 O s 20 0.036200 2 O s 34 0.036200 3 O s 48 0.028884 4 C s - - Vector 8 Occ=1.000000D+00 E=-1.114984D+00 Symmetry=b1 - MO Center= 6.1D-13, -9.3D-18, -2.0D+00, r^2= 2.4D-01 + + Vector 8 Occ=1.000000D+00 E=-1.114983D+00 Symmetry=b1 + MO Center= -5.1D-13, 3.0D-18, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996054 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.114034D+00 Symmetry=b2 - MO Center= -7.1D-17, -1.0D-15, -2.0D+00, r^2= 2.4D-01 + + Vector 9 Occ=1.000000D+00 E=-1.114033D+00 Symmetry=b2 + MO Center= -2.6D-17, 3.8D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995036 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.023972D+00 Symmetry=a1 - MO Center= -1.0D-16, 1.7D-14, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.023968D+00 Symmetry=a1 + MO Center= -2.7D-17, -3.7D-15, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.280365 2 O s 34 0.280365 3 O s - 24 0.273490 2 O s 38 0.273490 3 O s - 48 0.255955 4 C s 5 -0.153592 1 Na pz - 47 -0.133367 4 C s 19 -0.129604 2 O s - 33 -0.129604 3 O s 22 0.098652 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.330209D-01 Symmetry=b2 - MO Center= -1.9D-15, -1.6D-14, 1.5D-01, r^2= 1.4D+00 + 20 0.280366 2 O s 34 0.280366 3 O s + 24 0.273492 2 O s 38 0.273492 3 O s + 48 0.255954 4 C s 5 -0.153592 1 Na pz + 47 -0.133366 4 C s 19 -0.129605 2 O s + 33 -0.129605 3 O s 22 0.098652 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.330189D-01 Symmetry=b2 + MO Center= -8.1D-16, 2.8D-15, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.337171 2 O s 38 -0.337171 3 O s - 20 0.331736 2 O s 34 -0.331736 3 O s - 50 -0.255754 4 C py 19 -0.151904 2 O s - 33 0.151904 3 O s 22 0.076064 2 O py - 36 0.076064 3 O py 23 0.050869 2 O pz - - Vector 12 Occ=1.000000D+00 E=-7.156636D-01 Symmetry=a1 - MO Center= -1.2D-16, 4.7D-17, 1.7D+00, r^2= 1.3D+00 + 24 0.337173 2 O s 38 -0.337173 3 O s + 20 0.331737 2 O s 34 -0.331737 3 O s + 50 -0.255749 4 C py 19 -0.151905 2 O s + 33 0.151905 3 O s 22 0.076063 2 O py + 36 0.076063 3 O py 23 0.050868 2 O pz + + Vector 12 Occ=1.000000D+00 E=-7.156646D-01 Symmetry=a1 + MO Center= -6.6D-17, 6.0D-16, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.376869 5 C s 66 0.373975 5 C s - 51 0.213156 4 C pz 61 -0.191785 5 C s - 48 0.121792 4 C s 75 0.120415 6 H s - 77 0.120415 7 H s 24 -0.114545 2 O s - 38 -0.114545 3 O s 20 -0.096500 2 O s - - Vector 13 Occ=1.000000D+00 E=-5.114744D-01 Symmetry=a1 - MO Center= -5.7D-17, -2.6D-15, 1.2D+00, r^2= 2.7D+00 + 51 0.213154 4 C pz 61 -0.191785 5 C s + 48 0.121794 4 C s 75 0.120415 6 H s + 77 0.120415 7 H s 24 -0.114546 2 O s + 38 -0.114546 3 O s 20 -0.096501 2 O s + + Vector 13 Occ=1.000000D+00 E=-5.114759D-01 Symmetry=a1 + MO Center= 7.8D-19, 4.3D-16, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.313381 5 C pz 48 -0.269790 4 C s - 52 -0.237360 4 C s 24 0.218890 2 O s - 38 0.218890 3 O s 20 0.142854 2 O s - 34 0.142854 3 O s 66 0.134994 5 C s + 65 0.313380 5 C pz 48 -0.269792 4 C s + 52 -0.237364 4 C s 24 0.218891 2 O s + 38 0.218891 3 O s 20 0.142855 2 O s + 34 0.142855 3 O s 66 0.134994 5 C s 75 0.133621 6 H s 77 0.133621 7 H s - - Vector 14 Occ=1.000000D+00 E=-4.446786D-01 Symmetry=b2 - MO Center= 1.3D-32, 2.3D-15, 1.4D+00, r^2= 2.7D+00 + + Vector 14 Occ=1.000000D+00 E=-4.446793D-01 Symmetry=b2 + MO Center= 1.8D-31, 7.5D-16, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.377362 5 C py 50 0.213728 4 C py - 75 -0.182411 6 H s 77 0.182411 7 H s - 68 0.173552 5 C py 23 -0.164101 2 O pz - 37 0.164101 3 O pz 24 0.161449 2 O s - 38 -0.161449 3 O s 22 -0.120819 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.348431D-01 Symmetry=a1 - MO Center= -1.5D-15, 9.8D-16, 5.2D-01, r^2= 2.4D+00 + 64 0.377365 5 C py 50 0.213726 4 C py + 75 -0.182412 6 H s 77 0.182412 7 H s + 68 0.173553 5 C py 23 -0.164098 2 O pz + 37 0.164098 3 O pz 24 0.161446 2 O s + 38 -0.161446 3 O s 22 -0.120817 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.348426D-01 Symmetry=a1 + MO Center= -2.2D-18, -2.8D-16, 5.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.342008 4 C pz 22 -0.304382 2 O py - 36 0.304382 3 O py 65 -0.234518 5 C pz - 24 0.205543 2 O s 38 0.205543 3 O s - 26 -0.177323 2 O py 40 0.177323 3 O py - 69 -0.128300 5 C pz 20 0.113314 2 O s - - Vector 16 Occ=1.000000D+00 E=-4.057111D-01 Symmetry=b1 - MO Center= 1.6D-15, -3.6D-15, 4.2D-01, r^2= 1.7D+00 + 51 0.342010 4 C pz 22 -0.304381 2 O py + 36 0.304381 3 O py 65 -0.234522 5 C pz + 24 0.205540 2 O s 38 0.205540 3 O s + 26 -0.177322 2 O py 40 0.177322 3 O py + 69 -0.128302 5 C pz 20 0.113312 2 O s + + Vector 16 Occ=1.000000D+00 E=-4.057090D-01 Symmetry=b1 + MO Center= 4.6D-17, 9.1D-16, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.365573 4 C px 21 0.302978 2 O px - 35 0.302978 3 O px 25 0.187218 2 O px - 39 0.187218 3 O px 53 0.187990 4 C px - 63 0.173599 5 C px 67 0.105555 5 C px - + 49 0.365572 4 C px 21 0.302977 2 O px + 35 0.302977 3 O px 25 0.187218 2 O px + 39 0.187218 3 O px 53 0.187991 4 C px + 63 0.173602 5 C px 67 0.105557 5 C px + Vector 17 Occ=1.000000D+00 E=-3.877207D-01 Symmetry=b2 - MO Center= -2.9D-16, 1.4D-15, 8.0D-01, r^2= 3.1D+00 + MO Center= -1.3D-16, 8.7D-16, 8.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.298705 4 C py 64 -0.268326 5 C py - 22 -0.254960 2 O py 36 -0.254960 3 O py - 23 -0.193891 2 O pz 37 0.193891 3 O pz - 75 0.154914 6 H s 77 -0.154914 7 H s - 26 -0.153473 2 O py 40 -0.153473 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.652252D-01 Symmetry=a1 - MO Center= 1.1D-16, 1.4D-14, 2.2D-01, r^2= 2.3D+00 + 50 0.298707 4 C py 64 -0.268322 5 C py + 22 -0.254962 2 O py 36 -0.254962 3 O py + 23 -0.193892 2 O pz 37 0.193892 3 O pz + 75 0.154912 6 H s 77 -0.154912 7 H s + 26 -0.153474 2 O py 40 -0.153474 3 O py + + Vector 18 Occ=1.000000D+00 E=-2.652256D-01 Symmetry=a1 + MO Center= -8.1D-17, 1.3D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403725 2 O pz 37 0.403725 3 O pz - 27 0.281550 2 O pz 41 0.281550 3 O pz - 65 0.238728 5 C pz 66 -0.232392 5 C s - 6 -0.182515 1 Na s 51 -0.128281 4 C pz - 69 0.109454 5 C pz 76 0.100533 6 H s - - Vector 19 Occ=1.000000D+00 E=-2.624039D-01 Symmetry=a2 - MO Center= 2.3D-15, 1.1D-14, 7.6D-03, r^2= 1.8D+00 + 23 0.403726 2 O pz 37 0.403726 3 O pz + 27 0.281551 2 O pz 41 0.281551 3 O pz + 65 0.238724 5 C pz 66 -0.232389 5 C s + 6 -0.182515 1 Na s 51 -0.128279 4 C pz + 69 0.109451 5 C pz 76 0.100532 6 H s + + Vector 19 Occ=1.000000D+00 E=-2.624042D-01 Symmetry=a2 + MO Center= 3.4D-15, -5.4D-15, 7.5D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456684 2 O px 35 -0.456684 3 O px 25 0.356786 2 O px 39 -0.356786 3 O px - 56 -0.040926 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.414651D-01 Symmetry=b2 - MO Center= -2.2D-16, -1.7D-14, 9.0D-02, r^2= 2.1D+00 + 56 -0.040925 4 C d -2 + + Vector 20 Occ=1.000000D+00 E=-2.414663D-01 Symmetry=b2 + MO Center= -2.5D-15, -1.5D-14, 9.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.336213 2 O pz 37 0.336213 3 O pz - 22 0.321184 2 O py 36 0.321184 3 O py - 26 0.259144 2 O py 40 0.259144 3 O py + 22 0.321183 2 O py 36 0.321183 3 O py + 26 0.259143 2 O py 40 0.259143 3 O py 27 -0.228166 2 O pz 41 0.228166 3 O pz - 54 0.148875 4 C py 64 -0.074383 5 C py - - Vector 21 Occ=1.000000D+00 E=-2.314066D-01 Symmetry=b1 - MO Center= -1.0D-16, -8.3D-15, 1.6D+00, r^2= 1.9D+00 + 54 0.148873 4 C py 64 -0.074382 5 C py + + Vector 21 Occ=1.000000D+00 E=-2.314074D-01 Symmetry=b1 + MO Center= 2.1D-17, 4.5D-15, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.549736 5 C px 67 0.470024 5 C px - 21 -0.208352 2 O px 35 -0.208352 3 O px - 25 -0.155933 2 O px 39 -0.155933 3 O px - 7 -0.044012 1 Na px 59 -0.031778 4 C d 1 - 49 0.030594 4 C px - - Vector 22 Occ=0.000000D+00 E=-4.116987D-03 Symmetry=a1 - MO Center= 3.7D-15, 4.1D-15, -2.3D+00, r^2= 9.0D+00 + 63 0.549734 5 C px 67 0.470022 5 C px + 21 -0.208354 2 O px 35 -0.208354 3 O px + 25 -0.155935 2 O px 39 -0.155935 3 O px + 7 -0.044013 1 Na px 59 -0.031778 4 C d 1 + 49 0.030595 4 C px + + Vector 22 Occ=0.000000D+00 E=-4.116950D-03 Symmetry=a1 + MO Center= 5.0D-15, -1.3D-13, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141916 1 Na s 2 -0.199625 1 Na s - 66 -0.189333 5 C s 24 -0.130590 2 O s - 38 -0.130590 3 O s 9 -0.111154 1 Na pz - 6 -0.093110 1 Na s 23 0.067490 2 O pz - 37 0.067490 3 O pz 20 -0.059477 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.857602D-02 Symmetry=b1 - MO Center= -3.3D-15, 5.0D-16, -2.0D+00, r^2= 1.4D+01 + 10 1.141920 1 Na s 2 -0.199624 1 Na s + 66 -0.189334 5 C s 24 -0.130592 2 O s + 38 -0.130592 3 O s 9 -0.111154 1 Na pz + 6 -0.093115 1 Na s 23 0.067489 2 O pz + 37 0.067489 3 O pz 20 -0.059478 2 O s + + Vector 23 Occ=0.000000D+00 E= 2.857601D-02 Symmetry=b1 + MO Center= -4.9D-15, -1.5D-17, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.022718 1 Na px 49 -0.150177 4 C px - 53 -0.149664 4 C px 3 -0.058906 1 Na px - 67 0.052203 5 C px 7 -0.030179 1 Na px - - Vector 24 Occ=0.000000D+00 E= 2.916757D-02 Symmetry=b2 - MO Center= 4.3D-17, -4.3D-15, -2.1D+00, r^2= 1.5D+01 + 11 1.022716 1 Na px 49 -0.150184 4 C px + 53 -0.149671 4 C px 3 -0.058906 1 Na px + 67 0.052207 5 C px 7 -0.030179 1 Na px + + Vector 24 Occ=0.000000D+00 E= 2.916759D-02 Symmetry=b2 + MO Center= 6.3D-17, 1.3D-13, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086561 1 Na py 24 0.112660 2 O s - 38 -0.112660 3 O s 8 -0.090312 1 Na py - 50 0.052856 4 C py 26 -0.050134 2 O py - 40 -0.050134 3 O py 4 -0.049044 1 Na py - 20 0.047961 2 O s 22 -0.047730 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.526180D-02 Symmetry=a1 - MO Center= -8.2D-16, -1.7D-16, -1.7D+00, r^2= 1.6D+01 + 12 1.086563 1 Na py 24 0.112662 2 O s + 38 -0.112662 3 O s 8 -0.090313 1 Na py + 50 0.052857 4 C py 26 -0.050134 2 O py + 40 -0.050134 3 O py 4 -0.049043 1 Na py + 20 0.047962 2 O s 22 -0.047730 2 O py + + Vector 25 Occ=0.000000D+00 E= 3.526164D-02 Symmetry=a1 + MO Center= -2.2D-18, -2.2D-16, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.224640 1 Na pz 10 0.454212 1 Na s - 6 -0.356165 1 Na s 66 -0.248824 5 C s - 9 -0.231277 1 Na pz 24 -0.178211 2 O s - 38 -0.178211 3 O s 55 -0.112372 4 C pz - 52 -0.097881 4 C s 76 0.093730 6 H s - - Vector 26 Occ=0.000000D+00 E= 8.311683D-02 Symmetry=b1 - MO Center= -1.3D-16, -2.7D-16, 5.3D-01, r^2= 2.6D+00 + 13 1.224640 1 Na pz 10 0.454211 1 Na s + 6 -0.356166 1 Na s 66 -0.248824 5 C s + 9 -0.231279 1 Na pz 24 -0.178213 2 O s + 38 -0.178213 3 O s 55 -0.112378 4 C pz + 52 -0.097875 4 C s 76 0.093729 6 H s + + Vector 26 Occ=0.000000D+00 E= 8.311215D-02 Symmetry=b1 + MO Center= 1.0D-14, -3.9D-16, 5.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.635785 4 C px 49 0.576054 4 C px - 67 -0.356387 5 C px 25 -0.342115 2 O px - 39 -0.342115 3 O px 21 -0.298537 2 O px - 35 -0.298537 3 O px 11 0.247992 1 Na px - 63 -0.230198 5 C px 7 -0.152392 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.325262D-01 Symmetry=a1 - MO Center= 8.2D-16, 6.7D-15, -3.0D+00, r^2= 9.5D+00 + 53 0.635776 4 C px 49 0.576052 4 C px + 67 -0.356386 5 C px 25 -0.342110 2 O px + 39 -0.342110 3 O px 21 -0.298536 2 O px + 35 -0.298536 3 O px 11 0.247998 1 Na px + 63 -0.230200 5 C px 7 -0.152382 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.325266D-01 Symmetry=a1 + MO Center= -6.2D-15, 1.6D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.980739 1 Na s 10 -1.705472 1 Na s - 9 -0.422746 1 Na pz 13 0.369643 1 Na pz - 66 0.130399 5 C s 76 -0.093269 6 H s - 78 -0.093269 7 H s 5 0.075576 1 Na pz - 23 0.074822 2 O pz 37 0.074822 3 O pz - + 6 1.980733 1 Na s 10 -1.705467 1 Na s + 9 -0.422757 1 Na pz 13 0.369648 1 Na pz + 66 0.130404 5 C s 76 -0.093269 6 H s + 78 -0.093269 7 H s 5 0.075578 1 Na pz + 23 0.074823 2 O pz 37 0.074823 3 O pz + Vector 28 Occ=0.000000D+00 E= 1.503467D-01 Symmetry=a1 - MO Center= -2.2D-16, -2.1D-14, 2.4D+00, r^2= 4.6D+00 + MO Center= -6.6D-16, 7.0D-17, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.827164 5 C s 76 -1.409401 6 H s - 78 -1.409401 7 H s 69 0.691194 5 C pz + 66 1.827171 5 C s 76 -1.409403 6 H s + 78 -1.409403 7 H s 69 0.691191 5 C pz 10 0.377938 1 Na s 13 0.252429 1 Na pz - 65 0.245650 5 C pz 6 -0.228545 1 Na s - 62 0.175238 5 C s 61 -0.121314 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.678479D-01 Symmetry=b2 - MO Center= 1.0D-17, 1.2D-14, 9.4D-01, r^2= 9.5D+00 + 65 0.245648 5 C pz 6 -0.228542 1 Na s + 62 0.175239 5 C s 61 -0.121314 5 C s + + Vector 29 Occ=0.000000D+00 E= 1.678475D-01 Symmetry=b2 + MO Center= 9.2D-17, 1.9D-15, 9.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.267990 6 H s 78 -1.267990 7 H s - 68 1.153110 5 C py 8 0.851813 1 Na py - 12 -0.485187 1 Na py 64 0.333000 5 C py - 54 -0.151744 4 C py 4 -0.134406 1 Na py - 50 0.106302 4 C py 24 0.067118 2 O s - + 76 1.268003 6 H s 78 -1.268003 7 H s + 68 1.153119 5 C py 8 0.851796 1 Na py + 12 -0.485176 1 Na py 64 0.333002 5 C py + 54 -0.151735 4 C py 4 -0.134403 1 Na py + 50 0.106308 4 C py 24 0.067125 2 O s + Vector 30 Occ=0.000000D+00 E= 1.771898D-01 Symmetry=b1 - MO Center= -4.6D-16, -7.7D-17, -2.0D+00, r^2= 7.8D+00 + MO Center= -1.6D-15, 2.0D-15, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.380638 1 Na px 11 -0.861970 1 Na px - 3 -0.222582 1 Na px 25 -0.092897 2 O px - 39 -0.092897 3 O px 21 -0.089805 2 O px - 35 -0.089805 3 O px 53 0.060264 4 C px - 63 0.040635 5 C px 49 0.027953 4 C px - - Vector 31 Occ=0.000000D+00 E= 1.994429D-01 Symmetry=b2 - MO Center= 1.5D-16, 6.8D-15, -4.9D-01, r^2= 1.1D+01 + 7 1.380640 1 Na px 11 -0.861971 1 Na px + 3 -0.222582 1 Na px 25 -0.092895 2 O px + 39 -0.092895 3 O px 21 -0.089803 2 O px + 35 -0.089803 3 O px 53 0.060255 4 C px + 63 0.040637 5 C px 49 0.027947 4 C px + + Vector 31 Occ=0.000000D+00 E= 1.994433D-01 Symmetry=b2 + MO Center= -6.5D-16, 2.6D-15, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.165142 1 Na py 76 -1.026133 6 H s - 78 1.026133 7 H s 68 -0.908363 5 C py - 12 -0.698689 1 Na py 64 -0.273908 5 C py - 4 -0.176180 1 Na py 54 0.169061 4 C py + 8 1.165158 1 Na py 76 -1.026113 6 H s + 78 1.026113 7 H s 68 -0.908343 5 C py + 12 -0.698696 1 Na py 64 -0.273902 5 C py + 4 -0.176182 1 Na py 54 0.169052 4 C py 24 0.162799 2 O s 38 -0.162799 3 O s - + Vector 32 Occ=0.000000D+00 E= 2.326378D-01 Symmetry=a1 - MO Center= -4.0D-16, -7.3D-15, -1.0D+00, r^2= 8.1D+00 + MO Center= -8.7D-16, -1.0D-14, -1.0D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.485826 1 Na pz 52 1.271692 4 C s - 66 -1.194417 5 C s 69 0.893270 5 C pz - 6 0.887687 1 Na s 55 0.854546 4 C pz - 13 -0.732730 1 Na pz 10 -0.503445 1 Na s - 24 -0.332628 2 O s 38 -0.332628 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.807514D-01 Symmetry=a1 - MO Center= 1.4D-17, -1.3D-16, 9.6D-01, r^2= 5.3D+00 + 9 1.485808 1 Na pz 52 1.271790 4 C s + 66 -1.194463 5 C s 69 0.893325 5 C pz + 6 0.887698 1 Na s 55 0.854575 4 C pz + 13 -0.732724 1 Na pz 10 -0.503457 1 Na s + 24 -0.332647 2 O s 38 -0.332647 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.807489D-01 Symmetry=a1 + MO Center= -2.0D-15, -1.3D-16, 9.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.933758 4 C s 69 1.940352 5 C pz - 66 -1.533720 5 C s 55 1.154843 4 C pz - 9 -0.652175 1 Na pz 6 -0.382763 1 Na s - 76 -0.369444 6 H s 78 -0.369444 7 H s - 27 -0.355626 2 O pz 41 -0.355626 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.716382D-01 Symmetry=a1 - MO Center= 2.0D-16, -6.0D-14, -4.6D-02, r^2= 3.7D+00 + 52 2.933693 4 C s 69 1.940276 5 C pz + 66 -1.533620 5 C s 55 1.154752 4 C pz + 9 -0.652238 1 Na pz 6 -0.382806 1 Na s + 76 -0.369447 6 H s 78 -0.369447 7 H s + 27 -0.355624 2 O pz 41 -0.355624 3 O pz + + Vector 34 Occ=0.000000D+00 E= 3.716319D-01 Symmetry=a1 + MO Center= -4.9D-15, -8.3D-14, -4.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.945748 4 C pz 52 -1.418456 4 C s - 24 1.035304 2 O s 38 1.035304 3 O s - 66 -1.037968 5 C s 69 1.006210 5 C pz - 26 0.764934 2 O py 40 -0.764934 3 O py - 51 0.416914 4 C pz 10 0.303252 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.829601D-01 Symmetry=b2 - MO Center= 4.2D-17, 7.5D-14, 6.1D-01, r^2= 4.7D+00 + 55 1.945768 4 C pz 52 -1.418277 4 C s + 24 1.035252 2 O s 38 1.035252 3 O s + 66 -1.038023 5 C s 69 1.006296 5 C pz + 26 0.764921 2 O py 40 -0.764921 3 O py + 51 0.416951 4 C pz 10 0.303249 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.829575D-01 Symmetry=b2 + MO Center= -7.2D-17, 9.8D-14, 6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.585791 4 C py 24 1.554141 2 O s - 38 -1.554141 3 O s 68 -0.991923 5 C py - 76 -0.777828 6 H s 78 0.777828 7 H s - 26 0.495658 2 O py 40 0.495658 3 O py - 27 0.465811 2 O pz 41 -0.465811 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.133580D-01 Symmetry=a2 - MO Center= -2.2D-16, 1.0D-15, -2.0D+00, r^2= 2.8D+00 + 54 2.585751 4 C py 24 1.554109 2 O s + 38 -1.554109 3 O s 68 -0.991924 5 C py + 76 -0.777840 6 H s 78 0.777840 7 H s + 26 0.495662 2 O py 40 0.495662 3 O py + 27 0.465808 2 O pz 41 -0.465808 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.133583D-01 Symmetry=a2 + MO Center= 8.0D-16, -8.2D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.996818 1 Na d -2 21 0.094632 2 O px - 35 -0.094632 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.169316D-01 Symmetry=b1 - MO Center= -3.1D-15, 3.1D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.996819 1 Na d -2 21 0.094633 2 O px + 35 -0.094633 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.169323D-01 Symmetry=b1 + MO Center= 1.0D-15, 3.5D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961906 1 Na d 1 53 -0.249671 4 C px - 49 0.219988 4 C px 21 0.137790 2 O px - 35 0.137790 3 O px 25 0.096257 2 O px - 39 0.096257 3 O px 67 0.073916 5 C px - 63 -0.035033 5 C px 31 -0.029227 2 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.200941D-01 Symmetry=a1 - MO Center= 3.6D-15, -9.1D-15, -1.6D+00, r^2= 4.1D+00 + 17 0.961908 1 Na d 1 53 -0.249664 4 C px + 49 0.219990 4 C px 21 0.137789 2 O px + 35 0.137789 3 O px 25 0.096258 2 O px + 39 0.096258 3 O px 67 0.073914 5 C px + 63 -0.035034 5 C px 31 -0.029227 2 O d 1 + + Vector 38 Occ=0.000000D+00 E= 4.200937D-01 Symmetry=a1 + MO Center= 4.0D-15, -4.1D-15, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.922733 1 Na d 2 55 0.731329 4 C pz - 69 0.684600 5 C pz 66 -0.539787 5 C s - 24 0.326521 2 O s 38 0.326521 3 O s - 51 0.254222 4 C pz 26 0.245327 2 O py - 40 -0.245327 3 O py 16 0.242556 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.373696D-01 Symmetry=b2 - MO Center= 2.6D-17, -2.3D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.922742 1 Na d 2 55 0.731223 4 C pz + 69 0.684564 5 C pz 66 -0.539744 5 C s + 24 0.326445 2 O s 38 0.326445 3 O s + 51 0.254203 4 C pz 26 0.245274 2 O py + 40 -0.245274 3 O py 16 0.242576 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.373720D-01 Symmetry=b2 + MO Center= -2.3D-16, -2.1D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.157032 1 Na d -1 54 -1.021459 4 C py - 8 0.408509 1 Na py 27 -0.405782 2 O pz - 41 0.405782 3 O pz 24 -0.268374 2 O s - 38 0.268374 3 O s 23 -0.246190 2 O pz - 37 0.246190 3 O pz 76 0.229978 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.383883D-01 Symmetry=b1 - MO Center= 1.1D-16, 8.0D-17, 1.9D+00, r^2= 2.5D+00 + 15 1.157045 1 Na d -1 54 -1.021354 4 C py + 8 0.408528 1 Na py 27 -0.405778 2 O pz + 41 0.405778 3 O pz 24 -0.268306 2 O s + 38 0.268306 3 O s 23 -0.246192 2 O pz + 37 0.246192 3 O pz 76 0.229970 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.383880D-01 Symmetry=b1 + MO Center= -6.5D-16, -1.1D-16, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 -1.015450 5 C px 63 0.981159 5 C px - 49 0.362190 4 C px 53 -0.244100 4 C px - 11 0.148425 1 Na px 17 -0.090029 1 Na d 1 + 67 -1.015452 5 C px 63 0.981160 5 C px + 49 0.362189 4 C px 53 -0.244096 4 C px + 11 0.148426 1 Na px 17 -0.090028 1 Na d 1 7 -0.062347 1 Na px 21 0.048683 2 O px 35 0.048683 3 O px 73 0.028042 5 C d 1 - - Vector 41 Occ=0.000000D+00 E= 5.616025D-01 Symmetry=a1 - MO Center= -2.8D-16, 3.1D-14, -1.0D+00, r^2= 4.7D+00 + + Vector 41 Occ=0.000000D+00 E= 5.616038D-01 Symmetry=a1 + MO Center= -3.1D-17, 2.8D-14, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.090348 1 Na d 0 9 0.954422 1 Na pz - 69 0.818928 5 C pz 6 0.725347 1 Na s - 55 0.570801 4 C pz 48 -0.407518 4 C s - 18 -0.362462 1 Na d 2 52 0.300595 4 C s - 66 -0.296120 5 C s 27 0.291524 2 O pz - - Vector 42 Occ=0.000000D+00 E= 5.851197D-01 Symmetry=a1 - MO Center= -6.2D-17, 6.3D-15, 1.7D+00, r^2= 2.8D+00 + 16 1.090340 1 Na d 0 9 0.954440 1 Na pz + 69 0.819011 5 C pz 6 0.725377 1 Na s + 55 0.570827 4 C pz 48 -0.407536 4 C s + 18 -0.362471 1 Na d 2 52 0.300748 4 C s + 66 -0.296144 5 C s 27 0.291514 2 O pz + + Vector 42 Occ=0.000000D+00 E= 5.851174D-01 Symmetry=a1 + MO Center= 3.4D-15, 4.5D-15, 1.7D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.439974 5 C pz 52 1.074355 4 C s - 65 -0.820993 5 C pz 51 -0.596716 4 C pz - 55 0.587099 4 C pz 75 -0.302618 6 H s - 77 -0.302618 7 H s 16 -0.227475 1 Na d 0 - 66 -0.193808 5 C s 76 -0.141274 6 H s - - Vector 43 Occ=0.000000D+00 E= 6.424159D-01 Symmetry=b2 - MO Center= -6.0D-17, 1.9D-14, 6.2D-01, r^2= 1.7D+00 + 69 1.439944 5 C pz 52 1.074256 4 C s + 65 -0.820989 5 C pz 51 -0.596715 4 C pz + 55 0.587095 4 C pz 75 -0.302604 6 H s + 77 -0.302604 7 H s 16 -0.227532 1 Na d 0 + 66 -0.193813 5 C s 76 -0.141273 6 H s + + Vector 43 Occ=0.000000D+00 E= 6.424071D-01 Symmetry=b2 + MO Center= -1.7D-16, -4.7D-15, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.196246 4 C py 50 -1.046985 4 C py - 24 0.433949 2 O s 38 -0.433949 3 O s - 22 -0.252175 2 O py 36 -0.252175 3 O py - 68 0.252259 5 C py 76 0.217592 6 H s - 78 -0.217592 7 H s 57 -0.131844 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.642952D-01 Symmetry=b1 - MO Center= -3.5D-16, -6.2D-16, 7.7D-01, r^2= 3.3D+00 + 54 1.196322 4 C py 50 -1.046979 4 C py + 24 0.433984 2 O s 38 -0.433984 3 O s + 22 -0.252173 2 O py 36 -0.252173 3 O py + 68 0.252240 5 C py 76 0.217568 6 H s + 78 -0.217568 7 H s 57 -0.131838 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.642963D-01 Symmetry=b1 + MO Center= 6.6D-15, -9.9D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.650567 4 C px 49 -0.916114 4 C px - 67 -0.902189 5 C px 63 0.380356 5 C px - 17 0.372666 1 Na d 1 25 -0.205109 2 O px - 39 -0.205109 3 O px 7 -0.169009 1 Na px - 28 -0.050340 2 O d -2 42 0.050340 3 O d -2 - - Vector 45 Occ=0.000000D+00 E= 6.866509D-01 Symmetry=a1 - MO Center= 2.0D-16, -2.4D-14, 1.3D+00, r^2= 3.2D+00 + 53 1.650566 4 C px 49 -0.916117 4 C px + 67 -0.902187 5 C px 63 0.380354 5 C px + 17 0.372668 1 Na d 1 25 -0.205107 2 O px + 39 -0.205107 3 O px 7 -0.169012 1 Na px + 28 -0.050339 2 O d -2 42 0.050339 3 O d -2 + + Vector 45 Occ=0.000000D+00 E= 6.866493D-01 Symmetry=a1 + MO Center= -6.5D-15, -3.3D-15, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.307835 4 C s 66 0.986731 5 C s - 48 -0.956593 4 C s 62 -0.920810 5 C s - 75 -0.426068 6 H s 77 -0.426068 7 H s - 65 0.318929 5 C pz 10 -0.274075 1 Na s - 16 -0.263218 1 Na d 0 13 -0.253369 1 Na pz - + 52 1.307883 4 C s 66 0.986737 5 C s + 48 -0.956590 4 C s 62 -0.920812 5 C s + 75 -0.426071 6 H s 77 -0.426071 7 H s + 65 0.318917 5 C pz 10 -0.274080 1 Na s + 16 -0.263229 1 Na d 0 13 -0.253372 1 Na pz + Vector 46 Occ=0.000000D+00 E= 8.311402D-01 Symmetry=b2 - MO Center= -1.3D-17, 4.2D-15, 2.0D+00, r^2= 3.0D+00 + MO Center= -5.0D-16, 1.7D-14, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.598052 5 C py 54 -2.547351 4 C py - 76 1.980233 6 H s 78 -1.980233 7 H s - 64 -1.152687 5 C py 24 -1.127892 2 O s - 38 1.127892 3 O s 27 -0.401550 2 O pz - 41 0.401550 3 O pz 26 -0.335414 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.940921D-01 Symmetry=a1 - MO Center= 1.4D-16, 1.5D-15, 6.3D-01, r^2= 4.3D+00 + 68 3.598054 5 C py 54 -2.547343 4 C py + 76 1.980243 6 H s 78 -1.980243 7 H s + 64 -1.152687 5 C py 24 -1.127879 2 O s + 38 1.127879 3 O s 27 -0.401553 2 O pz + 41 0.401553 3 O pz 26 -0.335418 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.940957D-01 Symmetry=a1 + MO Center= 1.6D-15, 4.6D-15, 6.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.611699 4 C s 55 -2.069052 4 C pz - 48 -1.187348 4 C s 9 -1.158357 1 Na pz - 24 -1.099307 2 O s 38 -1.099307 3 O s - 6 -0.936711 1 Na s 16 -0.761063 1 Na d 0 - 66 0.741071 5 C s 76 -0.636560 6 H s - - Vector 48 Occ=0.000000D+00 E= 9.352526D-01 Symmetry=a1 - MO Center= -4.6D-18, -3.2D-13, 1.5D+00, r^2= 4.7D+00 + 52 3.611728 4 C s 55 -2.068947 4 C pz + 48 -1.187362 4 C s 9 -1.158367 1 Na pz + 24 -1.099264 2 O s 38 -1.099264 3 O s + 6 -0.936725 1 Na s 16 -0.761059 1 Na d 0 + 66 0.741093 5 C s 76 -0.636606 6 H s + + Vector 48 Occ=0.000000D+00 E= 9.352530D-01 Symmetry=a1 + MO Center= -8.9D-16, -5.4D-13, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.061882 4 C pz 69 1.380008 5 C pz - 62 -1.148195 5 C s 76 -1.138020 6 H s - 78 -1.138020 7 H s 9 0.955908 1 Na pz - 6 0.823192 1 Na s 24 0.672551 2 O s - 38 0.672551 3 O s 16 0.661442 1 Na d 0 - - Vector 49 Occ=0.000000D+00 E= 9.394184D-01 Symmetry=b2 - MO Center= -1.5D-15, 2.7D-13, 7.3D-01, r^2= 5.0D+00 + 55 3.062066 4 C pz 69 1.380040 5 C pz + 62 -1.148140 5 C s 76 -1.137977 6 H s + 78 -1.137977 7 H s 9 0.956013 1 Na pz + 6 0.823295 1 Na s 24 0.672568 2 O s + 38 0.672568 3 O s 16 0.661504 1 Na d 0 + + Vector 49 Occ=0.000000D+00 E= 9.394211D-01 Symmetry=b2 + MO Center= -4.3D-16, 4.4D-13, 7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.784251 4 C py 26 0.915330 2 O py - 40 0.915330 3 O py 24 0.810447 2 O s - 38 -0.810447 3 O s 68 -0.698745 5 C py - 75 -0.540425 6 H s 77 0.540425 7 H s - 27 0.499621 2 O pz 41 -0.499621 3 O pz - - Vector 50 Occ=0.000000D+00 E= 9.567110D-01 Symmetry=a1 - MO Center= -5.9D-18, 6.5D-14, 4.6D-02, r^2= 4.2D+00 + 54 1.784263 4 C py 26 0.915325 2 O py + 40 0.915325 3 O py 24 0.810426 2 O s + 38 -0.810426 3 O s 68 -0.698770 5 C py + 75 -0.540426 6 H s 77 0.540426 7 H s + 27 0.499616 2 O pz 41 -0.499616 3 O pz + + Vector 50 Occ=0.000000D+00 E= 9.567106D-01 Symmetry=a1 + MO Center= -2.8D-15, 8.9D-14, 4.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.441874 4 C s 66 -2.121145 5 C s - 26 -1.033758 2 O py 40 1.033758 3 O py - 55 0.800106 4 C pz 62 0.627829 5 C s - 69 0.619838 5 C pz 22 0.576179 2 O py - 36 -0.576179 3 O py 24 -0.428543 2 O s - - Vector 51 Occ=0.000000D+00 E= 9.835676D-01 Symmetry=a2 - MO Center= 1.4D-15, -1.9D-14, -1.4D-02, r^2= 2.7D+00 + 52 2.441903 4 C s 66 -2.121227 5 C s + 26 -1.033765 2 O py 40 1.033765 3 O py + 55 0.800002 4 C pz 62 0.627905 5 C s + 69 0.619791 5 C pz 22 0.576177 2 O py + 36 -0.576177 3 O py 24 -0.428556 2 O s + + Vector 51 Occ=0.000000D+00 E= 9.835671D-01 Symmetry=a2 + MO Center= -6.5D-16, -1.6D-14, -1.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.803419 2 O px 39 -0.803419 3 O px - 21 -0.676817 2 O px 35 0.676817 3 O px - 14 0.215514 1 Na d -2 70 -0.050949 5 C d -2 - 28 -0.031497 2 O d -2 42 -0.031497 3 O d -2 - + 25 0.803417 2 O px 39 -0.803417 3 O px + 21 -0.676818 2 O px 35 0.676818 3 O px + 14 0.215517 1 Na d -2 70 -0.050949 5 C d -2 + 28 -0.031495 2 O d -2 42 -0.031495 3 O d -2 + Vector 52 Occ=0.000000D+00 E= 1.081744D+00 Symmetry=b2 - MO Center= 2.6D-16, 6.5D-14, 9.0D-01, r^2= 3.7D+00 + MO Center= 1.5D-15, 3.1D-14, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.353738 4 C py 68 -1.723867 5 C py - 24 0.902579 2 O s 38 -0.902579 3 O s - 75 -0.610822 6 H s 77 0.610822 7 H s - 26 -0.473814 2 O py 40 -0.473814 3 O py - 22 0.407270 2 O py 36 0.407270 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.093127D+00 Symmetry=a1 - MO Center= -1.6D-16, -7.8D-14, 1.2D+00, r^2= 3.9D+00 + 54 2.353726 4 C py 68 -1.723869 5 C py + 24 0.902570 2 O s 38 -0.902570 3 O s + 75 -0.610819 6 H s 77 0.610819 7 H s + 26 -0.473808 2 O py 40 -0.473808 3 O py + 22 0.407272 2 O py 36 0.407272 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.093124D+00 Symmetry=a1 + MO Center= -5.5D-15, -4.0D-14, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.467162 5 C s 55 -4.911374 4 C pz - 52 -3.263337 4 C s 69 -1.961013 5 C pz - 62 -1.465182 5 C s 48 1.049452 4 C s - 9 -0.851126 1 Na pz 6 -0.782050 1 Na s - 26 -0.702827 2 O py 40 0.702827 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.109372D+00 Symmetry=b1 - MO Center= 1.3D-16, 1.9D-14, -2.4D-02, r^2= 3.1D+00 + 66 6.467113 5 C s 55 -4.911318 4 C pz + 52 -3.263230 4 C s 69 -1.960989 5 C pz + 62 -1.465191 5 C s 48 1.049436 4 C s + 9 -0.851144 1 Na pz 6 -0.782074 1 Na s + 26 -0.702841 2 O py 40 0.702841 3 O py + + Vector 54 Occ=0.000000D+00 E= 1.109370D+00 Symmetry=b1 + MO Center= 4.6D-15, 1.7D-14, -2.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.059137 2 O px 39 1.059137 3 O px - 53 -0.825357 4 C px 21 -0.662196 2 O px - 35 -0.662196 3 O px 17 0.262550 1 Na d 1 - 7 -0.199418 1 Na px 67 0.146386 5 C px - 49 0.111545 4 C px 73 -0.065111 5 C d 1 - - Vector 55 Occ=0.000000D+00 E= 1.178619D+00 Symmetry=a1 - MO Center= 7.8D-18, -1.2D-14, 1.9D-01, r^2= 3.5D+00 + 25 1.059131 2 O px 39 1.059131 3 O px + 53 -0.825338 4 C px 21 -0.662195 2 O px + 35 -0.662195 3 O px 17 0.262550 1 Na d 1 + 7 -0.199421 1 Na px 67 0.146381 5 C px + 49 0.111542 4 C px 73 -0.065110 5 C d 1 + + Vector 55 Occ=0.000000D+00 E= 1.178618D+00 Symmetry=a1 + MO Center= 5.0D-16, -1.5D-14, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.843860 4 C s 27 -1.248820 2 O pz - 41 -1.248820 3 O pz 6 -0.888962 1 Na s - 9 -0.852032 1 Na pz 24 -0.698578 2 O s - 38 -0.698578 3 O s 23 0.603726 2 O pz - 37 0.603726 3 O pz 55 -0.529980 4 C pz - - Vector 56 Occ=0.000000D+00 E= 1.326338D+00 Symmetry=b2 - MO Center= -1.3D-17, 1.3D-14, -1.2D-01, r^2= 3.8D+00 + 52 1.843930 4 C s 27 -1.248824 2 O pz + 41 -1.248824 3 O pz 6 -0.888939 1 Na s + 9 -0.851996 1 Na pz 24 -0.698533 2 O s + 38 -0.698533 3 O s 23 0.603728 2 O pz + 37 0.603728 3 O pz 55 -0.529814 4 C pz + + Vector 56 Occ=0.000000D+00 E= 1.326337D+00 Symmetry=b2 + MO Center= -8.6D-18, 1.7D-14, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.417728 2 O pz 41 -1.417728 3 O pz - 54 1.163231 4 C py 8 -0.701677 1 Na py - 15 -0.670685 1 Na d -1 23 -0.650820 2 O pz - 37 0.650820 3 O pz 68 0.589203 5 C py - 24 0.436031 2 O s 38 -0.436031 3 O s - - Vector 57 Occ=0.000000D+00 E= 1.374955D+00 Symmetry=b1 - MO Center= 7.5D-17, 7.1D-14, 9.8D-01, r^2= 1.6D+00 + 27 1.417739 2 O pz 41 -1.417739 3 O pz + 54 1.163274 4 C py 8 -0.701697 1 Na py + 15 -0.670694 1 Na d -1 23 -0.650820 2 O pz + 37 0.650820 3 O pz 68 0.589169 5 C py + 24 0.436036 2 O s 38 -0.436036 3 O s + + Vector 57 Occ=0.000000D+00 E= 1.374954D+00 Symmetry=b1 + MO Center= -3.1D-17, 7.1D-14, 9.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.605503 4 C d 1 73 -0.536446 5 C d 1 - 53 0.291875 4 C px 28 0.226683 2 O d -2 - 42 -0.226683 3 O d -2 25 -0.126648 2 O px - 39 -0.126648 3 O px 17 0.118953 1 Na d 1 - 63 0.115672 5 C px 49 -0.099435 4 C px - - Vector 58 Occ=0.000000D+00 E= 1.441585D+00 Symmetry=a2 - MO Center= -3.6D-18, -1.1D-14, 4.2D-01, r^2= 1.6D+00 + 59 0.605504 4 C d 1 73 -0.536448 5 C d 1 + 53 0.291868 4 C px 28 0.226682 2 O d -2 + 42 -0.226682 3 O d -2 25 -0.126644 2 O px + 39 -0.126644 3 O px 17 0.118956 1 Na d 1 + 63 0.115672 5 C px 49 -0.099433 4 C px + + Vector 58 Occ=0.000000D+00 E= 1.441581D+00 Symmetry=a2 + MO Center= 2.4D-16, -1.2D-14, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.595070 4 C d -2 28 -0.284844 2 O d -2 - 42 -0.284844 3 O d -2 70 0.280966 5 C d -2 - 31 0.256611 2 O d 1 45 -0.256611 3 O d 1 - 25 0.140666 2 O px 39 -0.140666 3 O px - 14 0.085001 1 Na d -2 21 0.048480 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.652684D+00 Symmetry=a2 - MO Center= 3.5D-17, 6.9D-15, 1.9D+00, r^2= 1.0D+00 + 56 0.595072 4 C d -2 28 -0.284849 2 O d -2 + 42 -0.284849 3 O d -2 70 0.280961 5 C d -2 + 31 0.256608 2 O d 1 45 -0.256608 3 O d 1 + 25 0.140672 2 O px 39 -0.140672 3 O px + 14 0.085003 1 Na d -2 21 0.048473 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.652682D+00 Symmetry=a2 + MO Center= 3.3D-17, 6.5D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.953395 5 C d -2 28 0.141051 2 O d -2 - 42 0.141051 3 O d -2 56 -0.115772 4 C d -2 - 31 -0.103020 2 O d 1 45 0.103020 3 O d 1 - 21 -0.058158 2 O px 35 0.058158 3 O px - 25 0.039306 2 O px 39 -0.039306 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.728558D+00 Symmetry=a1 - MO Center= 1.4D-16, -3.9D-14, -1.4D-01, r^2= 2.9D+00 + 70 0.953397 5 C d -2 28 0.141051 2 O d -2 + 42 0.141051 3 O d -2 56 -0.115770 4 C d -2 + 31 -0.103017 2 O d 1 45 0.103017 3 O d 1 + 21 -0.058155 2 O px 35 0.058155 3 O px + 25 0.039304 2 O px 39 -0.039304 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.728556D+00 Symmetry=a1 + MO Center= 1.2D-16, -3.5D-14, -1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.387262 2 O s 38 2.387262 3 O s - 55 1.610082 4 C pz 20 -1.079826 2 O s - 34 -1.079826 3 O s 26 0.881727 2 O py - 40 -0.881727 3 O py 9 -0.872157 1 Na pz - 6 -0.822009 1 Na s 52 -0.766267 4 C s - - Vector 61 Occ=0.000000D+00 E= 1.769865D+00 Symmetry=a1 - MO Center= -3.0D-17, 7.8D-14, 6.2D-01, r^2= 2.0D+00 + 24 2.387321 2 O s 38 2.387321 3 O s + 55 1.609944 4 C pz 20 -1.079871 2 O s + 34 -1.079871 3 O s 26 0.881746 2 O py + 40 -0.881746 3 O py 9 -0.872184 1 Na pz + 6 -0.822041 1 Na s 52 -0.766448 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.769863D+00 Symmetry=a1 + MO Center= -9.5D-17, 8.3D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.631131 4 C s 66 -1.138545 5 C s - 24 -1.093977 2 O s 38 -1.093977 3 O s - 55 0.755927 4 C pz 48 -0.592369 4 C s - 20 0.536243 2 O s 34 0.536243 3 O s - 27 -0.410145 2 O pz 41 -0.410145 3 O pz - - Vector 62 Occ=0.000000D+00 E= 1.833382D+00 Symmetry=b2 - MO Center= 5.9D-18, 2.1D-13, 1.5D-01, r^2= 2.0D+00 + 52 2.630986 4 C s 66 -1.138601 5 C s + 24 -1.093727 2 O s 38 -1.093727 3 O s + 55 0.756113 4 C pz 48 -0.592410 4 C s + 20 0.536145 2 O s 34 0.536145 3 O s + 27 -0.410176 2 O pz 41 -0.410176 3 O pz + + Vector 62 Occ=0.000000D+00 E= 1.833376D+00 Symmetry=b2 + MO Center= 2.2D-17, 2.2D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.558426 2 O d 0 44 -0.558426 3 O d 0 - 68 0.487812 5 C py 57 -0.477605 4 C d -1 - 24 0.353400 2 O s 38 -0.353400 3 O s - 22 0.275273 2 O py 36 0.275273 3 O py - 15 0.262860 1 Na d -1 8 0.228229 1 Na py - - Vector 63 Occ=0.000000D+00 E= 1.856970D+00 Symmetry=a2 - MO Center= 7.9D-16, 2.0D-11, -4.0D-02, r^2= 1.9D+00 + 68 0.487972 5 C py 57 -0.477593 4 C d -1 + 24 0.353057 2 O s 38 -0.353057 3 O s + 22 0.275285 2 O py 36 0.275285 3 O py + 15 0.262834 1 Na d -1 8 0.228214 1 Na py + + Vector 63 Occ=0.000000D+00 E= 1.856969D+00 Symmetry=a2 + MO Center= 8.2D-16, 2.0D-11, -4.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.546585 2 O d 1 45 -0.546585 3 O d 1 - 28 0.453546 2 O d -2 42 0.453546 3 O d -2 - 14 0.113227 1 Na d -2 25 0.079758 2 O px - 39 -0.079758 3 O px 21 -0.052574 2 O px - 35 0.052574 3 O px - - Vector 64 Occ=0.000000D+00 E= 1.859030D+00 Symmetry=b1 - MO Center= -1.7D-17, -2.0D-11, 3.0D-01, r^2= 2.4D+00 + 31 0.546589 2 O d 1 45 -0.546589 3 O d 1 + 28 0.453542 2 O d -2 42 0.453542 3 O d -2 + 14 0.113231 1 Na d -2 25 0.079757 2 O px + 39 -0.079757 3 O px 21 -0.052573 2 O px + 35 0.052573 3 O px + + Vector 64 Occ=0.000000D+00 E= 1.859033D+00 Symmetry=b1 + MO Center= -2.2D-17, -2.0D-11, 3.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.594836 2 O d 1 45 0.594836 3 O d 1 - 73 0.438447 5 C d 1 28 0.238879 2 O d -2 - 42 -0.238879 3 O d -2 17 0.190810 1 Na d 1 - 67 0.144369 5 C px 59 0.142766 4 C d 1 - 53 -0.129951 4 C px 7 -0.125631 1 Na px - - Vector 65 Occ=0.000000D+00 E= 1.897056D+00 Symmetry=b2 - MO Center= -7.6D-16, 7.3D-14, 8.2D-02, r^2= 2.5D+00 + 31 0.594838 2 O d 1 45 0.594838 3 O d 1 + 73 0.438439 5 C d 1 28 0.238880 2 O d -2 + 42 -0.238880 3 O d -2 17 0.190814 1 Na d 1 + 67 0.144365 5 C px 59 0.142770 4 C d 1 + 53 -0.129945 4 C px 7 -0.125634 1 Na px + + Vector 65 Occ=0.000000D+00 E= 1.897048D+00 Symmetry=b2 + MO Center= -7.8D-16, 5.7D-14, 8.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.374429 4 C py 24 3.183536 2 O s - 38 -3.183536 3 O s 68 -1.540329 5 C py - 20 -1.135134 2 O s 34 1.135134 3 O s - 26 0.744612 2 O py 40 0.744612 3 O py - 76 -0.528614 6 H s 78 0.528614 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.946811D+00 Symmetry=a1 - MO Center= 1.2D-16, -7.7D-14, 4.5D-01, r^2= 2.5D+00 + 54 3.374284 4 C py 24 3.183465 2 O s + 38 -3.183465 3 O s 68 -1.540219 5 C py + 20 -1.135120 2 O s 34 1.135120 3 O s + 26 0.744595 2 O py 40 0.744595 3 O py + 76 -0.528575 6 H s 78 0.528575 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.946807D+00 Symmetry=a1 + MO Center= 1.0D-16, -6.5D-14, 4.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.328597 4 C pz 52 -1.811336 4 C s - 66 -1.066442 5 C s 24 1.051930 2 O s - 38 1.051930 3 O s 9 0.773116 1 Na pz - 6 0.714872 1 Na s 26 0.524193 2 O py - 40 -0.524193 3 O py 60 0.497727 4 C d 2 - - Vector 67 Occ=0.000000D+00 E= 1.996353D+00 Symmetry=b2 - MO Center= 8.7D-18, 1.2D-14, 3.5D-01, r^2= 2.3D+00 + 55 2.328574 4 C pz 52 -1.811358 4 C s + 66 -1.066405 5 C s 24 1.051906 2 O s + 38 1.051906 3 O s 9 0.773130 1 Na pz + 6 0.714890 1 Na s 26 0.524190 2 O py + 40 -0.524190 3 O py 60 0.497726 4 C d 2 + + Vector 67 Occ=0.000000D+00 E= 1.996346D+00 Symmetry=b2 + MO Center= 1.8D-17, 2.0D-14, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.330367 4 C py 24 1.478592 2 O s - 38 -1.478592 3 O s 68 -0.931019 5 C py - 27 0.614886 2 O pz 41 -0.614886 3 O pz - 32 0.460226 2 O d 2 46 -0.460226 3 O d 2 - 71 0.425564 5 C d -1 57 -0.412606 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.038354D+00 Symmetry=a1 - MO Center= 9.8D-17, -2.1D-13, 1.2D+00, r^2= 2.4D+00 + 54 2.330506 4 C py 24 1.478703 2 O s + 38 -1.478703 3 O s 68 -0.931107 5 C py + 27 0.614905 2 O pz 41 -0.614905 3 O pz + 32 0.460230 2 O d 2 46 -0.460230 3 O d 2 + 71 0.425561 5 C d -1 57 -0.412605 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.038351D+00 Symmetry=a1 + MO Center= 1.0D-16, -2.3D-13, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.534405 5 C s 55 -0.801375 4 C pz - 74 -0.738555 5 C d 2 24 -0.527649 2 O s - 38 -0.527649 3 O s 69 -0.455789 5 C pz - 62 -0.452089 5 C s 75 -0.417202 6 H s - 77 -0.417202 7 H s 30 -0.326887 2 O d 0 - - Vector 69 Occ=0.000000D+00 E= 2.072100D+00 Symmetry=b1 - MO Center= 4.2D-18, -2.6D-14, 8.0D-01, r^2= 2.3D+00 + 66 1.534405 5 C s 55 -0.801415 4 C pz + 74 -0.738553 5 C d 2 24 -0.527666 2 O s + 38 -0.527666 3 O s 69 -0.455785 5 C pz + 62 -0.452080 5 C s 75 -0.417202 6 H s + 77 -0.417202 7 H s 30 -0.326881 2 O d 0 + + Vector 69 Occ=0.000000D+00 E= 2.072094D+00 Symmetry=b1 + MO Center= -2.4D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.673525 5 C d 1 53 -0.592550 4 C px - 31 -0.418749 2 O d 1 45 -0.418749 3 O d 1 - 28 0.394245 2 O d -2 42 -0.394245 3 O d -2 - 25 0.314736 2 O px 39 0.314736 3 O px - 67 0.272508 5 C px 49 -0.239195 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.114455D+00 Symmetry=b2 - MO Center= -1.6D-17, 1.9D-14, 1.4D+00, r^2= 2.4D+00 + 31 -0.418746 2 O d 1 45 -0.418746 3 O d 1 + 28 0.394248 2 O d -2 42 -0.394248 3 O d -2 + 25 0.314732 2 O px 39 0.314732 3 O px + 67 0.272509 5 C px 49 -0.239185 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.114450D+00 Symmetry=b2 + MO Center= -2.4D-17, 2.1D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.125618 4 C py 24 1.581185 2 O s - 38 -1.581185 3 O s 68 -1.350831 5 C py - 71 -0.758167 5 C d -1 75 -0.641717 6 H s - 77 0.641717 7 H s 20 -0.504333 2 O s - 34 0.504333 3 O s 27 0.478979 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.190141D+00 Symmetry=a1 - MO Center= 4.8D-17, -5.2D-14, 1.3D+00, r^2= 2.0D+00 + 54 2.125600 4 C py 24 1.581172 2 O s + 38 -1.581172 3 O s 68 -1.350833 5 C py + 71 -0.758163 5 C d -1 75 -0.641718 6 H s + 77 0.641718 7 H s 20 -0.504334 2 O s + 34 0.504334 3 O s 27 0.478970 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.190135D+00 Symmetry=a1 + MO Center= 6.7D-17, -5.2D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.263392 4 C pz 69 0.761351 5 C pz - 66 -0.712900 5 C s 74 -0.585319 5 C d 2 - 72 -0.581831 5 C d 0 24 0.553821 2 O s - 38 0.553821 3 O s 60 0.506895 4 C d 2 - 48 0.356533 4 C s 51 0.340127 4 C pz - - Vector 72 Occ=0.000000D+00 E= 2.455937D+00 Symmetry=a1 - MO Center= 3.1D-16, -1.9D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.263355 4 C pz 69 0.761331 5 C pz + 66 -0.712839 5 C s 74 -0.585335 5 C d 2 + 72 -0.581819 5 C d 0 24 0.553816 2 O s + 38 0.553816 3 O s 60 0.506895 4 C d 2 + 48 0.356556 4 C s 51 0.340106 4 C pz + + Vector 72 Occ=0.000000D+00 E= 2.455930D+00 Symmetry=a1 + MO Center= 3.2D-16, -3.0D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.048843 5 C s 52 -2.519809 4 C s - 55 -2.238820 4 C pz 69 -1.463363 5 C pz - 72 0.851641 5 C d 0 60 0.628759 4 C d 2 - 58 -0.524404 4 C d 0 48 0.441136 4 C s - 51 -0.389349 4 C pz 65 -0.356844 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.496358D+00 Symmetry=b1 - MO Center= -2.1D-16, -3.7D-14, 4.8D-01, r^2= 1.7D+00 + 66 3.048868 5 C s 52 -2.519804 4 C s + 55 -2.238847 4 C pz 69 -1.463376 5 C pz + 72 0.851645 5 C d 0 60 0.628742 4 C d 2 + 58 -0.524398 4 C d 0 48 0.441150 4 C s + 51 -0.389354 4 C pz 65 -0.356840 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.496347D+00 Symmetry=b1 + MO Center= -2.1D-16, -3.4D-14, 4.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.892574 4 C d 1 28 -0.595075 2 O d -2 - 42 0.595075 3 O d -2 73 0.425161 5 C d 1 - 25 -0.292621 2 O px 39 -0.292621 3 O px - 53 0.226624 4 C px 49 0.191683 4 C px - 17 -0.069536 1 Na d 1 7 0.060206 1 Na px - - Vector 74 Occ=0.000000D+00 E= 2.665821D+00 Symmetry=a2 - MO Center= 4.6D-17, 1.8D-16, 3.2D-01, r^2= 1.6D+00 + 59 0.892569 4 C d 1 28 -0.595069 2 O d -2 + 42 0.595069 3 O d -2 73 0.425166 5 C d 1 + 25 -0.292615 2 O px 39 -0.292615 3 O px + 53 0.226615 4 C px 49 0.191671 4 C px + 17 -0.069535 1 Na d 1 7 0.060206 1 Na px + + Vector 74 Occ=0.000000D+00 E= 2.665808D+00 Symmetry=a2 + MO Center= -3.2D-17, -4.4D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.036955 4 C d -2 28 0.547670 2 O d -2 - 42 0.547670 3 O d -2 31 -0.422403 2 O d 1 - 45 0.422403 3 O d 1 25 0.252048 2 O px - 39 -0.252048 3 O px 70 -0.107868 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.810433D+00 Symmetry=b2 - MO Center= -1.8D-17, 1.5D-13, 5.3D-01, r^2= 2.1D+00 + 56 1.036944 4 C d -2 28 0.547666 2 O d -2 + 42 0.547666 3 O d -2 31 -0.422398 2 O d 1 + 45 0.422398 3 O d 1 25 0.252045 2 O px + 39 -0.252045 3 O px 70 -0.107868 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.810412D+00 Symmetry=b2 + MO Center= -2.1D-17, 1.2D-13, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.301152 2 O s 38 -2.301152 3 O s - 54 2.129170 4 C py 27 0.916603 2 O pz - 41 -0.916603 3 O pz 50 0.867587 4 C py - 20 -0.838916 2 O s 34 0.838916 3 O s - 26 0.821300 2 O py 40 0.821300 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.940246D+00 Symmetry=a1 - MO Center= -1.7D-17, -4.8D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.301094 2 O s 38 -2.301094 3 O s + 54 2.129144 4 C py 27 0.916588 2 O pz + 41 -0.916588 3 O pz 50 0.867559 4 C py + 20 -0.838901 2 O s 34 0.838901 3 O s + 26 0.821280 2 O py 40 0.821280 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.940234D+00 Symmetry=a1 + MO Center= -3.8D-19, -3.1D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.606022 4 C s 24 2.496511 2 O s - 38 2.496511 3 O s 55 1.721639 4 C pz - 26 1.440262 2 O py 40 -1.440262 3 O py - 48 -1.375919 4 C s 32 -0.720065 2 O d 2 - 46 -0.720065 3 O d 2 20 -0.714812 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.004011D+00 Symmetry=b2 - MO Center= 5.7D-17, 2.7D-13, 4.9D-01, r^2= 2.1D+00 + 52 -2.606006 4 C s 24 2.496452 2 O s + 38 2.496452 3 O s 55 1.721613 4 C pz + 26 1.440238 2 O py 40 -1.440238 3 O py + 48 -1.375826 4 C s 32 -0.720056 2 O d 2 + 46 -0.720056 3 O d 2 20 -0.714813 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.004003D+00 Symmetry=b2 + MO Center= 7.5D-17, 1.1D-13, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.874226 2 O s 38 -1.874226 3 O s - 54 1.508066 4 C py 57 -1.164571 4 C d -1 - 50 1.123441 4 C py 26 0.912018 2 O py - 40 0.912018 3 O py 32 -0.612706 2 O d 2 - 46 0.612706 3 O d 2 68 -0.574539 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.115194D+00 Symmetry=a1 - MO Center= -3.3D-17, 3.0D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.874255 2 O s 38 -1.874255 3 O s + 54 1.508128 4 C py 57 -1.164561 4 C d -1 + 50 1.123425 4 C py 26 0.912025 2 O py + 40 0.912025 3 O py 32 -0.612702 2 O d 2 + 46 0.612702 3 O d 2 68 -0.574567 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.115176D+00 Symmetry=a1 + MO Center= -3.1D-17, 3.8D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.067112 4 C s 58 -1.000799 4 C d 0 - 60 -0.914318 4 C d 2 24 -0.772840 2 O s - 38 -0.772840 3 O s 29 -0.742256 2 O d -1 - 43 0.742256 3 O d -1 27 -0.624507 2 O pz - 41 -0.624507 3 O pz 48 0.596091 4 C s - - + 52 1.067196 4 C s 58 -1.000772 4 C d 0 + 60 -0.914324 4 C d 2 24 -0.772922 2 O s + 38 -0.772922 3 O s 29 -0.742262 2 O d -1 + 43 0.742262 3 O d -1 27 -0.624507 2 O pz + 41 -0.624507 3 O pz 48 0.596101 4 C s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844480D+01 Symmetry=a1 - MO Center= -1.4D-23, 2.0D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, 5.1D-23, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909203D+01 Symmetry=b2 - MO Center= 1.2D-34, 1.0D-16, -4.0D-03, r^2= 1.3D+00 + MO Center= 2.0D-18, -4.6D-11, -4.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909196D+01 Symmetry=a1 - MO Center= -6.5D-21, 6.0D-17, -4.0D-03, r^2= 1.3D+00 + MO Center= -7.5D-21, 4.6D-11, -4.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - - Vector 4 Occ=1.000000D+00 E=-1.027667D+01 Symmetry=a1 - MO Center= 3.3D-20, -2.2D-17, 6.0D-01, r^2= 2.8D-02 + + Vector 4 Occ=1.000000D+00 E=-1.027668D+01 Symmetry=a1 + MO Center= 2.6D-20, -1.9D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995122 4 C s 48 0.036715 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018181D+01 Symmetry=a1 - MO Center= 4.7D-21, -4.4D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 7.0D-21, -3.2D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995206 5 C s 62 0.033886 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.182233D+00 Symmetry=a1 - MO Center= -2.9D-18, -2.5D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= 1.1D-17, -5.3D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026780 1 Na s 1 -0.246127 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.114955D+00 Symmetry=b1 - MO Center= 1.1D-15, 2.3D-17, -2.0D+00, r^2= 2.4D-01 + + Vector 7 Occ=1.000000D+00 E=-1.114954D+00 Symmetry=b1 + MO Center= -1.5D-14, -1.4D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996052 1 Na px - - Vector 8 Occ=1.000000D+00 E=-1.114925D+00 Symmetry=a1 - MO Center= -1.2D-15, 2.1D-15, -2.0D+00, r^2= 3.3D-01 + + Vector 8 Occ=1.000000D+00 E=-1.114924D+00 Symmetry=a1 + MO Center= 1.5D-14, 2.0D-15, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.984503 1 Na pz 24 0.039514 2 O s 38 0.039514 3 O s 20 0.034471 2 O s 34 0.034471 3 O s 48 0.027921 4 C s - - Vector 9 Occ=1.000000D+00 E=-1.114037D+00 Symmetry=b2 - MO Center= 1.4D-28, -2.1D-15, -2.0D+00, r^2= 2.4D-01 + + Vector 9 Occ=1.000000D+00 E=-1.114036D+00 Symmetry=b2 + MO Center= 8.5D-18, -1.5D-15, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995072 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.020342D+00 Symmetry=a1 - MO Center= -5.0D-17, 4.6D-15, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.020338D+00 Symmetry=a1 + MO Center= 6.8D-17, 1.8D-14, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.278750 2 O s 34 0.278750 3 O s - 24 0.272788 2 O s 38 0.272788 3 O s - 48 0.259068 4 C s 5 -0.148560 1 Na pz - 47 -0.134472 4 C s 19 -0.129258 2 O s - 33 -0.129258 3 O s 22 0.099456 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.283036D-01 Symmetry=b2 - MO Center= 1.5D-17, -4.8D-15, 1.5D-01, r^2= 1.4D+00 + 20 0.278751 2 O s 34 0.278751 3 O s + 24 0.272790 2 O s 38 0.272790 3 O s + 48 0.259066 4 C s 5 -0.148561 1 Na pz + 47 -0.134471 4 C s 19 -0.129258 2 O s + 33 -0.129258 3 O s 22 0.099455 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.283015D-01 Symmetry=b2 + MO Center= 8.0D-16, -1.8D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.335693 2 O s 38 -0.335693 3 O s - 20 0.329929 2 O s 34 -0.329929 3 O s - 50 -0.258611 4 C py 19 -0.151439 2 O s + 24 0.335696 2 O s 38 -0.335696 3 O s + 20 0.329930 2 O s 34 -0.329930 3 O s + 50 -0.258606 4 C py 19 -0.151439 2 O s 33 0.151439 3 O s 22 0.076574 2 O py - 36 0.076574 3 O py 23 0.051682 2 O pz - - Vector 12 Occ=1.000000D+00 E=-6.831080D-01 Symmetry=a1 - MO Center= -5.4D-17, -1.0D-15, 1.7D+00, r^2= 1.4D+00 + 36 0.076574 3 O py 23 0.051681 2 O pz + + Vector 12 Occ=1.000000D+00 E=-6.831092D-01 Symmetry=a1 + MO Center= 3.1D-18, 1.5D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.356248 5 C s 66 0.309661 5 C s - 51 0.229091 4 C pz 61 -0.182349 5 C s - 48 0.141228 4 C s 75 0.126212 6 H s - 77 0.126212 7 H s 24 -0.119337 2 O s - 38 -0.119337 3 O s 52 0.105897 4 C s - - Vector 13 Occ=1.000000D+00 E=-5.033820D-01 Symmetry=a1 - MO Center= 3.7D-19, -1.6D-17, 1.2D+00, r^2= 2.8D+00 + 62 0.356249 5 C s 66 0.309661 5 C s + 51 0.229090 4 C pz 61 -0.182349 5 C s + 48 0.141230 4 C s 75 0.126212 6 H s + 77 0.126212 7 H s 24 -0.119339 2 O s + 38 -0.119339 3 O s 52 0.105898 4 C s + + Vector 13 Occ=1.000000D+00 E=-5.033835D-01 Symmetry=a1 + MO Center= -4.5D-17, 7.3D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 -0.293040 5 C pz 48 0.270314 4 C s - 52 0.228164 4 C s 24 -0.224205 2 O s - 38 -0.224205 3 O s 20 -0.143877 2 O s - 34 -0.143877 3 O s 22 0.142830 2 O py + 65 -0.293040 5 C pz 48 0.270316 4 C s + 52 0.228168 4 C s 24 -0.224206 2 O s + 38 -0.224206 3 O s 20 -0.143878 2 O s + 34 -0.143878 3 O s 22 0.142830 2 O py 36 -0.142830 3 O py 75 -0.143501 6 H s - - Vector 14 Occ=1.000000D+00 E=-4.378529D-01 Symmetry=b2 - MO Center= 6.9D-16, 2.2D-14, 1.3D+00, r^2= 2.8D+00 + + Vector 14 Occ=1.000000D+00 E=-4.378535D-01 Symmetry=b2 + MO Center= 4.5D-16, 3.9D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.350629 5 C py 50 0.229898 4 C py - 75 -0.181209 6 H s 77 0.181209 7 H s - 23 -0.175282 2 O pz 37 0.175282 3 O pz - 24 0.174355 2 O s 38 -0.174355 3 O s - 68 0.148803 5 C py 22 -0.133326 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.309761D-01 Symmetry=a1 - MO Center= 4.5D-16, -1.1D-14, 5.8D-01, r^2= 2.4D+00 + 64 0.350633 5 C py 50 0.229895 4 C py + 75 -0.181211 6 H s 77 0.181211 7 H s + 23 -0.175278 2 O pz 37 0.175278 3 O pz + 24 0.174352 2 O s 38 -0.174352 3 O s + 68 0.148804 5 C py 22 -0.133323 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.309755D-01 Symmetry=a1 + MO Center= 4.9D-16, -4.9D-14, 5.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.348865 4 C pz 22 -0.298739 2 O py - 36 0.298739 3 O py 65 -0.235827 5 C pz - 24 0.200262 2 O s 38 0.200262 3 O s - 26 -0.174989 2 O py 40 0.174989 3 O py - 69 -0.127552 5 C pz 20 0.108812 2 O s - - Vector 16 Occ=1.000000D+00 E=-3.914621D-01 Symmetry=b1 - MO Center= -5.1D-16, 5.8D-15, 3.1D-01, r^2= 1.6D+00 + 51 0.348867 4 C pz 22 -0.298737 2 O py + 36 0.298737 3 O py 65 -0.235831 5 C pz + 24 0.200260 2 O s 38 0.200260 3 O s + 26 -0.174988 2 O py 40 0.174988 3 O py + 69 -0.127552 5 C pz 20 0.108810 2 O s + + Vector 16 Occ=1.000000D+00 E=-3.914597D-01 Symmetry=b1 + MO Center= 3.4D-17, 5.3D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.382823 4 C px 21 0.310126 2 O px - 35 0.310126 3 O px 53 0.207211 4 C px + 49 0.382823 4 C px 21 0.310125 2 O px + 35 0.310125 3 O px 53 0.207213 4 C px 25 0.194422 2 O px 39 0.194422 3 O px - 63 0.090017 5 C px 67 0.050288 5 C px - + 63 0.090018 5 C px 67 0.050289 5 C px + Vector 17 Occ=1.000000D+00 E=-3.839115D-01 Symmetry=b2 - MO Center= 9.2D-30, -6.4D-15, 9.3D-01, r^2= 3.2D+00 + MO Center= -3.4D-16, 6.0D-15, 9.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.286972 4 C py 64 -0.278662 5 C py - 22 -0.247357 2 O py 36 -0.247357 3 O py - 23 -0.182944 2 O pz 37 0.182944 3 O pz - 75 0.170970 6 H s 76 0.171448 6 H s - 77 -0.170970 7 H s 78 -0.171448 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.597463D-01 Symmetry=a1 - MO Center= -1.3D-16, 1.7D-14, 2.1D-01, r^2= 2.3D+00 + 50 0.286975 4 C py 64 -0.278658 5 C py + 22 -0.247359 2 O py 36 -0.247359 3 O py + 23 -0.182946 2 O pz 37 0.182946 3 O pz + 75 0.170968 6 H s 76 0.171446 6 H s + 77 -0.170968 7 H s 78 -0.171446 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.597469D-01 Symmetry=a1 + MO Center= 1.5D-17, 1.5D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403259 2 O pz 37 0.403259 3 O pz - 27 0.281453 2 O pz 41 0.281453 3 O pz - 65 0.234973 5 C pz 66 -0.221005 5 C s - 6 -0.187576 1 Na s 51 -0.145635 4 C pz - 9 -0.102877 1 Na pz 69 0.100978 5 C pz - - Vector 19 Occ=1.000000D+00 E=-2.466619D-01 Symmetry=a2 - MO Center= -9.4D-16, -6.0D-15, 8.0D-03, r^2= 1.9D+00 + 23 0.403261 2 O pz 37 0.403261 3 O pz + 27 0.281455 2 O pz 41 0.281455 3 O pz + 65 0.234969 5 C pz 66 -0.221003 5 C s + 6 -0.187577 1 Na s 51 -0.145632 4 C pz + 9 -0.102876 1 Na pz 69 0.100975 5 C pz + + Vector 19 Occ=1.000000D+00 E=-2.466618D-01 Symmetry=a2 + MO Center= -7.7D-16, -6.3D-15, 8.0D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451730 2 O px 35 -0.451730 3 O px 25 0.361806 2 O px 39 -0.361806 3 O px 56 -0.042317 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.392451D-01 Symmetry=b2 - MO Center= 2.5D-16, -2.0D-14, 9.3D-02, r^2= 2.1D+00 + + Vector 20 Occ=1.000000D+00 E=-2.392462D-01 Symmetry=b2 + MO Center= -5.2D-16, -2.0D-14, 9.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335290 2 O pz 37 0.335290 3 O pz - 22 0.320716 2 O py 36 0.320716 3 O py - 26 0.259458 2 O py 40 0.259458 3 O py - 27 -0.228260 2 O pz 41 0.228260 3 O pz - 54 0.148723 4 C py 8 -0.072889 1 Na py - - Vector 21 Occ=0.000000D+00 E=-8.989723D-02 Symmetry=b1 - MO Center= -5.4D-18, -8.9D-16, 1.5D+00, r^2= 2.1D+00 + 22 0.320715 2 O py 36 0.320715 3 O py + 26 0.259457 2 O py 40 0.259457 3 O py + 27 -0.228261 2 O pz 41 0.228261 3 O pz + 54 0.148722 4 C py 8 -0.072890 1 Na py + + Vector 21 Occ=0.000000D+00 E=-8.989889D-02 Symmetry=b1 + MO Center= -6.8D-16, 1.7D-16, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.490732 5 C px 63 0.452037 5 C px - 21 -0.215524 2 O px 35 -0.215524 3 O px - 25 -0.184711 2 O px 39 -0.184711 3 O px - 49 0.160651 4 C px 53 0.097900 4 C px - 7 -0.079946 1 Na px 59 -0.034845 4 C d 1 - - Vector 22 Occ=0.000000D+00 E=-3.782727D-03 Symmetry=a1 - MO Center= 2.9D-15, -6.2D-15, -2.3D+00, r^2= 9.0D+00 + 67 0.490728 5 C px 63 0.452035 5 C px + 21 -0.215527 2 O px 35 -0.215527 3 O px + 25 -0.184713 2 O px 39 -0.184713 3 O px + 49 0.160654 4 C px 53 0.097902 4 C px + 7 -0.079947 1 Na px 59 -0.034845 4 C d 1 + + Vector 22 Occ=0.000000D+00 E=-3.782710D-03 Symmetry=a1 + MO Center= -5.5D-15, -1.5D-14, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141830 1 Na s 2 -0.199305 1 Na s - 66 -0.178316 5 C s 24 -0.129386 2 O s - 38 -0.129386 3 O s 9 -0.112515 1 Na pz - 6 -0.094524 1 Na s 23 0.069978 2 O pz - 37 0.069978 3 O pz 20 -0.058291 2 O s - + 10 1.141834 1 Na s 2 -0.199305 1 Na s + 66 -0.178317 5 C s 24 -0.129389 2 O s + 38 -0.129389 3 O s 9 -0.112516 1 Na pz + 6 -0.094529 1 Na s 23 0.069977 2 O pz + 37 0.069977 3 O pz 20 -0.058292 2 O s + Vector 23 Occ=0.000000D+00 E= 2.891435D-02 Symmetry=b1 - MO Center= -2.5D-15, 4.4D-16, -2.0D+00, r^2= 1.4D+01 + MO Center= 2.7D-15, 7.2D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.031755 1 Na px 49 -0.128293 4 C px - 53 -0.125054 4 C px 67 0.057863 5 C px - 3 -0.057513 1 Na px 7 -0.039283 1 Na px - 63 0.025705 5 C px - - Vector 24 Occ=0.000000D+00 E= 2.923007D-02 Symmetry=b2 - MO Center= -8.2D-17, 1.6D-14, -2.1D+00, r^2= 1.5D+01 + 11 1.031755 1 Na px 49 -0.128297 4 C px + 53 -0.125058 4 C px 67 0.057867 5 C px + 3 -0.057512 1 Na px 7 -0.039284 1 Na px + 63 0.025708 5 C px + + Vector 24 Occ=0.000000D+00 E= 2.923009D-02 Symmetry=b2 + MO Center= -3.3D-16, 2.0D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086629 1 Na py 24 0.112960 2 O s - 38 -0.112960 3 O s 8 -0.090310 1 Na py - 50 0.053108 4 C py 26 -0.050552 2 O py - 40 -0.050552 3 O py 4 -0.049028 1 Na py - 20 0.047975 2 O s 22 -0.047806 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.594820D-02 Symmetry=a1 - MO Center= 5.1D-16, -1.3D-14, -1.7D+00, r^2= 1.6D+01 + 12 1.086630 1 Na py 24 0.112962 2 O s + 38 -0.112962 3 O s 8 -0.090312 1 Na py + 50 0.053109 4 C py 26 -0.050551 2 O py + 40 -0.050551 3 O py 4 -0.049027 1 Na py + 20 0.047975 2 O s 22 -0.047805 2 O py + + Vector 25 Occ=0.000000D+00 E= 3.594792D-02 Symmetry=a1 + MO Center= 7.4D-15, -1.7D-14, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.229297 1 Na pz 10 0.468398 1 Na s - 6 -0.359243 1 Na s 66 -0.244413 5 C s - 9 -0.232233 1 Na pz 24 -0.181038 2 O s - 38 -0.181038 3 O s 55 -0.111058 4 C pz - 52 -0.094331 4 C s 69 -0.084634 5 C pz - - Vector 26 Occ=0.000000D+00 E= 1.060368D-01 Symmetry=b1 - MO Center= -5.2D-16, 6.4D-16, 7.6D-01, r^2= 2.7D+00 + 13 1.229297 1 Na pz 10 0.468396 1 Na s + 6 -0.359245 1 Na s 66 -0.244412 5 C s + 9 -0.232235 1 Na pz 24 -0.181039 2 O s + 38 -0.181039 3 O s 55 -0.111063 4 C pz + 52 -0.094325 4 C s 69 -0.084634 5 C pz + + Vector 26 Occ=0.000000D+00 E= 1.060325D-01 Symmetry=b1 + MO Center= 2.9D-15, -2.5D-16, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.624616 4 C px 49 0.559989 4 C px - 67 -0.485380 5 C px 25 -0.329385 2 O px - 39 -0.329385 3 O px 21 -0.276636 2 O px - 35 -0.276636 3 O px 63 -0.268278 5 C px - 11 0.214539 1 Na px 7 -0.139138 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.326065D-01 Symmetry=a1 - MO Center= -8.5D-16, 2.8D-15, -3.0D+00, r^2= 9.5D+00 + 53 0.624608 4 C px 49 0.559987 4 C px + 67 -0.485380 5 C px 25 -0.329381 2 O px + 39 -0.329381 3 O px 21 -0.276636 2 O px + 35 -0.276636 3 O px 63 -0.268281 5 C px + 11 0.214538 1 Na px 7 -0.139125 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.326068D-01 Symmetry=a1 + MO Center= -7.5D-15, 1.2D-14, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.981505 1 Na s 10 -1.710044 1 Na s - 9 -0.428524 1 Na pz 13 0.366894 1 Na pz - 66 0.111251 5 C s 5 0.076482 1 Na pz + 6 1.981500 1 Na s 10 -1.710039 1 Na s + 9 -0.428534 1 Na pz 13 0.366899 1 Na pz + 66 0.111254 5 C s 5 0.076484 1 Na pz 23 0.074236 2 O pz 27 0.073893 2 O pz 37 0.074236 3 O pz 41 0.073893 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.616997D-01 Symmetry=a1 - MO Center= 2.5D-16, -2.9D-16, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.616996D-01 Symmetry=a1 + MO Center= -6.1D-16, -7.5D-14, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.739075 5 C s 76 -1.433959 6 H s - 78 -1.433959 7 H s 69 0.814237 5 C pz - 10 0.315373 1 Na s 65 0.260381 5 C pz + 66 1.739080 5 C s 76 -1.433961 6 H s + 78 -1.433961 7 H s 69 0.814234 5 C pz + 10 0.315371 1 Na s 65 0.260380 5 C pz 13 0.212076 1 Na pz 62 0.174679 5 C s - 6 -0.147791 1 Na s 9 0.146059 1 Na pz - - Vector 29 Occ=0.000000D+00 E= 1.706745D-01 Symmetry=b2 - MO Center= 1.7D-17, 4.5D-15, 5.7D-01, r^2= 1.0D+01 + 6 -0.147785 1 Na s 9 0.146063 1 Na pz + + Vector 29 Occ=0.000000D+00 E= 1.706742D-01 Symmetry=b2 + MO Center= -2.5D-17, 5.5D-14, 5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.189885 6 H s 78 -1.189885 7 H s - 68 1.091628 5 C py 8 0.940533 1 Na py - 12 -0.539275 1 Na py 64 0.310887 5 C py - 4 -0.147727 1 Na py 54 -0.140244 4 C py - 50 0.107193 4 C py 24 0.079691 2 O s - + 76 1.189903 6 H s 78 -1.189903 7 H s + 68 1.091642 5 C py 8 0.940514 1 Na py + 12 -0.539263 1 Na py 64 0.310891 5 C py + 4 -0.147723 1 Na py 54 -0.140236 4 C py + 50 0.107199 4 C py 24 0.079698 2 O s + Vector 30 Occ=0.000000D+00 E= 1.778651D-01 Symmetry=b1 - MO Center= 2.6D-17, -3.6D-17, -2.0D+00, r^2= 7.8D+00 + MO Center= -2.2D-15, 6.5D-16, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.381406 1 Na px 11 -0.861991 1 Na px - 3 -0.222588 1 Na px 25 -0.095199 2 O px - 39 -0.095199 3 O px 21 -0.091144 2 O px - 35 -0.091144 3 O px 53 0.055712 4 C px - 63 0.041313 5 C px 49 0.026745 4 C px - - Vector 31 Occ=0.000000D+00 E= 2.016069D-01 Symmetry=b2 - MO Center= -2.7D-16, 3.7D-16, -1.4D-01, r^2= 1.1D+01 + 7 1.381408 1 Na px 11 -0.861992 1 Na px + 3 -0.222588 1 Na px 25 -0.095197 2 O px + 39 -0.095197 3 O px 21 -0.091142 2 O px + 35 -0.091142 3 O px 53 0.055702 4 C px + 63 0.041316 5 C px 49 0.026738 4 C px + + Vector 31 Occ=0.000000D+00 E= 2.016072D-01 Symmetry=b2 + MO Center= -5.5D-16, 2.3D-14, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -1.127073 6 H s 78 1.127073 7 H s - 8 1.094813 1 Na py 68 -1.006560 5 C py - 12 -0.657611 1 Na py 64 -0.298455 5 C py - 54 0.179893 4 C py 4 -0.165098 1 Na py + 76 -1.127050 6 H s 78 1.127050 7 H s + 8 1.094834 1 Na py 68 -1.006536 5 C py + 12 -0.657620 1 Na py 64 -0.298449 5 C py + 54 0.179882 4 C py 4 -0.165101 1 Na py 24 0.156116 2 O s 38 -0.156116 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.367239D-01 Symmetry=a1 - MO Center= -3.2D-16, -7.2D-15, -1.2D+00, r^2= 8.0D+00 + + Vector 32 Occ=0.000000D+00 E= 2.367243D-01 Symmetry=a1 + MO Center= 1.5D-15, -9.0D-15, -1.2D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.527343 1 Na pz 66 -1.144652 5 C s - 52 1.027209 4 C s 6 0.933140 1 Na s - 13 -0.770628 1 Na pz 55 0.726885 4 C pz - 69 0.673403 5 C pz 10 -0.541825 1 Na s - 24 -0.320852 2 O s 38 -0.320852 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.876541D-01 Symmetry=a1 - MO Center= -8.1D-17, 1.5D-16, 1.2D+00, r^2= 4.6D+00 + 9 1.527332 1 Na pz 66 -1.144698 5 C s + 52 1.027297 4 C s 6 0.933156 1 Na s + 13 -0.770626 1 Na pz 55 0.726911 4 C pz + 69 0.673450 5 C pz 10 -0.541840 1 Na s + 24 -0.320871 2 O s 38 -0.320871 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.876512D-01 Symmetry=a1 + MO Center= -9.1D-16, -6.6D-16, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.116857 4 C s 69 1.991234 5 C pz - 66 -1.709875 5 C s 55 1.191112 4 C pz - 9 -0.526004 1 Na pz 27 -0.354297 2 O pz - 41 -0.354297 3 O pz 24 -0.307591 2 O s - 38 -0.307591 3 O s 76 -0.296292 6 H s - - Vector 34 Occ=0.000000D+00 E= 3.724742D-01 Symmetry=a1 - MO Center= 3.3D-16, -6.1D-14, -3.2D-02, r^2= 3.8D+00 + 52 3.116805 4 C s 69 1.991162 5 C pz + 66 -1.709779 5 C s 55 1.191021 4 C pz + 9 -0.526061 1 Na pz 27 -0.354295 2 O pz + 41 -0.354295 3 O pz 24 -0.307594 2 O s + 38 -0.307594 3 O s 76 -0.296295 6 H s + + Vector 34 Occ=0.000000D+00 E= 3.724682D-01 Symmetry=a1 + MO Center= 8.4D-16, -1.7D-13, -3.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.979657 4 C pz 52 -1.337683 4 C s - 66 -1.088768 5 C s 69 1.048108 5 C pz - 24 1.025401 2 O s 38 1.025401 3 O s - 26 0.758753 2 O py 40 -0.758753 3 O py - 51 0.418458 4 C pz 10 0.296816 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.839907D-01 Symmetry=b2 - MO Center= 2.3D-17, 7.2D-14, 6.1D-01, r^2= 4.8D+00 + 55 1.979685 4 C pz 52 -1.337487 4 C s + 66 -1.088837 5 C s 69 1.048206 5 C pz + 24 1.025348 2 O s 38 1.025348 3 O s + 26 0.758739 2 O py 40 -0.758739 3 O py + 51 0.418495 4 C pz 10 0.296812 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.839882D-01 Symmetry=b2 + MO Center= 8.0D-17, 1.8D-13, 6.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.596745 4 C py 24 1.560635 2 O s - 38 -1.560635 3 O s 68 -1.018054 5 C py - 76 -0.795427 6 H s 78 0.795427 7 H s - 26 0.496544 2 O py 40 0.496544 3 O py - 27 0.465838 2 O pz 41 -0.465838 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.136093D-01 Symmetry=a2 - MO Center= 2.8D-16, 6.7D-16, -2.0D+00, r^2= 2.8D+00 + 54 2.596704 4 C py 24 1.560602 2 O s + 38 -1.560602 3 O s 68 -1.018056 5 C py + 76 -0.795439 6 H s 78 0.795439 7 H s + 26 0.496548 2 O py 40 0.496548 3 O py + 27 0.465835 2 O pz 41 -0.465835 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.136096D-01 Symmetry=a2 + MO Center= 8.3D-16, 1.5D-15, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.997326 1 Na d -2 21 0.094058 2 O px - 35 -0.094058 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.177677D-01 Symmetry=b1 - MO Center= -3.4D-15, 3.2D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.997326 1 Na d -2 21 0.094060 2 O px + 35 -0.094060 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.177684D-01 Symmetry=b1 + MO Center= -5.3D-16, 2.1D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961590 1 Na d 1 53 -0.255229 4 C px - 49 0.222624 4 C px 21 0.139033 2 O px - 35 0.139033 3 O px 25 0.101467 2 O px - 39 0.101467 3 O px 67 0.057870 5 C px - 31 -0.028927 2 O d 1 45 -0.028927 3 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.204311D-01 Symmetry=a1 - MO Center= 4.0D-15, -7.5D-15, -1.6D+00, r^2= 4.2D+00 + 17 0.961592 1 Na d 1 53 -0.255221 4 C px + 49 0.222626 4 C px 21 0.139032 2 O px + 35 0.139032 3 O px 25 0.101468 2 O px + 39 0.101468 3 O px 67 0.057867 5 C px + 31 -0.028926 2 O d 1 45 -0.028926 3 O d 1 + + Vector 38 Occ=0.000000D+00 E= 4.204306D-01 Symmetry=a1 + MO Center= 8.2D-16, -6.5D-15, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.921015 1 Na d 2 55 0.764537 4 C pz - 69 0.703085 5 C pz 66 -0.568256 5 C s - 24 0.336679 2 O s 38 0.336679 3 O s - 51 0.261336 4 C pz 26 0.252738 2 O py - 40 -0.252738 3 O py 16 0.240592 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.378805D-01 Symmetry=b2 - MO Center= -1.6D-16, -1.9D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.921024 1 Na d 2 55 0.764427 4 C pz + 69 0.703047 5 C pz 66 -0.568211 5 C s + 24 0.336601 2 O s 38 0.336601 3 O s + 51 0.261318 4 C pz 26 0.252684 2 O py + 40 -0.252684 3 O py 16 0.240612 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.378828D-01 Symmetry=b2 + MO Center= 1.5D-17, -1.7D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.157526 1 Na d -1 54 -1.034819 4 C py - 8 0.410328 1 Na py 27 -0.408918 2 O pz - 41 0.408918 3 O pz 24 -0.274406 2 O s - 38 0.274406 3 O s 23 -0.246980 2 O pz - 37 0.246980 3 O pz 76 0.240375 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.620599D-01 Symmetry=a1 - MO Center= -1.9D-16, 3.1D-14, -1.2D+00, r^2= 4.2D+00 + 15 1.157539 1 Na d -1 54 -1.034712 4 C py + 8 0.410347 1 Na py 27 -0.408914 2 O pz + 41 0.408914 3 O pz 24 -0.274337 2 O s + 38 0.274337 3 O s 23 -0.246982 2 O pz + 37 0.246982 3 O pz 76 0.240367 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.620614D-01 Symmetry=a1 + MO Center= -3.1D-16, 2.6D-14, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.106256 1 Na d 0 9 0.957774 1 Na pz - 6 0.724994 1 Na s 69 0.699605 5 C pz - 55 0.529023 4 C pz 48 -0.410072 4 C s - 18 -0.361948 1 Na d 2 27 0.300277 2 O pz - 41 0.300277 3 O pz 66 -0.284232 5 C s - - Vector 41 Occ=0.000000D+00 E= 5.910184D-01 Symmetry=b1 - MO Center= -3.5D-17, -3.7D-17, 1.5D+00, r^2= 2.8D+00 + 16 1.106256 1 Na d 0 9 0.957795 1 Na pz + 6 0.725026 1 Na s 69 0.699649 5 C pz + 55 0.529030 4 C pz 48 -0.410092 4 C s + 18 -0.361958 1 Na d 2 27 0.300271 2 O pz + 41 0.300271 3 O pz 66 -0.284250 5 C s + + Vector 41 Occ=0.000000D+00 E= 5.910182D-01 Symmetry=b1 + MO Center= 1.3D-16, -2.9D-16, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.887721 5 C px 67 -0.699214 5 C px - 53 -0.684141 4 C px 49 0.572725 4 C px - 17 -0.197575 1 Na d 1 11 0.144430 1 Na px - 21 0.063161 2 O px 25 0.063260 2 O px - 35 0.063161 3 O px 39 0.063260 3 O px - - Vector 42 Occ=0.000000D+00 E= 5.978311D-01 Symmetry=a1 - MO Center= -1.1D-16, 5.8D-15, 1.8D+00, r^2= 2.4D+00 + 63 0.887727 5 C px 67 -0.699225 5 C px + 53 -0.684127 4 C px 49 0.572720 4 C px + 17 -0.197572 1 Na d 1 11 0.144430 1 Na px + 21 0.063161 2 O px 25 0.063257 2 O px + 35 0.063161 3 O px 39 0.063257 3 O px + + Vector 42 Occ=0.000000D+00 E= 5.978283D-01 Symmetry=a1 + MO Center= -3.1D-15, 6.5D-15, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.474900 5 C pz 52 0.977358 4 C s - 65 -0.852326 5 C pz 55 0.630010 4 C pz - 51 -0.588741 4 C pz 75 -0.297378 6 H s - 77 -0.297378 7 H s 66 -0.191988 5 C s - 76 -0.169124 6 H s 78 -0.169124 7 H s - - Vector 43 Occ=0.000000D+00 E= 6.425021D-01 Symmetry=b2 - MO Center= -1.5D-16, 1.5D-14, 6.2D-01, r^2= 1.7D+00 + 69 1.474894 5 C pz 52 0.977279 4 C s + 65 -0.852329 5 C pz 55 0.630020 4 C pz + 51 -0.588736 4 C pz 75 -0.297368 6 H s + 77 -0.297368 7 H s 66 -0.192001 5 C s + 76 -0.169125 6 H s 78 -0.169125 7 H s + + Vector 43 Occ=0.000000D+00 E= 6.424934D-01 Symmetry=b2 + MO Center= -1.4D-16, 1.4D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.229351 4 C py 50 -1.047329 4 C py - 24 0.448207 2 O s 38 -0.448207 3 O s - 22 -0.252895 2 O py 36 -0.252895 3 O py - 68 0.219301 5 C py 76 0.202345 6 H s - 78 -0.202345 7 H s 57 -0.132557 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.779702D-01 Symmetry=b1 - MO Center= -1.9D-16, -5.8D-16, 1.2D+00, r^2= 3.4D+00 + 54 1.229428 4 C py 50 -1.047322 4 C py + 24 0.448242 2 O s 38 -0.448242 3 O s + 22 -0.252894 2 O py 36 -0.252894 3 O py + 68 0.219282 5 C py 76 0.202321 6 H s + 78 -0.202321 7 H s 57 -0.132551 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.779709D-01 Symmetry=b1 + MO Center= 6.3D-16, -7.6D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.528756 4 C px 67 -1.114982 5 C px - 49 -0.792739 4 C px 63 0.646219 5 C px - 17 0.332249 1 Na d 1 25 -0.199096 2 O px - 39 -0.199096 3 O px 7 -0.172497 1 Na px - 59 -0.045135 4 C d 1 28 -0.043201 2 O d -2 - - Vector 45 Occ=0.000000D+00 E= 7.006743D-01 Symmetry=a1 - MO Center= 9.5D-17, -2.5D-14, 1.3D+00, r^2= 3.3D+00 + 53 1.528761 4 C px 67 -1.114976 5 C px + 49 -0.792746 4 C px 63 0.646211 5 C px + 17 0.332252 1 Na d 1 25 -0.199094 2 O px + 39 -0.199094 3 O px 7 -0.172501 1 Na px + 59 -0.045136 4 C d 1 28 -0.043200 2 O d -2 + + Vector 45 Occ=0.000000D+00 E= 7.006729D-01 Symmetry=a1 + MO Center= 8.8D-17, -1.5D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.524061 4 C s 48 -1.018102 4 C s - 66 0.855061 5 C s 62 -0.842851 5 C s - 75 -0.436765 6 H s 77 -0.436765 7 H s - 65 0.284838 5 C pz 16 -0.283262 1 Na d 0 - 10 -0.275062 1 Na s 13 -0.249323 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.408895D-01 Symmetry=b2 - MO Center= 5.4D-18, 5.5D-15, 2.0D+00, r^2= 3.0D+00 + 52 1.524098 4 C s 48 -1.018098 4 C s + 66 0.855066 5 C s 62 -0.842854 5 C s + 75 -0.436768 6 H s 77 -0.436768 7 H s + 65 0.284827 5 C pz 16 -0.283272 1 Na d 0 + 10 -0.275067 1 Na s 13 -0.249325 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.408893D-01 Symmetry=b2 + MO Center= 2.2D-16, 3.2D-14, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.570855 5 C py 54 -2.510300 4 C py - 76 1.962158 6 H s 78 -1.962158 7 H s - 64 -1.159857 5 C py 24 -1.110920 2 O s - 38 1.110920 3 O s 27 -0.401888 2 O pz - 41 0.401888 3 O pz 26 -0.334664 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.974509D-01 Symmetry=a1 - MO Center= 1.1D-16, 8.6D-14, 5.0D-01, r^2= 4.3D+00 + 68 3.570857 5 C py 54 -2.510293 4 C py + 76 1.962168 6 H s 78 -1.962168 7 H s + 64 -1.159858 5 C py 24 -1.110906 2 O s + 38 1.110906 3 O s 27 -0.401890 2 O pz + 41 0.401890 3 O pz 26 -0.334668 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.974545D-01 Symmetry=a1 + MO Center= -9.4D-16, 9.7D-14, 5.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.570694 4 C s 55 -2.309117 4 C pz - 9 -1.227868 1 Na pz 48 -1.159864 4 C s - 24 -1.139995 2 O s 38 -1.139995 3 O s - 6 -1.003646 1 Na s 16 -0.803062 1 Na d 0 - 66 0.724549 5 C s 26 -0.571288 2 O py - - Vector 48 Occ=0.000000D+00 E= 9.406800D-01 Symmetry=b2 - MO Center= 8.1D-17, -7.2D-14, 7.2D-01, r^2= 5.0D+00 + 52 3.570742 4 C s 55 -2.309058 4 C pz + 9 -1.227895 1 Na pz 48 -1.159886 4 C s + 24 -1.139962 2 O s 38 -1.139962 3 O s + 6 -1.003676 1 Na s 16 -0.803069 1 Na d 0 + 66 0.724566 5 C s 26 -0.571283 2 O py + + Vector 48 Occ=0.000000D+00 E= 9.406828D-01 Symmetry=b2 + MO Center= -4.5D-16, -8.5D-13, 7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.785866 4 C py 26 0.918585 2 O py - 40 0.918585 3 O py 24 0.814850 2 O s - 38 -0.814850 3 O s 68 -0.702201 5 C py + 54 1.785880 4 C py 26 0.918580 2 O py + 40 0.918580 3 O py 24 0.814830 2 O s + 38 -0.814830 3 O s 68 -0.702228 5 C py 75 -0.538708 6 H s 77 0.538708 7 H s - 27 0.501895 2 O pz 41 -0.501895 3 O pz - - Vector 49 Occ=0.000000D+00 E= 9.461944D-01 Symmetry=a1 - MO Center= -1.1D-17, -4.9D-15, 1.3D+00, r^2= 4.9D+00 + 27 0.501890 2 O pz 41 -0.501890 3 O pz + + Vector 49 Occ=0.000000D+00 E= 9.461937D-01 Symmetry=a1 + MO Center= 7.5D-16, 6.8D-13, 1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.213960 4 C pz 69 1.596150 5 C pz - 76 -1.036562 6 H s 78 -1.036562 7 H s - 9 0.952483 1 Na pz 62 -0.908988 5 C s - 6 0.866333 1 Na s 16 0.664981 1 Na d 0 - 51 -0.600751 4 C pz 52 0.529540 4 C s - - Vector 50 Occ=0.000000D+00 E= 9.613007D-01 Symmetry=a1 - MO Center= 7.6D-18, 5.9D-15, 2.7D-01, r^2= 4.5D+00 + 55 3.214068 4 C pz 69 1.596173 5 C pz + 76 -1.036512 6 H s 78 -1.036512 7 H s + 9 0.952557 1 Na pz 62 -0.908913 5 C s + 6 0.866413 1 Na s 16 0.665023 1 Na d 0 + 51 -0.600779 4 C pz 52 0.529569 4 C s + + Vector 50 Occ=0.000000D+00 E= 9.613009D-01 Symmetry=a1 + MO Center= 2.7D-16, 5.5D-14, 2.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.273570 4 C s 66 -1.828217 5 C s - 26 -1.126799 2 O py 40 1.126799 3 O py - 62 0.829828 5 C s 24 -0.590722 2 O s - 38 -0.590722 3 O s 22 0.571965 2 O py - 36 -0.571965 3 O py 76 0.502048 6 H s - - Vector 51 Occ=0.000000D+00 E= 9.913617D-01 Symmetry=a2 - MO Center= -7.1D-17, -6.9D-16, -1.5D-02, r^2= 2.7D+00 + 52 2.273568 4 C s 66 -1.828224 5 C s + 26 -1.126801 2 O py 40 1.126801 3 O py + 62 0.829894 5 C s 24 -0.590737 2 O s + 38 -0.590737 3 O s 22 0.571956 2 O py + 36 -0.571956 3 O py 76 0.502110 6 H s + + Vector 51 Occ=0.000000D+00 E= 9.913614D-01 Symmetry=a2 + MO Center= 8.6D-16, -1.8D-14, -1.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.801510 2 O px 39 -0.801510 3 O px + 25 0.801507 2 O px 39 -0.801507 3 O px 21 -0.680217 2 O px 35 0.680217 3 O px - 14 0.213311 1 Na d -2 70 -0.045571 5 C d -2 - 28 -0.031980 2 O d -2 42 -0.031980 3 O d -2 - + 14 0.213314 1 Na d -2 70 -0.045571 5 C d -2 + 28 -0.031979 2 O d -2 42 -0.031979 3 O d -2 + Vector 52 Occ=0.000000D+00 E= 1.083752D+00 Symmetry=b2 - MO Center= 2.7D-17, -1.0D-14, 9.0D-01, r^2= 3.7D+00 + MO Center= -6.5D-16, 4.3D-14, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.373221 4 C py 68 -1.745139 5 C py - 24 0.911660 2 O s 38 -0.911660 3 O s - 75 -0.611021 6 H s 77 0.611021 7 H s - 26 -0.469188 2 O py 40 -0.469188 3 O py - 22 0.406949 2 O py 36 0.406949 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.107443D+00 Symmetry=a1 - MO Center= -9.0D-17, -3.8D-16, 1.3D+00, r^2= 3.8D+00 + 54 2.373208 4 C py 68 -1.745141 5 C py + 24 0.911650 2 O s 38 -0.911650 3 O s + 75 -0.611018 6 H s 77 0.611018 7 H s + 26 -0.469182 2 O py 40 -0.469182 3 O py + 22 0.406951 2 O py 36 0.406951 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.107440D+00 Symmetry=a1 + MO Center= 7.9D-15, -5.3D-14, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.560411 5 C s 55 -4.743610 4 C pz - 52 -3.361215 4 C s 69 -1.893097 5 C pz - 62 -1.564048 5 C s 48 1.030709 4 C s - 9 -0.800513 1 Na pz 6 -0.739552 1 Na s - 26 -0.634774 2 O py 40 0.634774 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.117578D+00 Symmetry=b1 - MO Center= 6.3D-17, 1.4D-15, -2.8D-02, r^2= 3.0D+00 + 66 6.560367 5 C s 55 -4.743559 4 C pz + 52 -3.361110 4 C s 69 -1.893078 5 C pz + 62 -1.564058 5 C s 48 1.030695 4 C s + 9 -0.800533 1 Na pz 6 -0.739579 1 Na s + 26 -0.634788 2 O py 40 0.634788 3 O py + + Vector 54 Occ=0.000000D+00 E= 1.117577D+00 Symmetry=b1 + MO Center= -5.0D-15, 1.7D-14, -2.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.059455 2 O px 39 1.059455 3 O px - 53 -0.829619 4 C px 21 -0.664919 2 O px + 25 1.059450 2 O px 39 1.059450 3 O px + 53 -0.829599 4 C px 21 -0.664919 2 O px 35 -0.664919 3 O px 17 0.258659 1 Na d 1 - 7 -0.197745 1 Na px 67 0.144310 5 C px - 49 0.112210 4 C px 28 -0.062013 2 O d -2 - - Vector 55 Occ=0.000000D+00 E= 1.182932D+00 Symmetry=a1 - MO Center= 1.0D-17, 1.6D-15, 1.8D-01, r^2= 3.5D+00 + 7 -0.197748 1 Na px 67 0.144305 5 C px + 49 0.112207 4 C px 28 -0.062015 2 O d -2 + + Vector 55 Occ=0.000000D+00 E= 1.182931D+00 Symmetry=a1 + MO Center= -1.9D-17, -2.4D-14, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.766058 4 C s 27 -1.246852 2 O pz - 41 -1.246852 3 O pz 6 -0.904735 1 Na s - 9 -0.869214 1 Na pz 24 -0.693461 2 O s - 38 -0.693461 3 O s 55 -0.608654 4 C pz - 23 0.605590 2 O pz 37 0.605590 3 O pz - - Vector 56 Occ=0.000000D+00 E= 1.328599D+00 Symmetry=b2 - MO Center= -5.3D-17, -3.6D-15, -1.1D-01, r^2= 3.8D+00 + 52 1.766142 4 C s 27 -1.246857 2 O pz + 41 -1.246857 3 O pz 6 -0.904709 1 Na s + 9 -0.869176 1 Na pz 24 -0.693417 2 O s + 38 -0.693417 3 O s 23 0.605593 2 O pz + 37 0.605593 3 O pz 55 -0.608472 4 C pz + + Vector 56 Occ=0.000000D+00 E= 1.328598D+00 Symmetry=b2 + MO Center= -8.3D-17, 2.0D-14, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.415332 2 O pz 41 -1.415332 3 O pz - 54 1.150584 4 C py 8 -0.700032 1 Na py - 15 -0.669018 1 Na d -1 23 -0.650646 2 O pz - 37 0.650646 3 O pz 68 0.609607 5 C py - 24 0.432746 2 O s 38 -0.432746 3 O s - + 27 1.415343 2 O pz 41 -1.415343 3 O pz + 54 1.150628 4 C py 8 -0.700052 1 Na py + 15 -0.669028 1 Na d -1 23 -0.650647 2 O pz + 37 0.650647 3 O pz 68 0.609573 5 C py + 24 0.432751 2 O s 38 -0.432751 3 O s + Vector 57 Occ=0.000000D+00 E= 1.397999D+00 Symmetry=b1 - MO Center= 2.4D-17, 9.7D-14, 9.3D-01, r^2= 1.6D+00 + MO Center= 2.9D-17, 9.5D-14, 9.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.625979 4 C d 1 73 -0.500699 5 C d 1 - 53 0.247891 4 C px 28 0.236511 2 O d -2 - 42 -0.236511 3 O d -2 17 0.123786 1 Na d 1 - 63 0.123349 5 C px 49 -0.100620 4 C px - 25 -0.099308 2 O px 39 -0.099308 3 O px - - Vector 58 Occ=0.000000D+00 E= 1.446612D+00 Symmetry=a2 - MO Center= 5.1D-17, -3.4D-14, 3.6D-01, r^2= 1.5D+00 + 59 0.625980 4 C d 1 73 -0.500702 5 C d 1 + 53 0.247885 4 C px 28 0.236510 2 O d -2 + 42 -0.236510 3 O d -2 17 0.123789 1 Na d 1 + 63 0.123350 5 C px 49 -0.100618 4 C px + 25 -0.099304 2 O px 39 -0.099304 3 O px + + Vector 58 Occ=0.000000D+00 E= 1.446608D+00 Symmetry=a2 + MO Center= -1.4D-16, -3.3D-14, 3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.605274 4 C d -2 28 -0.290772 2 O d -2 - 42 -0.290772 3 O d -2 31 0.261642 2 O d 1 - 45 -0.261642 3 O d 1 70 0.217888 5 C d -2 - 25 0.137397 2 O px 39 -0.137397 3 O px - 14 0.084805 1 Na d -2 21 0.054871 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.711221D+00 Symmetry=a2 - MO Center= 5.9D-17, 4.6D-15, 1.9D+00, r^2= 9.2D-01 + 56 0.605277 4 C d -2 28 -0.290776 2 O d -2 + 42 -0.290776 3 O d -2 31 0.261638 2 O d 1 + 45 -0.261638 3 O d 1 70 0.217884 5 C d -2 + 25 0.137403 2 O px 39 -0.137403 3 O px + 14 0.084807 1 Na d -2 21 0.054863 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.711219D+00 Symmetry=a2 + MO Center= 3.4D-16, 4.4D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.969152 5 C d -2 28 0.129161 2 O d -2 - 42 0.129161 3 O d -2 31 -0.082721 2 O d 1 - 45 0.082721 3 O d 1 56 -0.071975 4 C d -2 - 21 -0.052231 2 O px 35 0.052231 3 O px - 25 0.046194 2 O px 39 -0.046194 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.736535D+00 Symmetry=a1 - MO Center= 1.4D-16, -2.7D-14, -2.2D-01, r^2= 2.8D+00 + 70 0.969153 5 C d -2 28 0.129161 2 O d -2 + 42 0.129161 3 O d -2 31 -0.082718 2 O d 1 + 45 0.082718 3 O d 1 56 -0.071974 4 C d -2 + 21 -0.052229 2 O px 35 0.052229 3 O px + 25 0.046192 2 O px 39 -0.046192 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.736533D+00 Symmetry=a1 + MO Center= 1.2D-16, -4.0D-14, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.546207 2 O s 38 2.546207 3 O s - 55 1.601191 4 C pz 20 -1.150223 2 O s - 34 -1.150223 3 O s 52 -1.077891 4 C s - 26 0.940916 2 O py 40 -0.940916 3 O py - 9 -0.856861 1 Na pz 6 -0.811220 1 Na s - - Vector 61 Occ=0.000000D+00 E= 1.779692D+00 Symmetry=a1 - MO Center= -1.6D-17, 9.2D-14, 6.5D-01, r^2= 2.0D+00 + 24 2.546229 2 O s 38 2.546229 3 O s + 55 1.601019 4 C pz 20 -1.150254 2 O s + 34 -1.150254 3 O s 52 -1.078054 4 C s + 26 0.940920 2 O py 40 -0.940920 3 O py + 9 -0.856882 1 Na pz 6 -0.811247 1 Na s + + Vector 61 Occ=0.000000D+00 E= 1.779691D+00 Symmetry=a1 + MO Center= 5.5D-17, 9.3D-14, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.536659 4 C s 66 -1.358599 5 C s - 55 1.084093 4 C pz 24 -0.736313 2 O s - 38 -0.736313 3 O s 48 -0.641564 4 C s - 27 -0.465270 2 O pz 41 -0.465270 3 O pz - 58 0.443000 4 C d 0 20 0.382743 2 O s - - Vector 62 Occ=0.000000D+00 E= 1.834923D+00 Symmetry=b2 - MO Center= 4.1D-17, 2.2D-13, 1.5D-01, r^2= 2.0D+00 + 52 2.536492 4 C s 66 -1.358651 5 C s + 55 1.084273 4 C pz 24 -0.736054 2 O s + 38 -0.736054 3 O s 48 -0.641595 4 C s + 27 -0.465295 2 O pz 41 -0.465295 3 O pz + 58 0.443023 4 C d 0 20 0.382639 2 O s + + Vector 62 Occ=0.000000D+00 E= 1.834917D+00 Symmetry=b2 + MO Center= 2.6D-18, 2.1D-13, 1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.556493 2 O d 0 44 -0.556493 3 O d 0 - 57 -0.483567 4 C d -1 68 0.468712 5 C py - 24 0.390374 2 O s 38 -0.390374 3 O s - 22 0.277916 2 O py 36 0.277916 3 O py - 15 0.261411 1 Na d -1 8 0.226578 1 Na py - + 57 -0.483556 4 C d -1 68 0.468872 5 C py + 24 0.390032 2 O s 38 -0.390032 3 O s + 22 0.277929 2 O py 36 0.277929 3 O py + 15 0.261385 1 Na d -1 8 0.226563 1 Na py + Vector 63 Occ=0.000000D+00 E= 1.861924D+00 Symmetry=a2 - MO Center= 9.8D-16, 3.6D-12, -3.9D-02, r^2= 1.9D+00 + MO Center= 9.7D-16, 3.7D-12, -3.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.547341 2 O d 1 45 -0.547341 3 O d 1 - 28 0.452350 2 O d -2 42 0.452350 3 O d -2 - 14 0.112976 1 Na d -2 25 0.079424 2 O px - 39 -0.079424 3 O px 21 -0.052421 2 O px - 35 0.052421 3 O px 70 -0.031817 5 C d -2 - - Vector 64 Occ=0.000000D+00 E= 1.873130D+00 Symmetry=b1 - MO Center= -2.8D-17, -3.6D-12, 2.5D-01, r^2= 2.4D+00 + 31 0.547344 2 O d 1 45 -0.547344 3 O d 1 + 28 0.452346 2 O d -2 42 0.452346 3 O d -2 + 14 0.112980 1 Na d -2 25 0.079423 2 O px + 39 -0.079423 3 O px 21 -0.052419 2 O px + 35 0.052419 3 O px 70 -0.031818 5 C d -2 + + Vector 64 Occ=0.000000D+00 E= 1.873132D+00 Symmetry=b1 + MO Center= -2.4D-17, -3.7D-12, 2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.618914 2 O d 1 45 0.618914 3 O d 1 - 73 0.404782 5 C d 1 28 0.213901 2 O d -2 - 42 -0.213901 3 O d -2 17 0.189365 1 Na d 1 - 67 0.126722 5 C px 7 -0.125430 1 Na px - 59 0.100251 4 C d 1 53 -0.094375 4 C px - - Vector 65 Occ=0.000000D+00 E= 1.899057D+00 Symmetry=b2 - MO Center= -9.0D-16, 4.2D-14, 8.0D-02, r^2= 2.5D+00 + 31 0.618917 2 O d 1 45 0.618917 3 O d 1 + 73 0.404773 5 C d 1 28 0.213903 2 O d -2 + 42 -0.213903 3 O d -2 17 0.189369 1 Na d 1 + 67 0.126718 5 C px 7 -0.125434 1 Na px + 59 0.100255 4 C d 1 53 -0.094368 4 C px + + Vector 65 Occ=0.000000D+00 E= 1.899049D+00 Symmetry=b2 + MO Center= -8.7D-16, 3.8D-14, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.363708 4 C py 24 3.174280 2 O s - 38 -3.174280 3 O s 68 -1.541192 5 C py - 20 -1.133916 2 O s 34 1.133916 3 O s - 26 0.743236 2 O py 40 0.743236 3 O py - 76 -0.529322 6 H s 78 0.529322 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.953411D+00 Symmetry=a1 - MO Center= 1.1D-16, -9.4D-14, 3.6D-01, r^2= 2.4D+00 + 54 3.363571 4 C py 24 3.174215 2 O s + 38 -3.174215 3 O s 68 -1.541085 5 C py + 20 -1.133904 2 O s 34 1.133904 3 O s + 26 0.743220 2 O py 40 0.743220 3 O py + 76 -0.529285 6 H s 78 0.529285 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.953406D+00 Symmetry=a1 + MO Center= 1.3D-16, -7.7D-14, 3.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.226849 4 C pz 52 -1.876320 4 C s - 24 0.996716 2 O s 38 0.996716 3 O s - 66 -0.903776 5 C s 9 0.789166 1 Na pz - 6 0.730119 1 Na s 30 -0.506388 2 O d 0 - 44 -0.506388 3 O d 0 26 0.503820 2 O py - - Vector 67 Occ=0.000000D+00 E= 2.001081D+00 Symmetry=b2 - MO Center= 2.5D-17, -6.6D-14, 3.3D-01, r^2= 2.3D+00 + 55 2.226831 4 C pz 52 -1.876340 4 C s + 24 0.996696 2 O s 38 0.996696 3 O s + 66 -0.903750 5 C s 9 0.789178 1 Na pz + 6 0.730135 1 Na s 30 -0.506390 2 O d 0 + 44 -0.506390 3 O d 0 26 0.503818 2 O py + + Vector 67 Occ=0.000000D+00 E= 2.001075D+00 Symmetry=b2 + MO Center= 2.1D-17, -7.3D-14, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.352855 4 C py 24 1.497217 2 O s - 38 -1.497217 3 O s 68 -0.950972 5 C py - 27 0.620982 2 O pz 41 -0.620982 3 O pz - 32 0.463042 2 O d 2 46 -0.463042 3 O d 2 - 71 0.414707 5 C d -1 57 -0.408998 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.079451D+00 Symmetry=a1 - MO Center= 5.5D-17, -1.1D-13, 1.2D+00, r^2= 2.2D+00 + 54 2.352984 4 C py 24 1.497320 2 O s + 38 -1.497320 3 O s 68 -0.951055 5 C py + 27 0.620999 2 O pz 41 -0.620999 3 O pz + 32 0.463045 2 O d 2 46 -0.463045 3 O d 2 + 71 0.414705 5 C d -1 57 -0.408996 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.079446D+00 Symmetry=a1 + MO Center= 7.5D-17, -1.1D-13, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.385174 5 C s 55 -0.808278 4 C pz - 74 -0.696685 5 C d 2 24 -0.551203 2 O s - 38 -0.551203 3 O s 62 -0.464770 5 C s - 60 -0.404350 4 C d 2 69 -0.391168 5 C pz - 75 -0.366528 6 H s 77 -0.366528 7 H s - - Vector 69 Occ=0.000000D+00 E= 2.097217D+00 Symmetry=b1 - MO Center= -1.2D-17, -2.1D-14, 8.7D-01, r^2= 2.3D+00 + 66 1.385162 5 C s 55 -0.808304 4 C pz + 74 -0.696673 5 C d 2 24 -0.551214 2 O s + 38 -0.551214 3 O s 62 -0.464762 5 C s + 60 -0.404367 4 C d 2 69 -0.391166 5 C pz + 75 -0.366522 6 H s 77 -0.366522 7 H s + + Vector 69 Occ=0.000000D+00 E= 2.097211D+00 Symmetry=b1 + MO Center= -1.9D-17, -2.1D-14, 8.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.701602 5 C d 1 53 -0.603325 4 C px - 28 0.420184 2 O d -2 42 -0.420184 3 O d -2 - 31 -0.382103 2 O d 1 45 -0.382103 3 O d 1 - 25 0.327426 2 O px 39 0.327426 3 O px - 67 0.276918 5 C px 49 -0.244195 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.120868D+00 Symmetry=b2 - MO Center= -4.5D-17, 2.2D-14, 1.4D+00, r^2= 2.4D+00 + 73 0.701601 5 C d 1 53 -0.603324 4 C px + 28 0.420188 2 O d -2 42 -0.420188 3 O d -2 + 31 -0.382099 2 O d 1 45 -0.382099 3 O d 1 + 25 0.327423 2 O px 39 0.327423 3 O px + 67 0.276919 5 C px 49 -0.244186 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.120863D+00 Symmetry=b2 + MO Center= -5.7D-17, 2.0D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.107860 4 C py 24 1.570414 2 O s - 38 -1.570414 3 O s 68 -1.346180 5 C py - 71 -0.760312 5 C d -1 75 -0.640279 6 H s - 77 0.640279 7 H s 20 -0.505791 2 O s - 34 0.505791 3 O s 27 0.475191 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.198619D+00 Symmetry=a1 - MO Center= 6.9D-17, -5.7D-14, 1.4D+00, r^2= 1.9D+00 + 54 2.107846 4 C py 24 1.570403 2 O s + 38 -1.570403 3 O s 68 -1.346183 5 C py + 71 -0.760308 5 C d -1 75 -0.640279 6 H s + 77 0.640279 7 H s 20 -0.505792 2 O s + 34 0.505792 3 O s 27 0.475183 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.198614D+00 Symmetry=a1 + MO Center= 6.9D-17, -5.2D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.196477 4 C pz 69 0.750906 5 C pz - 74 -0.668304 5 C d 2 66 -0.609073 5 C s - 72 -0.566977 5 C d 0 24 0.503722 2 O s - 38 0.503722 3 O s 60 0.449889 4 C d 2 - 75 -0.366584 6 H s 77 -0.366584 7 H s - - Vector 72 Occ=0.000000D+00 E= 2.475157D+00 Symmetry=a1 - MO Center= 3.4D-16, -2.3D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.196441 4 C pz 69 0.750889 5 C pz + 74 -0.668323 5 C d 2 66 -0.609013 5 C s + 72 -0.566965 5 C d 0 24 0.503715 2 O s + 38 0.503715 3 O s 60 0.449883 4 C d 2 + 75 -0.366595 6 H s 77 -0.366595 7 H s + + Vector 72 Occ=0.000000D+00 E= 2.475150D+00 Symmetry=a1 + MO Center= 3.4D-16, -1.9D-16, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.117627 5 C s 52 -2.486242 4 C s - 55 -2.252709 4 C pz 69 -1.458021 5 C pz - 72 0.863645 5 C d 0 60 0.611747 4 C d 2 - 58 -0.501019 4 C d 0 48 0.419423 4 C s - 51 -0.383354 4 C pz 65 -0.342429 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.507376D+00 Symmetry=b1 - MO Center= -2.2D-16, -3.5D-14, 5.3D-01, r^2= 1.7D+00 + 66 3.117651 5 C s 52 -2.486235 4 C s + 55 -2.252733 4 C pz 69 -1.458032 5 C pz + 72 0.863647 5 C d 0 60 0.611731 4 C d 2 + 58 -0.501012 4 C d 0 48 0.419436 4 C s + 51 -0.383358 4 C pz 65 -0.342425 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.507364D+00 Symmetry=b1 + MO Center= -2.3D-16, -3.4D-14, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.892801 4 C d 1 28 -0.582714 2 O d -2 - 42 0.582714 3 O d -2 73 0.458105 5 C d 1 - 25 -0.282538 2 O px 39 -0.282538 3 O px - 53 0.208522 4 C px 49 0.183588 4 C px - 17 -0.069016 1 Na d 1 63 0.061399 5 C px - - Vector 74 Occ=0.000000D+00 E= 2.667988D+00 Symmetry=a2 - MO Center= 1.0D-16, -2.0D-15, 3.2D-01, r^2= 1.6D+00 + 59 0.892796 4 C d 1 28 -0.582707 2 O d -2 + 42 0.582707 3 O d -2 73 0.458110 5 C d 1 + 25 -0.282531 2 O px 39 -0.282531 3 O px + 53 0.208513 4 C px 49 0.183577 4 C px + 17 -0.069016 1 Na d 1 63 0.061398 5 C px + + Vector 74 Occ=0.000000D+00 E= 2.667974D+00 Symmetry=a2 + MO Center= 3.1D-17, -1.7D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.034917 4 C d -2 28 0.548444 2 O d -2 - 42 0.548444 3 O d -2 31 -0.422803 2 O d 1 - 45 0.422803 3 O d 1 25 0.251473 2 O px - 39 -0.251473 3 O px 70 -0.113215 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.813262D+00 Symmetry=b2 - MO Center= -2.3D-17, 1.4D-13, 5.4D-01, r^2= 2.1D+00 + 56 1.034906 4 C d -2 28 0.548440 2 O d -2 + 42 0.548440 3 O d -2 31 -0.422798 2 O d 1 + 45 0.422798 3 O d 1 25 0.251469 2 O px + 39 -0.251469 3 O px 70 -0.113216 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.813242D+00 Symmetry=b2 + MO Center= 4.5D-16, 8.2D-14, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.304330 2 O s 38 -2.304330 3 O s - 54 2.129088 4 C py 27 0.916587 2 O pz - 41 -0.916587 3 O pz 50 0.870679 4 C py - 20 -0.839886 2 O s 34 0.839886 3 O s - 26 0.823384 2 O py 40 0.823384 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.942074D+00 Symmetry=a1 - MO Center= -8.5D-18, -5.6D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.304271 2 O s 38 -2.304271 3 O s + 54 2.129062 4 C py 27 0.916572 2 O pz + 41 -0.916572 3 O pz 50 0.870651 4 C py + 20 -0.839870 2 O s 34 0.839870 3 O s + 26 0.823363 2 O py 40 0.823363 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.942062D+00 Symmetry=a1 + MO Center= -1.4D-17, -4.0D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.602126 4 C s 24 2.495733 2 O s - 38 2.495733 3 O s 55 1.719724 4 C pz - 26 1.439629 2 O py 40 -1.439629 3 O py - 48 -1.378343 4 C s 32 -0.720748 2 O d 2 - 46 -0.720748 3 O d 2 20 -0.715237 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.005763D+00 Symmetry=b2 - MO Center= 5.7D-17, 3.4D-13, 4.9D-01, r^2= 2.1D+00 + 52 -2.602111 4 C s 24 2.495674 2 O s + 38 2.495674 3 O s 55 1.719697 4 C pz + 26 1.439605 2 O py 40 -1.439605 3 O py + 48 -1.378251 4 C s 32 -0.720739 2 O d 2 + 46 -0.720739 3 O d 2 20 -0.715238 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.005754D+00 Symmetry=b2 + MO Center= -1.6D-16, 2.5D-13, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.867898 2 O s 38 -1.867898 3 O s - 54 1.502245 4 C py 57 -1.163753 4 C d -1 - 50 1.120006 4 C py 26 0.909623 2 O py - 40 0.909623 3 O py 32 -0.612160 2 O d 2 - 46 0.612160 3 O d 2 68 -0.575010 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.116503D+00 Symmetry=a1 - MO Center= -3.1D-17, 3.7D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.867928 2 O s 38 -1.867928 3 O s + 54 1.502309 4 C py 57 -1.163743 4 C d -1 + 50 1.119990 4 C py 26 0.909631 2 O py + 40 0.909631 3 O py 32 -0.612156 2 O d 2 + 46 0.612156 3 O d 2 68 -0.575039 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.116485D+00 Symmetry=a1 + MO Center= -3.1D-17, 4.5D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.051011 4 C s 58 -1.002848 4 C d 0 - 60 -0.911030 4 C d 2 24 -0.768626 2 O s - 38 -0.768626 3 O s 29 -0.740808 2 O d -1 - 43 0.740808 3 O d -1 27 -0.623217 2 O pz - 41 -0.623217 3 O pz 48 0.593221 4 C s - + 52 1.051094 4 C s 58 -1.002821 4 C d 0 + 60 -0.911037 4 C d 2 24 -0.768708 2 O s + 38 -0.768708 3 O s 29 -0.740814 2 O d -1 + 43 0.740814 3 O d -1 27 -0.623217 2 O pz + 41 -0.623217 3 O pz 48 0.593230 4 C s + alpha - beta orbital overlaps ----------------------------- @@ -16854,117 +16115,105 @@ File balance: exchanges= 3 moved= 7 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20561682 + x = 0.00000000 y = 0.00000000 z = -0.20561366 moments of inertia (a.u.) ------------------ - 724.167275869073 0.000000000000 0.000000000000 - 0.000000000000 572.939849452777 0.000000000000 - 0.000000000000 0.000000000000 151.227426416297 - + 724.164963444402 0.000000000000 0.000000000000 + 0.000000000000 572.935181315753 0.000000000000 + 0.000000000000 0.000000000000 151.229782128649 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 -0.000000 0.000000 0.000000 - 1 0 0 1 -2.504758 -2.146623 1.185505 -1.543640 - - 2 2 0 0 -20.397151 -11.223535 -9.173615 0.000000 + 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 + 1 0 0 1 -2.504700 -2.146642 1.185468 -1.543527 + + 2 2 0 0 -20.397177 -11.223545 -9.173631 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -26.419231 -53.159566 -51.988348 78.728683 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.567348 -161.812386 -148.198921 305.443958 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - + 2 0 2 0 -26.419318 -53.160212 -51.988960 78.729855 + 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 -4.567458 -161.811257 -148.197854 305.441652 + Parallel integral file used 31 records with 0 large values Line search: - step= 1.00 grad=-2.8D-05 hess= 8.3D-06 energy= -390.213862 mode=downhill - new step= 1.66 predicted energy= -390.213865 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-2.8D-05 hess= 8.4D-06 energy= -390.213865 mode=downhill + new step= 1.66 predicted energy= -390.213868 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 4 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -2.00151758 - 2 o 8.0000 0.00000000 -1.12674675 -0.00375513 - 3 o 8.0000 0.00000000 1.12674675 -0.00375513 - 4 c 6.0000 0.00000000 0.00000000 0.59985211 - 5 c 6.0000 0.00000000 0.00000000 2.06917015 - 6 h 1.0000 0.00000000 -0.93585243 2.62022402 - 7 h 1.0000 0.00000000 0.93585243 2.62022402 - + 1 na 11.0000 0.00000000 0.00000000 -2.00149029 + 2 o 8.0000 0.00000000 -1.12676126 -0.00376444 + 3 o 8.0000 0.00000000 1.12676126 -0.00376444 + 4 c 6.0000 0.00000000 0.00000000 0.59984968 + 5 c 6.0000 0.00000000 0.00000000 2.06916632 + 6 h 1.0000 0.00000000 -0.93584698 2.62022282 + 7 h 1.0000 0.00000000 0.93584698 2.62022282 + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 169.0866596136 + Effective nuclear repulsion energy (a.u.) 169.0865453469 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.5537209293 - + 0.0000000000 0.0000000000 -1.5535106622 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -16979,18 +16228,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -17000,17 +16249,17 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.78231978 1.755 - 2 0.00000000 -2.12924261 -0.00709616 1.720 - 3 0.00000000 2.12924261 -0.00709616 1.720 - 4 0.00000000 0.00000000 1.13355613 2.000 - 5 0.00000000 0.00000000 3.91016461 2.000 - 6 0.00000000 -1.76850465 4.95150543 1.300 - 7 0.00000000 1.76850465 4.95150543 1.300 + 1 0.00000000 0.00000000 -3.78226821 1.755 + 2 0.00000000 -2.12927004 -0.00711375 1.720 + 3 0.00000000 2.12927004 -0.00711375 1.720 + 4 0.00000000 0.00000000 1.13355153 2.000 + 5 0.00000000 0.00000000 3.91015737 2.000 + 6 0.00000000 -1.76849435 4.95150315 1.300 + 7 0.00000000 1.76849435 4.95150315 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -17023,8 +16272,8 @@ rate(mb/s): 0.00e+00 0.00e+00 6 ( 16, 0 ) 0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 - molecular surface = 108.409 angstrom**2 - molecular volume = 64.357 angstrom**3 + molecular surface = 108.408 angstrom**2 + molecular volume = 86.647 angstrom**3 G(cav/disp) = 1.402 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -17045,7 +16294,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17063,7 +16312,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -17072,7 +16321,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -17087,7 +16336,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17102,7 +16351,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17116,16 +16365,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -17133,17 +16382,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 b1 8 a1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -17151,1663 +16400,1581 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 36.1 - Time prior to 1st pass: 36.1 + + Time after variat. SCF: 13.2 + Time prior to 1st pass: 13.2 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120109 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.205D+05 #integrals = 1.260D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 7 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640537 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1648626980 -5.59D+02 1.81D-03 2.73D-03 36.7 + d= 0,ls=0.0,diis 1 -390.1648666969 -5.59D+02 1.81D-03 2.73D-03 13.4 1.81D-03 2.66D-03 - d= 0,ls=0.0,diis 2 -390.1677410560 -2.88D-03 4.63D-04 1.27D-03 36.9 - 4.47D-04 1.21D-03 - d= 0,ls=0.0,diis 3 -390.1681845358 -4.43D-04 1.45D-04 2.64D-04 37.1 + d= 0,ls=0.0,diis 2 -390.1677450078 -2.88D-03 4.63D-04 1.27D-03 13.5 + 4.48D-04 1.21D-03 + d= 0,ls=0.0,diis 3 -390.1681885134 -4.44D-04 1.45D-04 2.64D-04 13.5 1.40D-04 2.60D-04 - d= 0,ls=0.0,diis 4 -390.1682674075 -8.29D-05 4.95D-05 5.32D-05 37.3 + d= 0,ls=0.0,diis 4 -390.1682713945 -8.29D-05 4.95D-05 5.32D-05 13.6 4.90D-05 5.29D-05 - d= 0,ls=0.0,diis 5 -390.1682873087 -1.99D-05 1.36D-05 1.91D-06 37.5 + d= 0,ls=0.0,diis 5 -390.1682912990 -1.99D-05 1.36D-05 1.91D-06 13.7 1.22D-05 1.61D-06 - d= 0,ls=0.0,diis 6 -390.1682882286 -9.20D-07 2.04D-06 1.37D-08 37.7 + d= 0,ls=0.0,diis 6 -390.1682922190 -9.20D-07 2.04D-06 1.37D-08 13.8 2.20D-06 1.62D-08 - Alternative 1 - -atmefc- energy = 0.354264667098 - -elcefc- energy = -0.438049210387 - -efcefc- energy = 0.041892271645 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.041892271645 - -allefc- energy = -0.083784543289 -0.083784543289 - -ecos - energy = 0.396156938743 - Alternative 2 - -atmefc- energy = 0.354264667098 - -elcefc- energy = -0.438049210387 - -allefc- energy = -0.083784543289 - -solnrg- energy = -0.041892271645 - -ecos - energy = 0.396156938743 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2101805132 -4.19D-02 1.59D-03 2.50D-03 38.0 + d= 0,ls=0.0,diis 1 -390.2101835794 -4.19D-02 1.59D-03 2.50D-03 13.9 1.59D-03 2.46D-03 - Alternative 1 - -atmefc- energy = 0.377134578431 - -elcefc- energy = -0.475433970229 - -efcefc- energy = 0.049149695899 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.049149695899 - -allefc- energy = -0.098299391798 -0.098299391798 - -ecos - energy = 0.426284274330 - Alternative 2 - -atmefc- energy = 0.377134578431 - -elcefc- energy = -0.475433970229 - -allefc- energy = -0.098299391798 - -solnrg- energy = -0.049149695899 - -ecos - energy = 0.426284274330 - d= 0,ls=0.0,diis 2 -390.2134951093 -3.31D-03 3.78D-04 8.96D-04 38.2 - 3.60D-04 8.65D-04 - Alternative 1 - -atmefc- energy = 0.365757012921 - -elcefc- energy = -0.462937373663 - -efcefc- energy = 0.048590180371 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048590180371 - -allefc- energy = -0.097180360742 -0.097180360742 - -ecos - energy = 0.414347193292 - Alternative 2 - -atmefc- energy = 0.365757012921 - -elcefc- energy = -0.462937373663 - -allefc- energy = -0.097180360742 - -solnrg- energy = -0.048590180371 - -ecos - energy = 0.414347193292 - d= 0,ls=0.0,diis 3 -390.2137286393 -2.34D-04 1.46D-04 3.56D-04 38.5 + d= 0,ls=0.0,diis 2 -390.2134980745 -3.31D-03 3.78D-04 8.96D-04 14.0 + 3.60D-04 8.66D-04 + d= 0,ls=0.0,diis 3 -390.2137315959 -2.34D-04 1.46D-04 3.56D-04 14.0 1.42D-04 3.50D-04 - Alternative 1 - -atmefc- energy = 0.367939793155 - -elcefc- energy = -0.465781911911 - -efcefc- energy = 0.048921059378 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048921059378 - -allefc- energy = -0.097842118756 -0.097842118756 - -ecos - energy = 0.416860852533 - Alternative 2 - -atmefc- energy = 0.367939793155 - -elcefc- energy = -0.465781911911 - -allefc- energy = -0.097842118756 - -solnrg- energy = -0.048921059378 - -ecos - energy = 0.416860852533 - d= 0,ls=0.0,diis 4 -390.2138483085 -1.20D-04 4.58D-05 4.13D-05 38.7 + d= 0,ls=0.0,diis 4 -390.2138512728 -1.20D-04 4.58D-05 4.13D-05 14.1 4.54D-05 4.05D-05 - Alternative 1 - -atmefc- energy = 0.368418912874 - -elcefc- energy = -0.466403674607 - -efcefc- energy = 0.048992380866 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048992380866 - -allefc- energy = -0.097984761733 -0.097984761733 - -ecos - energy = 0.417411293740 - Alternative 2 - -atmefc- energy = 0.368418912874 - -elcefc- energy = -0.466403674607 - -allefc- energy = -0.097984761733 - -solnrg- energy = -0.048992380866 - -ecos - energy = 0.417411293740 - d= 0,ls=0.0,diis 5 -390.2138650085 -1.67D-05 1.02D-05 1.12D-06 39.0 + d= 0,ls=0.0,diis 5 -390.2138679738 -1.67D-05 1.02D-05 1.12D-06 14.2 8.97D-06 9.42D-07 - Alternative 1 - -atmefc- energy = 0.367971360311 - -elcefc- energy = -0.465979341431 - -efcefc- energy = 0.049003990560 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.049003990560 - -allefc- energy = -0.098007981120 -0.098007981120 - -ecos - energy = 0.416975350871 - Alternative 2 - -atmefc- energy = 0.367971360311 - -elcefc- energy = -0.465979341431 - -allefc- energy = -0.098007981120 - -solnrg- energy = -0.049003990560 - -ecos - energy = 0.416975350871 - d= 0,ls=0.0,diis 6 -390.2138655351 -5.27D-07 1.48D-06 1.86D-08 39.2 + d= 0,ls=0.0,diis 6 -390.2138685004 -5.27D-07 1.48D-06 1.86D-08 14.3 1.66D-06 1.98D-08 - Total DFT energy = -390.213865535127 - One electron energy = -877.700809147200 - Coulomb energy = 361.319388986315 - Exchange-Corr. energy = -43.336080338762 - Nuclear repulsion energy = 169.086659613649 + Total DFT energy = -390.213868500364 + One electron energy = -877.700568088829 + Coulomb energy = 361.319257275693 + Exchange-Corr. energy = -43.336065290453 + Nuclear repulsion energy = 169.086545346896 - COSMO energy = 0.416975350871 + COSMO energy = 0.416962256329 - Numeric. integr. density = 40.999998570051 + Numeric. integr. density = 41.000002867195 - Total iterative time = 3.1s + Total iterative time = 1.1s COSMO solvation results ----------------------- - gas phase energy = -390.168288228583 - sol phase energy = -390.213865535127 - (electrostatic) solvation energy = 0.045577306543 ( 28.60 kcal/mol) - + gas phase energy = -390.168292218954 + sol phase energy = -390.213868500364 + (electrostatic) solvation energy = 0.045576281410 ( 28.60 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844498D+01 Symmetry=a1 - MO Center= -1.5D-23, -5.9D-22, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.5D-23, -5.8D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909420D+01 Symmetry=b2 - MO Center= -3.6D-17, -9.4D-11, -3.7D-03, r^2= 1.3D+00 + MO Center= 7.2D-18, 1.6D-10, -3.7D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703708 2 O s 33 -0.703708 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909413D+01 Symmetry=a1 - MO Center= -1.4D-20, 9.4D-11, -3.7D-03, r^2= 1.3D+00 + MO Center= 9.0D-29, -1.6D-10, -3.7D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - - Vector 4 Occ=1.000000D+00 E=-1.027564D+01 Symmetry=a1 - MO Center= -1.3D-20, -2.2D-17, 6.0D-01, r^2= 2.8D-02 + + Vector 4 Occ=1.000000D+00 E=-1.027565D+01 Symmetry=a1 + MO Center= 7.3D-20, -7.6D-18, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.995136 4 C s 48 0.036589 4 C s - - Vector 5 Occ=1.000000D+00 E=-1.019471D+01 Symmetry=a1 - MO Center= 1.3D-20, 2.5D-20, 2.1D+00, r^2= 2.8D-02 + 47 0.995136 4 C s 48 0.036588 4 C s + + Vector 5 Occ=1.000000D+00 E=-1.019472D+01 Symmetry=a1 + MO Center= -1.5D-21, 3.7D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994986 5 C s 62 0.035514 5 C s - - Vector 6 Occ=1.000000D+00 E=-2.182368D+00 Symmetry=a1 - MO Center= 1.7D-17, -8.2D-19, -2.0D+00, r^2= 2.1D-01 + + Vector 6 Occ=1.000000D+00 E=-2.182366D+00 Symmetry=a1 + MO Center= -2.8D-17, -1.3D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026783 1 Na s 1 -0.246127 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.115117D+00 Symmetry=b1 - MO Center= -3.1D-14, -1.8D-17, -2.0D+00, r^2= 2.4D-01 + + Vector 7 Occ=1.000000D+00 E=-1.115115D+00 Symmetry=b1 + MO Center= 4.8D-14, 6.4D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996057 1 Na px - - Vector 8 Occ=1.000000D+00 E=-1.115089D+00 Symmetry=a1 - MO Center= 3.1D-14, 8.1D-16, -2.0D+00, r^2= 3.3D-01 + + Vector 8 Occ=1.000000D+00 E=-1.115087D+00 Symmetry=a1 + MO Center= -4.8D-14, -3.9D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.983906 1 Na pz 24 0.040797 2 O s - 38 0.040797 3 O s 20 0.035888 2 O s - 34 0.035888 3 O s 48 0.028620 4 C s - - Vector 9 Occ=1.000000D+00 E=-1.114169D+00 Symmetry=b2 - MO Center= 1.6D-17, -5.1D-16, -2.0D+00, r^2= 2.4D-01 + 5 0.983905 1 Na pz 24 0.040798 2 O s + 38 0.040798 3 O s 20 0.035889 2 O s + 34 0.035889 3 O s 48 0.028620 4 C s + + Vector 9 Occ=1.000000D+00 E=-1.114168D+00 Symmetry=b2 + MO Center= 9.2D-18, 2.8D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995053 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.023824D+00 Symmetry=a1 - MO Center= 6.4D-18, 4.7D-15, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.023818D+00 Symmetry=a1 + MO Center= -5.6D-17, 1.1D-14, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.280468 2 O s 34 0.280468 3 O s - 24 0.273586 2 O s 38 0.273586 3 O s - 48 0.255932 4 C s 5 -0.152414 1 Na pz - 47 -0.133339 4 C s 19 -0.129645 2 O s - 33 -0.129645 3 O s 22 0.098661 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.329781D-01 Symmetry=b2 - MO Center= 5.0D-31, -5.2D-15, 1.5D-01, r^2= 1.4D+00 + 20 0.280469 2 O s 34 0.280469 3 O s + 24 0.273589 2 O s 38 0.273589 3 O s + 48 0.255930 4 C s 5 -0.152418 1 Na pz + 47 -0.133337 4 C s 19 -0.129645 2 O s + 33 -0.129645 3 O s 22 0.098660 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.329748D-01 Symmetry=b2 + MO Center= 7.1D-16, -1.2D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.337146 2 O s 38 -0.337146 3 O s - 20 0.331756 2 O s 34 -0.331756 3 O s - 50 -0.255713 4 C py 19 -0.151905 2 O s - 33 0.151905 3 O s 22 0.076077 2 O py - 36 0.076077 3 O py 23 0.050827 2 O pz - - Vector 12 Occ=1.000000D+00 E=-7.152985D-01 Symmetry=a1 - MO Center= 1.6D-17, -9.5D-16, 1.7D+00, r^2= 1.3D+00 + 24 0.337151 2 O s 38 -0.337151 3 O s + 20 0.331757 2 O s 34 -0.331757 3 O s + 50 -0.255705 4 C py 19 -0.151905 2 O s + 33 0.151905 3 O s 22 0.076076 2 O py + 36 0.076076 3 O py 23 0.050826 2 O pz + + Vector 12 Occ=1.000000D+00 E=-7.153010D-01 Symmetry=a1 + MO Center= 1.1D-16, 3.8D-15, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.376888 5 C s 66 0.374221 5 C s - 51 0.212769 4 C pz 61 -0.191776 5 C s - 48 0.121655 4 C s 75 0.120469 6 H s - 77 0.120469 7 H s 24 -0.114438 2 O s - 38 -0.114438 3 O s 20 -0.096381 2 O s - - Vector 13 Occ=1.000000D+00 E=-5.111249D-01 Symmetry=a1 - MO Center= -7.0D-17, 6.5D-16, 1.2D+00, r^2= 2.7D+00 + 62 0.376888 5 C s 66 0.374220 5 C s + 51 0.212768 4 C pz 61 -0.191776 5 C s + 48 0.121658 4 C s 75 0.120469 6 H s + 77 0.120469 7 H s 24 -0.114441 2 O s + 38 -0.114441 3 O s 20 -0.096384 2 O s + + Vector 13 Occ=1.000000D+00 E=-5.111282D-01 Symmetry=a1 + MO Center= 2.7D-17, 5.3D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.312153 5 C pz 48 -0.270246 4 C s - 52 -0.238078 4 C s 24 0.219642 2 O s + 65 0.312154 5 C pz 48 -0.270249 4 C s + 52 -0.238083 4 C s 24 0.219642 2 O s 38 0.219642 3 O s 20 0.143266 2 O s 34 0.143266 3 O s 66 0.135231 5 C s 22 -0.133564 2 O py 36 0.133564 3 O py - - Vector 14 Occ=1.000000D+00 E=-4.446937D-01 Symmetry=b2 - MO Center= 2.1D-16, 1.7D-14, 1.5D+00, r^2= 2.7D+00 + + Vector 14 Occ=1.000000D+00 E=-4.446949D-01 Symmetry=b2 + MO Center= 1.0D-16, -7.2D-14, 1.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.377826 5 C py 50 0.213007 4 C py - 75 -0.182812 6 H s 77 0.182812 7 H s - 68 0.173684 5 C py 23 -0.163582 2 O pz - 37 0.163582 3 O pz 24 0.161079 2 O s - 38 -0.161079 3 O s 22 -0.120427 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.346283D-01 Symmetry=a1 - MO Center= -1.0D-15, -1.9D-14, 5.3D-01, r^2= 2.4D+00 + 64 0.377831 5 C py 50 0.213005 4 C py + 75 -0.182814 6 H s 77 0.182814 7 H s + 68 0.173685 5 C py 23 -0.163578 2 O pz + 37 0.163578 3 O pz 24 0.161075 2 O s + 38 -0.161075 3 O s 22 -0.120424 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.346278D-01 Symmetry=a1 + MO Center= -1.3D-15, 9.0D-14, 5.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.342363 4 C pz 22 -0.303953 2 O py - 36 0.303953 3 O py 65 -0.235309 5 C pz - 24 0.204755 2 O s 38 0.204755 3 O s + 51 0.342366 4 C pz 22 -0.303951 2 O py + 36 0.303951 3 O py 65 -0.235314 5 C pz + 24 0.204752 2 O s 38 0.204752 3 O s 26 -0.177124 2 O py 40 0.177124 3 O py - 69 -0.128617 5 C pz 20 0.112811 2 O s - - Vector 16 Occ=1.000000D+00 E=-4.055322D-01 Symmetry=b1 - MO Center= 9.0D-16, 3.6D-15, 4.2D-01, r^2= 1.7D+00 + 69 -0.128618 5 C pz 20 0.112809 2 O s + + Vector 16 Occ=1.000000D+00 E=-4.055292D-01 Symmetry=b1 + MO Center= 9.0D-16, 6.4D-15, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.365500 4 C px 21 0.303124 2 O px - 35 0.303124 3 O px 25 0.187345 2 O px - 39 0.187345 3 O px 53 0.188095 4 C px - 63 0.173228 5 C px 67 0.105428 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.878279D-01 Symmetry=b2 - MO Center= -1.9D-16, 6.7D-15, 8.0D-01, r^2= 3.1D+00 + 49 0.365499 4 C px 21 0.303122 2 O px + 35 0.303122 3 O px 25 0.187345 2 O px + 39 0.187345 3 O px 53 0.188097 4 C px + 63 0.173234 5 C px 67 0.105432 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.878274D-01 Symmetry=b2 + MO Center= -4.3D-16, -1.8D-14, 8.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.299219 4 C py 64 -0.267446 5 C py - 22 -0.255277 2 O py 36 -0.255277 3 O py - 23 -0.194146 2 O pz 37 0.194146 3 O pz - 75 0.154472 6 H s 77 -0.154472 7 H s - 26 -0.153639 2 O py 40 -0.153639 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.650881D-01 Symmetry=a1 - MO Center= -7.4D-17, 1.3D-14, 2.2D-01, r^2= 2.3D+00 + 50 0.299222 4 C py 64 -0.267442 5 C py + 22 -0.255279 2 O py 36 -0.255279 3 O py + 23 -0.194148 2 O pz 37 0.194148 3 O pz + 75 0.154470 6 H s 77 -0.154470 7 H s + 26 -0.153641 2 O py 40 -0.153641 3 O py + + Vector 18 Occ=1.000000D+00 E=-2.650893D-01 Symmetry=a1 + MO Center= -3.1D-16, 1.2D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403570 2 O pz 37 0.403570 3 O pz - 27 0.281459 2 O pz 41 0.281459 3 O pz - 65 0.239263 5 C pz 66 -0.232373 5 C s - 6 -0.182378 1 Na s 51 -0.128437 4 C pz - 69 0.110074 5 C pz 76 0.100776 6 H s - - Vector 19 Occ=1.000000D+00 E=-2.623626D-01 Symmetry=a2 - MO Center= -2.1D-16, 8.8D-16, 7.9D-03, r^2= 1.8D+00 + 23 0.403573 2 O pz 37 0.403573 3 O pz + 27 0.281461 2 O pz 41 0.281461 3 O pz + 65 0.239256 5 C pz 66 -0.232369 5 C s + 6 -0.182380 1 Na s 51 -0.128434 4 C pz + 69 0.110068 5 C pz 76 0.100774 6 H s + + Vector 19 Occ=1.000000D+00 E=-2.623634D-01 Symmetry=a2 + MO Center= -5.3D-16, -6.9D-15, 7.9D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456676 2 O px 35 -0.456676 3 O px 25 0.356788 2 O px 39 -0.356788 3 O px - 56 -0.040924 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.414841D-01 Symmetry=b2 - MO Center= -6.8D-17, -1.7D-14, 9.0D-02, r^2= 2.1D+00 + 56 -0.040923 4 C d -2 + + Vector 20 Occ=1.000000D+00 E=-2.414861D-01 Symmetry=b2 + MO Center= -5.1D-17, -2.0D-14, 9.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.336374 2 O pz 37 0.336374 3 O pz - 22 0.321000 2 O py 36 0.321000 3 O py - 26 0.259004 2 O py 40 0.259004 3 O py + 22 0.320999 2 O py 36 0.320999 3 O py + 26 0.259003 2 O py 40 0.259003 3 O py 27 -0.228267 2 O pz 41 0.228267 3 O pz - 54 0.148964 4 C py 64 -0.074310 5 C py - - Vector 21 Occ=1.000000D+00 E=-2.313540D-01 Symmetry=b1 - MO Center= -3.0D-17, -5.9D-15, 1.7D+00, r^2= 1.9D+00 + 54 0.148961 4 C py 64 -0.074309 5 C py + + Vector 21 Occ=1.000000D+00 E=-2.313554D-01 Symmetry=b1 + MO Center= -5.2D-16, 2.1D-15, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.549954 5 C px 67 0.470252 5 C px - 21 -0.207965 2 O px 35 -0.207965 3 O px - 25 -0.155665 2 O px 39 -0.155665 3 O px - 7 -0.043892 1 Na px 59 -0.031710 4 C d 1 - 49 0.030380 4 C px - - Vector 22 Occ=0.000000D+00 E=-4.138633D-03 Symmetry=a1 - MO Center= -9.3D-17, -1.7D-16, -2.3D+00, r^2= 9.0D+00 + 63 0.549950 5 C px 67 0.470248 5 C px + 21 -0.207970 2 O px 35 -0.207970 3 O px + 25 -0.155668 2 O px 39 -0.155668 3 O px + 7 -0.043893 1 Na px 59 -0.031710 4 C d 1 + 49 0.030383 4 C px + + Vector 22 Occ=0.000000D+00 E=-4.138524D-03 Symmetry=a1 + MO Center= 5.2D-15, -5.6D-14, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141453 1 Na s 2 -0.199680 1 Na s - 66 -0.189408 5 C s 24 -0.130619 2 O s - 38 -0.130619 3 O s 9 -0.111071 1 Na pz - 6 -0.092594 1 Na s 23 0.067517 2 O pz - 37 0.067517 3 O pz 20 -0.059468 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.857697D-02 Symmetry=b1 - MO Center= 7.3D-15, 3.8D-16, -2.0D+00, r^2= 1.4D+01 + 10 1.141461 1 Na s 2 -0.199679 1 Na s + 66 -0.189409 5 C s 24 -0.130623 2 O s + 38 -0.130623 3 O s 9 -0.111073 1 Na pz + 6 -0.092603 1 Na s 23 0.067516 2 O pz + 37 0.067516 3 O pz 20 -0.059469 2 O s + + Vector 23 Occ=0.000000D+00 E= 2.857692D-02 Symmetry=b1 + MO Center= -5.2D-15, 4.3D-17, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.022639 1 Na px 49 -0.150269 4 C px - 53 -0.149697 4 C px 3 -0.058921 1 Na px - 67 0.052063 5 C px 7 -0.030116 1 Na px - - Vector 24 Occ=0.000000D+00 E= 2.916726D-02 Symmetry=b2 - MO Center= 4.7D-17, 6.9D-15, -2.1D+00, r^2= 1.5D+01 + 11 1.022636 1 Na px 49 -0.150280 4 C px + 53 -0.149710 4 C px 3 -0.058921 1 Na px + 67 0.052071 5 C px 7 -0.030116 1 Na px + + Vector 24 Occ=0.000000D+00 E= 2.916728D-02 Symmetry=b2 + MO Center= 1.4D-16, 2.4D-12, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086442 1 Na py 24 0.112716 2 O s - 38 -0.112716 3 O s 8 -0.090125 1 Na py - 50 0.052845 4 C py 26 -0.050046 2 O py - 40 -0.050046 3 O py 4 -0.049080 1 Na py - 20 0.047943 2 O s 34 -0.047943 3 O s - - Vector 25 Occ=0.000000D+00 E= 3.526506D-02 Symmetry=a1 - MO Center= -7.5D-15, -4.9D-15, -1.7D+00, r^2= 1.6D+01 + 12 1.086444 1 Na py 24 0.112718 2 O s + 38 -0.112718 3 O s 8 -0.090128 1 Na py + 50 0.052846 4 C py 26 -0.050046 2 O py + 40 -0.050046 3 O py 4 -0.049079 1 Na py + 20 0.047944 2 O s 34 -0.047944 3 O s + + Vector 25 Occ=0.000000D+00 E= 3.526475D-02 Symmetry=a1 + MO Center= 1.0D-15, -2.5D-12, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.224413 1 Na pz 10 0.453544 1 Na s - 6 -0.355607 1 Na s 66 -0.249885 5 C s - 9 -0.230853 1 Na pz 24 -0.178375 2 O s - 38 -0.178375 3 O s 55 -0.111807 4 C pz - 52 -0.097694 4 C s 76 0.094202 6 H s - - Vector 26 Occ=0.000000D+00 E= 8.296519D-02 Symmetry=b1 - MO Center= -6.3D-16, 1.1D-15, 5.3D-01, r^2= 2.6D+00 + 13 1.224413 1 Na pz 10 0.453543 1 Na s + 6 -0.355610 1 Na s 66 -0.249881 5 C s + 9 -0.230856 1 Na pz 24 -0.178376 2 O s + 38 -0.178376 3 O s 55 -0.111817 4 C pz + 52 -0.097684 4 C s 76 0.094200 6 H s + + Vector 26 Occ=0.000000D+00 E= 8.295775D-02 Symmetry=b1 + MO Center= -1.2D-16, -1.8D-15, 5.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.635204 4 C px 49 0.575964 4 C px - 67 -0.355211 5 C px 25 -0.342165 2 O px - 39 -0.342165 3 O px 21 -0.298712 2 O px - 35 -0.298712 3 O px 11 0.247927 1 Na px - 63 -0.229956 5 C px 7 -0.151997 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.324819D-01 Symmetry=a1 - MO Center= 1.9D-16, 5.2D-15, -3.0D+00, r^2= 9.5D+00 + 53 0.635191 4 C px 49 0.575960 4 C px + 67 -0.355213 5 C px 25 -0.342157 2 O px + 39 -0.342157 3 O px 21 -0.298711 2 O px + 35 -0.298711 3 O px 11 0.247936 1 Na px + 63 -0.229960 5 C px 7 -0.151981 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.324826D-01 Symmetry=a1 + MO Center= -3.8D-15, 1.3D-13, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.980935 1 Na s 10 -1.705352 1 Na s - 9 -0.421363 1 Na pz 13 0.369540 1 Na pz - 66 0.132901 5 C s 76 -0.095744 6 H s - 78 -0.095744 7 H s 5 0.075311 1 Na pz + 6 1.980927 1 Na s 10 -1.705343 1 Na s + 9 -0.421383 1 Na pz 13 0.369548 1 Na pz + 66 0.132904 5 C s 76 -0.095739 6 H s + 78 -0.095739 7 H s 5 0.075315 1 Na pz 23 0.074942 2 O pz 37 0.074942 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.500296D-01 Symmetry=a1 - MO Center= -8.8D-17, -1.2D-16, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.500304D-01 Symmetry=a1 + MO Center= -4.5D-16, 2.5D-15, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.822425 5 C s 76 -1.406559 6 H s - 78 -1.406559 7 H s 69 0.689190 5 C pz - 10 0.381981 1 Na s 13 0.252654 1 Na pz - 65 0.245505 5 C pz 6 -0.233402 1 Na s - 62 0.175372 5 C s 61 -0.121266 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.678640D-01 Symmetry=b2 - MO Center= 2.7D-17, -5.5D-15, 9.4D-01, r^2= 9.5D+00 + 66 1.822446 5 C s 76 -1.406568 6 H s + 78 -1.406568 7 H s 69 0.689190 5 C pz + 10 0.381972 1 Na s 13 0.252652 1 Na pz + 65 0.245503 5 C pz 6 -0.233386 1 Na s + 62 0.175373 5 C s 61 -0.121266 5 C s + + Vector 29 Occ=0.000000D+00 E= 1.678634D-01 Symmetry=b2 + MO Center= -4.8D-16, -5.1D-15, 9.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.267964 6 H s 78 -1.267964 7 H s - 68 1.154011 5 C py 8 0.852248 1 Na py - 12 -0.485407 1 Na py 64 0.332906 5 C py - 54 -0.151505 4 C py 4 -0.134505 1 Na py - 50 0.105996 4 C py 24 0.066703 2 O s - - Vector 30 Occ=0.000000D+00 E= 1.771613D-01 Symmetry=b1 - MO Center= 6.9D-16, 1.1D-15, -2.0D+00, r^2= 7.8D+00 + 76 1.267985 6 H s 78 -1.267985 7 H s + 68 1.154024 5 C py 8 0.852219 1 Na py + 12 -0.485390 1 Na py 64 0.332910 5 C py + 54 -0.151491 4 C py 4 -0.134500 1 Na py + 50 0.106007 4 C py 24 0.066715 2 O s + + Vector 30 Occ=0.000000D+00 E= 1.771614D-01 Symmetry=b1 + MO Center= 4.0D-15, 1.4D-15, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.380580 1 Na px 11 -0.862089 1 Na px - 3 -0.222573 1 Na px 25 -0.092607 2 O px - 39 -0.092607 3 O px 21 -0.089625 2 O px - 35 -0.089625 3 O px 53 0.060185 4 C px - 63 0.040641 5 C px 49 0.027867 4 C px - - Vector 31 Occ=0.000000D+00 E= 1.993735D-01 Symmetry=b2 - MO Center= 1.4D-17, -2.3D-16, -4.9D-01, r^2= 1.1D+01 + 7 1.380583 1 Na px 11 -0.862090 1 Na px + 3 -0.222574 1 Na px 25 -0.092605 2 O px + 39 -0.092605 3 O px 21 -0.089623 2 O px + 35 -0.089623 3 O px 53 0.060170 4 C px + 63 0.040645 5 C px 49 0.027858 4 C px + + Vector 31 Occ=0.000000D+00 E= 1.993743D-01 Symmetry=b2 + MO Center= -2.2D-16, 6.7D-16, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.164436 1 Na py 76 -1.027308 6 H s - 78 1.027308 7 H s 68 -0.910287 5 C py - 12 -0.698715 1 Na py 64 -0.274172 5 C py - 4 -0.176154 1 Na py 54 0.170007 4 C py - 24 0.163074 2 O s 38 -0.163074 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.324775D-01 Symmetry=a1 - MO Center= -6.9D-16, -6.2D-15, -1.0D+00, r^2= 8.1D+00 + 8 1.164463 1 Na py 76 -1.027274 6 H s + 78 1.027274 7 H s 68 -0.910250 5 C py + 12 -0.698725 1 Na py 64 -0.274162 5 C py + 4 -0.176157 1 Na py 54 0.169991 4 C py + 24 0.163073 2 O s 38 -0.163073 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.324780D-01 Symmetry=a1 + MO Center= -6.0D-16, -1.8D-14, -1.0D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.482602 1 Na pz 52 1.275580 4 C s - 66 -1.193599 5 C s 69 0.895127 5 C pz - 6 0.883477 1 Na s 55 0.853859 4 C pz - 13 -0.732223 1 Na pz 10 -0.501808 1 Na s - 24 -0.332469 2 O s 38 -0.332469 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.801215D-01 Symmetry=a1 - MO Center= 2.6D-16, 4.3D-16, 9.5D-01, r^2= 5.3D+00 + 9 1.482581 1 Na pz 52 1.275725 4 C s + 66 -1.193672 5 C s 69 0.895208 5 C pz + 6 0.883505 1 Na s 55 0.853907 4 C pz + 13 -0.732214 1 Na pz 10 -0.501833 1 Na s + 24 -0.332501 2 O s 38 -0.332501 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.801189D-01 Symmetry=a1 + MO Center= -3.3D-16, 1.8D-15, 9.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.915755 4 C s 69 1.927112 5 C pz - 66 -1.524724 5 C s 55 1.146692 4 C pz - 9 -0.656687 1 Na pz 6 -0.384477 1 Na s - 76 -0.363940 6 H s 78 -0.363940 7 H s - 27 -0.355372 2 O pz 41 -0.355372 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.713909D-01 Symmetry=a1 - MO Center= -1.1D-16, -2.5D-14, -4.6D-02, r^2= 3.7D+00 + 52 2.915691 4 C s 69 1.927022 5 C pz + 66 -1.524587 5 C s 55 1.146568 4 C pz + 9 -0.656778 1 Na pz 6 -0.384540 1 Na s + 76 -0.363958 6 H s 78 -0.363958 7 H s + 27 -0.355369 2 O pz 41 -0.355369 3 O pz + + Vector 34 Occ=0.000000D+00 E= 3.713813D-01 Symmetry=a1 + MO Center= -3.3D-15, -1.0D-13, -4.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.941350 4 C pz 52 -1.422247 4 C s - 24 1.034357 2 O s 38 1.034357 3 O s - 66 -1.033800 5 C s 69 1.001147 5 C pz - 26 0.764609 2 O py 40 -0.764609 3 O py - 51 0.417230 4 C pz 10 0.303247 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.828130D-01 Symmetry=b2 - MO Center= -8.6D-18, 4.1D-14, 6.0D-01, r^2= 4.7D+00 + 55 1.941388 4 C pz 52 -1.421952 4 C s + 24 1.034275 2 O s 38 1.034275 3 O s + 66 -1.033895 5 C s 69 1.001293 5 C pz + 26 0.764590 2 O py 40 -0.764590 3 O py + 51 0.417288 4 C pz 10 0.303242 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.828090D-01 Symmetry=b2 + MO Center= 2.5D-18, 1.1D-13, 6.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.584185 4 C py 24 1.553460 2 O s - 38 -1.553460 3 O s 68 -0.989343 5 C py - 76 -0.774490 6 H s 78 0.774490 7 H s - 26 0.495877 2 O py 40 0.495877 3 O py - 27 0.465693 2 O pz 41 -0.465693 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.133182D-01 Symmetry=a2 - MO Center= -1.5D-16, 7.0D-16, -2.0D+00, r^2= 2.8D+00 + 54 2.584123 4 C py 24 1.553408 2 O s + 38 -1.553408 3 O s 68 -0.989351 5 C py + 76 -0.774517 6 H s 78 0.774517 7 H s + 26 0.495883 2 O py 40 0.495883 3 O py + 27 0.465689 2 O pz 41 -0.465689 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.133188D-01 Symmetry=a2 + MO Center= 8.5D-16, 5.6D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.996769 1 Na d -2 21 0.094496 2 O px - 35 -0.094496 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.168338D-01 Symmetry=b1 - MO Center= -1.2D-15, 2.1D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.996770 1 Na d -2 21 0.094499 2 O px + 35 -0.094499 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.168352D-01 Symmetry=b1 + MO Center= 7.0D-16, 2.6D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961781 1 Na d 1 53 -0.249414 4 C px - 49 0.219798 4 C px 21 0.137680 2 O px - 35 0.137680 3 O px 25 0.095770 2 O px - 39 0.095770 3 O px 67 0.074085 5 C px - 63 -0.035174 5 C px 31 -0.029230 2 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.200438D-01 Symmetry=a1 - MO Center= 2.0D-15, -9.9D-15, -1.6D+00, r^2= 4.1D+00 + 17 0.961784 1 Na d 1 53 -0.249402 4 C px + 49 0.219801 4 C px 21 0.137679 2 O px + 35 0.137679 3 O px 25 0.095773 2 O px + 39 0.095773 3 O px 67 0.074080 5 C px + 63 -0.035176 5 C px 31 -0.029230 2 O d 1 + + Vector 38 Occ=0.000000D+00 E= 4.200432D-01 Symmetry=a1 + MO Center= -1.4D-16, -5.1D-15, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.922895 1 Na d 2 55 0.726571 4 C pz - 69 0.679850 5 C pz 66 -0.535694 5 C s - 24 0.324979 2 O s 38 0.324979 3 O s - 51 0.253874 4 C pz 26 0.244626 2 O py - 40 -0.244626 3 O py 16 0.242267 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.370573D-01 Symmetry=b2 - MO Center= 1.4D-16, -2.2D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.922908 1 Na d 2 55 0.726411 4 C pz + 69 0.679803 5 C pz 66 -0.535634 5 C s + 24 0.324860 2 O s 38 0.324860 3 O s + 51 0.253846 4 C pz 26 0.244544 2 O py + 40 -0.244544 3 O py 16 0.242300 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.370618D-01 Symmetry=b2 + MO Center= -1.9D-16, -2.2D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.155625 1 Na d -1 54 -1.022464 4 C py - 8 0.406631 1 Na py 27 -0.405076 2 O pz - 41 0.405076 3 O pz 24 -0.270868 2 O s - 38 0.270868 3 O s 23 -0.246384 2 O pz - 37 0.246384 3 O pz 76 0.229665 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.384200D-01 Symmetry=b1 - MO Center= 1.2D-16, 1.8D-17, 1.9D+00, r^2= 2.5D+00 + 15 1.155649 1 Na d -1 54 -1.022290 4 C py + 8 0.406667 1 Na py 27 -0.405071 2 O pz + 41 0.405071 3 O pz 24 -0.270752 2 O s + 38 0.270752 3 O s 23 -0.246387 2 O pz + 37 0.246387 3 O pz 76 0.229653 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.384195D-01 Symmetry=b1 + MO Center= -5.8D-16, 1.9D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 -1.015276 5 C px 63 0.981194 5 C px - 49 0.362623 4 C px 53 -0.244296 4 C px - 11 0.148288 1 Na px 17 -0.089725 1 Na d 1 + 67 -1.015280 5 C px 63 0.981196 5 C px + 49 0.362620 4 C px 53 -0.244289 4 C px + 11 0.148290 1 Na px 17 -0.089723 1 Na d 1 7 -0.062391 1 Na px 21 0.048578 2 O px 35 0.048578 3 O px 73 0.027934 5 C d 1 - - Vector 41 Occ=0.000000D+00 E= 5.611486D-01 Symmetry=a1 - MO Center= -1.6D-16, 3.3D-14, -1.0D+00, r^2= 4.7D+00 + + Vector 41 Occ=0.000000D+00 E= 5.611513D-01 Symmetry=a1 + MO Center= -4.2D-17, 3.3D-14, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.087767 1 Na d 0 9 0.949865 1 Na pz - 69 0.820765 5 C pz 6 0.720801 1 Na s - 55 0.569394 4 C pz 48 -0.407439 4 C s - 18 -0.361744 1 Na d 2 52 0.303121 4 C s - 66 -0.294003 5 C s 27 0.290054 2 O pz - - Vector 42 Occ=0.000000D+00 E= 5.843510D-01 Symmetry=a1 - MO Center= -1.1D-16, 6.1D-15, 1.7D+00, r^2= 2.9D+00 + 16 1.087761 1 Na d 0 9 0.949904 1 Na pz + 69 0.820891 5 C pz 6 0.720860 1 Na s + 55 0.569439 4 C pz 48 -0.407467 4 C s + 18 -0.361761 1 Na d 2 52 0.303351 4 C s + 66 -0.294047 5 C s 27 0.290041 2 O pz + + Vector 42 Occ=0.000000D+00 E= 5.843491D-01 Symmetry=a1 + MO Center= 9.2D-16, 6.0D-15, 1.7D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.434500 5 C pz 52 1.073896 4 C s - 65 -0.820380 5 C pz 51 -0.596651 4 C pz - 55 0.585214 4 C pz 75 -0.301794 6 H s - 77 -0.301794 7 H s 16 -0.232350 1 Na d 0 - 66 -0.196873 5 C s 76 -0.137544 6 H s - - Vector 43 Occ=0.000000D+00 E= 6.424747D-01 Symmetry=b2 - MO Center= -7.1D-17, 2.0D-14, 6.2D-01, r^2= 1.7D+00 + 69 1.434464 5 C pz 52 1.073736 4 C s + 65 -0.820375 5 C pz 51 -0.596649 4 C pz + 55 0.585213 4 C pz 75 -0.301774 6 H s + 77 -0.301774 7 H s 16 -0.232429 1 Na d 0 + 66 -0.196874 5 C s 76 -0.137550 6 H s + + Vector 43 Occ=0.000000D+00 E= 6.424603D-01 Symmetry=b2 + MO Center= -9.9D-17, 1.8D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.201260 4 C py 50 -1.047360 4 C py - 24 0.436135 2 O s 38 -0.436135 3 O s - 22 -0.252228 2 O py 36 -0.252228 3 O py - 68 0.246505 5 C py 76 0.214506 6 H s - 78 -0.214506 7 H s 57 -0.131720 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.641657D-01 Symmetry=b1 - MO Center= -3.3D-16, -3.3D-16, 7.7D-01, r^2= 3.3D+00 + 54 1.201372 4 C py 50 -1.047349 4 C py + 24 0.436185 2 O s 38 -0.436185 3 O s + 22 -0.252226 2 O py 36 -0.252226 3 O py + 68 0.246488 5 C py 76 0.214473 6 H s + 78 -0.214473 7 H s 57 -0.131710 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.641678D-01 Symmetry=b1 + MO Center= 2.9D-15, -5.0D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.649185 4 C px 49 -0.916017 4 C px - 67 -0.901261 5 C px 63 0.380432 5 C px - 17 0.372272 1 Na d 1 25 -0.205022 2 O px - 39 -0.205022 3 O px 7 -0.168453 1 Na px - 28 -0.050297 2 O d -2 42 0.050297 3 O d -2 - - Vector 45 Occ=0.000000D+00 E= 6.866664D-01 Symmetry=a1 - MO Center= 1.3D-16, -2.6D-14, 1.3D+00, r^2= 3.2D+00 + 53 1.649187 4 C px 49 -0.916023 4 C px + 67 -0.901257 5 C px 63 0.380428 5 C px + 17 0.372276 1 Na d 1 25 -0.205018 2 O px + 39 -0.205018 3 O px 7 -0.168460 1 Na px + 28 -0.050296 2 O d -2 42 0.050296 3 O d -2 + + Vector 45 Occ=0.000000D+00 E= 6.866637D-01 Symmetry=a1 + MO Center= -2.9D-15, -2.2D-14, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.299277 4 C s 66 0.991024 5 C s - 48 -0.955851 4 C s 62 -0.919445 5 C s - 75 -0.426689 6 H s 77 -0.426689 7 H s - 65 0.320243 5 C pz 10 -0.274488 1 Na s - 16 -0.264267 1 Na d 0 13 -0.253791 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.311852D-01 Symmetry=b2 - MO Center= 1.0D-18, 4.0D-15, 2.0D+00, r^2= 3.0D+00 + 52 1.299370 4 C s 66 0.991024 5 C s + 48 -0.955848 4 C s 62 -0.919452 5 C s + 75 -0.426692 6 H s 77 -0.426692 7 H s + 65 0.320222 5 C pz 10 -0.274496 1 Na s + 16 -0.264282 1 Na d 0 13 -0.253795 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.311850D-01 Symmetry=b2 + MO Center= 5.1D-17, 3.0D-15, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.593081 5 C py 54 -2.532608 4 C py - 76 1.979735 6 H s 78 -1.979735 7 H s - 64 -1.153734 5 C py 24 -1.122278 2 O s - 38 1.122278 3 O s 27 -0.399520 2 O pz - 41 0.399520 3 O pz 26 -0.334994 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.933957D-01 Symmetry=a1 - MO Center= 1.5D-16, 1.1D-13, 6.5D-01, r^2= 4.3D+00 + 68 3.593096 5 C py 54 -2.532629 4 C py + 76 1.979752 6 H s 78 -1.979752 7 H s + 64 -1.153733 5 C py 24 -1.122268 2 O s + 38 1.122268 3 O s 27 -0.399529 2 O pz + 41 0.399529 3 O pz 26 -0.335001 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.934032D-01 Symmetry=a1 + MO Center= 7.0D-16, 9.8D-14, 6.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.612371 4 C s 55 -2.028802 4 C pz - 48 -1.187370 4 C s 9 -1.143711 1 Na pz - 24 -1.093190 2 O s 38 -1.093190 3 O s - 6 -0.922853 1 Na s 16 -0.751980 1 Na d 0 - 66 0.731492 5 C s 76 -0.645560 6 H s - - Vector 48 Occ=0.000000D+00 E= 9.347731D-01 Symmetry=a1 - MO Center= 3.0D-18, -5.0D-15, 1.5D+00, r^2= 4.7D+00 + 52 3.612411 4 C s 55 -2.028705 4 C pz + 48 -1.187393 4 C s 9 -1.143754 1 Na pz + 24 -1.093128 2 O s 38 -1.093128 3 O s + 6 -0.922903 1 Na s 16 -0.751990 1 Na d 0 + 66 0.731552 5 C s 76 -0.645620 6 H s + + Vector 48 Occ=0.000000D+00 E= 9.347749D-01 Symmetry=a1 + MO Center= 9.9D-17, -3.4D-13, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.060215 4 C pz 69 1.361429 5 C pz - 62 -1.156825 5 C s 76 -1.134956 6 H s - 78 -1.134956 7 H s 9 0.957579 1 Na pz - 6 0.821243 1 Na s 24 0.685413 2 O s - 38 0.685413 3 O s 16 0.663329 1 Na d 0 - - Vector 49 Occ=0.000000D+00 E= 9.396409D-01 Symmetry=b2 - MO Center= 5.9D-16, -2.9D-13, 7.3D-01, r^2= 5.0D+00 + 55 3.060525 4 C pz 69 1.361518 5 C pz + 62 -1.156718 5 C s 76 -1.134891 6 H s + 78 -1.134891 7 H s 9 0.957754 1 Na pz + 6 0.821421 1 Na s 24 0.685417 2 O s + 38 0.685417 3 O s 16 0.663431 1 Na d 0 + + Vector 49 Occ=0.000000D+00 E= 9.396450D-01 Symmetry=b2 + MO Center= 2.4D-17, 2.5D-13, 7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.778941 4 C py 26 0.916356 2 O py - 40 0.916356 3 O py 24 0.808201 2 O s - 38 -0.808201 3 O s 68 -0.698474 5 C py - 75 -0.539221 6 H s 77 0.539221 7 H s - 27 0.498794 2 O pz 41 -0.498794 3 O pz - - Vector 50 Occ=0.000000D+00 E= 9.567015D-01 Symmetry=a1 - MO Center= -2.4D-17, 2.2D-13, 3.6D-02, r^2= 4.2D+00 + 54 1.778975 4 C py 26 0.916344 2 O py + 40 0.916344 3 O py 24 0.808172 2 O s + 38 -0.808172 3 O s 68 -0.698519 5 C py + 75 -0.539225 6 H s 77 0.539225 7 H s + 27 0.498787 2 O pz 41 -0.498787 3 O pz + + Vector 50 Occ=0.000000D+00 E= 9.567009D-01 Symmetry=a1 + MO Center= -1.1D-16, 6.1D-15, 3.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.426078 4 C s 66 -2.109134 5 C s - 26 -1.029148 2 O py 40 1.029148 3 O py - 55 0.833870 4 C pz 69 0.633060 5 C pz - 62 0.613648 5 C s 22 0.575692 2 O py - 36 -0.575692 3 O py 6 0.433470 1 Na s - - Vector 51 Occ=0.000000D+00 E= 9.834791D-01 Symmetry=a2 - MO Center= -1.3D-15, -2.0D-14, -1.4D-02, r^2= 2.7D+00 + 52 2.426162 4 C s 66 -2.109304 5 C s + 26 -1.029168 2 O py 40 1.029168 3 O py + 55 0.833637 4 C pz 69 0.632961 5 C pz + 62 0.613805 5 C s 22 0.575691 2 O py + 36 -0.575691 3 O py 6 0.433415 1 Na s + + Vector 51 Occ=0.000000D+00 E= 9.834783D-01 Symmetry=a2 + MO Center= -2.1D-17, -8.2D-16, -1.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.803259 2 O px 39 -0.803259 3 O px - 21 -0.676836 2 O px 35 0.676836 3 O px - 14 0.215116 1 Na d -2 70 -0.050771 5 C d -2 - 28 -0.031446 2 O d -2 42 -0.031446 3 O d -2 - - Vector 52 Occ=0.000000D+00 E= 1.082280D+00 Symmetry=b2 - MO Center= 5.2D-16, 1.5D-13, 9.0D-01, r^2= 3.7D+00 + 25 0.803255 2 O px 39 -0.803255 3 O px + 21 -0.676837 2 O px 35 0.676837 3 O px + 14 0.215122 1 Na d -2 70 -0.050771 5 C d -2 + 28 -0.031443 2 O d -2 42 -0.031443 3 O d -2 + + Vector 52 Occ=0.000000D+00 E= 1.082279D+00 Symmetry=b2 + MO Center= -1.4D-16, 8.3D-15, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.359176 4 C py 68 -1.733158 5 C py - 24 0.905044 2 O s 38 -0.905044 3 O s - 75 -0.612095 6 H s 77 0.612095 7 H s - 26 -0.471102 2 O py 40 -0.471102 3 O py - 22 0.406459 2 O py 36 0.406459 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.093161D+00 Symmetry=a1 - MO Center= -1.0D-16, -1.8D-13, 1.2D+00, r^2= 3.9D+00 + 54 2.359144 4 C py 68 -1.733140 5 C py + 24 0.905024 2 O s 38 -0.905024 3 O s + 75 -0.612087 6 H s 77 0.612087 7 H s + 26 -0.471099 2 O py 40 -0.471099 3 O py + 22 0.406464 2 O py 36 0.406464 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.093156D+00 Symmetry=a1 + MO Center= 4.5D-15, -1.8D-14, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.453491 5 C s 55 -4.905783 4 C pz - 52 -3.253570 4 C s 69 -1.959599 5 C pz - 62 -1.465186 5 C s 48 1.048579 4 C s - 9 -0.849759 1 Na pz 6 -0.779970 1 Na s - 26 -0.702164 2 O py 40 0.702164 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.109207D+00 Symmetry=b1 - MO Center= 7.9D-17, 2.0D-14, -2.4D-02, r^2= 3.1D+00 + 66 6.453439 5 C s 55 -4.905705 4 C pz + 52 -3.253416 4 C s 69 -1.959563 5 C pz + 62 -1.465201 5 C s 48 1.048553 4 C s + 9 -0.849792 1 Na pz 6 -0.780014 1 Na s + 26 -0.702188 2 O py 40 0.702188 3 O py + + Vector 54 Occ=0.000000D+00 E= 1.109205D+00 Symmetry=b1 + MO Center= -1.9D-15, -1.1D-15, -2.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.058690 2 O px 39 1.058690 3 O px - 53 -0.825057 4 C px 21 -0.662192 2 O px - 35 -0.662192 3 O px 17 0.262205 1 Na d 1 - 7 -0.198818 1 Na px 67 0.146344 5 C px - 49 0.111619 4 C px 73 -0.065403 5 C d 1 - - Vector 55 Occ=0.000000D+00 E= 1.178692D+00 Symmetry=a1 - MO Center= 8.0D-18, -2.5D-14, 1.9D-01, r^2= 3.5D+00 + 25 1.058682 2 O px 39 1.058682 3 O px + 53 -0.825026 4 C px 21 -0.662192 2 O px + 35 -0.662192 3 O px 17 0.262207 1 Na d 1 + 7 -0.198824 1 Na px 67 0.146336 5 C px + 49 0.111615 4 C px 73 -0.065402 5 C d 1 + + Vector 55 Occ=0.000000D+00 E= 1.178690D+00 Symmetry=a1 + MO Center= 7.0D-18, -2.0D-14, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.840220 4 C s 27 -1.247640 2 O pz - 41 -1.247640 3 O pz 6 -0.887890 1 Na s - 9 -0.852253 1 Na pz 24 -0.699470 2 O s - 38 -0.699470 3 O s 23 0.603694 2 O pz - 37 0.603694 3 O pz 55 -0.534343 4 C pz - - Vector 56 Occ=0.000000D+00 E= 1.326147D+00 Symmetry=b2 - MO Center= -6.7D-17, 2.0D-14, -1.2D-01, r^2= 3.8D+00 + 52 1.840346 4 C s 27 -1.247650 2 O pz + 41 -1.247650 3 O pz 6 -0.887855 1 Na s + 9 -0.852196 1 Na pz 24 -0.699394 2 O s + 38 -0.699394 3 O s 23 0.603698 2 O pz + 37 0.603698 3 O pz 55 -0.534062 4 C pz + + Vector 56 Occ=0.000000D+00 E= 1.326145D+00 Symmetry=b2 + MO Center= -1.3D-17, 2.0D-14, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.415336 2 O pz 41 -1.415336 3 O pz - 54 1.157206 4 C py 8 -0.699347 1 Na py - 15 -0.669295 1 Na d -1 23 -0.650812 2 O pz - 37 0.650812 3 O pz 68 0.592951 5 C py - 24 0.434229 2 O s 38 -0.434229 3 O s - - Vector 57 Occ=0.000000D+00 E= 1.375152D+00 Symmetry=b1 - MO Center= 4.5D-17, 7.1D-14, 9.8D-01, r^2= 1.6D+00 + 27 1.415359 2 O pz 41 -1.415359 3 O pz + 54 1.157290 4 C py 8 -0.699385 1 Na py + 15 -0.669313 1 Na d -1 23 -0.650812 2 O pz + 37 0.650812 3 O pz 68 0.592888 5 C py + 24 0.434240 2 O s 38 -0.434240 3 O s + + Vector 57 Occ=0.000000D+00 E= 1.375150D+00 Symmetry=b1 + MO Center= 3.5D-17, 7.0D-14, 9.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.605834 4 C d 1 73 -0.536433 5 C d 1 - 53 0.292196 4 C px 28 0.226778 2 O d -2 - 42 -0.226778 3 O d -2 25 -0.127293 2 O px - 39 -0.127293 3 O px 17 0.118570 1 Na d 1 - 63 0.114901 5 C px 49 -0.099956 4 C px - - Vector 58 Occ=0.000000D+00 E= 1.441683D+00 Symmetry=a2 - MO Center= 1.6D-16, -1.1D-14, 4.2D-01, r^2= 1.6D+00 + 59 0.605834 4 C d 1 73 -0.536436 5 C d 1 + 53 0.292184 4 C px 28 0.226777 2 O d -2 + 42 -0.226777 3 O d -2 25 -0.127284 2 O px + 39 -0.127284 3 O px 17 0.118576 1 Na d 1 + 63 0.114903 5 C px 49 -0.099952 4 C px + + Vector 58 Occ=0.000000D+00 E= 1.441677D+00 Symmetry=a2 + MO Center= 2.7D-17, -1.0D-14, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.595154 4 C d -2 28 -0.285197 2 O d -2 - 42 -0.285197 3 O d -2 70 0.279866 5 C d -2 - 31 0.256633 2 O d 1 45 -0.256633 3 O d 1 - 25 0.140414 2 O px 39 -0.140414 3 O px - 14 0.084698 1 Na d -2 21 0.048624 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.652543D+00 Symmetry=a2 - MO Center= 6.5D-17, 6.1D-15, 1.9D+00, r^2= 1.0D+00 + 56 0.595158 4 C d -2 28 -0.285204 2 O d -2 + 42 -0.285204 3 O d -2 70 0.279859 5 C d -2 + 31 0.256628 2 O d 1 45 -0.256628 3 O d 1 + 25 0.140424 2 O px 39 -0.140424 3 O px + 14 0.084702 1 Na d -2 21 0.048612 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.652541D+00 Symmetry=a2 + MO Center= 1.3D-16, 6.2D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.953777 5 C d -2 28 0.140520 2 O d -2 - 42 0.140520 3 O d -2 56 -0.115285 4 C d -2 - 31 -0.102510 2 O d 1 45 0.102510 3 O d 1 - 21 -0.057963 2 O px 35 0.057963 3 O px - 25 0.039212 2 O px 39 -0.039212 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.728387D+00 Symmetry=a1 - MO Center= 1.4D-16, -2.4D-14, -1.3D-01, r^2= 2.9D+00 + 70 0.953778 5 C d -2 28 0.140521 2 O d -2 + 42 0.140521 3 O d -2 56 -0.115282 4 C d -2 + 31 -0.102506 2 O d 1 45 0.102506 3 O d 1 + 21 -0.057960 2 O px 35 0.057960 3 O px + 25 0.039209 2 O px 39 -0.039209 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.728385D+00 Symmetry=a1 + MO Center= 1.2D-16, -3.5D-14, -1.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.376630 2 O s 38 2.376630 3 O s - 55 1.609984 4 C pz 20 -1.074694 2 O s - 34 -1.074694 3 O s 26 0.878813 2 O py - 40 -0.878813 3 O py 9 -0.869149 1 Na pz - 6 -0.818419 1 Na s 52 -0.757892 4 C s - - Vector 61 Occ=0.000000D+00 E= 1.769085D+00 Symmetry=a1 - MO Center= -2.3D-17, 6.4D-14, 6.2D-01, r^2= 2.0D+00 + 24 2.376754 2 O s 38 2.376754 3 O s + 55 1.609761 4 C pz 20 -1.074780 2 O s + 34 -1.074780 3 O s 26 0.878853 2 O py + 40 -0.878853 3 O py 9 -0.869200 1 Na pz + 6 -0.818481 1 Na s 52 -0.758211 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.769082D+00 Symmetry=a1 + MO Center= 3.0D-17, 7.4D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.633023 4 C s 66 -1.125162 5 C s - 24 -1.115482 2 O s 38 -1.115482 3 O s - 55 0.737920 4 C pz 48 -0.588243 4 C s - 20 0.545964 2 O s 34 0.545964 3 O s - 27 -0.405753 2 O pz 41 -0.405753 3 O pz - - Vector 62 Occ=0.000000D+00 E= 1.833198D+00 Symmetry=b2 - MO Center= 1.0D-16, 2.1D-13, 1.5D-01, r^2= 2.0D+00 + 52 2.632782 4 C s 66 -1.125283 5 C s + 24 -1.115026 2 O s 38 -1.115026 3 O s + 55 0.738266 4 C pz 48 -0.588319 4 C s + 20 0.545782 2 O s 34 0.545782 3 O s + 27 -0.405814 2 O pz 41 -0.405814 3 O pz + + Vector 62 Occ=0.000000D+00 E= 1.833189D+00 Symmetry=b2 + MO Center= 2.2D-17, 2.0D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.558488 2 O d 0 44 -0.558488 3 O d 0 - 68 0.494986 5 C py 57 -0.477072 4 C d -1 - 24 0.340986 2 O s 38 -0.340986 3 O s - 22 0.275724 2 O py 36 0.275724 3 O py - 15 0.260806 1 Na d -1 8 0.226283 1 Na py - - Vector 63 Occ=0.000000D+00 E= 1.856866D+00 Symmetry=a2 - MO Center= 8.7D-16, 2.1D-11, -4.0D-02, r^2= 1.9D+00 + 30 0.558487 2 O d 0 44 -0.558487 3 O d 0 + 68 0.495231 5 C py 57 -0.477054 4 C d -1 + 24 0.340454 2 O s 38 -0.340454 3 O s + 22 0.275743 2 O py 36 0.275743 3 O py + 15 0.260767 1 Na d -1 8 0.226263 1 Na py + + Vector 63 Occ=0.000000D+00 E= 1.856865D+00 Symmetry=a2 + MO Center= 7.7D-16, 2.1D-11, -4.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.546766 2 O d 1 45 -0.546766 3 O d 1 - 28 0.453299 2 O d -2 42 0.453299 3 O d -2 - 14 0.112896 1 Na d -2 25 0.079492 2 O px - 39 -0.079492 3 O px 21 -0.052432 2 O px - 35 0.052432 3 O px - - Vector 64 Occ=0.000000D+00 E= 1.858773D+00 Symmetry=b1 - MO Center= -2.3D-17, -2.1D-11, 3.0D-01, r^2= 2.4D+00 + 31 0.546772 2 O d 1 45 -0.546772 3 O d 1 + 28 0.453293 2 O d -2 42 0.453293 3 O d -2 + 14 0.112903 1 Na d -2 25 0.079491 2 O px + 39 -0.079491 3 O px 21 -0.052430 2 O px + 35 0.052430 3 O px + + Vector 64 Occ=0.000000D+00 E= 1.858778D+00 Symmetry=b1 + MO Center= -1.8D-17, -2.1D-11, 3.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.594486 2 O d 1 45 0.594486 3 O d 1 - 73 0.439284 5 C d 1 28 0.238718 2 O d -2 - 42 -0.238718 3 O d -2 17 0.190195 1 Na d 1 - 67 0.144493 5 C px 59 0.142936 4 C d 1 - 53 -0.130509 4 C px 7 -0.125200 1 Na px - - Vector 65 Occ=0.000000D+00 E= 1.896787D+00 Symmetry=b2 - MO Center= -7.5D-16, 3.0D-14, 8.0D-02, r^2= 2.5D+00 + 31 0.594491 2 O d 1 45 0.594491 3 O d 1 + 73 0.439268 5 C d 1 28 0.238721 2 O d -2 + 42 -0.238721 3 O d -2 17 0.190203 1 Na d 1 + 67 0.144486 5 C px 59 0.142941 4 C d 1 + 53 -0.130496 4 C px 7 -0.125207 1 Na px + + Vector 65 Occ=0.000000D+00 E= 1.896774D+00 Symmetry=b2 + MO Center= -7.7D-16, 3.9D-14, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.368145 4 C py 24 3.180742 2 O s - 38 -3.180742 3 O s 68 -1.535834 5 C py - 20 -1.134779 2 O s 34 1.134779 3 O s - 26 0.744236 2 O py 40 0.744236 3 O py - 76 -0.526316 6 H s 78 0.526316 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.947033D+00 Symmetry=a1 - MO Center= 9.2D-17, -7.7D-14, 4.4D-01, r^2= 2.5D+00 + 54 3.367918 4 C py 24 3.180628 2 O s + 38 -3.180628 3 O s 68 -1.535661 5 C py + 20 -1.134755 2 O s 34 1.134755 3 O s + 26 0.744208 2 O py 40 0.744208 3 O py + 76 -0.526258 6 H s 78 0.526258 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.947026D+00 Symmetry=a1 + MO Center= 1.0D-16, -6.8D-14, 4.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.318230 4 C pz 52 -1.808117 4 C s - 66 -1.055441 5 C s 24 1.043796 2 O s - 38 1.043796 3 O s 9 0.773815 1 Na pz - 6 0.715057 1 Na s 26 0.520882 2 O py + 55 2.318214 4 C pz 52 -1.808159 4 C s + 66 -1.055404 5 C s 24 1.043770 2 O s + 38 1.043770 3 O s 9 0.773837 1 Na pz + 6 0.715087 1 Na s 26 0.520882 2 O py 40 -0.520882 3 O py 60 0.496462 4 C d 2 - - Vector 67 Occ=0.000000D+00 E= 1.996080D+00 Symmetry=b2 - MO Center= 1.3D-17, 6.1D-14, 3.5D-01, r^2= 2.3D+00 + + Vector 67 Occ=0.000000D+00 E= 1.996070D+00 Symmetry=b2 + MO Center= 1.4D-17, 3.5D-14, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.335172 4 C py 24 1.485171 2 O s - 38 -1.485171 3 O s 68 -0.931292 5 C py - 27 0.615240 2 O pz 41 -0.615240 3 O pz - 32 0.459443 2 O d 2 46 -0.459443 3 O d 2 - 71 0.427842 5 C d -1 57 -0.413177 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.038469D+00 Symmetry=a1 - MO Center= 9.9D-17, -2.2D-13, 1.2D+00, r^2= 2.4D+00 + 54 2.335389 4 C py 24 1.485338 2 O s + 38 -1.485338 3 O s 68 -0.931437 5 C py + 27 0.615270 2 O pz 41 -0.615270 3 O pz + 32 0.459452 2 O d 2 46 -0.459452 3 O d 2 + 71 0.427830 5 C d -1 57 -0.413173 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.038464D+00 Symmetry=a1 + MO Center= 7.7D-17, -2.1D-13, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.547033 5 C s 55 -0.823378 4 C pz - 74 -0.738573 5 C d 2 24 -0.533365 2 O s - 38 -0.533365 3 O s 69 -0.462954 5 C pz - 62 -0.451452 5 C s 75 -0.417185 6 H s - 77 -0.417185 7 H s 30 -0.324069 2 O d 0 - - Vector 69 Occ=0.000000D+00 E= 2.071563D+00 Symmetry=b1 - MO Center= 2.7D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 + 66 1.547004 5 C s 55 -0.823394 4 C pz + 74 -0.738568 5 C d 2 24 -0.533381 2 O s + 38 -0.533381 3 O s 69 -0.462930 5 C pz + 62 -0.451438 5 C s 75 -0.417185 6 H s + 77 -0.417185 7 H s 30 -0.324067 2 O d 0 + + Vector 69 Occ=0.000000D+00 E= 2.071554D+00 Symmetry=b1 + MO Center= 2.0D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.673330 5 C d 1 53 -0.591693 4 C px - 31 -0.419108 2 O d 1 45 -0.419108 3 O d 1 - 28 0.393413 2 O d -2 42 -0.393413 3 O d -2 - 25 0.314244 2 O px 39 0.314244 3 O px - 67 0.271936 5 C px 49 -0.238287 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.112748D+00 Symmetry=b2 - MO Center= -2.5D-17, 2.2D-14, 1.4D+00, r^2= 2.4D+00 + 73 0.673330 5 C d 1 53 -0.591695 4 C px + 31 -0.419102 2 O d 1 45 -0.419102 3 O d 1 + 28 0.393419 2 O d -2 42 -0.393419 3 O d -2 + 25 0.314240 2 O px 39 0.314240 3 O px + 67 0.271938 5 C px 49 -0.238273 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.112744D+00 Symmetry=b2 + MO Center= -1.3D-17, 2.1D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.123117 4 C py 24 1.578619 2 O s - 38 -1.578619 3 O s 68 -1.354200 5 C py - 71 -0.758328 5 C d -1 75 -0.641353 6 H s - 77 0.641353 7 H s 20 -0.502571 2 O s - 34 0.502571 3 O s 27 0.478179 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.190058D+00 Symmetry=a1 - MO Center= 5.8D-17, -4.5D-14, 1.3D+00, r^2= 2.0D+00 + 54 2.123092 4 C py 24 1.578602 2 O s + 38 -1.578602 3 O s 68 -1.354196 5 C py + 71 -0.758322 5 C d -1 75 -0.641356 6 H s + 77 0.641356 7 H s 20 -0.502577 2 O s + 34 0.502577 3 O s 27 0.478165 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.190050D+00 Symmetry=a1 + MO Center= 6.3D-17, -5.1D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.255919 4 C pz 69 0.754456 5 C pz - 66 -0.703246 5 C s 74 -0.588357 5 C d 2 - 72 -0.580116 5 C d 0 24 0.551738 2 O s - 38 0.551738 3 O s 60 0.505740 4 C d 2 - 48 0.355171 4 C s 51 0.338585 4 C pz - - Vector 72 Occ=0.000000D+00 E= 2.455492D+00 Symmetry=a1 - MO Center= 3.3D-16, -4.1D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.255874 4 C pz 69 0.754438 5 C pz + 66 -0.703164 5 C s 74 -0.588376 5 C d 2 + 72 -0.580099 5 C d 0 24 0.551732 2 O s + 38 0.551732 3 O s 60 0.505741 4 C d 2 + 48 0.355213 4 C s 51 0.338553 4 C pz + + Vector 72 Occ=0.000000D+00 E= 2.455482D+00 Symmetry=a1 + MO Center= 3.3D-16, -1.8D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.045491 5 C s 52 -2.515996 4 C s - 55 -2.238145 4 C pz 69 -1.462462 5 C pz - 72 0.851262 5 C d 0 60 0.628436 4 C d 2 - 58 -0.524379 4 C d 0 48 0.442977 4 C s - 51 -0.386895 4 C pz 65 -0.355530 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.495322D+00 Symmetry=b1 - MO Center= -2.1D-16, -3.6D-14, 4.8D-01, r^2= 1.7D+00 + 66 3.045540 5 C s 52 -2.515994 4 C s + 55 -2.238191 4 C pz 69 -1.462485 5 C pz + 72 0.851269 5 C d 0 60 0.628409 4 C d 2 + 58 -0.524369 4 C d 0 48 0.442996 4 C s + 51 -0.386910 4 C pz 65 -0.355527 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.495305D+00 Symmetry=b1 + MO Center= -2.1D-16, -3.5D-14, 4.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.891597 4 C d 1 28 -0.595561 2 O d -2 - 42 0.595561 3 O d -2 73 0.423586 5 C d 1 - 25 -0.292873 2 O px 39 -0.292873 3 O px - 53 0.227492 4 C px 49 0.192134 4 C px - 17 -0.069376 1 Na d 1 7 0.060035 1 Na px - - Vector 74 Occ=0.000000D+00 E= 2.665811D+00 Symmetry=a2 - MO Center= 7.1D-17, -1.8D-15, 3.2D-01, r^2= 1.6D+00 + 59 0.891592 4 C d 1 28 -0.595548 2 O d -2 + 42 0.595548 3 O d -2 73 0.423598 5 C d 1 + 25 -0.292862 2 O px 39 -0.292862 3 O px + 53 0.227475 4 C px 49 0.192115 4 C px + 17 -0.069375 1 Na d 1 7 0.060036 1 Na px + + Vector 74 Occ=0.000000D+00 E= 2.665789D+00 Symmetry=a2 + MO Center= 8.7D-17, -2.3D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.036881 4 C d -2 28 0.547835 2 O d -2 - 42 0.547835 3 O d -2 31 -0.422160 2 O d 1 - 45 0.422160 3 O d 1 25 0.252014 2 O px - 39 -0.252014 3 O px 70 -0.107300 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.809382D+00 Symmetry=b2 - MO Center= -2.1D-17, 7.5D-14, 5.4D-01, r^2= 2.1D+00 + 56 1.036863 4 C d -2 28 0.547829 2 O d -2 + 42 0.547829 3 O d -2 31 -0.422152 2 O d 1 + 45 0.422152 3 O d 1 25 0.252009 2 O px + 39 -0.252009 3 O px 70 -0.107302 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.809350D+00 Symmetry=b2 + MO Center= -1.3D-17, 9.3D-14, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.292590 2 O s 38 -2.292590 3 O s - 54 2.122697 4 C py 27 0.913788 2 O pz - 41 -0.913788 3 O pz 50 0.861002 4 C py - 20 -0.837492 2 O s 34 0.837492 3 O s - 26 0.816836 2 O py 40 0.816836 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.939857D+00 Symmetry=a1 - MO Center= -3.7D-18, -3.7D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.292519 2 O s 38 -2.292519 3 O s + 54 2.122673 4 C py 27 0.913771 2 O pz + 41 -0.913771 3 O pz 50 0.860973 4 C py + 20 -0.837471 2 O s 34 0.837471 3 O s + 26 0.816815 2 O py 40 0.816815 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.939839D+00 Symmetry=a1 + MO Center= -7.4D-18, -4.4D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.603309 4 C s 24 2.494274 2 O s - 38 2.494274 3 O s 55 1.718603 4 C pz - 26 1.439323 2 O py 40 -1.439323 3 O py - 48 -1.373209 4 C s 32 -0.719984 2 O d 2 - 46 -0.719984 3 O d 2 20 -0.715205 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.002303D+00 Symmetry=b2 - MO Center= 6.0D-17, 2.3D-13, 4.8D-01, r^2= 2.1D+00 + 52 -2.603289 4 C s 24 2.494182 2 O s + 38 2.494182 3 O s 55 1.718566 4 C pz + 26 1.439285 2 O py 40 -1.439285 3 O py + 48 -1.373063 4 C s 32 -0.719969 2 O d 2 + 46 -0.719969 3 O d 2 20 -0.715206 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.002293D+00 Symmetry=b2 + MO Center= 4.8D-17, 2.7D-13, 4.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.882309 2 O s 38 -1.882309 3 O s - 54 1.513693 4 C py 57 -1.161810 4 C d -1 - 50 1.128174 4 C py 26 0.915318 2 O py - 40 0.915318 3 O py 32 -0.614262 2 O d 2 - 46 0.614262 3 O d 2 68 -0.574022 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.114795D+00 Symmetry=a1 - MO Center= -3.0D-17, 3.4D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.882332 2 O s 38 -1.882332 3 O s + 54 1.513778 4 C py 57 -1.161801 4 C d -1 + 50 1.128134 4 C py 26 0.915320 2 O py + 40 0.915320 3 O py 32 -0.614251 2 O d 2 + 46 0.614251 3 O d 2 68 -0.574068 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.114767D+00 Symmetry=a1 + MO Center= -3.1D-17, 4.8D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.073804 4 C s 58 -0.998732 4 C d 0 - 60 -0.915760 4 C d 2 24 -0.778491 2 O s - 38 -0.778491 3 O s 29 -0.743230 2 O d -1 - 43 0.743230 3 O d -1 27 -0.625032 2 O pz - 41 -0.625032 3 O pz 48 0.599705 4 C s - - + 52 1.073926 4 C s 58 -0.998692 4 C d 0 + 60 -0.915767 4 C d 2 24 -0.778613 2 O s + 38 -0.778613 3 O s 29 -0.743237 2 O d -1 + 43 0.743237 3 O d -1 27 -0.625032 2 O pz + 41 -0.625032 3 O pz 48 0.599710 4 C s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844498D+01 Symmetry=a1 - MO Center= -1.5D-23, -2.6D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, -4.0D-22, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909209D+01 Symmetry=b2 - MO Center= 1.4D-17, 1.7D-10, -3.7D-03, r^2= 1.3D+00 + MO Center= 1.0D-17, -1.1D-11, -3.7D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909202D+01 Symmetry=a1 - MO Center= -4.3D-21, -1.7D-10, -3.7D-03, r^2= 1.3D+00 + MO Center= 9.3D-30, 1.1D-11, -3.7D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027676D+01 Symmetry=a1 - MO Center= 4.3D-20, -4.0D-18, 6.0D-01, r^2= 2.8D-02 + MO Center= 4.4D-20, -2.1D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995122 4 C s 48 0.036702 4 C s - - Vector 5 Occ=1.000000D+00 E=-1.018195D+01 Symmetry=a1 - MO Center= 7.1D-21, 2.2D-18, 2.1D+00, r^2= 2.8D-02 + + Vector 5 Occ=1.000000D+00 E=-1.018196D+01 Symmetry=a1 + MO Center= 2.9D-21, -3.3D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995207 5 C s 62 0.033876 5 C s - - Vector 6 Occ=1.000000D+00 E=-2.182368D+00 Symmetry=a1 - MO Center= 5.4D-18, 4.0D-19, -2.0D+00, r^2= 2.1D-01 + + Vector 6 Occ=1.000000D+00 E=-2.182367D+00 Symmetry=a1 + MO Center= -4.0D-18, -1.5D-20, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026783 1 Na s 1 -0.246127 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.115088D+00 Symmetry=b1 - MO Center= -3.5D-15, 5.0D-19, -2.0D+00, r^2= 2.4D-01 + + Vector 7 Occ=1.000000D+00 E=-1.115087D+00 Symmetry=b1 + MO Center= 1.6D-15, 4.1D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996055 1 Na px - - Vector 8 Occ=1.000000D+00 E=-1.115031D+00 Symmetry=a1 - MO Center= 3.3D-15, 4.5D-16, -2.0D+00, r^2= 3.3D-01 + + Vector 8 Occ=1.000000D+00 E=-1.115030D+00 Symmetry=a1 + MO Center= -1.6D-15, 9.3D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.984680 1 Na pz 24 0.039222 2 O s - 38 0.039222 3 O s 20 0.034185 2 O s - 34 0.034185 3 O s 48 0.027673 4 C s - - Vector 9 Occ=1.000000D+00 E=-1.114172D+00 Symmetry=b2 - MO Center= -5.3D-29, -2.4D-16, -2.0D+00, r^2= 2.4D-01 + 5 0.984679 1 Na pz 24 0.039223 2 O s + 38 0.039223 3 O s 20 0.034186 2 O s + 34 0.034186 3 O s 48 0.027673 4 C s + + Vector 9 Occ=1.000000D+00 E=-1.114171D+00 Symmetry=b2 + MO Center= -5.5D-17, -6.8D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995088 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.020209D+00 Symmetry=a1 - MO Center= 2.5D-17, 1.7D-14, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.020203D+00 Symmetry=a1 + MO Center= -2.5D-17, 2.9D-15, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.278854 2 O s 34 0.278854 3 O s - 24 0.272880 2 O s 38 0.272880 3 O s - 48 0.259035 4 C s 5 -0.147458 1 Na pz - 47 -0.134440 4 C s 19 -0.129298 2 O s - 33 -0.129298 3 O s 22 0.099460 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.282811D-01 Symmetry=b2 - MO Center= -4.8D-16, -1.6D-14, 1.5D-01, r^2= 1.4D+00 + 20 0.278855 2 O s 34 0.278855 3 O s + 24 0.272883 2 O s 38 0.272883 3 O s + 48 0.259033 4 C s 5 -0.147462 1 Na pz + 47 -0.134438 4 C s 19 -0.129298 2 O s + 33 -0.129298 3 O s 22 0.099459 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.282774D-01 Symmetry=b2 + MO Center= -2.0D-16, -3.2D-15, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.335672 2 O s 38 -0.335672 3 O s - 20 0.329957 2 O s 34 -0.329957 3 O s - 50 -0.258559 4 C py 19 -0.151441 2 O s - 33 0.151441 3 O s 22 0.076586 2 O py - 36 0.076586 3 O py 23 0.051638 2 O pz - - Vector 12 Occ=1.000000D+00 E=-6.827203D-01 Symmetry=a1 - MO Center= -1.5D-18, -5.4D-16, 1.7D+00, r^2= 1.4D+00 + 24 0.335677 2 O s 38 -0.335677 3 O s + 20 0.329958 2 O s 34 -0.329958 3 O s + 50 -0.258551 4 C py 19 -0.151441 2 O s + 33 0.151441 3 O s 22 0.076584 2 O py + 36 0.076584 3 O py 23 0.051636 2 O pz + + Vector 12 Occ=1.000000D+00 E=-6.827230D-01 Symmetry=a1 + MO Center= 1.3D-16, -6.5D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.356231 5 C s 66 0.309800 5 C s - 51 0.228722 4 C pz 61 -0.182314 5 C s - 48 0.141119 4 C s 75 0.126284 6 H s - 77 0.126284 7 H s 24 -0.119278 2 O s - 38 -0.119278 3 O s 52 0.106012 4 C s - - Vector 13 Occ=1.000000D+00 E=-5.030581D-01 Symmetry=a1 - MO Center= -7.7D-18, 3.5D-15, 1.2D+00, r^2= 2.8D+00 + 62 0.356232 5 C s 66 0.309799 5 C s + 51 0.228720 4 C pz 61 -0.182315 5 C s + 48 0.141121 4 C s 75 0.126284 6 H s + 77 0.126284 7 H s 24 -0.119281 2 O s + 38 -0.119281 3 O s 52 0.106014 4 C s + + Vector 13 Occ=1.000000D+00 E=-5.030613D-01 Symmetry=a1 + MO Center= 5.4D-17, 7.7D-16, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 -0.291721 5 C pz 48 0.270739 4 C s - 52 0.228867 4 C s 24 -0.224970 2 O s + 65 -0.291723 5 C pz 48 0.270742 4 C s + 52 0.228872 4 C s 24 -0.224970 2 O s 38 -0.224970 3 O s 20 -0.144293 2 O s - 22 0.143893 2 O py 34 -0.144293 3 O s - 36 -0.143893 3 O py 75 -0.143024 6 H s - - Vector 14 Occ=1.000000D+00 E=-4.378649D-01 Symmetry=b2 - MO Center= 3.4D-16, 6.4D-15, 1.3D+00, r^2= 2.8D+00 + 22 0.143892 2 O py 34 -0.144293 3 O s + 36 -0.143892 3 O py 75 -0.143025 6 H s + + Vector 14 Occ=1.000000D+00 E=-4.378659D-01 Symmetry=b2 + MO Center= -4.0D-16, -2.3D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.351108 5 C py 50 0.229211 4 C py - 75 -0.181654 6 H s 77 0.181654 7 H s - 23 -0.174786 2 O pz 24 0.174029 2 O s - 37 0.174786 3 O pz 38 -0.174029 3 O s - 68 0.148874 5 C py 22 -0.132958 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.307505D-01 Symmetry=a1 - MO Center= 7.8D-16, 4.4D-15, 5.8D-01, r^2= 2.4D+00 + 64 0.351114 5 C py 50 0.229208 4 C py + 75 -0.181656 6 H s 77 0.181656 7 H s + 23 -0.174782 2 O pz 24 0.174025 2 O s + 37 0.174782 3 O pz 38 -0.174025 3 O s + 68 0.148875 5 C py 22 -0.132955 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.307500D-01 Symmetry=a1 + MO Center= 4.9D-16, 3.0D-14, 5.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.349191 4 C pz 22 -0.298239 2 O py - 36 0.298239 3 O py 65 -0.236587 5 C pz - 24 0.199385 2 O s 38 0.199385 3 O s - 26 -0.174751 2 O py 40 0.174751 3 O py - 69 -0.127854 5 C pz 20 0.108261 2 O s - - Vector 16 Occ=1.000000D+00 E=-3.913415D-01 Symmetry=b1 - MO Center= -8.2D-16, 4.9D-15, 3.1D-01, r^2= 1.6D+00 + 51 0.349195 4 C pz 22 -0.298237 2 O py + 36 0.298237 3 O py 65 -0.236591 5 C pz + 24 0.199383 2 O s 38 0.199383 3 O s + 26 -0.174750 2 O py 40 0.174750 3 O py + 69 -0.127855 5 C pz 20 0.108260 2 O s + + Vector 16 Occ=1.000000D+00 E=-3.913378D-01 Symmetry=b1 + MO Center= -2.1D-16, 5.6D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.382717 4 C px 21 0.310253 2 O px - 35 0.310253 3 O px 53 0.207250 4 C px - 25 0.194529 2 O px 39 0.194529 3 O px - 63 0.089713 5 C px 67 0.050187 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.840392D-01 Symmetry=b2 - MO Center= -1.1D-16, -1.2D-14, 9.3D-01, r^2= 3.2D+00 + 49 0.382716 4 C px 21 0.310252 2 O px + 35 0.310252 3 O px 53 0.207254 4 C px + 25 0.194530 2 O px 39 0.194530 3 O px + 63 0.089716 5 C px 67 0.050188 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.840388D-01 Symmetry=b2 + MO Center= -7.0D-16, -8.1D-15, 9.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.287520 4 C py 64 -0.277836 5 C py - 22 -0.247691 2 O py 36 -0.247691 3 O py - 23 -0.183232 2 O pz 37 0.183232 3 O pz - 75 0.170543 6 H s 76 0.171058 6 H s - 77 -0.170543 7 H s 78 -0.171058 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.596083D-01 Symmetry=a1 - MO Center= -1.4D-16, 1.8D-14, 2.1D-01, r^2= 2.3D+00 + 50 0.287523 4 C py 64 -0.277832 5 C py + 22 -0.247694 2 O py 36 -0.247694 3 O py + 23 -0.183235 2 O pz 37 0.183235 3 O pz + 75 0.170541 6 H s 76 0.171055 6 H s + 77 -0.170541 7 H s 78 -0.171055 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.596096D-01 Symmetry=a1 + MO Center= -2.2D-16, 2.6D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403105 2 O pz 37 0.403105 3 O pz - 27 0.281365 2 O pz 41 0.281365 3 O pz - 65 0.235471 5 C pz 66 -0.220969 5 C s - 6 -0.187435 1 Na s 51 -0.145834 4 C pz - 9 -0.102971 1 Na pz 69 0.101556 5 C pz - - Vector 19 Occ=1.000000D+00 E=-2.466828D-01 Symmetry=a2 - MO Center= 3.5D-16, -4.6D-15, 8.3D-03, r^2= 1.9D+00 + 23 0.403108 2 O pz 37 0.403108 3 O pz + 27 0.281367 2 O pz 41 0.281367 3 O pz + 65 0.235464 5 C pz 66 -0.220965 5 C s + 6 -0.187437 1 Na s 51 -0.145830 4 C pz + 9 -0.102969 1 Na pz 69 0.101550 5 C pz + + Vector 19 Occ=1.000000D+00 E=-2.466827D-01 Symmetry=a2 + MO Center= -2.5D-15, -5.8D-15, 8.3D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451740 2 O px 35 -0.451740 3 O px - 25 0.361789 2 O px 39 -0.361789 3 O px - 56 -0.042310 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.392740D-01 Symmetry=b2 - MO Center= -3.2D-16, -2.3D-14, 9.3D-02, r^2= 2.1D+00 + 25 0.361790 2 O px 39 -0.361790 3 O px + 56 -0.042309 4 C d -2 + + Vector 20 Occ=1.000000D+00 E=-2.392759D-01 Symmetry=b2 + MO Center= 3.4D-15, -2.7D-14, 9.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335453 2 O pz 37 0.335453 3 O pz - 22 0.320536 2 O py 36 0.320536 3 O py - 26 0.259316 2 O py 40 0.259316 3 O py - 27 -0.228361 2 O pz 41 0.228361 3 O pz - 54 0.148804 4 C py 8 -0.072914 1 Na py - - Vector 21 Occ=0.000000D+00 E=-8.974177D-02 Symmetry=b1 - MO Center= -1.1D-16, -2.0D-15, 1.5D+00, r^2= 2.1D+00 + 22 0.320534 2 O py 36 0.320534 3 O py + 26 0.259315 2 O py 40 0.259315 3 O py + 27 -0.228362 2 O pz 41 0.228362 3 O pz + 54 0.148800 4 C py 8 -0.072915 1 Na py + + Vector 21 Occ=0.000000D+00 E=-8.974485D-02 Symmetry=b1 + MO Center= -2.4D-16, 1.6D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.491011 5 C px 63 0.452073 5 C px - 21 -0.215273 2 O px 35 -0.215273 3 O px - 25 -0.184564 2 O px 39 -0.184564 3 O px - 49 0.160561 4 C px 53 0.098164 4 C px - 7 -0.079817 1 Na px 59 -0.034782 4 C d 1 - - Vector 22 Occ=0.000000D+00 E=-3.803272D-03 Symmetry=a1 - MO Center= -8.3D-15, 7.8D-17, -2.3D+00, r^2= 9.0D+00 + 67 0.491004 5 C px 63 0.452070 5 C px + 21 -0.215277 2 O px 35 -0.215277 3 O px + 25 -0.184567 2 O px 39 -0.184567 3 O px + 49 0.160568 4 C px 53 0.098167 4 C px + 7 -0.079818 1 Na px 59 -0.034782 4 C d 1 + + Vector 22 Occ=0.000000D+00 E=-3.803185D-03 Symmetry=a1 + MO Center= 1.0D-14, 4.1D-16, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141383 1 Na s 2 -0.199363 1 Na s - 66 -0.178304 5 C s 24 -0.129404 2 O s - 38 -0.129404 3 O s 9 -0.112435 1 Na pz - 6 -0.094019 1 Na s 23 0.070018 2 O pz - 37 0.070018 3 O pz 20 -0.058279 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.891385D-02 Symmetry=b1 - MO Center= 1.1D-14, 6.1D-16, -2.0D+00, r^2= 1.4D+01 + 10 1.141392 1 Na s 2 -0.199362 1 Na s + 66 -0.178305 5 C s 24 -0.129409 2 O s + 38 -0.129409 3 O s 9 -0.112437 1 Na pz + 6 -0.094029 1 Na s 23 0.070017 2 O pz + 37 0.070017 3 O pz 20 -0.058280 2 O s + + Vector 23 Occ=0.000000D+00 E= 2.891384D-02 Symmetry=b1 + MO Center= 1.1D-15, -1.3D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.031688 1 Na px 49 -0.128356 4 C px - 53 -0.125057 4 C px 3 -0.057532 1 Na px - 67 0.057763 5 C px 7 -0.039213 1 Na px - 63 0.025716 5 C px - - Vector 24 Occ=0.000000D+00 E= 2.922960D-02 Symmetry=b2 - MO Center= -7.2D-18, -9.5D-15, -2.1D+00, r^2= 1.5D+01 + 11 1.031688 1 Na px 49 -0.128363 4 C px + 53 -0.125064 4 C px 3 -0.057531 1 Na px + 67 0.057769 5 C px 7 -0.039214 1 Na px + 63 0.025720 5 C px + + Vector 24 Occ=0.000000D+00 E= 2.922962D-02 Symmetry=b2 + MO Center= -2.2D-17, 2.8D-15, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086509 1 Na py 24 0.113016 2 O s - 38 -0.113016 3 O s 8 -0.090123 1 Na py - 50 0.053096 4 C py 26 -0.050460 2 O py + 12 1.086512 1 Na py 24 0.113019 2 O s + 38 -0.113019 3 O s 8 -0.090126 1 Na py + 50 0.053098 4 C py 26 -0.050460 2 O py 40 -0.050460 3 O py 4 -0.049064 1 Na py - 20 0.047957 2 O s 22 -0.047733 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.595305D-02 Symmetry=a1 - MO Center= -2.0D-15, 4.3D-15, -1.7D+00, r^2= 1.6D+01 + 20 0.047958 2 O s 22 -0.047733 2 O py + + Vector 25 Occ=0.000000D+00 E= 3.595262D-02 Symmetry=a1 + MO Center= -7.9D-15, -4.0D-15, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.229129 1 Na pz 10 0.467788 1 Na s - 6 -0.358720 1 Na s 66 -0.245217 5 C s - 9 -0.231850 1 Na pz 24 -0.181200 2 O s - 38 -0.181200 3 O s 55 -0.110567 4 C pz - 52 -0.094247 4 C s 69 -0.084302 5 C pz - - Vector 26 Occ=0.000000D+00 E= 1.058467D-01 Symmetry=b1 - MO Center= -6.9D-16, 2.4D-16, 7.6D-01, r^2= 2.7D+00 + 13 1.229129 1 Na pz 10 0.467786 1 Na s + 6 -0.358725 1 Na s 66 -0.245213 5 C s + 9 -0.231853 1 Na pz 24 -0.181201 2 O s + 38 -0.181201 3 O s 55 -0.110577 4 C pz + 52 -0.094238 4 C s 69 -0.084304 5 C pz + + Vector 26 Occ=0.000000D+00 E= 1.058400D-01 Symmetry=b1 + MO Center= -1.2D-14, -1.7D-15, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.623983 4 C px 49 0.559951 4 C px - 67 -0.484384 5 C px 25 -0.329392 2 O px - 39 -0.329392 3 O px 21 -0.276795 2 O px - 35 -0.276795 3 O px 63 -0.268210 5 C px - 11 0.214298 1 Na px 7 -0.138583 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.325636D-01 Symmetry=a1 - MO Center= -1.8D-15, 3.4D-15, -3.0D+00, r^2= 9.5D+00 + 53 0.623970 4 C px 49 0.559947 4 C px + 67 -0.484387 5 C px 25 -0.329384 2 O px + 39 -0.329384 3 O px 21 -0.276794 2 O px + 35 -0.276794 3 O px 63 -0.268216 5 C px + 11 0.214295 1 Na px 7 -0.138563 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.325642D-01 Symmetry=a1 + MO Center= 8.1D-15, 5.2D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.982023 1 Na s 10 -1.710359 1 Na s - 9 -0.427144 1 Na pz 13 0.366495 1 Na pz - 66 0.112043 5 C s 5 0.076231 1 Na pz + 6 1.982014 1 Na s 10 -1.710350 1 Na s + 9 -0.427164 1 Na pz 13 0.366504 1 Na pz + 66 0.112047 5 C s 5 0.076235 1 Na pz 23 0.074288 2 O pz 37 0.074288 3 O pz 27 0.073902 2 O pz 41 0.073902 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.613997D-01 Symmetry=a1 - MO Center= -1.0D-16, -1.8D-14, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.614003D-01 Symmetry=a1 + MO Center= 1.0D-15, -8.5D-16, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.734801 5 C s 76 -1.431115 6 H s - 78 -1.431115 7 H s 69 0.812207 5 C pz - 10 0.317791 1 Na s 65 0.260345 5 C pz - 13 0.212580 1 Na pz 62 0.174836 5 C s - 6 -0.151002 1 Na s 9 0.145014 1 Na pz - - Vector 29 Occ=0.000000D+00 E= 1.706889D-01 Symmetry=b2 - MO Center= -1.7D-16, 1.4D-14, 5.7D-01, r^2= 1.0D+01 + 66 1.734819 5 C s 76 -1.431125 6 H s + 78 -1.431125 7 H s 69 0.812209 5 C pz + 10 0.317782 1 Na s 65 0.260344 5 C pz + 13 0.212578 1 Na pz 62 0.174837 5 C s + 6 -0.150985 1 Na s 9 0.145023 1 Na pz + + Vector 29 Occ=0.000000D+00 E= 1.706883D-01 Symmetry=b2 + MO Center= 6.0D-17, 1.6D-15, 5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.189457 6 H s 78 -1.189457 7 H s - 68 1.092087 5 C py 8 0.941208 1 Na py - 12 -0.539680 1 Na py 64 0.310681 5 C py - 4 -0.147868 1 Na py 54 -0.139840 4 C py - 50 0.106889 4 C py 24 0.079359 2 O s - - Vector 30 Occ=0.000000D+00 E= 1.778335D-01 Symmetry=b1 - MO Center= 1.9D-15, 3.6D-18, -2.0D+00, r^2= 7.8D+00 + 76 1.189488 6 H s 78 -1.189488 7 H s + 68 1.092108 5 C py 8 0.941175 1 Na py + 12 -0.539660 1 Na py 64 0.310688 5 C py + 4 -0.147862 1 Na py 54 -0.139828 4 C py + 50 0.106900 4 C py 24 0.079371 2 O s + + Vector 30 Occ=0.000000D+00 E= 1.778336D-01 Symmetry=b1 + MO Center= -4.3D-15, 1.4D-16, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.381362 1 Na px 11 -0.862133 1 Na px - 3 -0.222583 1 Na px 25 -0.094860 2 O px - 39 -0.094860 3 O px 21 -0.090930 2 O px - 35 -0.090930 3 O px 53 0.055575 4 C px - 63 0.041346 5 C px 49 0.026588 4 C px - - Vector 31 Occ=0.000000D+00 E= 2.015423D-01 Symmetry=b2 - MO Center= -2.4D-16, 8.3D-15, -1.3D-01, r^2= 1.1D+01 + 7 1.381365 1 Na px 11 -0.862133 1 Na px + 3 -0.222583 1 Na px 25 -0.094856 2 O px + 39 -0.094856 3 O px 21 -0.090927 2 O px + 35 -0.090927 3 O px 53 0.055559 4 C px + 63 0.041350 5 C px 49 0.026578 4 C px + + Vector 31 Occ=0.000000D+00 E= 2.015429D-01 Symmetry=b2 + MO Center= -3.5D-16, -3.5D-15, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -1.128589 6 H s 78 1.128589 7 H s - 8 1.093821 1 Na py 68 -1.008868 5 C py - 12 -0.657470 1 Na py 64 -0.298789 5 C py - 54 0.180833 4 C py 4 -0.165025 1 Na py - 24 0.156391 2 O s 38 -0.156391 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.365879D-01 Symmetry=a1 - MO Center= 2.5D-17, -1.9D-15, -1.2D+00, r^2= 8.0D+00 + 76 -1.128549 6 H s 78 1.128549 7 H s + 8 1.093856 1 Na py 68 -1.008825 5 C py + 12 -0.657484 1 Na py 64 -0.298778 5 C py + 54 0.180815 4 C py 4 -0.165029 1 Na py + 24 0.156390 2 O s 38 -0.156390 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.365888D-01 Symmetry=a1 + MO Center= -1.5D-16, -8.1D-16, -1.2D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.525331 1 Na pz 66 -1.142158 5 C s - 52 1.028509 4 C s 6 0.929634 1 Na s - 13 -0.770551 1 Na pz 55 0.725204 4 C pz - 69 0.673843 5 C pz 10 -0.540442 1 Na s - 24 -0.320515 2 O s 38 -0.320515 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.870341D-01 Symmetry=a1 - MO Center= -6.8D-17, 2.5D-15, 1.2D+00, r^2= 4.6D+00 + 9 1.525319 1 Na pz 66 -1.142234 5 C s + 52 1.028643 4 C s 6 0.929669 1 Na s + 13 -0.770548 1 Na pz 55 0.725248 4 C pz + 69 0.673914 5 C pz 10 -0.540470 1 Na s + 24 -0.320548 2 O s 38 -0.320548 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.870309D-01 Symmetry=a1 + MO Center= 2.3D-15, -3.9D-15, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.100372 4 C s 69 1.979442 5 C pz - 66 -1.702698 5 C s 55 1.184293 4 C pz - 9 -0.528592 1 Na pz 27 -0.353985 2 O pz - 41 -0.353985 3 O pz 24 -0.305920 2 O s - 38 -0.305920 3 O s 6 -0.292563 1 Na s - - Vector 34 Occ=0.000000D+00 E= 3.722199D-01 Symmetry=a1 - MO Center= -8.6D-17, -5.8D-14, -3.1D-02, r^2= 3.8D+00 + 52 3.100326 4 C s 69 1.979355 5 C pz + 66 -1.702563 5 C s 55 1.184167 4 C pz + 9 -0.528676 1 Na pz 27 -0.353983 2 O pz + 41 -0.353983 3 O pz 24 -0.305926 2 O s + 38 -0.305926 3 O s 6 -0.292620 1 Na s + + Vector 34 Occ=0.000000D+00 E= 3.722106D-01 Symmetry=a1 + MO Center= 2.0D-15, -2.9D-14, -3.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.974908 4 C pz 52 -1.342378 4 C s - 66 -1.084308 5 C s 69 1.042495 5 C pz - 24 1.024569 2 O s 38 1.024569 3 O s - 26 0.758495 2 O py 40 -0.758495 3 O py - 51 0.418830 4 C pz 10 0.296830 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.838387D-01 Symmetry=b2 - MO Center= 8.3D-17, 7.1D-14, 6.0D-01, r^2= 4.8D+00 + 55 1.974960 4 C pz 52 -1.342056 4 C s + 66 -1.084426 5 C s 69 1.042660 5 C pz + 24 1.024486 2 O s 38 1.024486 3 O s + 26 0.758474 2 O py 40 -0.758474 3 O py + 51 0.418888 4 C pz 10 0.296823 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.838348D-01 Symmetry=b2 + MO Center= -6.9D-17, 2.3D-14, 6.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.595066 4 C py 24 1.559912 2 O s - 38 -1.559912 3 O s 68 -1.015434 5 C py - 76 -0.792071 6 H s 78 0.792071 7 H s - 26 0.496758 2 O py 40 0.496758 3 O py - 27 0.465714 2 O pz 41 -0.465714 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.135676D-01 Symmetry=a2 - MO Center= 3.8D-16, 1.4D-15, -2.0D+00, r^2= 2.8D+00 + 54 2.595003 4 C py 24 1.559861 2 O s + 38 -1.559861 3 O s 68 -1.015443 5 C py + 76 -0.792098 6 H s 78 0.792098 7 H s + 26 0.496764 2 O py 40 0.496764 3 O py + 27 0.465710 2 O pz 41 -0.465710 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.135682D-01 Symmetry=a2 + MO Center= 1.1D-15, 1.2D-15, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.997273 1 Na d -2 21 0.093926 2 O px - 35 -0.093926 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.176642D-01 Symmetry=b1 - MO Center= -8.4D-16, 2.5D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.997274 1 Na d -2 21 0.093929 2 O px + 35 -0.093929 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.176657D-01 Symmetry=b1 + MO Center= 1.8D-15, 3.4D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961466 1 Na d 1 53 -0.254944 4 C px - 49 0.222445 4 C px 21 0.138921 2 O px - 35 0.138921 3 O px 25 0.100953 2 O px - 39 0.100953 3 O px 67 0.057975 5 C px + 17 0.961469 1 Na d 1 53 -0.254932 4 C px + 49 0.222450 4 C px 21 0.138921 2 O px + 35 0.138921 3 O px 25 0.100956 2 O px + 39 0.100956 3 O px 67 0.057970 5 C px 31 -0.028930 2 O d 1 45 -0.028930 3 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.203780D-01 Symmetry=a1 - MO Center= 1.2D-15, -8.2D-15, -1.6D+00, r^2= 4.2D+00 + + Vector 38 Occ=0.000000D+00 E= 4.203773D-01 Symmetry=a1 + MO Center= -1.8D-15, 7.5D-15, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.921206 1 Na d 2 55 0.759250 4 C pz - 69 0.697870 5 C pz 66 -0.563847 5 C s - 24 0.334999 2 O s 38 0.334999 3 O s - 51 0.260950 4 C pz 26 0.251940 2 O py - 40 -0.251940 3 O py 16 0.240330 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.375645D-01 Symmetry=b2 - MO Center= -1.4D-16, -2.6D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.921220 1 Na d 2 55 0.759085 4 C pz + 69 0.697821 5 C pz 66 -0.563785 5 C s + 24 0.334877 2 O s 38 0.334877 3 O s + 51 0.260921 4 C pz 26 0.251855 2 O py + 40 -0.251855 3 O py 16 0.240363 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.375691D-01 Symmetry=b2 + MO Center= -5.3D-16, -1.2D-13, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.156108 1 Na d -1 54 -1.035746 4 C py - 8 0.408429 1 Na py 27 -0.408193 2 O pz - 41 0.408193 3 O pz 24 -0.276873 2 O s - 38 0.276873 3 O s 23 -0.247172 2 O pz - 37 0.247172 3 O pz 76 0.240032 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.616188D-01 Symmetry=a1 - MO Center= -2.6D-16, 3.4D-14, -1.2D+00, r^2= 4.2D+00 + 15 1.156132 1 Na d -1 54 -1.035569 4 C py + 8 0.408465 1 Na py 27 -0.408187 2 O pz + 41 0.408187 3 O pz 24 -0.276755 2 O s + 38 0.276755 3 O s 23 -0.247174 2 O pz + 37 0.247174 3 O pz 76 0.240020 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.616217D-01 Symmetry=a1 + MO Center= -3.1D-16, 7.9D-14, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.104424 1 Na d 0 9 0.953456 1 Na pz - 6 0.720480 1 Na s 69 0.698435 5 C pz - 55 0.526239 4 C pz 48 -0.409937 4 C s - 18 -0.361340 1 Na d 2 27 0.299171 2 O pz - 41 0.299171 3 O pz 66 -0.281393 5 C s - - Vector 41 Occ=0.000000D+00 E= 5.910725D-01 Symmetry=b1 - MO Center= -1.6D-17, -1.4D-18, 1.5D+00, r^2= 2.8D+00 + 16 1.104429 1 Na d 0 9 0.953499 1 Na pz + 6 0.720541 1 Na s 69 0.698507 5 C pz + 55 0.526258 4 C pz 48 -0.409968 4 C s + 18 -0.361359 1 Na d 2 27 0.299164 2 O pz + 41 0.299164 3 O pz 66 -0.281428 5 C s + + Vector 41 Occ=0.000000D+00 E= 5.910721D-01 Symmetry=b1 + MO Center= 7.0D-17, -1.2D-16, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.887308 5 C px 67 -0.698491 5 C px - 53 -0.685034 4 C px 49 0.573667 4 C px - 17 -0.197450 1 Na d 1 11 0.144369 1 Na px - 21 0.063131 2 O px 25 0.063358 2 O px - 35 0.063131 3 O px 39 0.063358 3 O px - - Vector 42 Occ=0.000000D+00 E= 5.970116D-01 Symmetry=a1 - MO Center= -1.9D-17, 7.5D-15, 1.8D+00, r^2= 2.4D+00 + 63 0.887318 5 C px 67 -0.698511 5 C px + 53 -0.685008 4 C px 49 0.573656 4 C px + 17 -0.197446 1 Na d 1 11 0.144369 1 Na px + 21 0.063131 2 O px 25 0.063354 2 O px + 35 0.063131 3 O px 39 0.063354 3 O px + + Vector 42 Occ=0.000000D+00 E= 5.970091D-01 Symmetry=a1 + MO Center= -2.9D-15, 5.7D-14, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.471609 5 C pz 52 0.979136 4 C s - 65 -0.852214 5 C pz 55 0.629741 4 C pz - 51 -0.588356 4 C pz 75 -0.297231 6 H s - 77 -0.297231 7 H s 66 -0.195721 5 C s - 76 -0.165451 6 H s 78 -0.165451 7 H s - - Vector 43 Occ=0.000000D+00 E= 6.425534D-01 Symmetry=b2 - MO Center= -9.3D-17, 1.5D-14, 6.2D-01, r^2= 1.7D+00 + 69 1.471607 5 C pz 52 0.979001 4 C s + 65 -0.852219 5 C pz 55 0.629759 4 C pz + 51 -0.588348 4 C pz 75 -0.297217 6 H s + 77 -0.297217 7 H s 66 -0.195732 5 C s + 76 -0.165462 6 H s 78 -0.165462 7 H s + + Vector 43 Occ=0.000000D+00 E= 6.425391D-01 Symmetry=b2 + MO Center= 3.4D-17, 1.5D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.234078 4 C py 50 -1.047678 4 C py - 24 0.450284 2 O s 38 -0.450284 3 O s - 22 -0.252943 2 O py 36 -0.252943 3 O py - 68 0.213828 5 C py 76 0.199415 6 H s - 78 -0.199415 7 H s 57 -0.132432 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.778763D-01 Symmetry=b1 - MO Center= -1.9D-16, -5.9D-16, 1.2D+00, r^2= 3.4D+00 + 54 1.234190 4 C py 50 -1.047667 4 C py + 24 0.450334 2 O s 38 -0.450334 3 O s + 22 -0.252941 2 O py 36 -0.252941 3 O py + 68 0.213811 5 C py 76 0.199382 6 H s + 78 -0.199382 7 H s 57 -0.132422 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.778777D-01 Symmetry=b1 + MO Center= 2.3D-16, -3.2D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.526895 4 C px 67 -1.114542 5 C px - 49 -0.792142 4 C px 63 0.646957 5 C px - 17 0.331785 1 Na d 1 25 -0.198964 2 O px - 39 -0.198964 3 O px 7 -0.171983 1 Na px - 59 -0.044997 4 C d 1 28 -0.043123 2 O d -2 - - Vector 45 Occ=0.000000D+00 E= 7.006781D-01 Symmetry=a1 - MO Center= -3.5D-18, -2.6D-14, 1.3D+00, r^2= 3.3D+00 + 53 1.526908 4 C px 67 -1.114532 5 C px + 49 -0.792155 4 C px 63 0.646941 5 C px + 17 0.331791 1 Na d 1 25 -0.198961 2 O px + 39 -0.198961 3 O px 7 -0.171990 1 Na px + 59 -0.044998 4 C d 1 28 -0.043122 2 O d -2 + + Vector 45 Occ=0.000000D+00 E= 7.006757D-01 Symmetry=a1 + MO Center= 1.1D-15, -1.5D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.515393 4 C s 48 -1.017555 4 C s - 66 0.859061 5 C s 62 -0.841344 5 C s - 75 -0.437182 6 H s 77 -0.437182 7 H s - 65 0.286651 5 C pz 16 -0.284229 1 Na d 0 - 10 -0.275491 1 Na s 13 -0.249756 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.409463D-01 Symmetry=b2 - MO Center= 7.7D-19, 3.6D-15, 2.0D+00, r^2= 3.0D+00 + 52 1.515472 4 C s 48 -1.017549 4 C s + 66 0.859061 5 C s 62 -0.841353 5 C s + 75 -0.437185 6 H s 77 -0.437185 7 H s + 65 0.286630 5 C pz 16 -0.284241 1 Na d 0 + 10 -0.275498 1 Na s 13 -0.249759 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.409458D-01 Symmetry=b2 + MO Center= -2.7D-18, 4.2D-15, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.565405 5 C py 54 -2.495025 4 C py - 76 1.961588 6 H s 78 -1.961588 7 H s - 64 -1.160916 5 C py 24 -1.105051 2 O s - 38 1.105051 3 O s 27 -0.399746 2 O pz - 41 0.399746 3 O pz 26 -0.334134 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.968045D-01 Symmetry=a1 - MO Center= 6.4D-17, 9.8D-14, 5.2D-01, r^2= 4.3D+00 + 68 3.565420 5 C py 54 -2.495046 4 C py + 76 1.961606 6 H s 78 -1.961606 7 H s + 64 -1.160914 5 C py 24 -1.105041 2 O s + 38 1.105041 3 O s 27 -0.399755 2 O pz + 41 0.399755 3 O pz 26 -0.334140 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.968120D-01 Symmetry=a1 + MO Center= -2.4D-16, 6.4D-14, 5.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.576769 4 C s 55 -2.269123 4 C pz - 9 -1.213684 1 Na pz 48 -1.160683 4 C s - 24 -1.135092 2 O s 38 -1.135092 3 O s - 6 -0.989949 1 Na s 16 -0.794344 1 Na d 0 - 66 0.710565 5 C s 26 -0.569515 2 O py - - Vector 48 Occ=0.000000D+00 E= 9.408996D-01 Symmetry=b2 - MO Center= 1.7D-15, -7.4D-13, 7.2D-01, r^2= 5.0D+00 + 52 3.576831 4 C s 55 -2.269103 4 C pz + 9 -1.213756 1 Na pz 48 -1.160717 4 C s + 24 -1.135046 2 O s 38 -1.135046 3 O s + 6 -0.990025 1 Na s 16 -0.794373 1 Na d 0 + 66 0.710623 5 C s 26 -0.569507 2 O py + + Vector 48 Occ=0.000000D+00 E= 9.409037D-01 Symmetry=b2 + MO Center= 1.1D-15, -7.9D-13, 7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.780744 4 C py 26 0.919659 2 O py - 40 0.919659 3 O py 24 0.812674 2 O s - 38 -0.812674 3 O s 68 -0.702303 5 C py - 75 -0.537455 6 H s 77 0.537455 7 H s - 27 0.501105 2 O pz 41 -0.501105 3 O pz - + 54 1.780780 4 C py 26 0.919647 2 O py + 40 0.919647 3 O py 24 0.812645 2 O s + 38 -0.812645 3 O s 68 -0.702350 5 C py + 75 -0.537460 6 H s 77 0.537460 7 H s + 27 0.501098 2 O pz 41 -0.501098 3 O pz + Vector 49 Occ=0.000000D+00 E= 9.458029D-01 Symmetry=a1 - MO Center= 6.8D-18, 6.5D-13, 1.3D+00, r^2= 4.9D+00 + MO Center= 1.5D-16, 7.2D-13, 1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.227035 4 C pz 69 1.582407 5 C pz - 76 -1.041984 6 H s 78 -1.041984 7 H s - 9 0.957475 1 Na pz 62 -0.928639 5 C s - 6 0.865973 1 Na s 16 0.668786 1 Na d 0 - 51 -0.599962 4 C pz 75 0.515396 6 H s - - Vector 50 Occ=0.000000D+00 E= 9.611434D-01 Symmetry=a1 - MO Center= 1.2D-17, 1.1D-14, 2.5D-01, r^2= 4.5D+00 + 55 3.227197 4 C pz 69 1.582480 5 C pz + 76 -1.041890 6 H s 78 -1.041890 7 H s + 9 0.957594 1 Na pz 62 -0.928470 5 C s + 6 0.866113 1 Na s 16 0.668852 1 Na d 0 + 51 -0.600012 4 C pz 75 0.515376 6 H s + + Vector 50 Occ=0.000000D+00 E= 9.611441D-01 Symmetry=a1 + MO Center= 3.5D-16, 2.1D-14, 2.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.279798 4 C s 66 -1.832204 5 C s - 26 -1.124463 2 O py 40 1.124463 3 O py - 62 0.810105 5 C s 24 -0.579469 2 O s - 38 -0.579469 3 O s 22 0.574280 2 O py - 36 -0.574280 3 O py 76 0.479495 6 H s - - Vector 51 Occ=0.000000D+00 E= 9.912421D-01 Symmetry=a2 - MO Center= -2.1D-15, -2.0D-14, -1.5D-02, r^2= 2.7D+00 + 52 2.279786 4 C s 66 -1.832218 5 C s + 26 -1.124474 2 O py 40 1.124474 3 O py + 62 0.810264 5 C s 24 -0.579521 2 O s + 38 -0.579521 3 O s 22 0.574262 2 O py + 36 -0.574262 3 O py 76 0.479653 6 H s + + Vector 51 Occ=0.000000D+00 E= 9.912417D-01 Symmetry=a2 + MO Center= -9.0D-16, -2.2D-14, -1.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.801355 2 O px 39 -0.801355 3 O px - 21 -0.680222 2 O px 35 0.680222 3 O px - 14 0.212925 1 Na d -2 70 -0.045408 5 C d -2 - 28 -0.031927 2 O d -2 42 -0.031927 3 O d -2 - - Vector 52 Occ=0.000000D+00 E= 1.084300D+00 Symmetry=b2 - MO Center= 4.4D-16, 2.1D-14, 9.0D-01, r^2= 3.7D+00 + 25 0.801352 2 O px 39 -0.801352 3 O px + 21 -0.680223 2 O px 35 0.680223 3 O px + 14 0.212931 1 Na d -2 70 -0.045408 5 C d -2 + 28 -0.031924 2 O d -2 42 -0.031924 3 O d -2 + + Vector 52 Occ=0.000000D+00 E= 1.084299D+00 Symmetry=b2 + MO Center= -3.4D-16, 1.5D-14, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.378898 4 C py 68 -1.754749 5 C py - 24 0.914221 2 O s 38 -0.914221 3 O s - 75 -0.612274 6 H s 77 0.612274 7 H s - 26 -0.466411 2 O py 40 -0.466411 3 O py - 22 0.406115 2 O py 36 0.406115 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.107480D+00 Symmetry=a1 - MO Center= -3.6D-18, -4.2D-14, 1.3D+00, r^2= 3.8D+00 + 54 2.378865 4 C py 68 -1.754731 5 C py + 24 0.914200 2 O s 38 -0.914200 3 O s + 75 -0.612266 6 H s 77 0.612266 7 H s + 26 -0.466408 2 O py 40 -0.466408 3 O py + 22 0.406120 2 O py 36 0.406120 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.107475D+00 Symmetry=a1 + MO Center= -8.4D-17, -2.2D-14, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.546970 5 C s 55 -4.738285 4 C pz - 52 -3.352048 4 C s 69 -1.892111 5 C pz - 62 -1.563952 5 C s 48 1.029845 4 C s - 9 -0.799036 1 Na pz 6 -0.737375 1 Na s - 26 -0.634172 2 O py 40 0.634172 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.117390D+00 Symmetry=b1 - MO Center= -1.7D-17, 2.0D-14, -2.8D-02, r^2= 3.0D+00 + 66 6.546927 5 C s 55 -4.738215 4 C pz + 52 -3.351896 4 C s 69 -1.892082 5 C pz + 62 -1.563970 5 C s 48 1.029822 4 C s + 9 -0.799074 1 Na pz 6 -0.737423 1 Na s + 26 -0.634195 2 O py 40 0.634195 3 O py + + Vector 54 Occ=0.000000D+00 E= 1.117388D+00 Symmetry=b1 + MO Center= 1.1D-16, 2.0D-14, -2.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.059041 2 O px 39 1.059041 3 O px - 53 -0.829379 4 C px 21 -0.664910 2 O px - 35 -0.664910 3 O px 17 0.258326 1 Na d 1 - 7 -0.197153 1 Na px 67 0.144287 5 C px - 49 0.112307 4 C px 28 -0.061896 2 O d -2 - - Vector 55 Occ=0.000000D+00 E= 1.183020D+00 Symmetry=a1 - MO Center= 3.2D-17, -2.8D-15, 1.8D-01, r^2= 3.5D+00 + 25 1.059033 2 O px 39 1.059033 3 O px + 53 -0.829348 4 C px 21 -0.664910 2 O px + 35 -0.664910 3 O px 17 0.258327 1 Na d 1 + 7 -0.197159 1 Na px 67 0.144279 5 C px + 49 0.112303 4 C px 28 -0.061899 2 O d -2 + + Vector 55 Occ=0.000000D+00 E= 1.183018D+00 Symmetry=a1 + MO Center= -3.2D-17, -5.6D-15, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.761401 4 C s 27 -1.245572 2 O pz - 41 -1.245572 3 O pz 6 -0.903845 1 Na s - 9 -0.869648 1 Na pz 24 -0.694390 2 O s - 38 -0.694390 3 O s 55 -0.614290 4 C pz - 23 0.605564 2 O pz 37 0.605564 3 O pz - - Vector 56 Occ=0.000000D+00 E= 1.328408D+00 Symmetry=b2 - MO Center= -6.3D-17, -1.2D-15, -1.1D-01, r^2= 3.8D+00 + 52 1.761554 4 C s 27 -1.245584 2 O pz + 41 -1.245584 3 O pz 6 -0.903807 1 Na s + 9 -0.869587 1 Na pz 24 -0.694315 2 O s + 38 -0.694315 3 O s 55 -0.613980 4 C pz + 23 0.605568 2 O pz 37 0.605568 3 O pz + + Vector 56 Occ=0.000000D+00 E= 1.328407D+00 Symmetry=b2 + MO Center= -6.0D-17, -3.4D-15, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.412913 2 O pz 41 -1.412913 3 O pz - 54 1.144415 4 C py 8 -0.697694 1 Na py - 15 -0.667618 1 Na d -1 23 -0.650630 2 O pz - 37 0.650630 3 O pz 68 0.613538 5 C py - 24 0.430886 2 O s 38 -0.430886 3 O s - - Vector 57 Occ=0.000000D+00 E= 1.398168D+00 Symmetry=b1 - MO Center= 2.8D-17, 9.2D-14, 9.3D-01, r^2= 1.6D+00 + 27 1.412936 2 O pz 41 -1.412936 3 O pz + 54 1.144500 4 C py 8 -0.697731 1 Na py + 15 -0.667637 1 Na d -1 23 -0.650630 2 O pz + 37 0.650630 3 O pz 68 0.613474 5 C py + 24 0.430898 2 O s 38 -0.430898 3 O s + + Vector 57 Occ=0.000000D+00 E= 1.398167D+00 Symmetry=b1 + MO Center= 3.0D-17, 9.5D-14, 9.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.626353 4 C d 1 73 -0.500598 5 C d 1 - 53 0.248152 4 C px 28 0.236626 2 O d -2 - 42 -0.236626 3 O d -2 17 0.123405 1 Na d 1 - 63 0.122511 5 C px 49 -0.101078 4 C px - 25 -0.099930 2 O px 39 -0.099930 3 O px - - Vector 58 Occ=0.000000D+00 E= 1.446670D+00 Symmetry=a2 - MO Center= 1.3D-16, -2.8D-14, 3.6D-01, r^2= 1.5D+00 + 59 0.626354 4 C d 1 73 -0.500602 5 C d 1 + 53 0.248142 4 C px 28 0.236624 2 O d -2 + 42 -0.236624 3 O d -2 17 0.123410 1 Na d 1 + 63 0.122513 5 C px 49 -0.101073 4 C px + 25 -0.099922 2 O px 39 -0.099922 3 O px + + Vector 58 Occ=0.000000D+00 E= 1.446665D+00 Symmetry=a2 + MO Center= 9.5D-17, -3.3D-14, 3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.605299 4 C d -2 28 -0.291081 2 O d -2 - 42 -0.291081 3 O d -2 31 0.261622 2 O d 1 - 45 -0.261622 3 O d 1 70 0.216917 5 C d -2 - 25 0.137166 2 O px 39 -0.137166 3 O px - 14 0.084502 1 Na d -2 21 0.054980 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.711158D+00 Symmetry=a2 - MO Center= 5.9D-17, 5.1D-15, 1.9D+00, r^2= 9.2D-01 + 56 0.605303 4 C d -2 28 -0.291088 2 O d -2 + 42 -0.291088 3 O d -2 31 0.261616 2 O d 1 + 45 -0.261616 3 O d 1 70 0.216913 5 C d -2 + 25 0.137176 2 O px 39 -0.137176 3 O px + 14 0.084506 1 Na d -2 21 0.054967 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.711155D+00 Symmetry=a2 + MO Center= 2.1D-16, 4.9D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.969432 5 C d -2 28 0.128636 2 O d -2 - 42 0.128636 3 O d -2 31 -0.082253 2 O d 1 - 45 0.082253 3 O d 1 56 -0.071591 4 C d -2 - 21 -0.052039 2 O px 35 0.052039 3 O px - 25 0.046065 2 O px 39 -0.046065 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.736434D+00 Symmetry=a1 - MO Center= -2.4D-18, -4.8D-15, -2.2D-01, r^2= 2.8D+00 + 70 0.969433 5 C d -2 28 0.128637 2 O d -2 + 42 0.128637 3 O d -2 31 -0.082249 2 O d 1 + 45 0.082249 3 O d 1 56 -0.071589 4 C d -2 + 21 -0.052036 2 O px 35 0.052036 3 O px + 25 0.046063 2 O px 39 -0.046063 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.736432D+00 Symmetry=a1 + MO Center= 1.3D-16, -2.6D-14, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.541158 2 O s 38 2.541158 3 O s - 55 1.600804 4 C pz 20 -1.147761 2 O s - 34 -1.147761 3 O s 52 -1.077764 4 C s - 26 0.940046 2 O py 40 -0.940046 3 O py - 9 -0.854593 1 Na pz 6 -0.808424 1 Na s - + 24 2.541210 2 O s 38 2.541210 3 O s + 55 1.600524 4 C pz 20 -1.147819 2 O s + 34 -1.147819 3 O s 52 -1.078039 4 C s + 26 0.940058 2 O py 40 -0.940058 3 O py + 9 -0.854632 1 Na pz 6 -0.808475 1 Na s + Vector 61 Occ=0.000000D+00 E= 1.778912D+00 Symmetry=a1 - MO Center= 1.7D-17, 9.2D-14, 6.5D-01, r^2= 2.0D+00 + MO Center= 5.0D-17, 8.5D-14, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.536677 4 C s 66 -1.347026 5 C s - 55 1.071611 4 C pz 24 -0.750517 2 O s - 38 -0.750517 3 O s 48 -0.639344 4 C s - 27 -0.462789 2 O pz 41 -0.462789 3 O pz - 58 0.442574 4 C d 0 20 0.389135 2 O s - - Vector 62 Occ=0.000000D+00 E= 1.834733D+00 Symmetry=b2 - MO Center= 7.2D-18, 2.0D-13, 1.6D-01, r^2= 2.0D+00 + 52 2.536403 4 C s 66 -1.347135 5 C s + 55 1.071935 4 C pz 24 -0.750057 2 O s + 38 -0.750057 3 O s 48 -0.639401 4 C s + 27 -0.462836 2 O pz 41 -0.462836 3 O pz + 58 0.442614 4 C d 0 20 0.388948 2 O s + + Vector 62 Occ=0.000000D+00 E= 1.834724D+00 Symmetry=b2 + MO Center= 4.2D-17, 2.1D-13, 1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.556582 2 O d 0 44 -0.556582 3 O d 0 - 57 -0.483020 4 C d -1 68 0.475943 5 C py - 24 0.377976 2 O s 38 -0.377976 3 O s - 22 0.278350 2 O py 36 0.278350 3 O py - 15 0.259374 1 Na d -1 8 0.224647 1 Na py - - Vector 63 Occ=0.000000D+00 E= 1.861800D+00 Symmetry=a2 - MO Center= 1.8D-15, 3.7D-12, -3.9D-02, r^2= 1.9D+00 + 30 0.556581 2 O d 0 44 -0.556581 3 O d 0 + 57 -0.483003 4 C d -1 68 0.476186 5 C py + 24 0.377446 2 O s 38 -0.377446 3 O s + 22 0.278369 2 O py 36 0.278369 3 O py + 15 0.259336 1 Na d -1 8 0.224628 1 Na py + + Vector 63 Occ=0.000000D+00 E= 1.861799D+00 Symmetry=a2 + MO Center= 9.5D-16, 3.7D-12, -3.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.547517 2 O d 1 45 -0.547517 3 O d 1 - 28 0.452110 2 O d -2 42 0.452110 3 O d -2 - 14 0.112646 1 Na d -2 25 0.079159 2 O px - 39 -0.079159 3 O px 21 -0.052279 2 O px - 35 0.052279 3 O px 70 -0.031723 5 C d -2 - - Vector 64 Occ=0.000000D+00 E= 1.872905D+00 Symmetry=b1 - MO Center= 8.0D-17, -3.7D-12, 2.5D-01, r^2= 2.4D+00 + 31 0.547522 2 O d 1 45 -0.547522 3 O d 1 + 28 0.452103 2 O d -2 42 0.452103 3 O d -2 + 14 0.112653 1 Na d -2 25 0.079159 2 O px + 39 -0.079159 3 O px 21 -0.052277 2 O px + 35 0.052277 3 O px 70 -0.031724 5 C d -2 + + Vector 64 Occ=0.000000D+00 E= 1.872909D+00 Symmetry=b1 + MO Center= -5.0D-17, -3.7D-12, 2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.618702 2 O d 1 45 0.618702 3 O d 1 - 73 0.405456 5 C d 1 28 0.213659 2 O d -2 - 42 -0.213659 3 O d -2 17 0.188767 1 Na d 1 - 67 0.126780 5 C px 7 -0.125010 1 Na px - 59 0.100221 4 C d 1 53 -0.094809 4 C px - - Vector 65 Occ=0.000000D+00 E= 1.898777D+00 Symmetry=b2 - MO Center= -1.6D-15, 4.4D-14, 7.9D-02, r^2= 2.5D+00 + 31 0.618707 2 O d 1 45 0.618707 3 O d 1 + 73 0.405439 5 C d 1 28 0.213662 2 O d -2 + 42 -0.213662 3 O d -2 17 0.188776 1 Na d 1 + 67 0.126773 5 C px 7 -0.125017 1 Na px + 59 0.100228 4 C d 1 53 -0.094796 4 C px + + Vector 65 Occ=0.000000D+00 E= 1.898764D+00 Symmetry=b2 + MO Center= -8.6D-16, 6.2D-14, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.357920 4 C py 24 3.171808 2 O s - 38 -3.171808 3 O s 68 -1.536911 5 C py - 20 -1.133612 2 O s 34 1.133612 3 O s - 26 0.742883 2 O py 40 0.742883 3 O py - 76 -0.527112 6 H s 78 0.527112 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.953560D+00 Symmetry=a1 - MO Center= 1.4D-16, -1.5D-14, 3.6D-01, r^2= 2.4D+00 + 54 3.357706 4 C py 24 3.171704 2 O s + 38 -3.171704 3 O s 68 -1.536743 5 C py + 20 -1.133590 2 O s 34 1.133590 3 O s + 26 0.742856 2 O py 40 0.742856 3 O py + 76 -0.527055 6 H s 78 0.527055 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.953553D+00 Symmetry=a1 + MO Center= 1.2D-16, -8.8D-14, 3.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.217061 4 C pz 52 -1.872116 4 C s - 24 0.989481 2 O s 38 0.989481 3 O s - 66 -0.894742 5 C s 9 0.789214 1 Na pz - 6 0.729679 1 Na s 30 -0.507676 2 O d 0 - 44 -0.507676 3 O d 0 26 0.500769 2 O py - - Vector 67 Occ=0.000000D+00 E= 2.000803D+00 Symmetry=b2 - MO Center= 2.2D-17, -1.7D-13, 3.4D-01, r^2= 2.3D+00 + 55 2.217052 4 C pz 52 -1.872157 4 C s + 24 0.989462 2 O s 38 0.989462 3 O s + 66 -0.894719 5 C s 9 0.789235 1 Na pz + 6 0.729709 1 Na s 30 -0.507676 2 O d 0 + 44 -0.507676 3 O d 0 26 0.500771 2 O py + + Vector 67 Occ=0.000000D+00 E= 2.000794D+00 Symmetry=b2 + MO Center= 2.9D-17, -8.6D-14, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.357584 4 C py 24 1.503652 2 O s - 38 -1.503652 3 O s 68 -0.951361 5 C py - 27 0.621323 2 O pz 41 -0.621323 3 O pz - 32 0.462328 2 O d 2 46 -0.462328 3 O d 2 - 71 0.416795 5 C d -1 57 -0.409563 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.079486D+00 Symmetry=a1 - MO Center= 4.3D-17, -1.1D-13, 1.1D+00, r^2= 2.2D+00 + 54 2.357784 4 C py 24 1.503805 2 O s + 38 -1.503805 3 O s 68 -0.951498 5 C py + 27 0.621350 2 O pz 41 -0.621350 3 O pz + 32 0.462336 2 O d 2 46 -0.462336 3 O d 2 + 71 0.416784 5 C d -1 57 -0.409558 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.079479D+00 Symmetry=a1 + MO Center= 5.6D-17, -1.1D-13, 1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.396116 5 C s 55 -0.827715 4 C pz - 74 -0.694881 5 C d 2 24 -0.556124 2 O s - 38 -0.556124 3 O s 62 -0.464078 5 C s - 60 -0.407690 4 C d 2 69 -0.398740 5 C pz - 75 -0.365470 6 H s 77 -0.365470 7 H s - - Vector 69 Occ=0.000000D+00 E= 2.096708D+00 Symmetry=b1 - MO Center= 1.4D-17, -2.2D-14, 8.7D-01, r^2= 2.3D+00 + 66 1.396071 5 C s 55 -0.827714 4 C pz + 74 -0.694864 5 C d 2 24 -0.556132 2 O s + 38 -0.556132 3 O s 62 -0.464065 5 C s + 60 -0.407710 4 C d 2 69 -0.398720 5 C pz + 75 -0.365463 6 H s 77 -0.365463 7 H s + + Vector 69 Occ=0.000000D+00 E= 2.096699D+00 Symmetry=b1 + MO Center= 2.4D-17, -2.0D-14, 8.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.701672 5 C d 1 53 -0.602574 4 C px - 28 0.419416 2 O d -2 42 -0.419416 3 O d -2 - 31 -0.382291 2 O d 1 45 -0.382291 3 O d 1 - 25 0.326973 2 O px 39 0.326973 3 O px - 67 0.276400 5 C px 49 -0.243276 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.119176D+00 Symmetry=b2 - MO Center= -4.3D-17, 2.3D-14, 1.4D+00, r^2= 2.4D+00 + 73 0.701671 5 C d 1 53 -0.602574 4 C px + 28 0.419424 2 O d -2 42 -0.419424 3 O d -2 + 31 -0.382284 2 O d 1 45 -0.382284 3 O d 1 + 25 0.326969 2 O px 39 0.326969 3 O px + 67 0.276402 5 C px 49 -0.243262 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.119172D+00 Symmetry=b2 + MO Center= -5.4D-17, 1.9D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.104938 4 C py 24 1.567571 2 O s - 38 -1.567571 3 O s 68 -1.349465 5 C py - 71 -0.760605 5 C d -1 75 -0.639959 6 H s - 77 0.639959 7 H s 20 -0.503999 2 O s - 34 0.503999 3 O s 27 0.474281 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.198666D+00 Symmetry=a1 - MO Center= 6.6D-17, -5.3D-14, 1.4D+00, r^2= 1.9D+00 + 54 2.104918 4 C py 24 1.567558 2 O s + 38 -1.567558 3 O s 68 -1.349462 5 C py + 71 -0.760598 5 C d -1 75 -0.639961 6 H s + 77 0.639961 7 H s 20 -0.504005 2 O s + 34 0.504005 3 O s 27 0.474269 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.198658D+00 Symmetry=a1 + MO Center= 7.6D-17, -5.2D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.187587 4 C pz 69 0.743504 5 C pz - 74 -0.672095 5 C d 2 66 -0.598112 5 C s - 72 -0.565114 5 C d 0 24 0.500894 2 O s - 38 0.500894 3 O s 60 0.447677 4 C d 2 - 75 -0.369205 6 H s 77 -0.369205 7 H s - - Vector 72 Occ=0.000000D+00 E= 2.474707D+00 Symmetry=a1 - MO Center= 3.3D-16, -2.9D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.187546 4 C pz 69 0.743491 5 C pz + 74 -0.672119 5 C d 2 66 -0.598035 5 C s + 72 -0.565098 5 C d 0 24 0.500887 2 O s + 38 0.500887 3 O s 60 0.447671 4 C d 2 + 75 -0.369218 6 H s 77 -0.369218 7 H s + + Vector 72 Occ=0.000000D+00 E= 2.474698D+00 Symmetry=a1 + MO Center= 3.5D-16, -6.2D-16, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.114787 5 C s 52 -2.483004 4 C s - 55 -2.252473 4 C pz 69 -1.457418 5 C pz - 72 0.863165 5 C d 0 60 0.611486 4 C d 2 - 58 -0.501069 4 C d 0 48 0.421363 4 C s - 51 -0.380864 4 C pz 65 -0.341172 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.506292D+00 Symmetry=b1 - MO Center= -2.3D-16, -3.5D-14, 5.3D-01, r^2= 1.7D+00 + 66 3.114833 5 C s 52 -2.482997 4 C s + 55 -2.252515 4 C pz 69 -1.457437 5 C pz + 72 0.863170 5 C d 0 60 0.611459 4 C d 2 + 58 -0.501058 4 C d 0 48 0.421382 4 C s + 51 -0.380878 4 C pz 65 -0.341168 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.506276D+00 Symmetry=b1 + MO Center= -2.3D-16, -3.3D-14, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.891846 4 C d 1 28 -0.583214 2 O d -2 - 42 0.583214 3 O d -2 73 0.456561 5 C d 1 - 25 -0.282795 2 O px 39 -0.282795 3 O px - 53 0.209389 4 C px 49 0.184078 4 C px - 17 -0.068862 1 Na d 1 63 0.060809 5 C px - - Vector 74 Occ=0.000000D+00 E= 2.667959D+00 Symmetry=a2 - MO Center= 8.7D-17, -2.5D-15, 3.2D-01, r^2= 1.6D+00 + 59 0.891840 4 C d 1 28 -0.583201 2 O d -2 + 42 0.583201 3 O d -2 73 0.456574 5 C d 1 + 25 -0.282783 2 O px 39 -0.282783 3 O px + 53 0.209371 4 C px 49 0.184058 4 C px + 17 -0.068861 1 Na d 1 63 0.060809 5 C px + + Vector 74 Occ=0.000000D+00 E= 2.667937D+00 Symmetry=a2 + MO Center= 5.0D-17, -3.2D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.034849 4 C d -2 28 0.548608 2 O d -2 - 42 0.548608 3 O d -2 31 -0.422560 2 O d 1 - 45 0.422560 3 O d 1 25 0.251442 2 O px - 39 -0.251442 3 O px 70 -0.112629 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.812203D+00 Symmetry=b2 - MO Center= -2.7D-17, 1.6D-13, 5.4D-01, r^2= 2.1D+00 + 56 1.034831 4 C d -2 28 0.548602 2 O d -2 + 42 0.548602 3 O d -2 31 -0.422552 2 O d 1 + 45 0.422552 3 O d 1 25 0.251436 2 O px + 39 -0.251436 3 O px 70 -0.112630 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.812172D+00 Symmetry=b2 + MO Center= -1.2D-17, -8.7D-15, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.295717 2 O s 38 -2.295717 3 O s - 54 2.122594 4 C py 27 0.913765 2 O pz - 41 -0.913765 3 O pz 50 0.864051 4 C py - 20 -0.838451 2 O s 34 0.838451 3 O s - 26 0.818885 2 O py 40 0.818885 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.941681D+00 Symmetry=a1 - MO Center= -2.9D-17, -4.4D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.295646 2 O s 38 -2.295646 3 O s + 54 2.122570 4 C py 27 0.913748 2 O pz + 41 -0.913748 3 O pz 50 0.864021 4 C py + 20 -0.838431 2 O s 34 0.838431 3 O s + 26 0.818864 2 O py 40 0.818864 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.941663D+00 Symmetry=a1 + MO Center= -1.0D-17, -3.4D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.599475 4 C s 24 2.493511 2 O s - 38 2.493511 3 O s 55 1.716683 4 C pz - 26 1.438698 2 O py 40 -1.438698 3 O py - 48 -1.375634 4 C s 32 -0.720665 2 O d 2 - 46 -0.720665 3 O d 2 20 -0.715628 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.004033D+00 Symmetry=b2 - MO Center= 6.3D-17, 2.2D-13, 4.9D-01, r^2= 2.1D+00 + 52 -2.599456 4 C s 24 2.493419 2 O s + 38 2.493419 3 O s 55 1.716645 4 C pz + 26 1.438660 2 O py 40 -1.438660 3 O py + 48 -1.375487 4 C s 32 -0.720651 2 O d 2 + 46 -0.720651 3 O d 2 20 -0.715628 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.004023D+00 Symmetry=b2 + MO Center= 6.0D-17, 2.8D-13, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.876101 2 O s 38 -1.876101 3 O s - 54 1.507964 4 C py 57 -1.161000 4 C d -1 - 50 1.124811 4 C py 26 0.912976 2 O py - 40 0.912976 3 O py 32 -0.613747 2 O d 2 - 46 0.613747 3 O d 2 68 -0.574503 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.116101D+00 Symmetry=a1 - MO Center= -3.8D-17, 2.2D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.876126 2 O s 38 -1.876126 3 O s + 54 1.508049 4 C py 57 -1.160991 4 C d -1 + 50 1.124771 4 C py 26 0.912978 2 O py + 40 0.912978 3 O py 32 -0.613736 2 O d 2 + 46 0.613736 3 O d 2 68 -0.574549 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.116073D+00 Symmetry=a1 + MO Center= -3.1D-17, 3.2D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.057659 4 C s 58 -1.000791 4 C d 0 - 60 -0.912468 4 C d 2 24 -0.774281 2 O s - 38 -0.774281 3 O s 29 -0.741783 2 O d -1 - 43 0.741783 3 O d -1 27 -0.623741 2 O pz - 41 -0.623741 3 O pz 48 0.596864 4 C s - + 52 1.057780 4 C s 58 -1.000751 4 C d 0 + 60 -0.912475 4 C d 2 24 -0.774403 2 O s + 38 -0.774403 3 O s 29 -0.741790 2 O d -1 + 43 0.741790 3 O d -1 27 -0.623740 2 O pz + 41 -0.623740 3 O pz 48 0.596871 4 C s + alpha - beta orbital overlaps ----------------------------- @@ -18856,52 +18023,40 @@ File balance: exchanges= 3 moved= 7 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20589634 + x = 0.00000000 y = 0.00000000 z = -0.20589046 moments of inertia (a.u.) ------------------ - 725.104854343197 0.000000000000 0.000000000000 - 0.000000000000 573.769271621070 0.000000000000 - 0.000000000000 0.000000000000 151.335582722127 - + 725.098902569653 0.000000000000 0.000000000000 + 0.000000000000 573.759656922194 0.000000000000 + 0.000000000000 0.000000000000 151.339245647458 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -2.510571 -2.147246 1.190397 -1.553721 - - 2 2 0 0 -20.400541 -11.225802 -9.174740 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -2.510462 -2.147276 1.190325 -1.553511 + + 2 2 0 0 -20.400577 -11.225813 -9.174764 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -26.416075 -53.189057 -52.021021 78.794003 + 2 0 2 0 -26.416223 -53.190060 -52.021962 78.795799 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.557267 -162.024542 -148.379736 305.847011 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - + 2 0 0 2 -4.557479 -162.022194 -148.377562 305.842276 + Parallel integral file used 31 records with 0 large values - + General Information ------------------- SCF calculation type: DFT @@ -18919,7 +18074,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -18928,7 +18083,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -18943,7 +18098,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18958,7 +18113,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18967,12 +18122,12 @@ rate(mb/s): 0.00e+00 0.00e+00 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -18984,26 +18139,26 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 na 0.000000 0.000000 -3.782320 0.000000 0.000000 -0.000022 - 2 o 0.000000 -2.129243 -0.007096 0.000000 -0.000252 -0.000347 - 3 o 0.000000 2.129243 -0.007096 0.000000 0.000252 -0.000347 - 4 c 0.000000 0.000000 1.133556 0.000000 0.000000 0.000961 - 5 c 0.000000 0.000000 3.910165 0.000000 0.000000 -0.000825 - 6 h 0.000000 -1.768505 4.951505 0.000000 -0.000403 0.000290 - 7 h 0.000000 1.768505 4.951505 0.000000 0.000403 0.000290 - + 1 na 0.000000 0.000000 -3.782268 0.000000 0.000000 -0.000021 + 2 o 0.000000 -2.129270 -0.007114 0.000000 -0.000260 -0.000351 + 3 o 0.000000 2.129270 -0.007114 0.000000 0.000260 -0.000351 + 4 c 0.000000 0.000000 1.133552 0.000000 0.000000 0.000967 + 5 c 0.000000 0.000000 3.910157 0.000000 0.000000 -0.000823 + 6 h 0.000000 -1.768494 4.951503 0.000000 -0.000401 0.000289 + 7 h 0.000000 1.768494 4.951503 0.000000 0.000401 0.000289 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 1.83 | + | CPU | 0.01 | 0.55 | ---------------------------------------- - | WALL | 0.02 | 1.83 | + | WALL | 0.01 | 0.55 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -390.21386554 -2.3D-05 0.00049 0.00014 0.00355 0.00833 41.5 +@ 4 -390.21386850 -2.3D-05 0.00049 0.00014 0.00355 0.00828 15.1 ok @@ -19012,30 +18167,30 @@ rate(mb/s): 0.00e+00 0.00e+00 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.29360 0.00002 - 2 Stretch 1 3 2.29360 0.00002 - 3 Stretch 1 4 2.60137 0.00012 - 4 Stretch 2 4 1.27824 0.00026 - 5 Stretch 3 4 1.27824 0.00026 - 6 Stretch 4 5 1.46932 -0.00025 + 1 Stretch 1 2 2.29358 0.00002 + 2 Stretch 1 3 2.29358 0.00002 + 3 Stretch 1 4 2.60134 0.00012 + 4 Stretch 2 4 1.27826 0.00027 + 5 Stretch 3 4 1.27826 0.00027 + 6 Stretch 4 5 1.46932 -0.00024 7 Stretch 5 6 1.08604 0.00049 8 Stretch 5 7 1.08604 0.00049 - 9 Bend 1 2 4 88.75512 -0.00002 - 10 Bend 1 3 4 88.75512 -0.00002 - 11 Bend 1 4 2 61.82169 -0.00007 - 12 Bend 1 4 3 61.82169 -0.00007 - 13 Bend 2 1 3 58.84638 0.00018 - 14 Bend 2 1 4 29.42319 0.00009 - 15 Bend 2 4 3 123.64338 -0.00014 - 16 Bend 2 4 5 118.17831 0.00007 - 17 Bend 3 1 4 29.42319 0.00009 - 18 Bend 3 4 5 118.17831 0.00007 - 19 Bend 4 5 6 120.49067 0.00002 - 20 Bend 4 5 7 120.49067 0.00002 - 21 Bend 6 5 7 119.01867 -0.00003 + 9 Bend 1 2 4 88.75432 -0.00002 + 10 Bend 1 3 4 88.75432 -0.00002 + 11 Bend 1 4 2 61.82173 -0.00007 + 12 Bend 1 4 3 61.82173 -0.00007 + 13 Bend 2 1 3 58.84791 0.00018 + 14 Bend 2 1 4 29.42395 0.00009 + 15 Bend 2 4 3 123.64345 -0.00014 + 16 Bend 2 4 5 118.17827 0.00007 + 17 Bend 3 1 4 29.42395 0.00009 + 18 Bend 3 4 5 118.17827 0.00007 + 19 Bend 4 5 6 120.49093 0.00002 + 20 Bend 4 5 7 120.49093 0.00002 + 21 Bend 6 5 7 119.01814 -0.00003 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -19047,22 +18202,22 @@ rate(mb/s): 0.00e+00 0.00e+00 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 -0.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -19077,18 +18232,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -19098,17 +18253,17 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.78224158 1.755 - 2 0.00000000 -2.12904396 -0.00652716 1.720 - 3 0.00000000 2.12904396 -0.00652716 1.720 - 4 0.00000000 0.00000000 1.13319385 2.000 - 5 0.00000000 0.00000000 3.91087689 2.000 - 6 0.00000000 -1.76790125 4.95072233 1.300 - 7 0.00000000 1.76790125 4.95072233 1.300 + 1 0.00000000 0.00000000 -3.78220999 1.755 + 2 0.00000000 -2.12906251 -0.00653820 1.720 + 3 0.00000000 2.12906251 -0.00653820 1.720 + 4 0.00000000 0.00000000 1.13319016 2.000 + 5 0.00000000 0.00000000 3.91087188 2.000 + 6 0.00000000 -1.76789798 4.95072192 1.300 + 7 0.00000000 1.76789798 4.95072192 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -19121,8 +18276,8 @@ rate(mb/s): 0.00e+00 0.00e+00 6 ( 16, 0 ) 0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 - molecular surface = 108.420 angstrom**2 - molecular volume = 64.367 angstrom**3 + molecular surface = 108.419 angstrom**2 + molecular volume = 86.646 angstrom**3 G(cav/disp) = 1.402 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -19143,7 +18298,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19161,7 +18316,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -19170,7 +18325,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -19185,7 +18340,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19200,7 +18355,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19214,16 +18369,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 b1 8 a1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -19231,17 +18386,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 b1 8 a1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -19249,1663 +18404,1581 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 41.6 - Time prior to 1st pass: 41.6 + + Time after variat. SCF: 15.1 + Time prior to 1st pass: 15.1 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120111 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.205D+05 #integrals = 1.260D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 7 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640547 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1648535253 -5.59D+02 1.81D-03 2.75D-03 42.2 + d= 0,ls=0.0,diis 1 -390.1648572014 -5.59D+02 1.81D-03 2.75D-03 15.3 1.81D-03 2.68D-03 - d= 0,ls=0.0,diis 2 -390.1677454781 -2.89D-03 4.63D-04 1.26D-03 42.4 + d= 0,ls=0.0,diis 2 -390.1677491126 -2.89D-03 4.63D-04 1.26D-03 15.4 4.48D-04 1.20D-03 - d= 0,ls=0.0,diis 3 -390.1681798226 -4.34D-04 1.46D-04 2.74D-04 42.6 + d= 0,ls=0.0,diis 3 -390.1681834127 -4.34D-04 1.46D-04 2.74D-04 15.5 1.42D-04 2.69D-04 - d= 0,ls=0.0,diis 4 -390.1682660328 -8.62D-05 4.95D-05 5.32D-05 42.8 + d= 0,ls=0.0,diis 4 -390.1682696247 -8.62D-05 4.95D-05 5.32D-05 15.6 4.88D-05 5.27D-05 - d= 0,ls=0.0,diis 5 -390.1682859181 -1.99D-05 1.36D-05 1.91D-06 43.0 + d= 0,ls=0.0,diis 5 -390.1682895104 -1.99D-05 1.36D-05 1.91D-06 15.6 1.23D-05 1.63D-06 - d= 0,ls=0.0,diis 6 -390.1682868399 -9.22D-07 2.04D-06 1.40D-08 43.2 + d= 0,ls=0.0,diis 6 -390.1682904321 -9.22D-07 2.04D-06 1.40D-08 15.7 2.20D-06 1.61D-08 - Alternative 1 - -atmefc- energy = 0.353989551397 - -elcefc- energy = -0.437775932973 - -efcefc- energy = 0.041893190788 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.041893190788 - -allefc- energy = -0.083786381576 -0.083786381576 - -ecos - energy = 0.395882742185 - Alternative 2 - -atmefc- energy = 0.353989551397 - -elcefc- energy = -0.437775932973 - -allefc- energy = -0.083786381576 - -solnrg- energy = -0.041893190788 - -ecos - energy = 0.395882742185 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2101800435 -4.19D-02 1.59D-03 2.50D-03 43.4 + d= 0,ls=0.0,diis 1 -390.2101830710 -4.19D-02 1.59D-03 2.50D-03 15.8 1.60D-03 2.46D-03 - Alternative 1 - -atmefc- energy = 0.376755194960 - -elcefc- energy = -0.475061129843 - -efcefc- energy = 0.049152967442 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.049152967442 - -allefc- energy = -0.098305934883 -0.098305934883 - -ecos - energy = 0.425908162401 - Alternative 2 - -atmefc- energy = 0.376755194960 - -elcefc- energy = -0.475061129843 - -allefc- energy = -0.098305934883 - -solnrg- energy = -0.049152967442 - -ecos - energy = 0.425908162401 - d= 0,ls=0.0,diis 2 -390.2134965327 -3.32D-03 3.78D-04 8.96D-04 43.7 + d= 0,ls=0.0,diis 2 -390.2134995018 -3.32D-03 3.78D-04 8.96D-04 15.9 3.60D-04 8.65D-04 - Alternative 1 - -atmefc- energy = 0.365398896155 - -elcefc- energy = -0.462587144750 - -efcefc- energy = 0.048594124297 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048594124297 - -allefc- energy = -0.097188248595 -0.097188248595 - -ecos - energy = 0.413993020453 - Alternative 2 - -atmefc- energy = 0.365398896155 - -elcefc- energy = -0.462587144750 - -allefc- energy = -0.097188248595 - -solnrg- energy = -0.048594124297 - -ecos - energy = 0.413993020453 - d= 0,ls=0.0,diis 3 -390.2137300809 -2.34D-04 1.46D-04 3.56D-04 43.9 + d= 0,ls=0.0,diis 3 -390.2137330458 -2.34D-04 1.46D-04 3.56D-04 16.0 1.42D-04 3.50D-04 - Alternative 1 - -atmefc- energy = 0.367573729509 - -elcefc- energy = -0.465423755997 - -efcefc- energy = 0.048925013244 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.048925013244 - -allefc- energy = -0.097850026487 -0.097850026487 - -ecos - energy = 0.416498742753 - Alternative 2 - -atmefc- energy = 0.367573729509 - -elcefc- energy = -0.465423755997 - -allefc- energy = -0.097850026487 - -solnrg- energy = -0.048925013244 - -ecos - energy = 0.416498742753 - d= 0,ls=0.0,diis 4 -390.2138496826 -1.20D-04 4.58D-05 4.12D-05 44.2 + d= 0,ls=0.0,diis 4 -390.2138526524 -1.20D-04 4.58D-05 4.12D-05 16.1 4.53D-05 4.05D-05 - Alternative 1 - -atmefc- energy = 0.368050133789 - -elcefc- energy = -0.466042876920 - -efcefc- energy = 0.048996371565 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048996371565 - -allefc- energy = -0.097992743130 -0.097992743130 - -ecos - energy = 0.417046505355 - Alternative 2 - -atmefc- energy = 0.368050133789 - -elcefc- energy = -0.466042876920 - -allefc- energy = -0.097992743130 - -solnrg- energy = -0.048996371565 - -ecos - energy = 0.417046505355 - d= 0,ls=0.0,diis 5 -390.2138663564 -1.67D-05 1.02D-05 1.12D-06 44.4 + d= 0,ls=0.0,diis 5 -390.2138693270 -1.67D-05 1.02D-05 1.12D-06 16.2 8.97D-06 9.41D-07 - Alternative 1 - -atmefc- energy = 0.367602825084 - -elcefc- energy = -0.465618805106 - -efcefc- energy = 0.049007990011 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.049007990011 - -allefc- energy = -0.098015980022 -0.098015980022 - -ecos - energy = 0.416610815095 - Alternative 2 - -atmefc- energy = 0.367602825084 - -elcefc- energy = -0.465618805106 - -allefc- energy = -0.098015980022 - -solnrg- energy = -0.049007990011 - -ecos - energy = 0.416610815095 - d= 0,ls=0.0,diis 6 -390.2138668824 -5.26D-07 1.48D-06 1.86D-08 44.7 + d= 0,ls=0.0,diis 6 -390.2138698530 -5.26D-07 1.48D-06 1.86D-08 16.3 1.66D-06 1.98D-08 - Total DFT energy = -390.213866882431 - One electron energy = -877.718303157959 - Coulomb energy = 361.328276641196 - Exchange-Corr. energy = -43.336790524040 - Nuclear repulsion energy = 169.096339343276 + Total DFT energy = -390.213869853021 + One electron energy = -877.718046742902 + Coulomb energy = 361.328140746339 + Exchange-Corr. energy = -43.336780175911 + Nuclear repulsion energy = 169.096213908807 - COSMO energy = 0.416610815095 + COSMO energy = 0.416602410645 - Numeric. integr. density = 40.999998546082 + Numeric. integr. density = 41.000002819042 - Total iterative time = 3.1s + Total iterative time = 1.2s COSMO solvation results ----------------------- - gas phase energy = -390.168286839881 - sol phase energy = -390.213866882431 - (electrostatic) solvation energy = 0.045580042550 ( 28.60 kcal/mol) - + gas phase energy = -390.168290432104 + sol phase energy = -390.213869853021 + (electrostatic) solvation energy = 0.045579420917 ( 28.60 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844501D+01 Symmetry=a1 - MO Center= -1.5D-23, -1.6D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, 2.3D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909418D+01 Symmetry=b2 - MO Center= 1.1D-17, -1.8D-10, -3.4D-03, r^2= 1.3D+00 + MO Center= -1.5D-17, 5.3D-11, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703708 2 O s 33 -0.703708 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909411D+01 Symmetry=a1 - MO Center= 9.2D-29, 1.8D-10, -3.4D-03, r^2= 1.3D+00 + MO Center= -1.7D-21, -5.3D-11, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027561D+01 Symmetry=a1 - MO Center= 1.2D-20, -1.8D-17, 6.0D-01, r^2= 2.8D-02 + MO Center= 4.7D-20, -2.5D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995137 4 C s 48 0.036594 4 C s - - Vector 5 Occ=1.000000D+00 E=-1.019453D+01 Symmetry=a1 - MO Center= 8.8D-21, 2.9D-18, 2.1D+00, r^2= 2.8D-02 + + Vector 5 Occ=1.000000D+00 E=-1.019454D+01 Symmetry=a1 + MO Center= 3.1D-21, -2.5D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994986 5 C s 62 0.035517 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.182395D+00 Symmetry=a1 - MO Center= -1.3D-18, -4.7D-19, -2.0D+00, r^2= 2.1D-01 + MO Center= 4.0D-19, -4.0D-19, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026783 1 Na s 1 -0.246127 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.115143D+00 Symmetry=b1 - MO Center= 2.9D-14, -4.8D-18, -2.0D+00, r^2= 2.4D-01 + MO Center= -4.4D-15, 1.0D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996058 1 Na px - + Vector 8 Occ=1.000000D+00 E=-1.115118D+00 Symmetry=a1 - MO Center= -2.9D-14, 1.7D-16, -2.0D+00, r^2= 3.3D-01 + MO Center= 4.3D-15, 9.5D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.983888 1 Na pz 24 0.040822 2 O s - 38 0.040822 3 O s 20 0.035921 2 O s + 5 0.983887 1 Na pz 24 0.040823 2 O s + 38 0.040823 3 O s 20 0.035921 2 O s 34 0.035921 3 O s 48 0.028661 4 C s - - Vector 9 Occ=1.000000D+00 E=-1.114197D+00 Symmetry=b2 - MO Center= 2.8D-18, -2.3D-17, -2.0D+00, r^2= 2.4D-01 + + Vector 9 Occ=1.000000D+00 E=-1.114196D+00 Symmetry=b2 + MO Center= 4.6D-17, -5.0D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995054 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.023959D+00 Symmetry=a1 - MO Center= -2.2D-16, 7.4D-15, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.023955D+00 Symmetry=a1 + MO Center= 2.5D-17, 2.3D-14, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.280461 2 O s 34 0.280461 3 O s - 24 0.273525 2 O s 38 0.273525 3 O s - 48 0.255971 4 C s 5 -0.152534 1 Na pz - 47 -0.133370 4 C s 19 -0.129645 2 O s - 33 -0.129645 3 O s 22 0.098716 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.331199D-01 Symmetry=b2 - MO Center= -1.1D-31, -7.6D-15, 1.5D-01, r^2= 1.4D+00 + 20 0.280462 2 O s 34 0.280462 3 O s + 24 0.273527 2 O s 38 0.273527 3 O s + 48 0.255969 4 C s 5 -0.152536 1 Na pz + 47 -0.133369 4 C s 19 -0.129645 2 O s + 33 -0.129645 3 O s 22 0.098715 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.331179D-01 Symmetry=b2 + MO Center= -9.8D-16, -2.0D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.337029 2 O s 38 -0.337029 3 O s - 20 0.331727 2 O s 34 -0.331727 3 O s - 50 -0.255883 4 C py 19 -0.151896 2 O s + 24 0.337032 2 O s 38 -0.337032 3 O s + 20 0.331728 2 O s 34 -0.331728 3 O s + 50 -0.255878 4 C py 19 -0.151896 2 O s 33 0.151896 3 O s 22 0.076150 2 O py - 36 0.076150 3 O py 23 0.050837 2 O pz - - Vector 12 Occ=1.000000D+00 E=-7.152330D-01 Symmetry=a1 - MO Center= -3.1D-16, 2.4D-15, 1.7D+00, r^2= 1.3D+00 + 36 0.076150 3 O py 23 0.050836 2 O pz + + Vector 12 Occ=1.000000D+00 E=-7.152343D-01 Symmetry=a1 + MO Center= -4.2D-16, 1.7D-15, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.376966 5 C s 66 0.374199 5 C s - 51 0.212523 4 C pz 61 -0.191820 5 C s - 48 0.121391 4 C s 75 0.120675 6 H s - 77 0.120675 7 H s 24 -0.114268 2 O s - 38 -0.114268 3 O s 20 -0.096241 2 O s - - Vector 13 Occ=1.000000D+00 E=-5.110786D-01 Symmetry=a1 - MO Center= -7.7D-17, 4.8D-15, 1.2D+00, r^2= 2.7D+00 + 62 0.376966 5 C s 66 0.374198 5 C s + 51 0.212522 4 C pz 61 -0.191819 5 C s + 48 0.121393 4 C s 75 0.120674 6 H s + 77 0.120674 7 H s 24 -0.114270 2 O s + 38 -0.114270 3 O s 20 -0.096243 2 O s + + Vector 13 Occ=1.000000D+00 E=-5.110805D-01 Symmetry=a1 + MO Center= -8.2D-17, 1.2D-17, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.311954 5 C pz 48 -0.270343 4 C s - 52 -0.238174 4 C s 24 0.219851 2 O s - 38 0.219851 3 O s 20 0.143388 2 O s - 34 0.143388 3 O s 66 0.134776 5 C s - 22 -0.133722 2 O py 36 0.133722 3 O py - - Vector 14 Occ=1.000000D+00 E=-4.447839D-01 Symmetry=b2 - MO Center= -7.6D-17, -6.8D-14, 1.5D+00, r^2= 2.7D+00 + 65 0.311954 5 C pz 48 -0.270345 4 C s + 52 -0.238178 4 C s 24 0.219852 2 O s + 38 0.219852 3 O s 20 0.143388 2 O s + 34 0.143388 3 O s 66 0.134777 5 C s + 22 -0.133723 2 O py 36 0.133723 3 O py + + Vector 14 Occ=1.000000D+00 E=-4.447843D-01 Symmetry=b2 + MO Center= -5.3D-16, -4.7D-15, 1.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.378227 5 C py 50 0.212542 4 C py + 64 0.378229 5 C py 50 0.212542 4 C py 75 -0.183074 6 H s 77 0.183074 7 H s - 68 0.173595 5 C py 23 -0.163304 2 O pz - 37 0.163304 3 O pz 24 0.160973 2 O s - 38 -0.160973 3 O s 22 -0.120200 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.346439D-01 Symmetry=a1 - MO Center= -3.8D-16, 7.3D-14, 5.3D-01, r^2= 2.4D+00 + 68 0.173596 5 C py 23 -0.163302 2 O pz + 37 0.163302 3 O pz 24 0.160971 2 O s + 38 -0.160971 3 O s 22 -0.120199 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.346435D-01 Symmetry=a1 + MO Center= 7.3D-17, 4.4D-15, 5.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.342384 4 C pz 22 -0.303922 2 O py - 36 0.303922 3 O py 65 -0.235286 5 C pz - 24 0.204674 2 O s 38 0.204674 3 O s - 26 -0.177102 2 O py 40 0.177102 3 O py - 69 -0.128608 5 C pz 20 0.112758 2 O s - - Vector 16 Occ=1.000000D+00 E=-4.055775D-01 Symmetry=b1 - MO Center= 5.1D-16, 4.4D-15, 4.2D-01, r^2= 1.7D+00 + 51 0.342387 4 C pz 22 -0.303921 2 O py + 36 0.303921 3 O py 65 -0.235290 5 C pz + 24 0.204672 2 O s 38 0.204672 3 O s + 26 -0.177101 2 O py 40 0.177101 3 O py + 69 -0.128609 5 C pz 20 0.112757 2 O s + + Vector 16 Occ=1.000000D+00 E=-4.055755D-01 Symmetry=b1 + MO Center= 1.7D-16, -6.0D-16, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.365515 4 C px 21 0.303223 2 O px - 35 0.303223 3 O px 25 0.187389 2 O px - 39 0.187389 3 O px 53 0.188058 4 C px - 63 0.172926 5 C px 67 0.105276 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.879663D-01 Symmetry=b2 - MO Center= -2.7D-16, -1.1D-14, 8.0D-01, r^2= 3.1D+00 + 49 0.365514 4 C px 21 0.303222 2 O px + 35 0.303222 3 O px 25 0.187389 2 O px + 39 0.187389 3 O px 53 0.188059 4 C px + 63 0.172930 5 C px 67 0.105278 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.879659D-01 Symmetry=b2 + MO Center= 5.1D-16, -1.8D-15, 8.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.299501 4 C py 64 -0.267053 5 C py - 22 -0.255486 2 O py 36 -0.255486 3 O py + 50 0.299501 4 C py 64 -0.267052 5 C py + 22 -0.255487 2 O py 36 -0.255487 3 O py 23 -0.194276 2 O pz 37 0.194276 3 O pz - 26 -0.153720 2 O py 40 -0.153720 3 O py + 26 -0.153721 2 O py 40 -0.153721 3 O py 75 0.154239 6 H s 77 -0.154239 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.650188D-01 Symmetry=a1 - MO Center= -2.5D-17, 1.8D-14, 2.2D-01, r^2= 2.3D+00 + + Vector 18 Occ=1.000000D+00 E=-2.650195D-01 Symmetry=a1 + MO Center= -1.1D-16, 2.0D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403501 2 O pz 37 0.403501 3 O pz - 27 0.281415 2 O pz 41 0.281415 3 O pz - 65 0.239638 5 C pz 66 -0.232676 5 C s - 6 -0.182335 1 Na s 51 -0.128573 4 C pz - 69 0.110399 5 C pz 76 0.100873 6 H s - - Vector 19 Occ=1.000000D+00 E=-2.623795D-01 Symmetry=a2 - MO Center= 7.9D-17, 3.7D-15, 8.2D-03, r^2= 1.8D+00 + 23 0.403503 2 O pz 37 0.403503 3 O pz + 27 0.281417 2 O pz 41 0.281417 3 O pz + 65 0.239634 5 C pz 66 -0.232673 5 C s + 6 -0.182336 1 Na s 51 -0.128571 4 C pz + 69 0.110395 5 C pz 76 0.100872 6 H s + + Vector 19 Occ=1.000000D+00 E=-2.623800D-01 Symmetry=a2 + MO Center= -3.3D-15, 2.7D-14, 8.2D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.456674 2 O px 35 -0.456674 3 O px + 21 0.456673 2 O px 35 -0.456673 3 O px 25 0.356784 2 O px 39 -0.356784 3 O px - 56 -0.040947 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.415292D-01 Symmetry=b2 - MO Center= 1.7D-16, -2.0D-14, 9.0D-02, r^2= 2.1D+00 + 56 -0.040946 4 C d -2 + + Vector 20 Occ=1.000000D+00 E=-2.415305D-01 Symmetry=b2 + MO Center= 4.0D-15, -2.3D-14, 9.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.336490 2 O pz 37 0.336490 3 O pz - 22 0.320875 2 O py 36 0.320875 3 O py - 26 0.258905 2 O py 40 0.258905 3 O py + 22 0.320874 2 O py 36 0.320874 3 O py + 26 0.258904 2 O py 40 0.258904 3 O py 27 -0.228355 2 O pz 41 0.228355 3 O pz - 54 0.148999 4 C py 64 -0.074331 5 C py - - Vector 21 Occ=1.000000D+00 E=-2.313013D-01 Symmetry=b1 - MO Center= 1.4D-16, -9.6D-15, 1.7D+00, r^2= 1.9D+00 + 54 0.148997 4 C py 64 -0.074331 5 C py + + Vector 21 Occ=1.000000D+00 E=-2.313021D-01 Symmetry=b1 + MO Center= 2.5D-17, -2.8D-14, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.550090 5 C px 67 0.470456 5 C px - 21 -0.207692 2 O px 35 -0.207692 3 O px - 25 -0.155464 2 O px 39 -0.155464 3 O px - 7 -0.043862 1 Na px 59 -0.031684 4 C d 1 - 49 0.030267 4 C px - - Vector 22 Occ=0.000000D+00 E=-4.137594D-03 Symmetry=a1 - MO Center= 1.8D-16, -9.7D-16, -2.3D+00, r^2= 9.0D+00 + 63 0.550088 5 C px 67 0.470453 5 C px + 21 -0.207695 2 O px 35 -0.207695 3 O px + 25 -0.155467 2 O px 39 -0.155467 3 O px + 7 -0.043863 1 Na px 59 -0.031684 4 C d 1 + 49 0.030269 4 C px + + Vector 22 Occ=0.000000D+00 E=-4.137542D-03 Symmetry=a1 + MO Center= 6.7D-15, -5.9D-15, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141333 1 Na s 2 -0.199679 1 Na s - 66 -0.189362 5 C s 24 -0.130559 2 O s - 38 -0.130559 3 O s 9 -0.111018 1 Na pz - 6 -0.092451 1 Na s 23 0.067562 2 O pz - 37 0.067562 3 O pz 20 -0.059449 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.857916D-02 Symmetry=b1 - MO Center= 7.1D-15, 6.5D-16, -2.0D+00, r^2= 1.4D+01 + 10 1.141338 1 Na s 2 -0.199679 1 Na s + 66 -0.189363 5 C s 24 -0.130562 2 O s + 38 -0.130562 3 O s 9 -0.111019 1 Na pz + 6 -0.092456 1 Na s 23 0.067561 2 O pz + 37 0.067561 3 O pz 20 -0.059450 2 O s + + Vector 23 Occ=0.000000D+00 E= 2.857914D-02 Symmetry=b1 + MO Center= 3.7D-15, 8.2D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.022675 1 Na px 49 -0.150117 4 C px - 53 -0.149511 4 C px 3 -0.058926 1 Na px - 67 0.051850 5 C px 7 -0.030102 1 Na px - - Vector 24 Occ=0.000000D+00 E= 2.916860D-02 Symmetry=b2 - MO Center= -3.5D-16, -5.8D-15, -2.1D+00, r^2= 1.5D+01 + 11 1.022673 1 Na px 49 -0.150125 4 C px + 53 -0.149519 4 C px 3 -0.058926 1 Na px + 67 0.051854 5 C px 7 -0.030101 1 Na px + + Vector 24 Occ=0.000000D+00 E= 2.916862D-02 Symmetry=b2 + MO Center= 3.8D-16, 2.0D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086426 1 Na py 24 0.112670 2 O s - 38 -0.112670 3 O s 8 -0.090098 1 Na py - 50 0.052804 4 C py 26 -0.050043 2 O py - 40 -0.050043 3 O py 4 -0.049083 1 Na py + 12 1.086428 1 Na py 24 0.112672 2 O s + 38 -0.112672 3 O s 8 -0.090100 1 Na py + 50 0.052805 4 C py 26 -0.050043 2 O py + 40 -0.050043 3 O py 4 -0.049082 1 Na py 20 0.047935 2 O s 34 -0.047935 3 O s - - Vector 25 Occ=0.000000D+00 E= 3.527297D-02 Symmetry=a1 - MO Center= -4.9D-15, 2.8D-15, -1.7D+00, r^2= 1.6D+01 + + Vector 25 Occ=0.000000D+00 E= 3.527278D-02 Symmetry=a1 + MO Center= -5.0D-15, -1.5D-14, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.224489 1 Na pz 10 0.453736 1 Na s - 6 -0.355671 1 Na s 66 -0.249718 5 C s - 9 -0.230881 1 Na pz 24 -0.178396 2 O s - 38 -0.178396 3 O s 55 -0.111782 4 C pz - 52 -0.097585 4 C s 76 0.093974 6 H s - - Vector 26 Occ=0.000000D+00 E= 8.305377D-02 Symmetry=b1 - MO Center= -2.0D-16, -8.5D-17, 5.3D-01, r^2= 2.6D+00 + 13 1.224489 1 Na pz 10 0.453735 1 Na s + 6 -0.355673 1 Na s 66 -0.249716 5 C s + 9 -0.230882 1 Na pz 24 -0.178397 2 O s + 38 -0.178397 3 O s 55 -0.111788 4 C pz + 52 -0.097578 4 C s 76 0.093973 6 H s + + Vector 26 Occ=0.000000D+00 E= 8.304890D-02 Symmetry=b1 + MO Center= -1.3D-15, 1.2D-15, 5.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.635321 4 C px 49 0.575995 4 C px - 67 -0.354804 5 C px 25 -0.342364 2 O px - 39 -0.342364 3 O px 21 -0.298818 2 O px - 35 -0.298818 3 O px 11 0.247742 1 Na px - 63 -0.229749 5 C px 7 -0.152182 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.324761D-01 Symmetry=a1 - MO Center= -2.4D-16, 4.2D-15, -3.0D+00, r^2= 9.5D+00 + 53 0.635312 4 C px 49 0.575993 4 C px + 67 -0.354805 5 C px 25 -0.342358 2 O px + 39 -0.342358 3 O px 21 -0.298818 2 O px + 35 -0.298818 3 O px 11 0.247748 1 Na px + 63 -0.229751 5 C px 7 -0.152171 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.324765D-01 Symmetry=a1 + MO Center= -4.4D-15, 3.4D-13, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.981206 1 Na s 10 -1.705752 1 Na s - 9 -0.421195 1 Na pz 13 0.369238 1 Na pz - 66 0.131620 5 C s 76 -0.094820 6 H s - 78 -0.094820 7 H s 5 0.075282 1 Na pz + 6 1.981200 1 Na s 10 -1.705746 1 Na s + 9 -0.421208 1 Na pz 13 0.369244 1 Na pz + 66 0.131626 5 C s 76 -0.094820 6 H s + 78 -0.094820 7 H s 5 0.075285 1 Na pz 23 0.074880 2 O pz 37 0.074880 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.502473D-01 Symmetry=a1 - MO Center= -2.1D-17, 1.4D-17, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.502471D-01 Symmetry=a1 + MO Center= -7.9D-16, -1.3D-13, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.824416 5 C s 76 -1.408023 6 H s - 78 -1.408023 7 H s 69 0.689962 5 C pz - 10 0.380528 1 Na s 13 0.252450 1 Na pz - 65 0.245456 5 C pz 6 -0.231615 1 Na s - 62 0.175313 5 C s 61 -0.121224 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.680522D-01 Symmetry=b2 - MO Center= -4.8D-17, 3.5D-15, 9.2D-01, r^2= 9.6D+00 + 66 1.824422 5 C s 76 -1.408024 6 H s + 78 -1.408024 7 H s 69 0.689959 5 C pz + 10 0.380527 1 Na s 13 0.252450 1 Na pz + 65 0.245454 5 C pz 6 -0.231611 1 Na s + 62 0.175314 5 C s 61 -0.121224 5 C s + + Vector 29 Occ=0.000000D+00 E= 1.680515D-01 Symmetry=b2 + MO Center= -5.1D-17, 8.4D-15, 9.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.265980 6 H s 78 -1.265980 7 H s - 68 1.152308 5 C py 8 0.857321 1 Na py - 12 -0.488246 1 Na py 64 0.331594 5 C py - 54 -0.151954 4 C py 4 -0.135270 1 Na py - 50 0.105700 4 C py 24 0.066661 2 O s - - Vector 30 Occ=0.000000D+00 E= 1.771569D-01 Symmetry=b1 - MO Center= -2.2D-15, -5.7D-18, -2.0D+00, r^2= 7.8D+00 + 76 1.265997 6 H s 78 -1.265997 7 H s + 68 1.152319 5 C py 8 0.857293 1 Na py + 12 -0.488230 1 Na py 64 0.331599 5 C py + 54 -0.151945 4 C py 4 -0.135266 1 Na py + 50 0.105707 4 C py 24 0.066668 2 O s + + Vector 30 Occ=0.000000D+00 E= 1.771570D-01 Symmetry=b1 + MO Center= 1.7D-15, 4.5D-16, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.380550 1 Na px 11 -0.862099 1 Na px - 3 -0.222568 1 Na px 25 -0.092642 2 O px - 39 -0.092642 3 O px 21 -0.089655 2 O px - 35 -0.089655 3 O px 53 0.060295 4 C px - 63 0.040621 5 C px 49 0.027924 4 C px - - Vector 31 Occ=0.000000D+00 E= 1.994601D-01 Symmetry=b2 - MO Center= -4.3D-16, 3.1D-15, -4.7D-01, r^2= 1.1D+01 + 7 1.380552 1 Na px 11 -0.862100 1 Na px + 3 -0.222568 1 Na px 25 -0.092640 2 O px + 39 -0.092640 3 O px 21 -0.089653 2 O px + 35 -0.089653 3 O px 53 0.060285 4 C px + 63 0.040623 5 C px 49 0.027918 4 C px + + Vector 31 Occ=0.000000D+00 E= 1.994604D-01 Symmetry=b2 + MO Center= -6.5D-16, 1.3D-13, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.160675 1 Na py 76 -1.034728 6 H s - 78 1.034728 7 H s 68 -0.916977 5 C py - 12 -0.696762 1 Na py 64 -0.275508 5 C py - 4 -0.175573 1 Na py 54 0.171550 4 C py - 24 0.163284 2 O s 38 -0.163284 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.324357D-01 Symmetry=a1 - MO Center= -2.8D-16, -1.1D-14, -1.0D+00, r^2= 8.1D+00 + 8 1.160699 1 Na py 76 -1.034692 6 H s + 78 1.034692 7 H s 68 -0.916941 5 C py + 12 -0.696773 1 Na py 64 -0.275500 5 C py + 4 -0.175576 1 Na py 54 0.171538 4 C py + 24 0.163283 2 O s 38 -0.163283 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.324360D-01 Symmetry=a1 + MO Center= -2.4D-16, -3.6D-13, -1.0D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.482047 1 Na pz 52 1.276091 4 C s - 66 -1.195064 5 C s 69 0.895641 5 C pz - 6 0.882825 1 Na s 55 0.854658 4 C pz - 13 -0.732105 1 Na pz 10 -0.501499 1 Na s - 24 -0.332320 2 O s 38 -0.332320 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.799994D-01 Symmetry=a1 - MO Center= -2.2D-16, 7.7D-16, 9.5D-01, r^2= 5.3D+00 + 9 1.482031 1 Na pz 52 1.276188 4 C s + 66 -1.195109 5 C s 69 0.895696 5 C pz + 6 0.882842 1 Na s 55 0.854689 4 C pz + 13 -0.732099 1 Na pz 10 -0.501514 1 Na s + 24 -0.332340 2 O s 38 -0.332340 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.799975D-01 Symmetry=a1 + MO Center= -1.2D-15, 1.9D-14, 9.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.909880 4 C s 69 1.924805 5 C pz - 66 -1.521361 5 C s 55 1.146270 4 C pz - 9 -0.657837 1 Na pz 6 -0.385217 1 Na s - 76 -0.363524 6 H s 78 -0.363524 7 H s - 27 -0.355360 2 O pz 41 -0.355360 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.714405D-01 Symmetry=a1 - MO Center= -2.9D-16, -8.7D-14, -4.9D-02, r^2= 3.7D+00 + 52 2.909836 4 C s 69 1.924742 5 C pz + 66 -1.521272 5 C s 55 1.146186 4 C pz + 9 -0.657897 1 Na pz 6 -0.385258 1 Na s + 76 -0.363534 6 H s 78 -0.363534 7 H s + 27 -0.355358 2 O pz 41 -0.355358 3 O pz + + Vector 34 Occ=0.000000D+00 E= 3.714338D-01 Symmetry=a1 + MO Center= 4.3D-17, 5.3D-15, -4.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.938032 4 C pz 52 -1.430152 4 C s - 24 1.035119 2 O s 38 1.035119 3 O s - 66 -1.028714 5 C s 69 0.995976 5 C pz - 26 0.764783 2 O py 40 -0.764783 3 O py - 51 0.416426 4 C pz 10 0.302906 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.828925D-01 Symmetry=b2 - MO Center= -2.7D-16, 1.0D-13, 6.0D-01, r^2= 4.7D+00 + 55 1.938055 4 C pz 52 -1.429954 4 C s + 24 1.035064 2 O s 38 1.035064 3 O s + 66 -1.028778 5 C s 69 0.996072 5 C pz + 26 0.764770 2 O py 40 -0.764770 3 O py + 51 0.416465 4 C pz 10 0.302903 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.828900D-01 Symmetry=b2 + MO Center= 1.8D-16, -5.3D-15, 6.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.585496 4 C py 24 1.554819 2 O s - 38 -1.554819 3 O s 68 -0.987720 5 C py - 76 -0.773153 6 H s 78 0.773153 7 H s - 26 0.496012 2 O py 40 0.496012 3 O py - 27 0.465626 2 O pz 41 -0.465626 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.133081D-01 Symmetry=a2 - MO Center= 8.7D-16, 1.2D-15, -2.0D+00, r^2= 2.8D+00 + 54 2.585457 4 C py 24 1.554786 2 O s + 38 -1.554786 3 O s 68 -0.987726 5 C py + 76 -0.773170 6 H s 78 0.773170 7 H s + 26 0.496016 2 O py 40 0.496016 3 O py + 27 0.465623 2 O pz 41 -0.465623 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.133084D-01 Symmetry=a2 + MO Center= 3.9D-16, 9.1D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.996762 1 Na d -2 21 0.094476 2 O px - 35 -0.094476 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.168113D-01 Symmetry=b1 - MO Center= 5.7D-15, 2.8D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.996763 1 Na d -2 21 0.094478 2 O px + 35 -0.094478 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.168122D-01 Symmetry=b1 + MO Center= 2.1D-16, 2.8D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961746 1 Na d 1 53 -0.249433 4 C px - 49 0.219812 4 C px 21 0.137641 2 O px - 35 0.137641 3 O px 25 0.095733 2 O px - 39 0.095733 3 O px 67 0.074132 5 C px - 63 -0.035214 5 C px 31 -0.029238 2 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.200760D-01 Symmetry=a1 - MO Center= -4.6D-15, -9.1D-15, -1.6D+00, r^2= 4.1D+00 + 17 0.961749 1 Na d 1 53 -0.249425 4 C px + 49 0.219814 4 C px 21 0.137641 2 O px + 35 0.137641 3 O px 25 0.095735 2 O px + 39 0.095735 3 O px 67 0.074130 5 C px + 63 -0.035215 5 C px 31 -0.029237 2 O d 1 + + Vector 38 Occ=0.000000D+00 E= 4.200755D-01 Symmetry=a1 + MO Center= 5.8D-16, -3.0D-14, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.922800 1 Na d 2 55 0.728475 4 C pz - 69 0.679505 5 C pz 66 -0.535075 5 C s - 24 0.326961 2 O s 38 0.326961 3 O s - 51 0.254171 4 C pz 26 0.245976 2 O py - 40 -0.245976 3 O py 16 0.241671 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.370377D-01 Symmetry=b2 - MO Center= -5.6D-17, -2.1D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.922809 1 Na d 2 55 0.728366 4 C pz + 69 0.679471 5 C pz 66 -0.535035 5 C s + 24 0.326880 2 O s 38 0.326880 3 O s + 51 0.254152 4 C pz 26 0.245920 2 O py + 40 -0.245920 3 O py 16 0.241692 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.370405D-01 Symmetry=b2 + MO Center= -4.3D-17, -1.1D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.155411 1 Na d -1 54 -1.024837 4 C py - 8 0.406380 1 Na py 27 -0.405184 2 O pz - 41 0.405184 3 O pz 24 -0.272457 2 O s - 38 0.272457 3 O s 23 -0.246387 2 O pz - 37 0.246387 3 O pz 76 0.229034 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.384859D-01 Symmetry=b1 - MO Center= 1.1D-16, 3.3D-17, 1.9D+00, r^2= 2.5D+00 + 15 1.155426 1 Na d -1 54 -1.024727 4 C py + 8 0.406402 1 Na py 27 -0.405180 2 O pz + 41 0.405180 3 O pz 24 -0.272385 2 O s + 38 0.272385 3 O s 23 -0.246389 2 O pz + 37 0.246389 3 O pz 76 0.229028 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.384855D-01 Symmetry=b1 + MO Center= -3.2D-16, 2.0D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 -1.015010 5 C px 63 0.981171 5 C px - 49 0.362902 4 C px 53 -0.244722 4 C px - 11 0.148279 1 Na px 17 -0.089757 1 Na d 1 + 67 -1.015013 5 C px 63 0.981172 5 C px + 49 0.362900 4 C px 53 -0.244717 4 C px + 11 0.148280 1 Na px 17 -0.089756 1 Na d 1 7 -0.062330 1 Na px 21 0.048544 2 O px 35 0.048544 3 O px 73 0.027865 5 C d 1 - - Vector 41 Occ=0.000000D+00 E= 5.611752D-01 Symmetry=a1 - MO Center= -9.7D-17, 3.1D-14, -1.0D+00, r^2= 4.7D+00 + + Vector 41 Occ=0.000000D+00 E= 5.611770D-01 Symmetry=a1 + MO Center= -5.9D-16, 3.1D-14, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.087081 1 Na d 0 9 0.949938 1 Na pz - 69 0.825981 5 C pz 6 0.720881 1 Na s - 55 0.572948 4 C pz 48 -0.407256 4 C s - 18 -0.361258 1 Na d 2 52 0.303419 4 C s - 66 -0.293567 5 C s 27 0.289619 2 O pz - - Vector 42 Occ=0.000000D+00 E= 5.841135D-01 Symmetry=a1 - MO Center= -2.8D-16, 6.3D-15, 1.7D+00, r^2= 2.9D+00 + 16 1.087076 1 Na d 0 9 0.949961 1 Na pz + 69 0.826065 5 C pz 6 0.720918 1 Na s + 55 0.572978 4 C pz 48 -0.407274 4 C s + 18 -0.361268 1 Na d 2 52 0.303576 4 C s + 66 -0.293599 5 C s 27 0.289609 2 O pz + + Vector 42 Occ=0.000000D+00 E= 5.841123D-01 Symmetry=a1 + MO Center= -6.8D-16, 1.7D-15, 1.7D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.431689 5 C pz 52 1.075224 4 C s - 65 -0.818991 5 C pz 51 -0.597316 4 C pz - 55 0.583450 4 C pz 75 -0.301528 6 H s - 77 -0.301528 7 H s 16 -0.236876 1 Na d 0 - 66 -0.194015 5 C s 76 -0.137498 6 H s - - Vector 43 Occ=0.000000D+00 E= 6.428131D-01 Symmetry=b2 - MO Center= -5.8D-17, -5.9D-15, 6.2D-01, r^2= 1.7D+00 + 69 1.431664 5 C pz 52 1.075117 4 C s + 65 -0.818988 5 C pz 51 -0.597314 4 C pz + 55 0.583452 4 C pz 75 -0.301514 6 H s + 77 -0.301514 7 H s 16 -0.236929 1 Na d 0 + 66 -0.194025 5 C s 76 -0.137500 6 H s + + Vector 43 Occ=0.000000D+00 E= 6.428036D-01 Symmetry=b2 + MO Center= -3.9D-17, -5.0D-15, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.198680 4 C py 50 -1.047756 4 C py - 24 0.434806 2 O s 38 -0.434806 3 O s - 22 -0.252243 2 O py 36 -0.252243 3 O py - 68 0.247141 5 C py 76 0.215547 6 H s - 78 -0.215547 7 H s 57 -0.131828 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.641314D-01 Symmetry=b1 - MO Center= -3.4D-16, -5.4D-16, 7.7D-01, r^2= 3.3D+00 + 54 1.198757 4 C py 50 -1.047749 4 C py + 24 0.434841 2 O s 38 -0.434841 3 O s + 22 -0.252242 2 O py 36 -0.252242 3 O py + 68 0.247126 5 C py 76 0.215523 6 H s + 78 -0.215523 7 H s 57 -0.131821 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.641327D-01 Symmetry=b1 + MO Center= -5.0D-16, -5.2D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.648959 4 C px 49 -0.915825 4 C px - 67 -0.901198 5 C px 63 0.380633 5 C px - 17 0.372347 1 Na d 1 25 -0.205046 2 O px - 39 -0.205046 3 O px 7 -0.168535 1 Na px - 28 -0.050335 2 O d -2 42 0.050335 3 O d -2 - - Vector 45 Occ=0.000000D+00 E= 6.867916D-01 Symmetry=a1 - MO Center= 2.3D-16, -5.2D-15, 1.3D+00, r^2= 3.2D+00 + 53 1.648960 4 C px 49 -0.915828 4 C px + 67 -0.901196 5 C px 63 0.380630 5 C px + 17 0.372350 1 Na d 1 25 -0.205043 2 O px + 39 -0.205043 3 O px 7 -0.168540 1 Na px + 28 -0.050334 2 O d -2 42 0.050334 3 O d -2 + + Vector 45 Occ=0.000000D+00 E= 6.867898D-01 Symmetry=a1 + MO Center= 1.4D-15, -8.4D-15, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.296138 4 C s 66 0.996708 5 C s - 48 -0.955888 4 C s 62 -0.919837 5 C s - 75 -0.426198 6 H s 77 -0.426198 7 H s - 65 0.321302 5 C pz 10 -0.274164 1 Na s - 16 -0.264760 1 Na d 0 13 -0.253516 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.314534D-01 Symmetry=b2 - MO Center= 1.1D-17, 2.6D-15, 2.0D+00, r^2= 3.0D+00 + 52 1.296203 4 C s 66 0.996700 5 C s + 48 -0.955886 4 C s 62 -0.919840 5 C s + 75 -0.426201 6 H s 77 -0.426201 7 H s + 65 0.321287 5 C pz 10 -0.274170 1 Na s + 16 -0.264770 1 Na d 0 13 -0.253520 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.314528D-01 Symmetry=b2 + MO Center= -8.4D-16, 3.9D-14, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.599196 5 C py 54 -2.540997 4 C py - 76 1.981761 6 H s 78 -1.981761 7 H s - 64 -1.153389 5 C py 24 -1.126751 2 O s - 38 1.126751 3 O s 27 -0.401315 2 O pz - 41 0.401315 3 O pz 26 -0.337456 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.935448D-01 Symmetry=a1 - MO Center= 1.5D-16, 6.2D-15, 6.4D-01, r^2= 4.3D+00 + 68 3.599190 5 C py 54 -2.540988 4 C py + 76 1.981766 6 H s 78 -1.981766 7 H s + 64 -1.153389 5 C py 24 -1.126735 2 O s + 38 1.126735 3 O s 27 -0.401316 2 O pz + 41 0.401316 3 O pz 26 -0.337456 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.935491D-01 Symmetry=a1 + MO Center= 4.6D-17, 9.1D-14, 6.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.620050 4 C s 55 -2.033080 4 C pz - 48 -1.188464 4 C s 9 -1.145972 1 Na pz - 24 -1.095789 2 O s 38 -1.095789 3 O s - 6 -0.924829 1 Na s 16 -0.753409 1 Na d 0 - 66 0.720715 5 C s 76 -0.640732 6 H s - - Vector 48 Occ=0.000000D+00 E= 9.351186D-01 Symmetry=a1 - MO Center= -5.1D-18, -4.6D-13, 1.5D+00, r^2= 4.7D+00 + 52 3.620064 4 C s 55 -2.032971 4 C pz + 48 -1.188477 4 C s 9 -1.145985 1 Na pz + 24 -1.095738 2 O s 38 -1.095738 3 O s + 6 -0.924848 1 Na s 16 -0.753406 1 Na d 0 + 66 0.720764 5 C s 76 -0.640789 6 H s + + Vector 48 Occ=0.000000D+00 E= 9.351188D-01 Symmetry=a1 + MO Center= 2.4D-16, -5.0D-13, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.058257 4 C pz 69 1.366018 5 C pz - 62 -1.154475 5 C s 76 -1.136337 6 H s - 78 -1.136337 7 H s 9 0.955046 1 Na pz - 6 0.819927 1 Na s 24 0.680110 2 O s - 38 0.680110 3 O s 16 0.661733 1 Na d 0 - - Vector 49 Occ=0.000000D+00 E= 9.396952D-01 Symmetry=b2 - MO Center= 6.6D-16, 2.1D-13, 7.3D-01, r^2= 5.0D+00 + 55 3.058470 4 C pz 69 1.366055 5 C pz + 62 -1.154413 5 C s 76 -1.136286 6 H s + 78 -1.136286 7 H s 9 0.955170 1 Na pz + 6 0.820049 1 Na s 24 0.680132 2 O s + 38 0.680132 3 O s 16 0.661806 1 Na d 0 + + Vector 49 Occ=0.000000D+00 E= 9.396976D-01 Symmetry=b2 + MO Center= 4.3D-16, 2.0D-13, 7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.769007 4 C py 26 0.916147 2 O py - 40 0.916147 3 O py 24 0.804838 2 O s - 38 -0.804838 3 O s 68 -0.685667 5 C py - 75 -0.538937 6 H s 77 0.538937 7 H s - 27 0.497226 2 O pz 41 -0.497226 3 O pz - - Vector 50 Occ=0.000000D+00 E= 9.566202D-01 Symmetry=a1 - MO Center= 9.9D-18, 2.8D-13, 3.8D-02, r^2= 4.2D+00 + 54 1.769047 4 C py 26 0.916141 2 O py + 40 0.916141 3 O py 24 0.804826 2 O s + 38 -0.804826 3 O s 68 -0.685717 5 C py + 75 -0.538940 6 H s 77 0.538940 7 H s + 27 0.497224 2 O pz 41 -0.497224 3 O pz + + Vector 50 Occ=0.000000D+00 E= 9.566197D-01 Symmetry=a1 + MO Center= 1.3D-16, 2.3D-13, 3.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.426691 4 C s 66 -2.111640 5 C s - 26 -1.030333 2 O py 40 1.030333 3 O py - 55 0.826022 4 C pz 69 0.628342 5 C pz - 62 0.617506 5 C s 22 0.575651 2 O py - 36 -0.575651 3 O py 6 0.431432 1 Na s - - Vector 51 Occ=0.000000D+00 E= 9.834743D-01 Symmetry=a2 - MO Center= 5.7D-17, -4.5D-15, -1.4D-02, r^2= 2.7D+00 + 52 2.426742 4 C s 66 -2.111741 5 C s + 26 -1.030345 2 O py 40 1.030345 3 O py + 55 0.825893 4 C pz 69 0.628288 5 C pz + 62 0.617597 5 C s 22 0.575649 2 O py + 36 -0.575649 3 O py 6 0.431401 1 Na s + + Vector 51 Occ=0.000000D+00 E= 9.834737D-01 Symmetry=a2 + MO Center= 1.2D-15, -1.9D-14, -1.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.803326 2 O px 39 -0.803326 3 O px - 21 -0.676816 2 O px 35 0.676816 3 O px - 14 0.215093 1 Na d -2 70 -0.050742 5 C d -2 - 28 -0.031467 2 O d -2 42 -0.031467 3 O d -2 - - Vector 52 Occ=0.000000D+00 E= 1.082422D+00 Symmetry=b2 - MO Center= -6.4D-16, 1.3D-13, 9.0D-01, r^2= 3.7D+00 + 25 0.803323 2 O px 39 -0.803323 3 O px + 21 -0.676817 2 O px 35 0.676817 3 O px + 14 0.215097 1 Na d -2 70 -0.050742 5 C d -2 + 28 -0.031465 2 O d -2 42 -0.031465 3 O d -2 + + Vector 52 Occ=0.000000D+00 E= 1.082421D+00 Symmetry=b2 + MO Center= -9.0D-16, -6.3D-15, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.359045 4 C py 68 -1.731415 5 C py - 24 0.905332 2 O s 38 -0.905332 3 O s - 75 -0.612861 6 H s 77 0.612861 7 H s - 26 -0.470359 2 O py 40 -0.470359 3 O py - 22 0.406202 2 O py 36 0.406202 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.093114D+00 Symmetry=a1 - MO Center= -2.0D-17, -1.5D-13, 1.2D+00, r^2= 3.9D+00 + 54 2.359029 4 C py 68 -1.731409 5 C py + 24 0.905321 2 O s 38 -0.905321 3 O s + 75 -0.612856 6 H s 77 0.612856 7 H s + 26 -0.470356 2 O py 40 -0.470356 3 O py + 22 0.406205 2 O py 36 0.406205 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.093111D+00 Symmetry=a1 + MO Center= -2.2D-17, -2.8D-14, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.450669 5 C s 55 -4.904050 4 C pz - 52 -3.243531 4 C s 69 -1.956108 5 C pz - 62 -1.465824 5 C s 48 1.047599 4 C s - 9 -0.850855 1 Na pz 6 -0.781080 1 Na s - 26 -0.702960 2 O py 40 0.702960 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.109225D+00 Symmetry=b1 - MO Center= -2.3D-17, 5.2D-15, -2.3D-02, r^2= 3.1D+00 + 66 6.450628 5 C s 55 -4.903999 4 C pz + 52 -3.243436 4 C s 69 -1.956086 5 C pz + 62 -1.465831 5 C s 48 1.047582 4 C s + 9 -0.850875 1 Na pz 6 -0.781107 1 Na s + 26 -0.702974 2 O py 40 0.702974 3 O py + + Vector 54 Occ=0.000000D+00 E= 1.109223D+00 Symmetry=b1 + MO Center= 7.8D-17, 1.9D-14, -2.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.058830 2 O px 39 1.058830 3 O px - 53 -0.825340 4 C px 21 -0.662195 2 O px + 25 1.058824 2 O px 39 1.058824 3 O px + 53 -0.825320 4 C px 21 -0.662195 2 O px 35 -0.662195 3 O px 17 0.262084 1 Na d 1 - 7 -0.198690 1 Na px 67 0.146280 5 C px - 49 0.111632 4 C px 73 -0.065374 5 C d 1 - - Vector 55 Occ=0.000000D+00 E= 1.178656D+00 Symmetry=a1 - MO Center= 2.7D-17, -4.7D-15, 1.9D-01, r^2= 3.5D+00 + 7 -0.198693 1 Na px 67 0.146274 5 C px + 49 0.111630 4 C px 73 -0.065373 5 C d 1 + + Vector 55 Occ=0.000000D+00 E= 1.178655D+00 Symmetry=a1 + MO Center= 2.2D-17, -8.3D-15, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.842292 4 C s 27 -1.247733 2 O pz - 41 -1.247733 3 O pz 6 -0.887762 1 Na s - 9 -0.852241 1 Na pz 24 -0.700116 2 O s - 38 -0.700116 3 O s 23 0.603575 2 O pz - 37 0.603575 3 O pz 55 -0.532872 4 C pz - - Vector 56 Occ=0.000000D+00 E= 1.326156D+00 Symmetry=b2 - MO Center= -8.1D-17, -1.6D-15, -1.2D-01, r^2= 3.8D+00 + 52 1.842358 4 C s 27 -1.247737 2 O pz + 41 -1.247737 3 O pz 6 -0.887741 1 Na s + 9 -0.852206 1 Na pz 24 -0.700068 2 O s + 38 -0.700068 3 O s 23 0.603577 2 O pz + 37 0.603577 3 O pz 55 -0.532705 4 C pz + + Vector 56 Occ=0.000000D+00 E= 1.326155D+00 Symmetry=b2 + MO Center= -7.7D-17, 4.3D-15, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.414874 2 O pz 41 -1.414874 3 O pz - 54 1.155277 4 C py 8 -0.699010 1 Na py - 15 -0.669094 1 Na d -1 23 -0.650859 2 O pz - 37 0.650859 3 O pz 68 0.595250 5 C py - 24 0.433757 2 O s 38 -0.433757 3 O s - - Vector 57 Occ=0.000000D+00 E= 1.375276D+00 Symmetry=b1 - MO Center= 6.2D-17, 7.3D-14, 9.8D-01, r^2= 1.6D+00 + 27 1.414887 2 O pz 41 -1.414887 3 O pz + 54 1.155327 4 C py 8 -0.699033 1 Na py + 15 -0.669105 1 Na d -1 23 -0.650860 2 O pz + 37 0.650860 3 O pz 68 0.595212 5 C py + 24 0.433763 2 O s 38 -0.433763 3 O s + + Vector 57 Occ=0.000000D+00 E= 1.375275D+00 Symmetry=b1 + MO Center= 3.2D-17, 7.3D-14, 9.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.605950 4 C d 1 73 -0.536472 5 C d 1 - 53 0.292536 4 C px 28 0.226727 2 O d -2 - 42 -0.226727 3 O d -2 25 -0.127266 2 O px - 39 -0.127266 3 O px 17 0.118754 1 Na d 1 - 63 0.114617 5 C px 49 -0.100281 4 C px - - Vector 58 Occ=0.000000D+00 E= 1.441805D+00 Symmetry=a2 - MO Center= 2.1D-16, -1.3D-14, 4.2D-01, r^2= 1.6D+00 + 59 0.605950 4 C d 1 73 -0.536474 5 C d 1 + 53 0.292528 4 C px 28 0.226726 2 O d -2 + 42 -0.226726 3 O d -2 25 -0.127260 2 O px + 39 -0.127260 3 O px 17 0.118758 1 Na d 1 + 63 0.114619 5 C px 49 -0.100277 4 C px + + Vector 58 Occ=0.000000D+00 E= 1.441801D+00 Symmetry=a2 + MO Center= 1.4D-16, -1.3D-14, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.595048 4 C d -2 28 -0.285278 2 O d -2 - 42 -0.285278 3 O d -2 70 0.279678 5 C d -2 - 31 0.256638 2 O d 1 45 -0.256638 3 O d 1 - 25 0.140184 2 O px 39 -0.140184 3 O px - 14 0.084614 1 Na d -2 21 0.048917 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.652470D+00 Symmetry=a2 - MO Center= 8.9D-17, 6.4D-15, 1.9D+00, r^2= 1.0D+00 + 56 0.595051 4 C d -2 28 -0.285283 2 O d -2 + 42 -0.285283 3 O d -2 70 0.279673 5 C d -2 + 31 0.256634 2 O d 1 45 -0.256634 3 O d 1 + 25 0.140191 2 O px 39 -0.140191 3 O px + 14 0.084617 1 Na d -2 21 0.048909 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.652468D+00 Symmetry=a2 + MO Center= -3.0D-17, 6.1D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.953857 5 C d -2 28 0.140383 2 O d -2 - 42 0.140383 3 O d -2 56 -0.115217 4 C d -2 - 31 -0.102345 2 O d 1 45 0.102345 3 O d 1 - 21 -0.058000 2 O px 35 0.058000 3 O px - 25 0.039253 2 O px 39 -0.039253 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.728302D+00 Symmetry=a1 - MO Center= 1.3D-16, -1.9D-14, -1.3D-01, r^2= 2.9D+00 + 70 0.953858 5 C d -2 28 0.140383 2 O d -2 + 42 0.140383 3 O d -2 56 -0.115215 4 C d -2 + 31 -0.102342 2 O d 1 45 0.102342 3 O d 1 + 21 -0.057998 2 O px 35 0.057998 3 O px + 25 0.039251 2 O px 39 -0.039251 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.728301D+00 Symmetry=a1 + MO Center= 1.3D-16, 1.8D-15, -1.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.372247 2 O s 38 2.372247 3 O s - 55 1.612527 4 C pz 20 -1.072160 2 O s - 34 -1.072160 3 O s 26 0.877308 2 O py - 40 -0.877308 3 O py 9 -0.868201 1 Na pz - 6 -0.817318 1 Na s 52 -0.750285 4 C s - - Vector 61 Occ=0.000000D+00 E= 1.768885D+00 Symmetry=a1 - MO Center= -2.7D-17, 6.9D-14, 6.2D-01, r^2= 2.0D+00 + 24 2.372334 2 O s 38 2.372334 3 O s + 55 1.612373 4 C pz 20 -1.072221 2 O s + 34 -1.072221 3 O s 26 0.877337 2 O py + 40 -0.877337 3 O py 9 -0.868233 1 Na pz + 6 -0.817357 1 Na s 52 -0.750515 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.768884D+00 Symmetry=a1 + MO Center= 3.2D-17, 8.0D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.637966 4 C s 24 -1.128746 2 O s - 38 -1.128746 3 O s 66 -1.118672 5 C s - 55 0.726159 4 C pz 48 -0.586100 4 C s - 20 0.551251 2 O s 34 0.551251 3 O s - 27 -0.403910 2 O pz 41 -0.403910 3 O pz - - Vector 62 Occ=0.000000D+00 E= 1.833251D+00 Symmetry=b2 - MO Center= -3.9D-18, 2.1D-13, 1.5D-01, r^2= 2.0D+00 + 52 2.637805 4 C s 24 -1.128434 2 O s + 38 -1.128434 3 O s 66 -1.118755 5 C s + 55 0.726396 4 C pz 48 -0.586153 4 C s + 20 0.551125 2 O s 34 0.551125 3 O s + 27 -0.403952 2 O pz 41 -0.403952 3 O pz + + Vector 62 Occ=0.000000D+00 E= 1.833245D+00 Symmetry=b2 + MO Center= 2.7D-17, 2.2D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.558680 2 O d 0 44 -0.558680 3 O d 0 - 68 0.493482 5 C py 57 -0.477127 4 C d -1 - 24 0.345902 2 O s 38 -0.345902 3 O s - 22 0.275659 2 O py 36 0.275659 3 O py - 15 0.260970 1 Na d -1 8 0.226295 1 Na py - - Vector 63 Occ=0.000000D+00 E= 1.856825D+00 Symmetry=a2 - MO Center= 8.7D-16, 2.3D-11, -4.0D-02, r^2= 1.9D+00 + 30 0.558679 2 O d 0 44 -0.558679 3 O d 0 + 68 0.493647 5 C py 57 -0.477116 4 C d -1 + 24 0.345544 2 O s 38 -0.345544 3 O s + 22 0.275673 2 O py 36 0.275673 3 O py + 15 0.260943 1 Na d -1 8 0.226280 1 Na py + + Vector 63 Occ=0.000000D+00 E= 1.856824D+00 Symmetry=a2 + MO Center= 8.8D-16, 2.2D-11, -4.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.546862 2 O d 1 45 -0.546862 3 O d 1 - 28 0.453183 2 O d -2 42 0.453183 3 O d -2 - 14 0.112866 1 Na d -2 25 0.079485 2 O px - 39 -0.079485 3 O px 21 -0.052436 2 O px - 35 0.052436 3 O px - - Vector 64 Occ=0.000000D+00 E= 1.858654D+00 Symmetry=b1 - MO Center= -4.2D-17, -2.3D-11, 3.0D-01, r^2= 2.4D+00 + 31 0.546866 2 O d 1 45 -0.546866 3 O d 1 + 28 0.453179 2 O d -2 42 0.453179 3 O d -2 + 14 0.112870 1 Na d -2 25 0.079485 2 O px + 39 -0.079485 3 O px 21 -0.052435 2 O px + 35 0.052435 3 O px + + Vector 64 Occ=0.000000D+00 E= 1.858657D+00 Symmetry=b1 + MO Center= -2.3D-17, -2.2D-11, 3.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.594332 2 O d 1 45 0.594332 3 O d 1 - 73 0.439891 5 C d 1 28 0.238457 2 O d -2 - 42 -0.238457 3 O d -2 17 0.190062 1 Na d 1 - 67 0.144616 5 C px 59 0.143065 4 C d 1 - 53 -0.130786 4 C px 7 -0.125098 1 Na px - - Vector 65 Occ=0.000000D+00 E= 1.896940D+00 Symmetry=b2 - MO Center= -7.6D-16, 7.7D-14, 8.0D-02, r^2= 2.5D+00 + 31 0.594335 2 O d 1 45 0.594335 3 O d 1 + 73 0.439881 5 C d 1 28 0.238458 2 O d -2 + 42 -0.238458 3 O d -2 17 0.190067 1 Na d 1 + 67 0.144611 5 C px 59 0.143068 4 C d 1 + 53 -0.130778 4 C px 7 -0.125102 1 Na px + + Vector 65 Occ=0.000000D+00 E= 1.896931D+00 Symmetry=b2 + MO Center= -7.7D-16, 1.7D-14, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.367256 4 C py 24 3.180816 2 O s - 38 -3.180816 3 O s 68 -1.535676 5 C py - 20 -1.134916 2 O s 34 1.134916 3 O s - 26 0.744494 2 O py 40 0.744494 3 O py - 76 -0.526879 6 H s 78 0.526879 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.947278D+00 Symmetry=a1 - MO Center= 1.3D-16, -8.2D-14, 4.4D-01, r^2= 2.5D+00 + 54 3.367098 4 C py 24 3.180737 2 O s + 38 -3.180737 3 O s 68 -1.535554 5 C py + 20 -1.134900 2 O s 34 1.134900 3 O s + 26 0.744475 2 O py 40 0.744475 3 O py + 76 -0.526835 6 H s 78 0.526835 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.947273D+00 Symmetry=a1 + MO Center= 7.7D-17, -5.7D-14, 4.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.312723 4 C pz 52 -1.809034 4 C s - 66 -1.047955 5 C s 24 1.039823 2 O s - 38 1.039823 3 O s 9 0.774599 1 Na pz - 6 0.715888 1 Na s 26 0.519403 2 O py - 40 -0.519403 3 O py 60 0.495227 4 C d 2 - - Vector 67 Occ=0.000000D+00 E= 1.996172D+00 Symmetry=b2 - MO Center= 1.4D-17, 1.8D-14, 3.5D-01, r^2= 2.3D+00 + 55 2.312713 4 C pz 52 -1.809058 4 C s + 66 -1.047936 5 C s 24 1.039808 2 O s + 38 1.039808 3 O s 9 0.774611 1 Na pz + 6 0.715906 1 Na s 26 0.519403 2 O py + 40 -0.519403 3 O py 60 0.495228 4 C d 2 + + Vector 67 Occ=0.000000D+00 E= 1.996165D+00 Symmetry=b2 + MO Center= 1.7D-17, 1.9D-14, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.343280 4 C py 24 1.492797 2 O s - 38 -1.492797 3 O s 68 -0.934775 5 C py - 27 0.616761 2 O pz 41 -0.616761 3 O pz - 32 0.459863 2 O d 2 46 -0.459863 3 O d 2 - 71 0.426684 5 C d -1 57 -0.413284 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.039001D+00 Symmetry=a1 - MO Center= 7.3D-17, -2.2D-13, 1.2D+00, r^2= 2.4D+00 + 54 2.343434 4 C py 24 1.492918 2 O s + 38 -1.492918 3 O s 68 -0.934874 5 C py + 27 0.616781 2 O pz 41 -0.616781 3 O pz + 32 0.459867 2 O d 2 46 -0.459867 3 O d 2 + 71 0.426680 5 C d -1 57 -0.413282 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.038997D+00 Symmetry=a1 + MO Center= 7.4D-17, -2.2D-13, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.555135 5 C s 55 -0.837268 4 C pz - 74 -0.738964 5 C d 2 24 -0.537459 2 O s - 38 -0.537459 3 O s 69 -0.466127 5 C pz - 62 -0.450488 5 C s 75 -0.417900 6 H s - 77 -0.417900 7 H s 30 -0.321877 2 O d 0 - - Vector 69 Occ=0.000000D+00 E= 2.071572D+00 Symmetry=b1 - MO Center= 3.5D-17, -2.6D-14, 8.0D-01, r^2= 2.3D+00 + 66 1.555106 5 C s 55 -0.837261 4 C pz + 74 -0.738960 5 C d 2 24 -0.537464 2 O s + 38 -0.537464 3 O s 69 -0.466109 5 C pz + 62 -0.450481 5 C s 75 -0.417899 6 H s + 77 -0.417899 7 H s 30 -0.321879 2 O d 0 + + Vector 69 Occ=0.000000D+00 E= 2.071566D+00 Symmetry=b1 + MO Center= 1.3D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.673165 5 C d 1 53 -0.591420 4 C px - 31 -0.419313 2 O d 1 45 -0.419313 3 O d 1 - 28 0.393126 2 O d -2 42 -0.393126 3 O d -2 - 25 0.314192 2 O px 39 0.314192 3 O px - 67 0.271671 5 C px 49 -0.238313 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.113322D+00 Symmetry=b2 - MO Center= -4.3D-17, 2.3D-14, 1.4D+00, r^2= 2.4D+00 + 73 0.673166 5 C d 1 53 -0.591421 4 C px + 31 -0.419309 2 O d 1 45 -0.419309 3 O d 1 + 28 0.393131 2 O d -2 42 -0.393131 3 O d -2 + 25 0.314189 2 O px 39 0.314189 3 O px + 67 0.271672 5 C px 49 -0.238304 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.113318D+00 Symmetry=b2 + MO Center= -1.7D-17, 2.5D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.119478 4 C py 24 1.576149 2 O s - 38 -1.576149 3 O s 68 -1.355008 5 C py - 71 -0.759876 5 C d -1 75 -0.642651 6 H s - 77 0.642651 7 H s 20 -0.502224 2 O s - 34 0.502224 3 O s 27 0.476912 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.190428D+00 Symmetry=a1 - MO Center= 5.2D-17, -5.6D-14, 1.3D+00, r^2= 2.0D+00 + 54 2.119465 4 C py 24 1.576140 2 O s + 38 -1.576140 3 O s 68 -1.355002 5 C py + 71 -0.759870 5 C d -1 75 -0.642650 6 H s + 77 0.642650 7 H s 20 -0.502227 2 O s + 34 0.502227 3 O s 27 0.476905 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.190422D+00 Symmetry=a1 + MO Center= 6.3D-17, -5.8D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.255104 4 C pz 69 0.753346 5 C pz - 66 -0.700536 5 C s 74 -0.590370 5 C d 2 - 72 -0.579754 5 C d 0 24 0.550687 2 O s - 38 0.550687 3 O s 60 0.504427 4 C d 2 - 48 0.353463 4 C s 51 0.338729 4 C pz - - Vector 72 Occ=0.000000D+00 E= 2.455574D+00 Symmetry=a1 - MO Center= 3.1D-16, -2.7D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.255078 4 C pz 69 0.753333 5 C pz + 66 -0.700488 5 C s 74 -0.590379 5 C d 2 + 72 -0.579742 5 C d 0 24 0.550686 2 O s + 38 0.550686 3 O s 60 0.504431 4 C d 2 + 48 0.353491 4 C s 51 0.338708 4 C pz + + Vector 72 Occ=0.000000D+00 E= 2.455567D+00 Symmetry=a1 + MO Center= 3.3D-16, -3.1D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.042558 5 C s 52 -2.515253 4 C s - 55 -2.235200 4 C pz 69 -1.460861 5 C pz - 72 0.850874 5 C d 0 60 0.629097 4 C d 2 - 58 -0.524923 4 C d 0 48 0.443308 4 C s - 51 -0.385643 4 C pz 65 -0.354987 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.495173D+00 Symmetry=b1 - MO Center= -2.1D-16, -3.5D-14, 4.8D-01, r^2= 1.7D+00 + 66 3.042588 5 C s 52 -2.515251 4 C s + 55 -2.235230 4 C pz 69 -1.460876 5 C pz + 72 0.850879 5 C d 0 60 0.629079 4 C d 2 + 58 -0.524916 4 C d 0 48 0.443320 4 C s + 51 -0.385652 4 C pz 65 -0.354986 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.495161D+00 Symmetry=b1 + MO Center= -2.4D-16, -3.6D-14, 4.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.891290 4 C d 1 28 -0.595998 2 O d -2 - 42 0.595998 3 O d -2 73 0.422818 5 C d 1 - 25 -0.293201 2 O px 39 -0.293201 3 O px - 53 0.228006 4 C px 49 0.192739 4 C px - 17 -0.069374 1 Na d 1 7 0.060031 1 Na px - - Vector 74 Occ=0.000000D+00 E= 2.666400D+00 Symmetry=a2 - MO Center= 1.4D-17, -2.2D-15, 3.2D-01, r^2= 1.6D+00 + 59 0.891286 4 C d 1 28 -0.595989 2 O d -2 + 42 0.595989 3 O d -2 73 0.422826 5 C d 1 + 25 -0.293193 2 O px 39 -0.293193 3 O px + 53 0.227994 4 C px 49 0.192727 4 C px + 17 -0.069373 1 Na d 1 7 0.060032 1 Na px + + Vector 74 Occ=0.000000D+00 E= 2.666386D+00 Symmetry=a2 + MO Center= -2.3D-17, -1.5D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.037343 4 C d -2 28 0.548156 2 O d -2 - 42 0.548156 3 O d -2 31 -0.422140 2 O d 1 - 45 0.422140 3 O d 1 25 0.252146 2 O px - 39 -0.252146 3 O px 70 -0.107035 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.809990D+00 Symmetry=b2 - MO Center= -3.5D-17, 6.0D-14, 5.4D-01, r^2= 2.1D+00 + 56 1.037331 4 C d -2 28 0.548153 2 O d -2 + 42 0.548153 3 O d -2 31 -0.422135 2 O d 1 + 45 0.422135 3 O d 1 25 0.252143 2 O px + 39 -0.252143 3 O px 70 -0.107036 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.809970D+00 Symmetry=b2 + MO Center= -5.0D-17, 1.1D-13, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.292687 2 O s 38 -2.292687 3 O s - 54 2.121726 4 C py 27 0.913630 2 O pz - 41 -0.913630 3 O pz 50 0.861116 4 C py - 20 -0.837500 2 O s 34 0.837500 3 O s - 26 0.816909 2 O py 40 0.816909 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.940181D+00 Symmetry=a1 - MO Center= -1.8D-17, -5.3D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.292638 2 O s 38 -2.292638 3 O s + 54 2.121709 4 C py 27 0.913617 2 O pz + 41 -0.913617 3 O pz 50 0.861094 4 C py + 20 -0.837486 2 O s 34 0.837486 3 O s + 26 0.816894 2 O py 40 0.816894 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.940170D+00 Symmetry=a1 + MO Center= -8.6D-18, -4.3D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.602677 4 C s 24 2.495481 2 O s - 38 2.495481 3 O s 55 1.719526 4 C pz - 26 1.440137 2 O py 40 -1.440137 3 O py - 48 -1.375264 4 C s 32 -0.720413 2 O d 2 - 46 -0.720413 3 O d 2 20 -0.715468 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.002194D+00 Symmetry=b2 - MO Center= 5.9D-17, 3.8D-13, 4.8D-01, r^2= 2.1D+00 + 52 -2.602661 4 C s 24 2.495419 2 O s + 38 2.495419 3 O s 55 1.719500 4 C pz + 26 1.440112 2 O py 40 -1.440112 3 O py + 48 -1.375167 4 C s 32 -0.720404 2 O d 2 + 46 -0.720404 3 O d 2 20 -0.715469 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.002187D+00 Symmetry=b2 + MO Center= 7.1D-17, 2.5D-13, 4.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.882842 2 O s 38 -1.882842 3 O s - 54 1.513251 4 C py 57 -1.161314 4 C d -1 - 50 1.129476 4 C py 26 0.915679 2 O py - 40 0.915679 3 O py 32 -0.614655 2 O d 2 - 46 0.614655 3 O d 2 68 -0.573953 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.115244D+00 Symmetry=a1 - MO Center= -3.3D-17, 4.8D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.882860 2 O s 38 -1.882860 3 O s + 54 1.513308 4 C py 57 -1.161307 4 C d -1 + 50 1.129452 4 C py 26 0.915681 2 O py + 40 0.915681 3 O py 32 -0.614649 2 O d 2 + 46 0.614649 3 O d 2 68 -0.573981 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.115225D+00 Symmetry=a1 + MO Center= -3.1D-17, 3.5D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.076000 4 C s 58 -0.998594 4 C d 0 - 60 -0.916677 4 C d 2 24 -0.779556 2 O s - 38 -0.779556 3 O s 29 -0.743733 2 O d -1 - 43 0.743733 3 O d -1 27 -0.625380 2 O pz - 41 -0.625380 3 O pz 48 0.601680 4 C s - - + 52 1.076084 4 C s 58 -0.998567 4 C d 0 + 60 -0.916683 4 C d 2 24 -0.779641 2 O s + 38 -0.779641 3 O s 29 -0.743739 2 O d -1 + 43 0.743739 3 O d -1 27 -0.625380 2 O pz + 41 -0.625380 3 O pz 48 0.601687 4 C s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844501D+01 Symmetry=a1 - MO Center= -1.5D-23, 4.7D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.5D-23, -2.5D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909208D+01 Symmetry=b2 - MO Center= 3.4D-17, 1.2D-10, -3.4D-03, r^2= 1.3D+00 + MO Center= -1.0D-17, -1.1D-10, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909201D+01 Symmetry=a1 - MO Center= 5.1D-29, -1.2D-10, -3.4D-03, r^2= 1.3D+00 + MO Center= -8.7D-21, 1.1D-10, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - - Vector 4 Occ=1.000000D+00 E=-1.027672D+01 Symmetry=a1 - MO Center= 5.5D-20, -3.0D-17, 6.0D-01, r^2= 2.8D-02 + + Vector 4 Occ=1.000000D+00 E=-1.027673D+01 Symmetry=a1 + MO Center= 3.5D-20, -2.2D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995123 4 C s 48 0.036707 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018177D+01 Symmetry=a1 - MO Center= 1.8D-21, 1.7D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 6.2D-21, 2.4D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995207 5 C s 62 0.033879 5 C s - - Vector 6 Occ=1.000000D+00 E=-2.182396D+00 Symmetry=a1 - MO Center= -7.5D-18, 2.8D-19, -2.0D+00, r^2= 2.1D-01 + + Vector 6 Occ=1.000000D+00 E=-2.182395D+00 Symmetry=a1 + MO Center= -1.5D-18, 1.6D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026783 1 Na s 1 -0.246127 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.115115D+00 Symmetry=b1 - MO Center= 6.4D-15, 2.3D-17, -2.0D+00, r^2= 2.4D-01 + + Vector 7 Occ=1.000000D+00 E=-1.115114D+00 Symmetry=b1 + MO Center= 3.2D-15, 3.1D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996055 1 Na px - - Vector 8 Occ=1.000000D+00 E=-1.115061D+00 Symmetry=a1 - MO Center= -6.4D-15, 4.0D-16, -2.0D+00, r^2= 3.3D-01 + + Vector 8 Occ=1.000000D+00 E=-1.115060D+00 Symmetry=a1 + MO Center= -3.1D-15, 2.3D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.984662 1 Na pz 24 0.039250 2 O s - 38 0.039250 3 O s 20 0.034219 2 O s - 34 0.034219 3 O s 48 0.027715 4 C s - + 5 0.984661 1 Na pz 24 0.039250 2 O s + 38 0.039250 3 O s 20 0.034220 2 O s + 34 0.034220 3 O s 48 0.027715 4 C s + Vector 9 Occ=1.000000D+00 E=-1.114199D+00 Symmetry=b2 - MO Center= -5.2D-17, -2.2D-16, -2.0D+00, r^2= 2.4D-01 + MO Center= -1.7D-19, 7.2D-18, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995089 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.020355D+00 Symmetry=a1 - MO Center= -2.3D-17, -1.7D-16, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.020351D+00 Symmetry=a1 + MO Center= -3.3D-18, 1.2D-14, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.278853 2 O s 34 0.278853 3 O s - 24 0.272823 2 O s 38 0.272823 3 O s - 48 0.259067 4 C s 5 -0.147583 1 Na pz - 47 -0.134469 4 C s 19 -0.129299 2 O s + 24 0.272825 2 O s 38 0.272825 3 O s + 48 0.259065 4 C s 5 -0.147585 1 Na pz + 47 -0.134468 4 C s 19 -0.129299 2 O s 33 -0.129299 3 O s 22 0.099513 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.284379D-01 Symmetry=b2 - MO Center= -1.1D-16, 4.1D-16, 1.5D-01, r^2= 1.4D+00 + + Vector 11 Occ=1.000000D+00 E=-9.284357D-01 Symmetry=b2 + MO Center= -5.6D-16, -1.2D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.335557 2 O s 38 -0.335557 3 O s - 20 0.329933 2 O s 34 -0.329933 3 O s - 50 -0.258722 4 C py 19 -0.151433 2 O s - 33 0.151433 3 O s 22 0.076658 2 O py - 36 0.076658 3 O py 23 0.051647 2 O pz - - Vector 12 Occ=1.000000D+00 E=-6.826402D-01 Symmetry=a1 - MO Center= 1.2D-17, -1.0D-15, 1.7D+00, r^2= 1.4D+00 + 24 0.335560 2 O s 38 -0.335560 3 O s + 20 0.329934 2 O s 34 -0.329934 3 O s + 50 -0.258717 4 C py 19 -0.151433 2 O s + 33 0.151433 3 O s 22 0.076657 2 O py + 36 0.076657 3 O py 23 0.051646 2 O pz + + Vector 12 Occ=1.000000D+00 E=-6.826417D-01 Symmetry=a1 + MO Center= -4.7D-17, 2.4D-15, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.356323 5 C s 66 0.309718 5 C s - 51 0.228479 4 C pz 61 -0.182360 5 C s - 48 0.140837 4 C s 75 0.126509 6 H s - 77 0.126509 7 H s 24 -0.119103 2 O s - 38 -0.119103 3 O s 52 0.105941 4 C s - - Vector 13 Occ=1.000000D+00 E=-5.030274D-01 Symmetry=a1 - MO Center= -4.9D-17, 2.9D-15, 1.2D+00, r^2= 2.8D+00 + 51 0.228478 4 C pz 61 -0.182360 5 C s + 48 0.140839 4 C s 75 0.126508 6 H s + 77 0.126508 7 H s 24 -0.119105 2 O s + 38 -0.119105 3 O s 52 0.105943 4 C s + + Vector 13 Occ=1.000000D+00 E=-5.030293D-01 Symmetry=a1 + MO Center= -1.3D-16, -6.9D-16, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 -0.291526 5 C pz 48 0.270859 4 C s - 52 0.228992 4 C s 24 -0.225187 2 O s + 65 -0.291527 5 C pz 48 0.270861 4 C s + 52 0.228995 4 C s 24 -0.225187 2 O s 38 -0.225187 3 O s 20 -0.144424 2 O s - 22 0.144066 2 O py 34 -0.144424 3 O s - 36 -0.144066 3 O py 75 -0.142873 6 H s - - Vector 14 Occ=1.000000D+00 E=-4.379470D-01 Symmetry=b2 - MO Center= -1.1D-15, 8.2D-16, 1.3D+00, r^2= 2.8D+00 + 22 0.144065 2 O py 34 -0.144424 3 O s + 36 -0.144065 3 O py 75 -0.142873 6 H s + + Vector 14 Occ=1.000000D+00 E=-4.379474D-01 Symmetry=b2 + MO Center= -3.8D-16, 2.4D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.351499 5 C py 50 0.228790 4 C py - 75 -0.181918 6 H s 77 0.181918 7 H s - 23 -0.174539 2 O pz 24 0.173958 2 O s - 37 0.174539 3 O pz 38 -0.173958 3 O s - 68 0.148762 5 C py 22 -0.132769 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.307692D-01 Symmetry=a1 - MO Center= 3.2D-16, 1.7D-14, 5.8D-01, r^2= 2.4D+00 + 64 0.351502 5 C py 50 0.228790 4 C py + 75 -0.181919 6 H s 77 0.181919 7 H s + 23 -0.174537 2 O pz 24 0.173955 2 O s + 37 0.174537 3 O pz 38 -0.173955 3 O s + 68 0.148763 5 C py 22 -0.132768 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.307688D-01 Symmetry=a1 + MO Center= 4.1D-16, -2.4D-14, 5.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.349216 4 C pz 22 -0.298198 2 O py - 36 0.298198 3 O py 65 -0.236562 5 C pz - 24 0.199283 2 O s 38 0.199283 3 O s - 26 -0.174721 2 O py 40 0.174721 3 O py - 69 -0.127837 5 C pz 20 0.108196 2 O s - - Vector 16 Occ=1.000000D+00 E=-3.914249D-01 Symmetry=b1 - MO Center= -4.7D-16, 3.6D-15, 3.1D-01, r^2= 1.6D+00 + 51 0.349219 4 C pz 22 -0.298197 2 O py + 36 0.298197 3 O py 65 -0.236565 5 C pz + 24 0.199281 2 O s 38 0.199281 3 O s + 26 -0.174720 2 O py 40 0.174720 3 O py + 69 -0.127837 5 C pz 20 0.108195 2 O s + + Vector 16 Occ=1.000000D+00 E=-3.914225D-01 Symmetry=b1 + MO Center= -5.5D-16, 5.6D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.382691 4 C px 21 0.310333 2 O px - 35 0.310333 3 O px 53 0.207157 4 C px + 49 0.382690 4 C px 21 0.310332 2 O px + 35 0.310332 3 O px 53 0.207159 4 C px 25 0.194554 2 O px 39 0.194554 3 O px - 63 0.089530 5 C px 67 0.050104 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.841841D-01 Symmetry=b2 - MO Center= 5.1D-16, -1.5D-14, 9.3D-01, r^2= 3.2D+00 + 63 0.089532 5 C px 67 0.050105 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.841838D-01 Symmetry=b2 + MO Center= -9.6D-32, -1.8D-15, 9.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.287799 4 C py 64 -0.277527 5 C py - 22 -0.247903 2 O py 36 -0.247903 3 O py + 50 0.287800 4 C py 64 -0.277525 5 C py + 22 -0.247905 2 O py 36 -0.247905 3 O py 23 -0.183362 2 O pz 37 0.183362 3 O pz - 75 0.170333 6 H s 76 0.170865 6 H s - 77 -0.170333 7 H s 78 -0.170865 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.595344D-01 Symmetry=a1 - MO Center= -2.2D-16, 1.2D-14, 2.1D-01, r^2= 2.3D+00 + 75 0.170331 6 H s 76 0.170864 6 H s + 77 -0.170331 7 H s 78 -0.170864 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.595351D-01 Symmetry=a1 + MO Center= -2.3D-16, 2.3D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403034 2 O pz 37 0.403034 3 O pz - 27 0.281317 2 O pz 41 0.281317 3 O pz - 65 0.235832 5 C pz 66 -0.221229 5 C s - 6 -0.187397 1 Na s 51 -0.146003 4 C pz - 9 -0.102976 1 Na pz 69 0.101863 5 C pz - - Vector 19 Occ=1.000000D+00 E=-2.467439D-01 Symmetry=a2 - MO Center= 5.0D-16, -3.8D-15, 8.6D-03, r^2= 1.9D+00 + 23 0.403036 2 O pz 37 0.403036 3 O pz + 27 0.281319 2 O pz 41 0.281319 3 O pz + 65 0.235827 5 C pz 66 -0.221226 5 C s + 6 -0.187397 1 Na s 51 -0.146000 4 C pz + 9 -0.102974 1 Na pz 69 0.101860 5 C pz + + Vector 19 Occ=1.000000D+00 E=-2.467438D-01 Symmetry=a2 + MO Center= 9.6D-15, -4.4D-15, 8.6D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451751 2 O px 35 -0.451751 3 O px 25 0.361773 2 O px 39 -0.361773 3 O px 56 -0.042329 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.393258D-01 Symmetry=b2 - MO Center= -3.6D-17, -1.7D-14, 9.4D-02, r^2= 2.1D+00 + + Vector 20 Occ=1.000000D+00 E=-2.393270D-01 Symmetry=b2 + MO Center= -8.3D-15, -2.3D-14, 9.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335572 2 O pz 37 0.335572 3 O pz - 22 0.320411 2 O py 36 0.320411 3 O py - 26 0.259214 2 O py 40 0.259214 3 O py + 22 0.320409 2 O py 36 0.320409 3 O py + 26 0.259213 2 O py 40 0.259213 3 O py 27 -0.228451 2 O pz 41 0.228451 3 O pz - 54 0.148832 4 C py 8 -0.072908 1 Na py - - Vector 21 Occ=0.000000D+00 E=-8.962099D-02 Symmetry=b1 - MO Center= 1.4D-16, 1.1D-17, 1.6D+00, r^2= 2.1D+00 + 54 0.148830 4 C py 8 -0.072909 1 Na py + + Vector 21 Occ=0.000000D+00 E=-8.962293D-02 Symmetry=b1 + MO Center= 2.3D-16, -1.9D-15, 1.6D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.491275 5 C px 63 0.452147 5 C px - 21 -0.215070 2 O px 35 -0.215070 3 O px - 25 -0.184421 2 O px 39 -0.184421 3 O px - 49 0.160398 4 C px 53 0.098223 4 C px - 7 -0.079820 1 Na px 59 -0.034759 4 C d 1 - - Vector 22 Occ=0.000000D+00 E=-3.802328D-03 Symmetry=a1 - MO Center= -7.6D-15, 1.6D-14, -2.3D+00, r^2= 9.0D+00 + 67 0.491270 5 C px 63 0.452146 5 C px + 21 -0.215073 2 O px 35 -0.215073 3 O px + 25 -0.184423 2 O px 39 -0.184423 3 O px + 49 0.160402 4 C px 53 0.098225 4 C px + 7 -0.079821 1 Na px 59 -0.034759 4 C d 1 + + Vector 22 Occ=0.000000D+00 E=-3.802297D-03 Symmetry=a1 + MO Center= 1.5D-16, -8.5D-18, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141270 1 Na s 2 -0.199362 1 Na s - 66 -0.178272 5 C s 24 -0.129342 2 O s - 38 -0.129342 3 O s 9 -0.112381 1 Na pz - 6 -0.093884 1 Na s 23 0.070064 2 O pz - 37 0.070064 3 O pz 20 -0.058260 2 O s - + 10 1.141275 1 Na s 2 -0.199362 1 Na s + 66 -0.178273 5 C s 24 -0.129345 2 O s + 38 -0.129345 3 O s 9 -0.112382 1 Na pz + 6 -0.093890 1 Na s 23 0.070064 2 O pz + 37 0.070064 3 O pz 20 -0.058261 2 O s + Vector 23 Occ=0.000000D+00 E= 2.891365D-02 Symmetry=b1 - MO Center= 2.7D-16, 3.2D-16, -2.0D+00, r^2= 1.4D+01 + MO Center= 1.2D-15, 8.2D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.031681 1 Na px 49 -0.128320 4 C px - 53 -0.124980 4 C px 3 -0.057540 1 Na px - 67 0.057581 5 C px 7 -0.039170 1 Na px - 63 0.025621 5 C px - - Vector 24 Occ=0.000000D+00 E= 2.923091D-02 Symmetry=b2 - MO Center= -1.1D-16, -2.0D-14, -2.1D+00, r^2= 1.5D+01 + 11 1.031681 1 Na px 49 -0.128324 4 C px + 53 -0.124984 4 C px 3 -0.057540 1 Na px + 67 0.057585 5 C px 7 -0.039171 1 Na px + 63 0.025623 5 C px + + Vector 24 Occ=0.000000D+00 E= 2.923093D-02 Symmetry=b2 + MO Center= -2.2D-16, 8.5D-15, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086494 1 Na py 24 0.112970 2 O s - 38 -0.112970 3 O s 8 -0.090097 1 Na py - 50 0.053054 4 C py 26 -0.050455 2 O py - 40 -0.050455 3 O py 4 -0.049067 1 Na py - 20 0.047948 2 O s 22 -0.047728 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.596006D-02 Symmetry=a1 - MO Center= 6.4D-15, 5.1D-15, -1.7D+00, r^2= 1.6D+01 + 12 1.086496 1 Na py 24 0.112972 2 O s + 38 -0.112972 3 O s 8 -0.090099 1 Na py + 50 0.053055 4 C py 26 -0.050455 2 O py + 40 -0.050455 3 O py 4 -0.049066 1 Na py + 20 0.047949 2 O s 22 -0.047728 2 O py + + Vector 25 Occ=0.000000D+00 E= 3.595975D-02 Symmetry=a1 + MO Center= 1.6D-15, -9.9D-15, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.229184 1 Na pz 10 0.467939 1 Na s - 6 -0.358766 1 Na s 66 -0.245123 5 C s - 9 -0.231868 1 Na pz 24 -0.181212 2 O s - 38 -0.181212 3 O s 55 -0.110526 4 C pz - 52 -0.094134 4 C s 69 -0.084021 5 C pz - - Vector 26 Occ=0.000000D+00 E= 1.059035D-01 Symmetry=b1 - MO Center= 2.3D-16, 1.1D-15, 7.6D-01, r^2= 2.7D+00 + 13 1.229184 1 Na pz 10 0.467938 1 Na s + 6 -0.358769 1 Na s 66 -0.245121 5 C s + 9 -0.231870 1 Na pz 24 -0.181213 2 O s + 38 -0.181213 3 O s 55 -0.110533 4 C pz + 52 -0.094128 4 C s 69 -0.084023 5 C pz + + Vector 26 Occ=0.000000D+00 E= 1.058991D-01 Symmetry=b1 + MO Center= 1.4D-15, 5.0D-16, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.624073 4 C px 49 0.560018 4 C px - 67 -0.483982 5 C px 25 -0.329580 2 O px - 39 -0.329580 3 O px 21 -0.276909 2 O px - 35 -0.276909 3 O px 63 -0.268027 5 C px - 11 0.214259 1 Na px 7 -0.138747 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.325575D-01 Symmetry=a1 - MO Center= -7.3D-16, -3.2D-15, -3.0D+00, r^2= 9.5D+00 + 53 0.624065 4 C px 49 0.560015 4 C px + 67 -0.483983 5 C px 25 -0.329575 2 O px + 39 -0.329575 3 O px 21 -0.276908 2 O px + 35 -0.276908 3 O px 63 -0.268031 5 C px + 11 0.214257 1 Na px 7 -0.138733 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.325579D-01 Symmetry=a1 + MO Center= -4.2D-17, 5.0D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.982164 1 Na s 10 -1.710565 1 Na s - 9 -0.426971 1 Na pz 13 0.366324 1 Na pz - 66 0.111575 5 C s 5 0.076196 1 Na pz - 23 0.074261 2 O pz 37 0.074261 3 O pz + 6 1.982158 1 Na s 10 -1.710559 1 Na s + 9 -0.426983 1 Na pz 13 0.366330 1 Na pz + 66 0.111579 5 C s 5 0.076198 1 Na pz + 23 0.074262 2 O pz 37 0.074262 3 O pz 27 0.073879 2 O pz 41 0.073879 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.616074D-01 Symmetry=a1 - MO Center= -3.4D-16, -1.2D-13, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.616072D-01 Symmetry=a1 + MO Center= -6.0D-17, -6.1D-16, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.736371 5 C s 76 -1.432406 6 H s - 78 -1.432406 7 H s 69 0.813074 5 C pz - 10 0.317020 1 Na s 65 0.260304 5 C pz - 13 0.212105 1 Na pz 62 0.174733 5 C s - 6 -0.149931 1 Na s 9 0.145901 1 Na pz - - Vector 29 Occ=0.000000D+00 E= 1.708519D-01 Symmetry=b2 - MO Center= -1.5D-16, 1.0D-13, 5.5D-01, r^2= 1.0D+01 + 66 1.736376 5 C s 76 -1.432408 6 H s + 78 -1.432408 7 H s 69 0.813072 5 C pz + 10 0.317016 1 Na s 65 0.260303 5 C pz + 13 0.212105 1 Na pz 62 0.174734 5 C s + 6 -0.149924 1 Na s 9 0.145904 1 Na pz + + Vector 29 Occ=0.000000D+00 E= 1.708513D-01 Symmetry=b2 + MO Center= 5.7D-16, 1.2D-15, 5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.186684 6 H s 78 -1.186684 7 H s - 68 1.089627 5 C py 8 0.946179 1 Na py - 12 -0.542474 1 Na py 64 0.309206 5 C py - 4 -0.148617 1 Na py 54 -0.140167 4 C py - 50 0.106550 4 C py 24 0.079336 2 O s - - Vector 30 Occ=0.000000D+00 E= 1.778281D-01 Symmetry=b1 - MO Center= 1.8D-15, 1.1D-15, -2.0D+00, r^2= 7.8D+00 + 76 1.186708 6 H s 78 -1.186708 7 H s + 68 1.089646 5 C py 8 0.946149 1 Na py + 12 -0.542456 1 Na py 64 0.309213 5 C py + 4 -0.148612 1 Na py 54 -0.140160 4 C py + 50 0.106556 4 C py 24 0.079343 2 O s + + Vector 30 Occ=0.000000D+00 E= 1.778282D-01 Symmetry=b1 + MO Center= -4.8D-15, 8.8D-17, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.381336 1 Na px 11 -0.862149 1 Na px - 3 -0.222578 1 Na px 25 -0.094881 2 O px - 39 -0.094881 3 O px 21 -0.090952 2 O px - 35 -0.090952 3 O px 53 0.055678 4 C px - 63 0.041329 5 C px 49 0.026631 4 C px - - Vector 31 Occ=0.000000D+00 E= 2.016477D-01 Symmetry=b2 - MO Center= 5.8D-30, 2.2D-14, -1.1D-01, r^2= 1.1D+01 + 7 1.381338 1 Na px 11 -0.862150 1 Na px + 3 -0.222578 1 Na px 25 -0.094878 2 O px + 39 -0.094878 3 O px 21 -0.090949 2 O px + 35 -0.090949 3 O px 53 0.055667 4 C px + 63 0.041332 5 C px 49 0.026624 4 C px + + Vector 31 Occ=0.000000D+00 E= 2.016479D-01 Symmetry=b2 + MO Center= 9.2D-17, 1.7D-15, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -1.136109 6 H s 78 1.136109 7 H s - 8 1.089491 1 Na py 68 -1.015679 5 C py - 12 -0.655197 1 Na py 64 -0.300074 5 C py - 54 0.182486 4 C py 4 -0.164357 1 Na py - 24 0.156615 2 O s 38 -0.156615 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.365615D-01 Symmetry=a1 - MO Center= -5.6D-16, -7.6D-15, -1.2D+00, r^2= 8.0D+00 + 76 -1.136069 6 H s 78 1.136069 7 H s + 8 1.089521 1 Na py 68 -1.015639 5 C py + 12 -0.655211 1 Na py 64 -0.300065 5 C py + 54 0.182472 4 C py 4 -0.164361 1 Na py + 24 0.156614 2 O s 38 -0.156614 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.365620D-01 Symmetry=a1 + MO Center= 3.8D-16, -2.5D-15, -1.2D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.525015 1 Na pz 66 -1.143916 5 C s - 52 1.028406 4 C s 6 0.929200 1 Na s - 13 -0.770616 1 Na pz 55 0.725584 4 C pz - 69 0.673667 5 C pz 10 -0.540311 1 Na s - 24 -0.320347 2 O s 38 -0.320347 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.869157D-01 Symmetry=a1 - MO Center= 4.7D-17, 3.6D-16, 1.2D+00, r^2= 4.6D+00 + 9 1.525007 1 Na pz 66 -1.143961 5 C s + 52 1.028495 4 C s 6 0.929221 1 Na s + 13 -0.770614 1 Na pz 55 0.725613 4 C pz + 69 0.673715 5 C pz 10 -0.540328 1 Na s + 24 -0.320368 2 O s 38 -0.320368 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.869135D-01 Symmetry=a1 + MO Center= 1.6D-16, 9.4D-16, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.094877 4 C s 69 1.977730 5 C pz - 66 -1.700346 5 C s 55 1.184627 4 C pz - 9 -0.529187 1 Na pz 27 -0.353965 2 O pz - 41 -0.353965 3 O pz 24 -0.304698 2 O s - 38 -0.304698 3 O s 6 -0.292979 1 Na s - - Vector 34 Occ=0.000000D+00 E= 3.722601D-01 Symmetry=a1 - MO Center= -2.1D-16, -7.9D-14, -3.5D-02, r^2= 3.8D+00 + 52 3.094846 4 C s 69 1.977670 5 C pz + 66 -1.700258 5 C s 55 1.184541 4 C pz + 9 -0.529243 1 Na pz 27 -0.353963 2 O pz + 41 -0.353963 3 O pz 24 -0.304703 2 O s + 38 -0.304703 3 O s 6 -0.293016 1 Na s + + Vector 34 Occ=0.000000D+00 E= 3.722536D-01 Symmetry=a1 + MO Center= 8.1D-17, 6.2D-17, -3.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.971282 4 C pz 52 -1.351054 4 C s - 66 -1.078721 5 C s 69 1.036875 5 C pz - 24 1.025415 2 O s 38 1.025415 3 O s - 26 0.758726 2 O py 40 -0.758726 3 O py - 51 0.418039 4 C pz 10 0.296527 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.839163D-01 Symmetry=b2 - MO Center= -1.2D-16, 9.0D-14, 6.0D-01, r^2= 4.8D+00 + 55 1.971315 4 C pz 52 -1.350838 4 C s + 66 -1.078800 5 C s 69 1.036984 5 C pz + 24 1.025359 2 O s 38 1.025359 3 O s + 26 0.758712 2 O py 40 -0.758712 3 O py + 51 0.418078 4 C pz 10 0.296523 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.839139D-01 Symmetry=b2 + MO Center= -1.6D-16, -3.9D-15, 6.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.596370 4 C py 24 1.561270 2 O s - 38 -1.561270 3 O s 68 -1.013772 5 C py - 76 -0.790686 6 H s 78 0.790686 7 H s - 26 0.496896 2 O py 40 0.496896 3 O py - 27 0.465646 2 O pz 41 -0.465646 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.135567D-01 Symmetry=a2 - MO Center= 2.5D-16, -3.5D-16, -2.0D+00, r^2= 2.8D+00 + 54 2.596331 4 C py 24 1.561237 2 O s + 38 -1.561237 3 O s 68 -1.013778 5 C py + 76 -0.790703 6 H s 78 0.790703 7 H s + 26 0.496900 2 O py 40 0.496900 3 O py + 27 0.465642 2 O pz 41 -0.465642 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.135571D-01 Symmetry=a2 + MO Center= -7.1D-16, -3.8D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.997264 1 Na d -2 21 0.093908 2 O px - 35 -0.093908 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.176394D-01 Symmetry=b1 - MO Center= 1.0D-15, 2.7D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.997265 1 Na d -2 21 0.093910 2 O px + 35 -0.093910 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.176402D-01 Symmetry=b1 + MO Center= 1.4D-15, 3.4D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961429 1 Na d 1 53 -0.254952 4 C px - 49 0.222468 4 C px 21 0.138881 2 O px - 35 0.138881 3 O px 25 0.100900 2 O px - 39 0.100900 3 O px 67 0.058001 5 C px + 17 0.961431 1 Na d 1 53 -0.254944 4 C px + 49 0.222470 4 C px 21 0.138881 2 O px + 35 0.138881 3 O px 25 0.100902 2 O px + 39 0.100902 3 O px 67 0.057998 5 C px 31 -0.028938 2 O d 1 45 -0.028938 3 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.204103D-01 Symmetry=a1 - MO Center= -1.4D-16, -7.6D-15, -1.6D+00, r^2= 4.2D+00 + + Vector 38 Occ=0.000000D+00 E= 4.204098D-01 Symmetry=a1 + MO Center= 1.3D-15, -1.1D-14, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.921112 1 Na d 2 55 0.760941 4 C pz - 69 0.697294 5 C pz 66 -0.563015 5 C s - 24 0.336953 2 O s 38 0.336953 3 O s - 51 0.261230 4 C pz 26 0.253265 2 O py - 40 -0.253265 3 O py 16 0.239737 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.375454D-01 Symmetry=b2 - MO Center= 8.8D-17, -1.8D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.921122 1 Na d 2 55 0.760828 4 C pz + 69 0.697259 5 C pz 66 -0.562973 5 C s + 24 0.336871 2 O s 38 0.336871 3 O s + 51 0.261211 4 C pz 26 0.253208 2 O py + 40 -0.253208 3 O py 16 0.239759 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.375483D-01 Symmetry=b2 + MO Center= 1.1D-17, -1.2D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.155894 1 Na d -1 54 -1.038206 4 C py - 8 0.408177 1 Na py 27 -0.408308 2 O pz - 41 0.408308 3 O pz 24 -0.278513 2 O s - 38 0.278513 3 O s 23 -0.247178 2 O pz - 37 0.247178 3 O pz 76 0.239418 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.616587D-01 Symmetry=a1 - MO Center= -1.4D-16, 3.2D-14, -1.2D+00, r^2= 4.2D+00 + 15 1.155909 1 Na d -1 54 -1.038094 4 C py + 8 0.408200 1 Na py 27 -0.408305 2 O pz + 41 0.408305 3 O pz 24 -0.278439 2 O s + 38 0.278439 3 O s 23 -0.247180 2 O pz + 37 0.247180 3 O pz 76 0.239412 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.616606D-01 Symmetry=a1 + MO Center= 8.7D-17, 3.2D-14, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.104446 1 Na d 0 9 0.953791 1 Na pz - 6 0.720623 1 Na s 69 0.700694 5 C pz - 55 0.528601 4 C pz 48 -0.409715 4 C s - 18 -0.360944 1 Na d 2 27 0.299068 2 O pz - 41 0.299068 3 O pz 66 -0.280641 5 C s - - Vector 41 Occ=0.000000D+00 E= 5.911405D-01 Symmetry=b1 - MO Center= -9.1D-18, -2.3D-16, 1.5D+00, r^2= 2.8D+00 + 16 1.104449 1 Na d 0 9 0.953818 1 Na pz + 6 0.720662 1 Na s 69 0.700742 5 C pz + 55 0.528613 4 C pz 48 -0.409736 4 C s + 18 -0.360955 1 Na d 2 27 0.299063 2 O pz + 41 0.299063 3 O pz 66 -0.280667 5 C s + + Vector 41 Occ=0.000000D+00 E= 5.911402D-01 Symmetry=b1 + MO Center= -9.7D-17, 4.8D-17, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.886943 5 C px 67 -0.697741 5 C px - 53 -0.686071 4 C px 49 0.574241 4 C px - 17 -0.197665 1 Na d 1 11 0.144359 1 Na px - 25 0.063473 2 O px 39 0.063473 3 O px + 63 0.886950 5 C px 67 -0.697754 5 C px + 53 -0.686054 4 C px 49 0.574233 4 C px + 17 -0.197663 1 Na d 1 11 0.144359 1 Na px + 25 0.063470 2 O px 39 0.063470 3 O px 21 0.063106 2 O px 35 0.063106 3 O px - - Vector 42 Occ=0.000000D+00 E= 5.967651D-01 Symmetry=a1 - MO Center= -9.4D-17, 4.6D-15, 1.8D+00, r^2= 2.4D+00 + + Vector 42 Occ=0.000000D+00 E= 5.967633D-01 Symmetry=a1 + MO Center= -4.5D-15, 5.1D-15, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.470995 5 C pz 52 0.981417 4 C s - 65 -0.851502 5 C pz 55 0.629685 4 C pz - 51 -0.588759 4 C pz 75 -0.297313 6 H s - 77 -0.297313 7 H s 66 -0.193737 5 C s - 76 -0.165702 6 H s 78 -0.165702 7 H s - - Vector 43 Occ=0.000000D+00 E= 6.428890D-01 Symmetry=b2 - MO Center= -1.2D-16, 1.7D-14, 6.2D-01, r^2= 1.7D+00 + 69 1.470994 5 C pz 52 0.981328 4 C s + 65 -0.851506 5 C pz 55 0.629700 4 C pz + 51 -0.588753 4 C pz 75 -0.297303 6 H s + 77 -0.297303 7 H s 66 -0.193754 5 C s + 76 -0.165706 6 H s 78 -0.165706 7 H s + + Vector 43 Occ=0.000000D+00 E= 6.428796D-01 Symmetry=b2 + MO Center= -1.7D-16, 1.4D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.231523 4 C py 50 -1.048069 4 C py - 24 0.448981 2 O s 38 -0.448981 3 O s - 22 -0.252960 2 O py 36 -0.252960 3 O py - 68 0.214468 5 C py 76 0.200462 6 H s - 78 -0.200462 7 H s 57 -0.132545 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.778758D-01 Symmetry=b1 - MO Center= -1.9D-16, -5.4D-16, 1.2D+00, r^2= 3.4D+00 + 54 1.231600 4 C py 50 -1.048062 4 C py + 24 0.449016 2 O s 38 -0.449016 3 O s + 22 -0.252959 2 O py 36 -0.252959 3 O py + 68 0.214454 5 C py 76 0.200437 6 H s + 78 -0.200437 7 H s 57 -0.132539 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.778767D-01 Symmetry=b1 + MO Center= 4.7D-15, -1.2D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.526257 4 C px 67 -1.114723 5 C px - 49 -0.791632 4 C px 63 0.647559 5 C px - 17 0.331753 1 Na d 1 25 -0.198947 2 O px - 39 -0.198947 3 O px 7 -0.172048 1 Na px - 59 -0.044982 4 C d 1 28 -0.043133 2 O d -2 - - Vector 45 Occ=0.000000D+00 E= 7.008201D-01 Symmetry=a1 - MO Center= -5.4D-17, -2.3D-14, 1.3D+00, r^2= 3.3D+00 + 53 1.526265 4 C px 67 -1.114716 5 C px + 49 -0.791641 4 C px 63 0.647548 5 C px + 17 0.331758 1 Na d 1 25 -0.198946 2 O px + 39 -0.198946 3 O px 7 -0.172053 1 Na px + 59 -0.044983 4 C d 1 28 -0.043132 2 O d -2 + + Vector 45 Occ=0.000000D+00 E= 7.008184D-01 Symmetry=a1 + MO Center= -3.0D-16, -2.2D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.513006 4 C s 48 -1.017828 4 C s - 66 0.864586 5 C s 62 -0.841758 5 C s - 75 -0.436585 6 H s 77 -0.436585 7 H s - 65 0.287709 5 C pz 16 -0.284771 1 Na d 0 - 10 -0.275173 1 Na s 13 -0.249473 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.412194D-01 Symmetry=b2 - MO Center= 2.8D-19, 3.8D-15, 2.0D+00, r^2= 3.0D+00 + 52 1.513060 4 C s 48 -1.017824 4 C s + 66 0.864577 5 C s 62 -0.841762 5 C s + 75 -0.436588 6 H s 77 -0.436588 7 H s + 65 0.287695 5 C pz 16 -0.284779 1 Na d 0 + 10 -0.275178 1 Na s 13 -0.249476 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.412186D-01 Symmetry=b2 + MO Center= 7.0D-18, 2.5D-14, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.571824 5 C py 54 -2.504085 4 C py - 76 1.963574 6 H s 78 -1.963574 7 H s - 64 -1.160491 5 C py 24 -1.109831 2 O s - 38 1.109831 3 O s 27 -0.401728 2 O pz - 41 0.401728 3 O pz 26 -0.336868 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.969560D-01 Symmetry=a1 - MO Center= 8.5D-17, 1.2D-13, 5.2D-01, r^2= 4.3D+00 + 68 3.571817 5 C py 54 -2.504075 4 C py + 76 1.963580 6 H s 78 -1.963580 7 H s + 64 -1.160491 5 C py 24 -1.109815 2 O s + 38 1.109815 3 O s 27 -0.401728 2 O pz + 41 0.401728 3 O pz 26 -0.336867 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.969603D-01 Symmetry=a1 + MO Center= 1.6D-16, 3.0D-15, 5.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.581463 4 C s 55 -2.271947 4 C pz - 9 -1.215250 1 Na pz 48 -1.160983 4 C s - 24 -1.136796 2 O s 38 -1.136796 3 O s - 6 -0.991454 1 Na s 16 -0.795248 1 Na d 0 - 66 0.701972 5 C s 26 -0.569988 2 O py - - Vector 48 Occ=0.000000D+00 E= 9.409554D-01 Symmetry=b2 - MO Center= 2.0D-15, -8.6D-13, 7.2D-01, r^2= 5.0D+00 + 52 3.581502 4 C s 55 -2.271892 4 C pz + 9 -1.215284 1 Na pz 48 -1.161005 4 C s + 24 -1.136758 2 O s 38 -1.136758 3 O s + 6 -0.991491 1 Na s 16 -0.795258 1 Na d 0 + 66 0.702014 5 C s 26 -0.569979 2 O py + + Vector 48 Occ=0.000000D+00 E= 9.409578D-01 Symmetry=b2 + MO Center= 1.6D-15, -6.3D-13, 7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.770014 4 C py 26 0.919359 2 O py - 40 0.919359 3 O py 24 0.808956 2 O s - 38 -0.808956 3 O s 68 -0.688426 5 C py - 75 -0.537191 6 H s 77 0.537191 7 H s - 27 0.499387 2 O pz 41 -0.499387 3 O pz - - Vector 49 Occ=0.000000D+00 E= 9.461166D-01 Symmetry=a1 - MO Center= 9.1D-18, 7.6D-13, 1.3D+00, r^2= 4.9D+00 + 54 1.770056 4 C py 26 0.919354 2 O py + 40 0.919354 3 O py 24 0.808946 2 O s + 38 -0.808946 3 O s 68 -0.688479 5 C py + 75 -0.537194 6 H s 77 0.537194 7 H s + 27 0.499385 2 O pz 41 -0.499385 3 O pz + + Vector 49 Occ=0.000000D+00 E= 9.461156D-01 Symmetry=a1 + MO Center= 4.0D-17, 6.0D-13, 1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.222842 4 C pz 69 1.586301 5 C pz - 76 -1.037703 6 H s 78 -1.037703 7 H s - 9 0.955444 1 Na pz 62 -0.918722 5 C s - 6 0.866130 1 Na s 16 0.667791 1 Na d 0 - 51 -0.601493 4 C pz 75 0.515432 6 H s - - Vector 50 Occ=0.000000D+00 E= 9.611162D-01 Symmetry=a1 - MO Center= 5.0D-17, 9.5D-15, 2.6D-01, r^2= 4.5D+00 + 55 3.222965 4 C pz 69 1.586329 5 C pz + 76 -1.037646 6 H s 78 -1.037646 7 H s + 9 0.955531 1 Na pz 62 -0.918638 5 C s + 6 0.866224 1 Na s 16 0.667839 1 Na d 0 + 51 -0.601524 4 C pz 75 0.515415 6 H s + + Vector 50 Occ=0.000000D+00 E= 9.611164D-01 Symmetry=a1 + MO Center= -1.1D-16, 7.5D-15, 2.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.272560 4 C s 66 -1.828937 5 C s - 26 -1.125676 2 O py 40 1.125676 3 O py - 62 0.819970 5 C s 24 -0.584655 2 O s - 38 -0.584655 3 O s 22 0.572975 2 O py - 36 -0.572975 3 O py 76 0.491479 6 H s - - Vector 51 Occ=0.000000D+00 E= 9.912155D-01 Symmetry=a2 - MO Center= -2.0D-15, -1.3D-14, -1.5D-02, r^2= 2.7D+00 + 52 2.272576 4 C s 66 -1.828951 5 C s + 26 -1.125681 2 O py 40 1.125681 3 O py + 62 0.820047 5 C s 24 -0.584678 2 O s + 38 -0.584678 3 O s 22 0.572966 2 O py + 36 -0.572966 3 O py 76 0.491549 6 H s + + Vector 51 Occ=0.000000D+00 E= 9.912153D-01 Symmetry=a2 + MO Center= -1.5D-15, -1.3D-15, -1.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.801429 2 O px 39 -0.801429 3 O px - 21 -0.680192 2 O px 35 0.680192 3 O px - 14 0.212909 1 Na d -2 70 -0.045379 5 C d -2 - 28 -0.031948 2 O d -2 42 -0.031948 3 O d -2 - - Vector 52 Occ=0.000000D+00 E= 1.084446D+00 Symmetry=b2 - MO Center= -4.9D-17, 5.2D-14, 9.1D-01, r^2= 3.7D+00 + 25 0.801427 2 O px 39 -0.801427 3 O px + 21 -0.680193 2 O px 35 0.680193 3 O px + 14 0.212913 1 Na d -2 70 -0.045379 5 C d -2 + 28 -0.031946 2 O d -2 42 -0.031946 3 O d -2 + + Vector 52 Occ=0.000000D+00 E= 1.084445D+00 Symmetry=b2 + MO Center= -3.5D-18, 6.3D-15, 9.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.378727 4 C py 68 -1.752891 5 C py - 24 0.914497 2 O s 38 -0.914497 3 O s - 75 -0.613059 6 H s 77 0.613059 7 H s - 26 -0.465647 2 O py 40 -0.465647 3 O py - 22 0.405848 2 O py 36 0.405848 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.107443D+00 Symmetry=a1 - MO Center= -1.7D-16, -7.1D-14, 1.3D+00, r^2= 3.8D+00 + 54 2.378710 4 C py 68 -1.752885 5 C py + 24 0.914486 2 O s 38 -0.914486 3 O s + 75 -0.613053 6 H s 77 0.613053 7 H s + 26 -0.465645 2 O py 40 -0.465645 3 O py + 22 0.405851 2 O py 36 0.405851 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.107440D+00 Symmetry=a1 + MO Center= -4.8D-17, -8.7D-15, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.544372 5 C s 55 -4.736099 4 C pz - 52 -3.342177 4 C s 69 -1.888552 5 C pz - 62 -1.564827 5 C s 48 1.028830 4 C s - 9 -0.800041 1 Na pz 6 -0.738425 1 Na s - 76 -0.638332 6 H s 78 -0.638332 7 H s - - Vector 54 Occ=0.000000D+00 E= 1.117389D+00 Symmetry=b1 - MO Center= 1.2D-16, 1.4D-14, -2.8D-02, r^2= 3.0D+00 + 66 6.544337 5 C s 55 -4.736054 4 C pz + 52 -3.342084 4 C s 69 -1.888534 5 C pz + 62 -1.564836 5 C s 48 1.028816 4 C s + 9 -0.800063 1 Na pz 6 -0.738454 1 Na s + 76 -0.638334 6 H s 78 -0.638334 7 H s + + Vector 54 Occ=0.000000D+00 E= 1.117387D+00 Symmetry=b1 + MO Center= -3.2D-15, 1.1D-15, -2.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.059189 2 O px 39 1.059189 3 O px - 53 -0.829686 4 C px 21 -0.664903 2 O px - 35 -0.664903 3 O px 17 0.258207 1 Na d 1 - 7 -0.197026 1 Na px 67 0.144225 5 C px - 49 0.112334 4 C px 28 -0.061903 2 O d -2 - - Vector 55 Occ=0.000000D+00 E= 1.182986D+00 Symmetry=a1 - MO Center= 1.0D-17, -1.9D-14, 1.8D-01, r^2= 3.5D+00 + 25 1.059183 2 O px 39 1.059183 3 O px + 53 -0.829666 4 C px 21 -0.664903 2 O px + 35 -0.664903 3 O px 17 0.258208 1 Na d 1 + 7 -0.197029 1 Na px 67 0.144220 5 C px + 49 0.112332 4 C px 28 -0.061904 2 O d -2 + + Vector 55 Occ=0.000000D+00 E= 1.182985D+00 Symmetry=a1 + MO Center= 5.8D-16, -4.9D-15, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.763776 4 C s 27 -1.245693 2 O pz - 41 -1.245693 3 O pz 6 -0.903692 1 Na s - 9 -0.869610 1 Na pz 24 -0.695026 2 O s - 38 -0.695026 3 O s 55 -0.612536 4 C pz - 23 0.605449 2 O pz 37 0.605449 3 O pz - - Vector 56 Occ=0.000000D+00 E= 1.328416D+00 Symmetry=b2 - MO Center= -7.1D-17, 1.9D-14, -1.1D-01, r^2= 3.8D+00 + 52 1.763858 4 C s 27 -1.245699 2 O pz + 41 -1.245699 3 O pz 6 -0.903669 1 Na s + 9 -0.869573 1 Na pz 24 -0.694978 2 O s + 38 -0.694978 3 O s 55 -0.612351 4 C pz + 23 0.605452 2 O pz 37 0.605452 3 O pz + + Vector 56 Occ=0.000000D+00 E= 1.328415D+00 Symmetry=b2 + MO Center= -6.0D-17, -2.7D-15, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.412442 2 O pz 41 -1.412442 3 O pz - 54 1.142436 4 C py 8 -0.697355 1 Na py - 15 -0.667416 1 Na d -1 23 -0.650674 2 O pz - 37 0.650674 3 O pz 68 0.615894 5 C py - 24 0.430386 2 O s 38 -0.430386 3 O s - + 27 1.412456 2 O pz 41 -1.412456 3 O pz + 54 1.142487 4 C py 8 -0.697378 1 Na py + 15 -0.667427 1 Na d -1 23 -0.650674 2 O pz + 37 0.650674 3 O pz 68 0.615855 5 C py + 24 0.430393 2 O s 38 -0.430393 3 O s + Vector 57 Occ=0.000000D+00 E= 1.398282D+00 Symmetry=b1 - MO Center= 4.3D-17, 9.5D-14, 9.3D-01, r^2= 1.6D+00 + MO Center= 5.2D-17, 9.6D-14, 9.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.626481 4 C d 1 73 -0.500598 5 C d 1 - 53 0.248462 4 C px 28 0.236583 2 O d -2 - 42 -0.236583 3 O d -2 17 0.123589 1 Na d 1 - 63 0.122203 5 C px 49 -0.101378 4 C px - 25 -0.099895 2 O px 39 -0.099895 3 O px - - Vector 58 Occ=0.000000D+00 E= 1.446784D+00 Symmetry=a2 - MO Center= 2.1D-16, -3.4D-14, 3.6D-01, r^2= 1.5D+00 + 59 0.626482 4 C d 1 73 -0.500601 5 C d 1 + 53 0.248455 4 C px 28 0.236581 2 O d -2 + 42 -0.236581 3 O d -2 17 0.123592 1 Na d 1 + 63 0.122204 5 C px 49 -0.101375 4 C px + 25 -0.099889 2 O px 39 -0.099889 3 O px + + Vector 58 Occ=0.000000D+00 E= 1.446781D+00 Symmetry=a2 + MO Center= 5.3D-17, -3.3D-14, 3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.605179 4 C d -2 28 -0.291160 2 O d -2 - 42 -0.291160 3 O d -2 31 0.261622 2 O d 1 - 45 -0.261622 3 O d 1 70 0.216714 5 C d -2 - 25 0.136928 2 O px 39 -0.136928 3 O px - 14 0.084417 1 Na d -2 21 0.055275 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.711102D+00 Symmetry=a2 - MO Center= 1.2D-16, 4.6D-15, 1.9D+00, r^2= 9.2D-01 + 56 0.605182 4 C d -2 28 -0.291165 2 O d -2 + 42 -0.291165 3 O d -2 31 0.261618 2 O d 1 + 45 -0.261618 3 O d 1 70 0.216711 5 C d -2 + 25 0.136935 2 O px 39 -0.136935 3 O px + 14 0.084419 1 Na d -2 21 0.055267 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.711100D+00 Symmetry=a2 + MO Center= 2.5D-17, 5.3D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.969505 5 C d -2 28 0.128487 2 O d -2 - 42 0.128487 3 O d -2 31 -0.082075 2 O d 1 - 45 0.082075 3 O d 1 56 -0.071532 4 C d -2 - 21 -0.052055 2 O px 35 0.052055 3 O px - 25 0.046091 2 O px 39 -0.046091 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.736382D+00 Symmetry=a1 - MO Center= 1.4D-16, -4.4D-14, -2.2D-01, r^2= 2.8D+00 + 70 0.969505 5 C d -2 28 0.128488 2 O d -2 + 42 0.128488 3 O d -2 31 -0.082072 2 O d 1 + 45 0.082072 3 O d 1 56 -0.071531 4 C d -2 + 21 -0.052054 2 O px 35 0.052054 3 O px + 25 0.046090 2 O px 39 -0.046090 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.736380D+00 Symmetry=a1 + MO Center= 1.1D-16, -6.6D-14, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.539238 2 O s 38 2.539238 3 O s - 55 1.604133 4 C pz 20 -1.146300 2 O s - 34 -1.146300 3 O s 52 -1.072957 4 C s - 26 0.939470 2 O py 40 -0.939470 3 O py - 9 -0.853929 1 Na pz 6 -0.807618 1 Na s - + 24 2.539275 2 O s 38 2.539275 3 O s + 55 1.603940 4 C pz 20 -1.146340 2 O s + 34 -1.146340 3 O s 52 -1.073155 4 C s + 26 0.939479 2 O py 40 -0.939479 3 O py + 9 -0.853953 1 Na pz 6 -0.807649 1 Na s + Vector 61 Occ=0.000000D+00 E= 1.778688D+00 Symmetry=a1 - MO Center= 3.6D-17, 7.5D-14, 6.5D-01, r^2= 2.0D+00 + MO Center= -2.2D-17, 9.1D-14, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.541876 4 C s 66 -1.340875 5 C s - 55 1.061214 4 C pz 24 -0.762185 2 O s - 38 -0.762185 3 O s 48 -0.638032 4 C s - 27 -0.461648 2 O pz 41 -0.461648 3 O pz - 58 0.441784 4 C d 0 20 0.393701 2 O s - - Vector 62 Occ=0.000000D+00 E= 1.834780D+00 Symmetry=b2 - MO Center= -1.0D-17, 2.1D-13, 1.6D-01, r^2= 2.0D+00 + 52 2.541691 4 C s 66 -1.340950 5 C s + 55 1.061436 4 C pz 24 -0.761870 2 O s + 38 -0.761870 3 O s 48 -0.638072 4 C s + 27 -0.461681 2 O pz 41 -0.461681 3 O pz + 58 0.441812 4 C d 0 20 0.393572 2 O s + + Vector 62 Occ=0.000000D+00 E= 1.834774D+00 Symmetry=b2 + MO Center= 3.6D-17, 2.1D-13, 1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.556771 2 O d 0 44 -0.556771 3 O d 0 - 57 -0.483051 4 C d -1 68 0.474562 5 C py - 24 0.382712 2 O s 38 -0.382712 3 O s - 22 0.278282 2 O py 36 0.278282 3 O py - 15 0.259528 1 Na d -1 8 0.224652 1 Na py - - Vector 63 Occ=0.000000D+00 E= 1.861745D+00 Symmetry=a2 - MO Center= 9.8D-16, 3.6D-12, -3.8D-02, r^2= 1.9D+00 + 30 0.556769 2 O d 0 44 -0.556769 3 O d 0 + 57 -0.483040 4 C d -1 68 0.474726 5 C py + 24 0.382355 2 O s 38 -0.382355 3 O s + 22 0.278295 2 O py 36 0.278295 3 O py + 15 0.259501 1 Na d -1 8 0.224638 1 Na py + + Vector 63 Occ=0.000000D+00 E= 1.861744D+00 Symmetry=a2 + MO Center= 9.5D-16, 3.6D-12, -3.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.547611 2 O d 1 45 -0.547611 3 O d 1 - 28 0.451995 2 O d -2 42 0.451995 3 O d -2 - 14 0.112616 1 Na d -2 25 0.079152 2 O px - 39 -0.079152 3 O px 21 -0.052282 2 O px - 35 0.052282 3 O px 70 -0.031739 5 C d -2 - - Vector 64 Occ=0.000000D+00 E= 1.872806D+00 Symmetry=b1 - MO Center= -2.0D-17, -3.6D-12, 2.6D-01, r^2= 2.4D+00 + 31 0.547615 2 O d 1 45 -0.547615 3 O d 1 + 28 0.451990 2 O d -2 42 0.451990 3 O d -2 + 14 0.112621 1 Na d -2 25 0.079152 2 O px + 39 -0.079152 3 O px 21 -0.052281 2 O px + 35 0.052281 3 O px 70 -0.031740 5 C d -2 + + Vector 64 Occ=0.000000D+00 E= 1.872808D+00 Symmetry=b1 + MO Center= -5.1D-17, -3.6D-12, 2.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.618591 2 O d 1 45 0.618591 3 O d 1 - 73 0.406040 5 C d 1 28 0.213376 2 O d -2 - 42 -0.213376 3 O d -2 17 0.188634 1 Na d 1 - 67 0.126891 5 C px 7 -0.124909 1 Na px - 59 0.100252 4 C d 1 53 -0.095058 4 C px - - Vector 65 Occ=0.000000D+00 E= 1.898926D+00 Symmetry=b2 - MO Center= -8.7D-16, 2.9D-14, 7.9D-02, r^2= 2.5D+00 + 31 0.618594 2 O d 1 45 0.618594 3 O d 1 + 73 0.406029 5 C d 1 28 0.213377 2 O d -2 + 42 -0.213377 3 O d -2 17 0.188639 1 Na d 1 + 67 0.126886 5 C px 7 -0.124914 1 Na px + 59 0.100257 4 C d 1 53 -0.095049 4 C px + + Vector 65 Occ=0.000000D+00 E= 1.898917D+00 Symmetry=b2 + MO Center= -8.9D-16, 5.7D-14, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.357047 4 C py 24 3.171892 2 O s - 38 -3.171892 3 O s 68 -1.536737 5 C py - 20 -1.133738 2 O s 34 1.133738 3 O s - 26 0.743132 2 O py 40 0.743132 3 O py - 76 -0.527673 6 H s 78 0.527673 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.953747D+00 Symmetry=a1 - MO Center= 1.4D-16, -1.0D-13, 3.5D-01, r^2= 2.4D+00 + 54 3.356899 4 C py 24 3.171820 2 O s + 38 -3.171820 3 O s 68 -1.536618 5 C py + 20 -1.133724 2 O s 34 1.133724 3 O s + 26 0.743114 2 O py 40 0.743114 3 O py + 76 -0.527631 6 H s 78 0.527631 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.953742D+00 Symmetry=a1 + MO Center= 1.6D-16, -2.5D-14, 3.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.212827 4 C pz 52 -1.871678 4 C s - 24 0.986422 2 O s 38 0.986422 3 O s - 66 -0.889717 5 C s 9 0.789479 1 Na pz - 6 0.730014 1 Na s 30 -0.508570 2 O d 0 - 44 -0.508570 3 O d 0 26 0.499605 2 O py - - Vector 67 Occ=0.000000D+00 E= 2.000878D+00 Symmetry=b2 - MO Center= -7.3D-18, -1.6D-14, 3.3D-01, r^2= 2.3D+00 + 55 2.212819 4 C pz 52 -1.871703 4 C s + 24 0.986409 2 O s 38 0.986409 3 O s + 66 -0.889704 5 C s 9 0.789492 1 Na pz + 6 0.730031 1 Na s 30 -0.508569 2 O d 0 + 44 -0.508569 3 O d 0 26 0.499606 2 O py + + Vector 67 Occ=0.000000D+00 E= 2.000871D+00 Symmetry=b2 + MO Center= 1.1D-17, -1.2D-13, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.365462 4 C py 24 1.511082 2 O s - 38 -1.511082 3 O s 68 -0.954759 5 C py - 27 0.622787 2 O pz 41 -0.622787 3 O pz - 32 0.462724 2 O d 2 46 -0.462724 3 O d 2 - 71 0.415669 5 C d -1 57 -0.409651 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.079975D+00 Symmetry=a1 - MO Center= 7.2D-17, -1.1D-13, 1.1D+00, r^2= 2.2D+00 + 54 2.365605 4 C py 24 1.511194 2 O s + 38 -1.511194 3 O s 68 -0.954852 5 C py + 27 0.622805 2 O pz 41 -0.622805 3 O pz + 32 0.462728 2 O d 2 46 -0.462728 3 O d 2 + 71 0.415666 5 C d -1 57 -0.409648 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.079969D+00 Symmetry=a1 + MO Center= 6.6D-17, -1.1D-13, 1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.402962 5 C s 55 -0.839437 4 C pz - 74 -0.693839 5 C d 2 24 -0.559328 2 O s - 38 -0.559328 3 O s 62 -0.463185 5 C s - 60 -0.410261 4 C d 2 69 -0.402309 5 C pz - 75 -0.365346 6 H s 77 -0.365346 7 H s - - Vector 69 Occ=0.000000D+00 E= 2.096715D+00 Symmetry=b1 - MO Center= -1.8D-17, -2.2D-14, 8.7D-01, r^2= 2.3D+00 + 66 1.402925 5 C s 55 -0.839423 4 C pz + 74 -0.693830 5 C d 2 24 -0.559329 2 O s + 38 -0.559329 3 O s 62 -0.463178 5 C s + 60 -0.410270 4 C d 2 69 -0.402292 5 C pz + 75 -0.365342 6 H s 77 -0.365342 7 H s + + Vector 69 Occ=0.000000D+00 E= 2.096709D+00 Symmetry=b1 + MO Center= 1.3D-17, -2.3D-14, 8.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.701625 5 C d 1 53 -0.602351 4 C px - 28 0.419139 2 O d -2 42 -0.419139 3 O d -2 - 31 -0.382448 2 O d 1 45 -0.382448 3 O d 1 - 25 0.326937 2 O px 39 0.326937 3 O px - 67 0.276162 5 C px 49 -0.243304 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.119764D+00 Symmetry=b2 - MO Center= -4.3D-17, 1.7D-14, 1.4D+00, r^2= 2.4D+00 + 73 0.701624 5 C d 1 53 -0.602352 4 C px + 28 0.419144 2 O d -2 42 -0.419144 3 O d -2 + 31 -0.382443 2 O d 1 45 -0.382443 3 O d 1 + 25 0.326934 2 O px 39 0.326934 3 O px + 67 0.276163 5 C px 49 -0.243295 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.119760D+00 Symmetry=b2 + MO Center= -4.4D-17, 2.3D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.101350 4 C py 24 1.565107 2 O s - 38 -1.565107 3 O s 68 -1.350282 5 C py - 71 -0.762102 5 C d -1 75 -0.641228 6 H s - 77 0.641228 7 H s 20 -0.503637 2 O s - 34 0.503637 3 O s 27 0.473026 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.199113D+00 Symmetry=a1 - MO Center= 6.9D-17, -4.5D-14, 1.4D+00, r^2= 1.9D+00 + 54 2.101340 4 C py 24 1.565100 2 O s + 38 -1.565100 3 O s 68 -1.350277 5 C py + 71 -0.762095 5 C d -1 75 -0.641227 6 H s + 77 0.641227 7 H s 20 -0.503640 2 O s + 34 0.503640 3 O s 27 0.473020 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.199107D+00 Symmetry=a1 + MO Center= 6.1D-17, -4.8D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.186018 4 C pz 69 0.742225 5 C pz - 74 -0.674470 5 C d 2 66 -0.594699 5 C s - 72 -0.564645 5 C d 0 24 0.499421 2 O s - 38 0.499421 3 O s 60 0.445712 4 C d 2 - 75 -0.371099 6 H s 77 -0.371099 7 H s - - Vector 72 Occ=0.000000D+00 E= 2.474794D+00 Symmetry=a1 - MO Center= 3.5D-16, -6.0D-16, 1.2D+00, r^2= 1.8D+00 + 55 1.185995 4 C pz 69 0.742216 5 C pz + 74 -0.674481 5 C d 2 66 -0.594654 5 C s + 72 -0.564635 5 C d 0 24 0.499419 2 O s + 38 0.499419 3 O s 60 0.445712 4 C d 2 + 75 -0.371104 6 H s 77 -0.371104 7 H s + + Vector 72 Occ=0.000000D+00 E= 2.474787D+00 Symmetry=a1 + MO Center= 3.2D-16, -1.0D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.112178 5 C s 52 -2.482424 4 C s - 55 -2.249701 4 C pz 69 -1.455867 5 C pz - 72 0.862748 5 C d 0 60 0.612141 4 C d 2 - 58 -0.501642 4 C d 0 48 0.421671 4 C s - 51 -0.379570 4 C pz 65 -0.340618 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.506118D+00 Symmetry=b1 - MO Center= -2.4D-16, -3.5D-14, 5.3D-01, r^2= 1.7D+00 + 66 3.112206 5 C s 52 -2.482420 4 C s + 55 -2.249728 4 C pz 69 -1.455880 5 C pz + 72 0.862753 5 C d 0 60 0.612123 4 C d 2 + 58 -0.501635 4 C d 0 48 0.421683 4 C s + 51 -0.379579 4 C pz 65 -0.340616 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.506106D+00 Symmetry=b1 + MO Center= -2.6D-16, -3.5D-14, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.891556 4 C d 1 28 -0.583661 2 O d -2 - 42 0.583661 3 O d -2 73 0.455791 5 C d 1 - 25 -0.283126 2 O px 39 -0.283126 3 O px - 53 0.209907 4 C px 49 0.184692 4 C px - 17 -0.068863 1 Na d 1 63 0.060598 5 C px - - Vector 74 Occ=0.000000D+00 E= 2.668539D+00 Symmetry=a2 - MO Center= 7.9D-17, -1.7D-15, 3.2D-01, r^2= 1.6D+00 + 59 0.891551 4 C d 1 28 -0.583653 2 O d -2 + 42 0.583653 3 O d -2 73 0.455799 5 C d 1 + 25 -0.283119 2 O px 39 -0.283119 3 O px + 53 0.209895 4 C px 49 0.184679 4 C px + 17 -0.068862 1 Na d 1 63 0.060598 5 C px + + Vector 74 Occ=0.000000D+00 E= 2.668525D+00 Symmetry=a2 + MO Center= 7.6D-17, -2.2D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.035318 4 C d -2 28 0.548928 2 O d -2 - 42 0.548928 3 O d -2 31 -0.422539 2 O d 1 - 45 0.422539 3 O d 1 25 0.251575 2 O px - 39 -0.251575 3 O px 70 -0.112350 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.812805D+00 Symmetry=b2 - MO Center= -2.1D-17, 1.1D-13, 5.4D-01, r^2= 2.1D+00 + 56 1.035307 4 C d -2 28 0.548925 2 O d -2 + 42 0.548925 3 O d -2 31 -0.422534 2 O d 1 + 45 0.422534 3 O d 1 25 0.251572 2 O px + 39 -0.251572 3 O px 70 -0.112351 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.812784D+00 Symmetry=b2 + MO Center= -1.8D-17, 1.5D-13, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.295831 2 O s 38 -2.295831 3 O s - 54 2.121635 4 C py 27 0.913614 2 O pz - 41 -0.913614 3 O pz 50 0.864182 4 C py - 20 -0.838458 2 O s 34 0.838458 3 O s - 26 0.818968 2 O py 40 0.818968 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.942002D+00 Symmetry=a1 - MO Center= -1.4D-17, -3.3D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.295782 2 O s 38 -2.295782 3 O s + 54 2.121618 4 C py 27 0.913601 2 O pz + 41 -0.913601 3 O pz 50 0.864159 4 C py + 20 -0.838444 2 O s 34 0.838444 3 O s + 26 0.818952 2 O py 40 0.818952 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.941990D+00 Symmetry=a1 + MO Center= -1.7D-17, -6.2D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.598805 4 C s 24 2.494726 2 O s - 38 2.494726 3 O s 55 1.717664 4 C pz - 26 1.439519 2 O py 40 -1.439519 3 O py - 48 -1.377683 4 C s 32 -0.721093 2 O d 2 - 46 -0.721093 3 O d 2 20 -0.715893 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.003921D+00 Symmetry=b2 - MO Center= 5.7D-17, 1.3D-13, 4.9D-01, r^2= 2.1D+00 + 52 -2.598790 4 C s 24 2.494665 2 O s + 38 2.494665 3 O s 55 1.717637 4 C pz + 26 1.439494 2 O py 40 -1.439494 3 O py + 48 -1.377586 4 C s 32 -0.721084 2 O d 2 + 46 -0.721084 3 O d 2 20 -0.715894 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.003914D+00 Symmetry=b2 + MO Center= 3.7D-17, 3.9D-13, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.876618 2 O s 38 -1.876618 3 O s - 54 1.507516 4 C py 57 -1.160510 4 C d -1 - 50 1.126103 4 C py 26 0.913329 2 O py - 40 0.913329 3 O py 32 -0.614135 2 O d 2 - 46 0.614135 3 O d 2 68 -0.574448 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.116547D+00 Symmetry=a1 - MO Center= -3.0D-17, 4.5D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.876637 2 O s 38 -1.876637 3 O s + 54 1.507574 4 C py 57 -1.160502 4 C d -1 + 50 1.126080 4 C py 26 0.913332 2 O py + 40 0.913332 3 O py 32 -0.614129 2 O d 2 + 46 0.614129 3 O d 2 68 -0.574476 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.116529D+00 Symmetry=a1 + MO Center= -3.2D-17, 5.9D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.059883 4 C s 58 -1.000650 4 C d 0 - 60 -0.913390 4 C d 2 24 -0.775362 2 O s - 38 -0.775362 3 O s 29 -0.742291 2 O d -1 - 43 0.742291 3 O d -1 27 -0.624093 2 O pz - 41 -0.624093 3 O pz 48 0.598853 4 C s - + 52 1.059966 4 C s 58 -1.000623 4 C d 0 + 60 -0.913396 4 C d 2 24 -0.775447 2 O s + 38 -0.775447 3 O s 29 -0.742297 2 O d -1 + 43 0.742297 3 O d -1 27 -0.624093 2 O pz + 41 -0.624093 3 O pz 48 0.598860 4 C s + alpha - beta orbital overlaps ----------------------------- @@ -20954,112 +20027,100 @@ File balance: exchanges= 3 moved= 7 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20561704 + x = 0.00000000 y = 0.00000000 z = -0.20561374 moments of inertia (a.u.) ------------------ - 725.110316561979 0.000000000000 0.000000000000 - 0.000000000000 573.806096198856 0.000000000000 - 0.000000000000 0.000000000000 151.304220363123 - + 725.106864367002 0.000000000000 0.000000000000 + 0.000000000000 573.800139568486 0.000000000000 + 0.000000000000 0.000000000000 151.306724798516 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -2.512594 -2.154816 1.185446 -1.543223 - - 2 2 0 0 -20.399321 -11.225615 -9.173705 0.000000 + 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 + 1 0 0 1 -2.512527 -2.154828 1.185407 -1.543105 + + 2 2 0 0 -20.399347 -11.225624 -9.173723 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -26.413456 -53.177981 -52.011675 78.776200 - 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 - 2 0 0 2 -4.563863 -162.037524 -148.379707 305.853367 + 2 0 2 0 -26.413555 -53.178672 -52.012325 78.777441 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.563994 -162.036072 -148.378371 305.850448 + - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - Parallel integral file used 31 records with 0 large values + Parallel integral file used 30 records with 0 large values Line search: - step= 1.00 grad=-2.4D-06 hess= 1.0D-06 energy= -390.213867 mode=accept - new step= 1.00 predicted energy= -390.213867 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-2.4D-06 hess= 1.0D-06 energy= -390.213870 mode=accept + new step= 1.00 predicted energy= -390.213870 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 5 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -2.00147619 - 2 o 8.0000 0.00000000 -1.12664162 -0.00345403 - 3 o 8.0000 0.00000000 1.12664162 -0.00345403 - 4 c 6.0000 0.00000000 0.00000000 0.59966040 - 5 c 6.0000 0.00000000 0.00000000 2.06954707 - 6 h 1.0000 0.00000000 -0.93553312 2.61980962 - 7 h 1.0000 0.00000000 0.93553312 2.61980962 - + 1 na 11.0000 0.00000000 0.00000000 -2.00145948 + 2 o 8.0000 0.00000000 -1.12665144 -0.00345987 + 3 o 8.0000 0.00000000 1.12665144 -0.00345987 + 4 c 6.0000 0.00000000 0.00000000 0.59965845 + 5 c 6.0000 0.00000000 0.00000000 2.06954442 + 6 h 1.0000 0.00000000 -0.93553139 2.61980941 + 7 h 1.0000 0.00000000 0.93553139 2.61980941 + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 169.0963393433 + Effective nuclear repulsion energy (a.u.) 169.0962139088 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.5432228853 - + 0.0000000000 0.0000000000 -1.5431050529 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -21074,18 +20135,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -21095,17 +20156,17 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.78224158 1.755 - 2 0.00000000 -2.12904396 -0.00652716 1.720 - 3 0.00000000 2.12904396 -0.00652716 1.720 - 4 0.00000000 0.00000000 1.13319385 2.000 - 5 0.00000000 0.00000000 3.91087689 2.000 - 6 0.00000000 -1.76790125 4.95072233 1.300 - 7 0.00000000 1.76790125 4.95072233 1.300 + 1 0.00000000 0.00000000 -3.78220999 1.755 + 2 0.00000000 -2.12906251 -0.00653820 1.720 + 3 0.00000000 2.12906251 -0.00653820 1.720 + 4 0.00000000 0.00000000 1.13319016 2.000 + 5 0.00000000 0.00000000 3.91087188 2.000 + 6 0.00000000 -1.76789798 4.95072192 1.300 + 7 0.00000000 1.76789798 4.95072192 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -21118,8 +20179,8 @@ rate(mb/s): 0.00e+00 0.00e+00 6 ( 16, 0 ) 0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 - molecular surface = 108.420 angstrom**2 - molecular volume = 64.367 angstrom**3 + molecular surface = 108.419 angstrom**2 + molecular volume = 86.646 angstrom**3 G(cav/disp) = 1.402 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -21142,9 +20203,9 @@ rate(mb/s): 0.00e+00 0.00e+00 The DFT is already converged - Total DFT energy = -390.213866882431 - + Total DFT energy = -390.213869853021 + General Information ------------------- SCF calculation type: DFT @@ -21162,7 +20223,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -21171,7 +20232,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -21186,7 +20247,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21201,7 +20262,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21210,12 +20271,12 @@ rate(mb/s): 0.00e+00 0.00e+00 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -21227,26 +20288,26 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 na 0.000000 0.000000 -3.782242 0.000000 0.000000 -0.000023 - 2 o 0.000000 -2.129044 -0.006527 0.000000 0.000003 -0.000118 - 3 o 0.000000 2.129044 -0.006527 0.000000 -0.000003 -0.000118 - 4 c 0.000000 0.000000 1.133194 0.000000 0.000000 0.000294 - 5 c 0.000000 0.000000 3.910877 0.000000 0.000000 -0.000045 - 6 h 0.000000 -1.767901 4.950722 0.000000 -0.000031 0.000006 - 7 h 0.000000 1.767901 4.950722 0.000000 0.000031 0.000006 - + 1 na 0.000000 0.000000 -3.782210 0.000000 0.000000 -0.000023 + 2 o 0.000000 -2.129063 -0.006538 0.000000 0.000002 -0.000119 + 3 o 0.000000 2.129063 -0.006538 0.000000 -0.000002 -0.000119 + 4 c 0.000000 0.000000 1.133190 0.000000 0.000000 0.000294 + 5 c 0.000000 0.000000 3.910872 0.000000 0.000000 -0.000046 + 6 h 0.000000 -1.767898 4.950722 0.000000 -0.000031 0.000006 + 7 h 0.000000 1.767898 4.950722 0.000000 0.000031 0.000006 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 1.81 | + | CPU | 0.01 | 0.54 | ---------------------------------------- - | WALL | 0.02 | 1.81 | + | WALL | 0.01 | 0.54 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -390.21386688 -1.3D-06 0.00006 0.00002 0.00040 0.00078 47.0 +@ 5 -390.21386985 -1.4D-06 0.00006 0.00002 0.00040 0.00078 17.0 ok ok ok ok @@ -21255,30 +20316,30 @@ rate(mb/s): 0.00e+00 0.00e+00 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.29378 -0.00000 - 2 Stretch 1 3 2.29378 -0.00000 - 3 Stretch 1 4 2.60114 0.00004 - 4 Stretch 2 4 1.27792 0.00004 - 5 Stretch 3 4 1.27792 0.00004 + 1 Stretch 1 2 2.29376 -0.00000 + 2 Stretch 1 3 2.29376 -0.00000 + 3 Stretch 1 4 2.60112 0.00004 + 4 Stretch 2 4 1.27793 0.00005 + 5 Stretch 3 4 1.27793 0.00005 6 Stretch 4 5 1.46989 -0.00003 7 Stretch 5 6 1.08536 0.00003 8 Stretch 5 7 1.08536 0.00003 - 9 Bend 1 2 4 88.74335 0.00002 - 10 Bend 1 3 4 88.74335 0.00002 - 11 Bend 1 4 2 61.83894 -0.00003 - 12 Bend 1 4 3 61.83894 -0.00003 - 13 Bend 2 1 3 58.83543 0.00002 - 14 Bend 2 1 4 29.41771 0.00001 - 15 Bend 2 4 3 123.67788 -0.00006 - 16 Bend 2 4 5 118.16106 0.00003 - 17 Bend 3 1 4 29.41771 0.00001 - 18 Bend 3 4 5 118.16106 0.00003 - 19 Bend 4 5 6 120.46322 -0.00000 - 20 Bend 4 5 7 120.46322 -0.00000 - 21 Bend 6 5 7 119.07356 0.00001 + 9 Bend 1 2 4 88.74280 0.00002 + 10 Bend 1 3 4 88.74280 0.00002 + 11 Bend 1 4 2 61.83900 -0.00003 + 12 Bend 1 4 3 61.83900 -0.00003 + 13 Bend 2 1 3 58.83641 0.00002 + 14 Bend 2 1 4 29.41820 0.00001 + 15 Bend 2 4 3 123.67799 -0.00006 + 16 Bend 2 4 5 118.16100 0.00003 + 17 Bend 3 1 4 29.41820 0.00001 + 18 Bend 3 4 5 118.16100 0.00003 + 19 Bend 4 5 6 120.46338 -0.00000 + 20 Bend 4 5 7 120.46338 -0.00000 + 21 Bend 6 5 7 119.07324 0.00001 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -21290,14 +20351,14 @@ rate(mb/s): 0.00e+00 0.00e+00 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 -0.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - + ---------------------- Optimization converged @@ -21306,7 +20367,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -390.21386688 -1.3D-06 0.00006 0.00002 0.00040 0.00078 47.0 +@ 5 -390.21386985 -1.4D-06 0.00006 0.00002 0.00040 0.00078 17.0 ok ok ok ok @@ -21315,30 +20376,30 @@ rate(mb/s): 0.00e+00 0.00e+00 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.29378 -0.00000 - 2 Stretch 1 3 2.29378 -0.00000 - 3 Stretch 1 4 2.60114 0.00004 - 4 Stretch 2 4 1.27792 0.00004 - 5 Stretch 3 4 1.27792 0.00004 + 1 Stretch 1 2 2.29376 -0.00000 + 2 Stretch 1 3 2.29376 -0.00000 + 3 Stretch 1 4 2.60112 0.00004 + 4 Stretch 2 4 1.27793 0.00005 + 5 Stretch 3 4 1.27793 0.00005 6 Stretch 4 5 1.46989 -0.00003 7 Stretch 5 6 1.08536 0.00003 8 Stretch 5 7 1.08536 0.00003 - 9 Bend 1 2 4 88.74335 0.00002 - 10 Bend 1 3 4 88.74335 0.00002 - 11 Bend 1 4 2 61.83894 -0.00003 - 12 Bend 1 4 3 61.83894 -0.00003 - 13 Bend 2 1 3 58.83543 0.00002 - 14 Bend 2 1 4 29.41771 0.00001 - 15 Bend 2 4 3 123.67788 -0.00006 - 16 Bend 2 4 5 118.16106 0.00003 - 17 Bend 3 1 4 29.41771 0.00001 - 18 Bend 3 4 5 118.16106 0.00003 - 19 Bend 4 5 6 120.46322 -0.00000 - 20 Bend 4 5 7 120.46322 -0.00000 - 21 Bend 6 5 7 119.07356 0.00001 + 9 Bend 1 2 4 88.74280 0.00002 + 10 Bend 1 3 4 88.74280 0.00002 + 11 Bend 1 4 2 61.83900 -0.00003 + 12 Bend 1 4 3 61.83900 -0.00003 + 13 Bend 2 1 3 58.83641 0.00002 + 14 Bend 2 1 4 29.41820 0.00001 + 15 Bend 2 4 3 123.67799 -0.00006 + 16 Bend 2 4 5 118.16100 0.00003 + 17 Bend 3 1 4 29.41820 0.00001 + 18 Bend 3 4 5 118.16100 0.00003 + 19 Bend 4 5 6 120.46338 -0.00000 + 20 Bend 4 5 7 120.46338 -0.00000 + 21 Bend 6 5 7 119.07324 0.00001 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -21350,94 +20411,94 @@ rate(mb/s): 0.00e+00 0.00e+00 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 -0.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -2.00147619 - 2 o 8.0000 0.00000000 -1.12664162 -0.00345403 - 3 o 8.0000 0.00000000 1.12664162 -0.00345403 - 4 c 6.0000 0.00000000 0.00000000 0.59966040 - 5 c 6.0000 0.00000000 0.00000000 2.06954707 - 6 h 1.0000 0.00000000 -0.93553312 2.61980962 - 7 h 1.0000 0.00000000 0.93553312 2.61980962 - + 1 na 11.0000 0.00000000 0.00000000 -2.00145948 + 2 o 8.0000 0.00000000 -1.12665144 -0.00345987 + 3 o 8.0000 0.00000000 1.12665144 -0.00345987 + 4 c 6.0000 0.00000000 0.00000000 0.59965845 + 5 c 6.0000 0.00000000 0.00000000 2.06954442 + 6 h 1.0000 0.00000000 -0.93553139 2.61980941 + 7 h 1.0000 0.00000000 0.93553139 2.61980941 + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 169.0963393433 + Effective nuclear repulsion energy (a.u.) 169.0962139088 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.5432228853 - + 0.0000000000 0.0000000000 -1.5431050529 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.29378 0.11378 - 2 Stretch 1 3 2.29378 0.11378 - 3 Stretch 1 4 2.60114 0.13457 - 4 Stretch 2 4 1.27792 -0.00279 - 5 Stretch 3 4 1.27792 -0.00279 + 1 Stretch 1 2 2.29376 0.11376 + 2 Stretch 1 3 2.29376 0.11376 + 3 Stretch 1 4 2.60112 0.13455 + 4 Stretch 2 4 1.27793 -0.00278 + 5 Stretch 3 4 1.27793 -0.00278 6 Stretch 4 5 1.46989 0.00434 7 Stretch 5 6 1.08536 0.00112 8 Stretch 5 7 1.08536 0.00112 - 9 Bend 1 2 4 88.74335 1.91175 - 10 Bend 1 3 4 88.74335 1.91175 - 11 Bend 1 4 2 61.83894 -0.10246 - 12 Bend 1 4 3 61.83894 -0.10246 - 13 Bend 2 1 3 58.83543 -3.61857 - 14 Bend 2 1 4 29.41771 -1.80929 - 15 Bend 2 4 3 123.67788 -0.20492 - 16 Bend 2 4 5 118.16106 0.10246 - 17 Bend 3 1 4 29.41771 -1.80929 - 18 Bend 3 4 5 118.16106 0.10246 - 19 Bend 4 5 6 120.46322 0.46887 - 20 Bend 4 5 7 120.46322 0.46887 - 21 Bend 6 5 7 119.07356 -0.93773 + 9 Bend 1 2 4 88.74280 1.91120 + 10 Bend 1 3 4 88.74280 1.91120 + 11 Bend 1 4 2 61.83900 -0.10240 + 12 Bend 1 4 3 61.83900 -0.10240 + 13 Bend 2 1 3 58.83641 -3.61759 + 14 Bend 2 1 4 29.41820 -1.80880 + 15 Bend 2 4 3 123.67799 -0.20481 + 16 Bend 2 4 5 118.16100 0.10240 + 17 Bend 3 1 4 29.41820 -1.80880 + 18 Bend 3 4 5 118.16100 0.10240 + 19 Bend 4 5 6 120.46338 0.46902 + 20 Bend 4 5 7 120.46338 0.46902 + 21 Bend 6 5 7 119.07324 -0.93805 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -21449,24 +20510,24 @@ rate(mb/s): 0.00e+00 0.00e+00 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 -0.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 o | 1 na | 4.33461 | 2.29378 - 3 o | 1 na | 4.33461 | 2.29378 - 4 c | 1 na | 4.91544 | 2.60114 - 4 c | 2 o | 2.41491 | 1.27792 - 4 c | 3 o | 2.41491 | 1.27792 + 2 o | 1 na | 4.33458 | 2.29376 + 3 o | 1 na | 4.33458 | 2.29376 + 4 c | 1 na | 4.91540 | 2.60112 + 4 c | 2 o | 2.41493 | 1.27793 + 4 c | 3 o | 2.41493 | 1.27793 5 c | 4 c | 2.77768 | 1.46989 6 h | 5 c | 2.05104 | 1.08536 7 h | 5 c | 2.05104 | 1.08536 @@ -21502,29 +20563,18 @@ rate(mb/s): 0.00e+00 0.00e+00 - Task times cpu: 47.0s wall: 47.0s - - + Task times cpu: 16.8s wall: 16.8s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 6581 6581 5.63e+05 5.07e+04 1.17e+05 0 0 1.27e+04 -number of processes/call 6.00e+11 -1.75e+14 2.76e+11 0.00e+00 0.00e+00 -bytes total: 6.39e+08 1.30e+08 3.04e+08 0.00e+00 0.00e+00 1.02e+05 -bytes remote: 3.83e+08 3.95e+07 1.96e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1110304 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -21533,18 +20583,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 27 57 + maximum number of blocks 27 62 current total bytes 0 0 - maximum total bytes 9085056 25980136 + maximum total bytes 9085040 25980152 maximum total K-bytes 9086 25981 maximum total M-bytes 10 26 - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -21570,27 +20620,28 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 47.0s wall: 47.0s + Total times cpu: 17.0s wall: 17.0s diff --git a/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.out b/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.out index 31287fe054..adeb8adf84 100644 --- a/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.out +++ b/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.out @@ -1,5 +1,6 @@ - argument 1 = cs-ano-uncontr-so.nw - + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -193,26 +194,26 @@ task sodft - - - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2017 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -228,16 +229,17 @@ task sodft Job information --------------- - hostname = kohn - program = ../../../bin/LINUX64/nwchem - date = Wed Sep 20 10:33:43 2017 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 22:32:03 2026 - compiled = Wed_Sep_20_10:10:43_2017 - source = /home/niri/nwchem/nwchem-6.8 - nwchem branch = 6.8 - nwchem revision = 29444 - ga revision = N/A - input = cs-ano-uncontr-so.nw + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.nw prefix = cs-ano-uncontr-so. data base = ./cs-ano-uncontr-so.db status = startup @@ -249,47 +251,47 @@ task sodft Memory information ------------------ - heap = 32767994 doubles = 250.0 Mbytes - stack = 32767999 doubles = 250.0 Mbytes - global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) - total = 131071993 doubles = 1000.0 Mbytes + heap = 32767998 doubles = 250.0 Mbytes + stack = 32767995 doubles = 250.0 Mbytes + global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) + total = 131071993 doubles = 1000.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Cs 55.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + Cs 132.905100 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -298,17 +300,14 @@ task sodft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry Cs 0.00000000 0.00000000 0.00000000 - - library name resolved from: environment - library file name is: - + Basis "ao basis" -> "" (spherical) ----- Cs (Caesium) @@ -316,153 +315,153 @@ task sodft Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.36692484E+11 1.000000 - + 2 S 2.73384968E+10 1.000000 - + 3 S 5.46769936E+09 1.000000 - + 4 S 1.09353987E+09 1.000000 - + 5 S 2.18707974E+08 1.000000 - + 6 S 4.37415949E+07 1.000000 - + 7 S 7.87368734E+06 1.000000 - + 8 S 1.85215565E+06 1.000000 - + 9 S 5.04542030E+05 1.000000 - + 10 S 1.54191073E+05 1.000000 - + 11 S 5.16388627E+04 1.000000 - + 12 S 1.86600284E+04 1.000000 - + 13 S 7.17733645E+03 1.000000 - + 14 S 2.90288968E+03 1.000000 - + 15 S 1.22409014E+03 1.000000 - + 16 S 5.34883231E+02 1.000000 - + 17 S 2.38946336E+02 1.000000 - + 18 S 1.09978553E+02 1.000000 - + 19 S 5.23596680E+01 1.000000 - + 20 S 2.53350581E+01 1.000000 - + 21 S 1.24425921E+01 1.000000 - + 22 S 6.07225684E+00 1.000000 - + 23 S 2.89759660E+00 1.000000 - + 24 S 1.33489028E+00 1.000000 - + 25 S 5.52116560E-01 1.000000 - + 26 S 2.17629200E-01 1.000000 - + 27 S 8.70516800E-02 1.000000 - + 28 S 3.48206700E-02 1.000000 - + 29 S 1.39282700E-02 1.000000 - + 30 S 5.57131000E-03 1.000000 - + 31 S 2.22852000E-03 1.000000 - + 32 P 3.12748924E+06 1.000000 - + 33 P 4.59367446E+05 1.000000 - + 34 P 9.66368075E+04 1.000000 - + 35 P 2.53251102E+04 1.000000 - + 36 P 7.89800768E+03 1.000000 - + 37 P 2.83659436E+03 1.000000 - + 38 P 1.13593879E+03 1.000000 - + 39 P 4.93723904E+02 1.000000 - + 40 P 2.27953266E+02 1.000000 - + 41 P 1.09896427E+02 1.000000 - + 42 P 5.44932110E+01 1.000000 - + 43 P 2.68611892E+01 1.000000 - + 44 P 1.35790489E+01 1.000000 - + 45 P 6.89780504E+00 1.000000 - + 46 P 3.35956284E+00 1.000000 - + 47 P 1.60472212E+00 1.000000 - + 48 P 6.47382360E-01 1.000000 - + 49 P 2.58952940E-01 1.000000 - + 50 P 1.03581180E-01 1.000000 - + 51 P 4.14324700E-02 1.000000 - + 52 P 1.65729900E-02 1.000000 - + 53 P 6.62919000E-03 1.000000 - + 54 D 2.90288968E+03 1.000000 - + 55 D 1.22409014E+03 1.000000 - + 56 D 5.34883231E+02 1.000000 - + 57 D 2.38946336E+02 1.000000 - + 58 D 1.09978553E+02 1.000000 - + 59 D 5.23596680E+01 1.000000 - + 60 D 2.53350581E+01 1.000000 - + 61 D 1.24425921E+01 1.000000 - + 62 D 6.07225684E+00 1.000000 - + 63 D 2.89759660E+00 1.000000 - + 64 D 1.33489028E+00 1.000000 - + 65 D 5.52116560E-01 1.000000 - + 66 D 1.93240800E-01 1.000000 - + 67 D 6.76342800E-02 1.000000 - + 68 D 2.70537100E-02 1.000000 - + 69 F 1.33217200E+00 1.000000 - + 70 F 5.32869000E-01 1.000000 - + 71 F 2.13147000E-01 1.000000 - + 72 F 8.52590000E-02 1.000000 - + 73 G 1.66520000E+00 1.000000 - + 74 G 2.66400000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -473,11 +472,11 @@ task sodft xc_inp: hfexch multiplicative factor not found. - + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -487,20 +486,21 @@ task sodft Cs user specified 74 218 31s22p15d4f2g - + Using Relativistic ZORA Model Potential Approach C. van Wullen, J. Chem. Phys. 109, 392 (1998) C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005) - + Reading Model Potential File: - /home/niri/nwchem/nwchem-6.8/src/basis/libraries/rel-modelpotentials/modbas.4c - + /data/edo/nwchem/nwchem_libstdcpp-error/src/basis/libraries/rel-modelpotentials + /modbas.4c + Caching 1-el integrals - IANGQUAD = 0 - IANGQUAD must be in the range: 1- 29 ; resetting. + IANGQUAD = 0 + IANGQUAD must be in the range: 1- 29 ; resetting. itol2e modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -512,18 +512,18 @@ task sodft Charge : 0 Spin multiplicity: 2 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 218 number of shells: 74 Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -536,9 +536,9 @@ task sodft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-30 @@ -549,14 +549,14 @@ task sodft Performing spin-orbit DFT (SO-DFT) calculations ----------------------------------------------- - + Performing ZORA calculations ---------------------------- - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7553.93062061 Read atomic ZORA corrections from ./cs-ano-uncontr-so.zora_so @@ -564,23 +564,24 @@ task sodft dft_zora_read_so: failed to open ./cs-ano-uncontr-so.zora_so Generating atomic ZORA corrections ---------------------------------- - + + Local filesystem for scratch_dir Grid_pts file = ./cs-ano-uncontr-so.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 766089 + Max. records in memory = 24 Max. recs in file = 3148778 Grid integrated density: 55.000000000000 Requested integration accuracy: 0.10E-19 Wrote atomic ZORA corrections to ./cs-ano-uncontr-so.zora_so - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7553.93062061 - + Non-variational initial energy ------------------------------ @@ -588,4244 +589,4244 @@ task sodft 1-e energy = -10356.411595 2-e energy = 2802.516633 HOMO = -0.053386 - LUMO = 0.004552 - - Time prior to 1st pass: 13.1 + LUMO = 0.004551 + + Time prior to 1st pass: 8.1 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.46 32462106 + Heap Space remaining (MW): 32.46 32462110 Stack Space remaining (MW): 32.38 32381964 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7845.2994575221 -7.85D+03 5.16D-03 5.72D+06 21.2 + d= 0,ls=0.0,diis 1 -7845.2994671333 -7.85D+03 5.16D-03 5.72D+06 11.0 4.98D-03 5.72D+06 - d= 0,ls=0.0,diis 2 -7911.8194084020 -6.65D+01 1.20D-03 4.42D+01 41.0 + d= 0,ls=0.0,diis 2 -7911.8194276145 -6.65D+01 1.20D-03 4.42D+01 18.4 1.02D-03 4.42D+01 - d= 0,ls=0.0,diis 3 -7911.9600307307 -1.41D-01 9.25D-04 2.27D+00 62.3 + d= 0,ls=0.0,diis 3 -7911.9600489262 -1.41D-01 9.25D-04 2.27D+00 25.6 8.14D-04 2.27D+00 - d= 0,ls=0.0,diis 4 -7911.9883805225 -2.83D-02 2.80D-04 8.38D-02 84.9 + d= 0,ls=0.0,diis 4 -7911.9883983436 -2.83D-02 2.80D-04 8.38D-02 32.8 1.89D-04 8.38D-02 - d= 0,ls=0.0,diis 5 -7911.9904801666 -2.10D-03 1.39D-04 5.30D-04 107.7 + d= 0,ls=0.0,diis 5 -7911.9904979970 -2.10D-03 1.39D-04 5.30D-04 40.2 2.97D-05 5.30D-04 - d= 0,ls=0.0,diis 6 -7911.9905242737 -4.41D-05 1.06D-04 4.26D-06 131.1 + d= 0,ls=0.0,diis 6 -7911.9905421182 -4.41D-05 1.06D-04 4.26D-06 47.6 3.85D-06 4.26D-06 - d= 0,ls=0.0,diis 7 -7911.9905340510 -9.78D-06 8.37D-05 6.97D-07 154.8 + d= 0,ls=0.0,diis 7 -7911.9905519017 -9.78D-06 8.37D-05 6.97D-07 54.9 2.52D-06 6.97D-07 - d= 0,ls=0.0,diis 8 -7911.9905369328 -2.88D-06 1.98D-05 2.96D-08 178.4 + d= 0,ls=0.0,diis 8 -7911.9905547850 -2.88D-06 1.98D-05 2.96D-08 62.2 3.86D-07 2.96D-08 Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 9 -7911.9905370465 -1.14D-07 1.13D-06 2.55D-10 202.1 - 1.61D-08 2.55D-10 - d= 0,ls=0.0,diis 10 -7911.9905370469 -4.39D-10 6.68D-08 3.45D-12 225.9 - 3.46D-09 3.45D-12 - d= 0,ls=0.0,diis 11 -7911.9905370469 4.18D-11 9.90D-09 2.41D-13 249.4 - 9.05D-10 2.41D-13 + d= 0,ls=0.0,diis 9 -7911.9905548987 -1.14D-07 1.12D-06 2.80D-10 69.6 + 1.65D-08 2.80D-10 + d= 0,ls=0.0,diis 10 -7911.9905548991 -4.27D-10 7.14D-08 1.12D-11 76.8 + 4.20D-09 1.12D-11 + d= 0,ls=0.0,diis 11 -7911.9905548991 -9.09D-12 9.31D-09 1.18D-11 84.0 + 2.59D-09 1.18D-11 zoraso: enough mem for repl - Total SO-DFT energy = -7911.990537046903 - One electron energy = -10770.488808208853 - Coulomb energy = 3049.685881595843 - Exchange-Corr. energy = -191.187610433892 + Total SO-DFT energy = -7911.990554899179 + One electron energy = -10770.488825202934 + Coulomb energy = 3049.685880977253 + Exchange-Corr. energy = -191.187610673498 Nuclear repulsion energy = 0.000000000000 - Scaling correction = 129.486467371807 + Scaling correction = 129.486469606157 Numeric. integr. density = 0.000000000000 - Total iterative time = 257.6s - + Total iterative time = 82.9s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.328250D+03 - MO Center= -1.1D-16, -2.3D-16, 7.7D-17, r^2= 1.5D-04 + MO Center= -1.5D-15, -2.8D-15, -1.1D-14, r^2= 2.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.277302 0.219820 1 Cs s 15 0.257837 0.204390 1 Cs s - 14 0.147616 0.117017 1 Cs s 17 0.115600 0.091638 1 Cs s - 13 0.066693 0.052868 1 Cs s 12 0.026843 0.021279 1 Cs s - + 16 0.353861 -0.000000 1 Cs s 15 0.329021 0.000000 1 Cs s + 14 0.188371 -0.000000 1 Cs s 17 0.147515 -0.000000 1 Cs s + 13 0.085106 0.000000 1 Cs s 12 0.034254 -0.000000 1 Cs s + Vector 2 Occ=1.000000D+00 E=-1.328249D+03 - MO Center= 6.1D-25, -4.1D-26, -1.8D-24, r^2= 1.0D-20 + MO Center= -5.4D-22, 3.1D-21, 8.7D-22, r^2= 1.2D-16 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 234 0.353861 0.000206 1 Cs s 233 0.329021 0.000192 1 Cs s - 232 0.188371 0.000110 1 Cs s 235 0.147516 0.000086 1 Cs s - 231 0.085106 0.000050 1 Cs s 230 0.034254 0.000020 1 Cs s - + 234 -0.340745 -0.095449 1 Cs s 233 -0.316826 -0.088749 1 Cs s + 232 -0.181389 -0.050810 1 Cs s 235 -0.142048 -0.039790 1 Cs s + 231 -0.081952 -0.022956 1 Cs s 230 -0.032984 -0.009240 1 Cs s + Vector 3 Occ=1.000000D+00 E=-2.121779D+02 - MO Center= -8.0D-14, -6.4D-14, 2.2D-14, r^2= 1.2D-03 + MO Center= 3.5D-13, -9.0D-14, -1.4D-12, r^2= 4.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 19 0.321498 -0.494309 1 Cs s 18 0.226645 -0.348472 1 Cs s - 16 -0.117700 0.180966 1 Cs s 20 0.091033 -0.139966 1 Cs s - 15 -0.079997 0.122997 1 Cs s 17 -0.045113 0.069362 1 Cs s - 14 -0.039019 0.059992 1 Cs s 13 -0.016349 0.025138 1 Cs s - + 19 0.589663 0.000000 1 Cs s 18 0.415693 -0.000000 1 Cs s + 16 -0.215874 0.000000 1 Cs s 20 0.166965 -0.000000 1 Cs s + 15 -0.146723 -0.000000 1 Cs s 17 -0.082742 0.000000 1 Cs s + 14 -0.071564 0.000000 1 Cs s 13 -0.029987 -0.000000 1 Cs s + Vector 4 Occ=1.000000D+00 E=-2.121776D+02 - MO Center= 1.9D-23, -1.5D-25, -2.2D-23, r^2= 1.8D-21 + MO Center= -4.4D-23, -5.7D-24, -1.6D-22, r^2= 3.6D-21 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 237 0.588930 0.029425 1 Cs s 236 0.415171 0.020744 1 Cs s - 234 -0.215605 -0.010773 1 Cs s 238 0.166759 0.008332 1 Cs s - 233 -0.146540 -0.007322 1 Cs s 235 -0.082639 -0.004129 1 Cs s - 232 -0.071475 -0.003571 1 Cs s 231 -0.029949 -0.001496 1 Cs s - + 237 -0.413585 -0.420299 1 Cs s 236 -0.291561 -0.296293 1 Cs s + 234 0.151412 0.153870 1 Cs s 238 -0.117109 -0.119010 1 Cs s + 233 0.102910 0.104581 1 Cs s 235 0.058035 0.058977 1 Cs s + 232 0.050194 0.051009 1 Cs s 231 0.021032 0.021374 1 Cs s + Vector 5 Occ=1.000000D+00 E=-1.991782D+02 - MO Center= -7.0D-14, -2.5D-15, -7.4D-16, r^2= 1.0D-03 + MO Center= -2.2D-15, 7.7D-14, -9.3D-14, r^2= 1.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 -0.002066 0.217693 1 Cs py 59 -0.217693 -0.002066 1 Cs px - 279 0.217692 0.002066 1 Cs pz 57 -0.001501 0.158155 1 Cs py - 56 -0.158155 -0.001501 1 Cs px 276 0.158154 0.001501 1 Cs pz - 63 -0.001474 0.155306 1 Cs py 62 -0.155306 -0.001474 1 Cs px - 282 0.155306 0.001474 1 Cs pz 54 -0.000732 0.077173 1 Cs py - + 59 0.031997 0.215339 1 Cs px 60 0.215339 -0.031997 1 Cs py + 279 -0.031997 -0.215338 1 Cs pz 57 0.156444 -0.023246 1 Cs py + 56 0.023246 0.156444 1 Cs px 276 -0.023246 -0.156443 1 Cs pz + 63 0.153627 -0.022827 1 Cs py 62 0.022827 0.153627 1 Cs px + 282 -0.022827 -0.153626 1 Cs pz 53 0.011343 0.076339 1 Cs px + Vector 6 Occ=1.000000D+00 E=-1.991782D+02 - MO Center= -2.1D-17, 3.3D-17, -6.4D-16, r^2= 5.9D-06 + MO Center= 5.5D-13, -3.1D-13, 8.5D-13, r^2= 1.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 61 -0.016628 -0.217068 1 Cs pz 278 0.217066 -0.016628 1 Cs py - 277 -0.016628 -0.217066 1 Cs px 58 -0.012080 -0.157700 1 Cs pz - 275 0.157699 -0.012080 1 Cs py 274 -0.012080 -0.157699 1 Cs px - 64 -0.011863 -0.154860 1 Cs pz 281 0.154859 -0.011863 1 Cs py - 280 -0.011863 -0.154859 1 Cs px 55 -0.005895 -0.076952 1 Cs pz - + 61 0.216926 0.018380 1 Cs pz 277 0.216925 0.018380 1 Cs px + 278 -0.018380 0.216925 1 Cs py 58 0.157598 0.013353 1 Cs pz + 274 0.157597 0.013353 1 Cs px 275 -0.013353 0.157597 1 Cs py + 64 0.154759 0.013113 1 Cs pz 280 0.154758 0.013113 1 Cs px + 281 -0.013113 0.154758 1 Cs py 55 0.076901 0.006516 1 Cs pz + Vector 7 Occ=1.000000D+00 E=-1.861405D+02 - MO Center= 1.4D-13, -9.0D-14, -1.5D-15, r^2= 1.7D-03 + MO Center= 2.3D-13, -2.0D-12, 3.2D-13, r^2= 1.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 -0.146263 0.224547 1 Cs py 59 0.224547 0.146263 1 Cs px - 63 -0.115142 0.176769 1 Cs py 62 0.176769 0.115142 1 Cs px - 57 -0.097875 0.150260 1 Cs py 56 0.150260 0.097875 1 Cs px - 54 -0.043554 0.066865 1 Cs py 53 0.066865 0.043554 1 Cs px - 66 -0.033235 0.051022 1 Cs py 65 0.051022 0.033235 1 Cs px - + 60 -0.234356 -0.129967 1 Cs py 59 -0.129965 0.234357 1 Cs px + 63 -0.184491 -0.102313 1 Cs py 62 -0.102312 0.184491 1 Cs px + 57 -0.156824 -0.086970 1 Cs py 56 -0.086969 0.156824 1 Cs px + 54 -0.069787 -0.038701 1 Cs py 53 -0.038701 0.069787 1 Cs px + 66 -0.053251 -0.029532 1 Cs py 65 -0.029531 0.053252 1 Cs px + Vector 8 Occ=1.000000D+00 E=-1.861405D+02 - MO Center= 3.9D-17, 6.7D-17, -1.6D-16, r^2= 8.6D-06 + MO Center= -8.2D-13, 2.6D-13, 1.4D-12, r^2= 2.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 61 0.019152 -0.308845 1 Cs pz 64 0.015077 -0.243130 1 Cs pz - 58 0.012816 -0.206669 1 Cs pz 278 -0.154423 -0.009576 1 Cs py - 277 -0.009576 0.154423 1 Cs px 281 -0.121566 -0.007538 1 Cs py - 280 -0.007538 0.121566 1 Cs px 275 -0.103335 -0.006408 1 Cs py - 274 -0.006408 0.103335 1 Cs px 55 0.005703 -0.091968 1 Cs pz - + 61 -0.309055 -0.015386 1 Cs pz 64 -0.243296 -0.012112 1 Cs pz + 58 -0.206810 -0.010296 1 Cs pz 278 -0.007692 0.154529 1 Cs py + 277 0.154528 0.007694 1 Cs px 281 -0.006056 0.121649 1 Cs py + 280 0.121648 0.006057 1 Cs px 275 -0.005148 0.103406 1 Cs py + 274 0.103405 0.005148 1 Cs px 55 -0.092030 -0.004582 1 Cs pz + Vector 9 Occ=1.000000D+00 E=-1.861404D+02 - MO Center= 2.7D-14, -9.1D-16, 1.3D-16, r^2= 5.6D-04 + MO Center= -2.1D-13, 9.8D-14, -1.2D-13, r^2= 5.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 279 -0.309434 -0.001728 1 Cs pz 282 -0.243595 -0.001360 1 Cs pz - 276 -0.207064 -0.001156 1 Cs pz 59 -0.154716 -0.000864 1 Cs px - 60 -0.000864 0.154716 1 Cs py 62 -0.121796 -0.000680 1 Cs px - 63 -0.000680 0.121796 1 Cs py 56 -0.103531 -0.000578 1 Cs px - 57 -0.000578 0.103531 1 Cs py 273 -0.092143 -0.000515 1 Cs pz - + 279 -0.308574 -0.023124 1 Cs pz 282 -0.242917 -0.018204 1 Cs pz + 276 -0.206488 -0.015474 1 Cs pz 59 -0.154287 -0.011561 1 Cs px + 60 -0.011563 0.154285 1 Cs py 62 -0.121458 -0.009101 1 Cs px + 63 -0.009103 0.121457 1 Cs py 56 -0.103244 -0.007736 1 Cs px + 57 -0.007738 0.103243 1 Cs py 273 -0.091887 -0.006886 1 Cs pz + Vector 10 Occ=1.000000D+00 E=-1.861404D+02 - MO Center= 6.0D-26, 4.6D-24, -5.3D-24, r^2= 9.9D-19 + MO Center= 1.8D-18, -3.8D-19, 1.9D-18, r^2= 3.5D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 277 -0.010916 0.267759 1 Cs px 278 0.267759 0.010916 1 Cs py - 280 -0.008594 0.210787 1 Cs px 281 0.210787 0.008594 1 Cs py - 274 -0.007305 0.179176 1 Cs px 275 0.179176 0.007305 1 Cs py - 271 -0.003251 0.079733 1 Cs px 272 0.079733 0.003251 1 Cs py - 283 -0.002480 0.060841 1 Cs px 284 0.060841 0.002480 1 Cs py - + 277 0.100067 -0.248598 1 Cs px 278 -0.248598 -0.100066 1 Cs py + 280 0.078776 -0.195702 1 Cs px 281 -0.195702 -0.078775 1 Cs py + 274 0.066962 -0.166354 1 Cs px 275 -0.166354 -0.066961 1 Cs py + 271 0.029798 -0.074027 1 Cs px 272 -0.074027 -0.029798 1 Cs py + 283 0.022738 -0.056487 1 Cs px 284 -0.056487 -0.022737 1 Cs py + Vector 11 Occ=1.000000D+00 E=-4.574838D+01 - MO Center= 4.5D-14, 1.6D-13, 1.3D-13, r^2= 1.1D-02 + MO Center= 2.2D-11, 7.4D-12, -4.3D-11, r^2= 2.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 21 -0.551573 -0.687555 1 Cs s 19 0.384461 0.479245 1 Cs s - 22 -0.248496 -0.309759 1 Cs s 18 0.184820 0.230385 1 Cs s - 16 -0.066345 -0.082701 1 Cs s 15 -0.042881 -0.053453 1 Cs s - 17 -0.027195 -0.033899 1 Cs s 14 -0.020412 -0.025444 1 Cs s - + 21 0.881456 -0.000000 1 Cs s 19 -0.614399 -0.000000 1 Cs s + 22 0.397116 0.000000 1 Cs s 18 -0.295357 0.000000 1 Cs s + 16 0.106024 0.000000 1 Cs s 15 0.068527 0.000000 1 Cs s + 17 0.043459 -0.000000 1 Cs s 14 0.032620 -0.000000 1 Cs s + Vector 12 Occ=1.000000D+00 E=-4.574776D+01 - MO Center= 1.3D-21, -7.7D-21, 8.5D-21, r^2= 1.8D-18 + MO Center= 7.4D-18, -1.7D-17, -3.5D-18, r^2= 1.6D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 239 0.144553 -0.869511 1 Cs s 237 -0.100755 0.606058 1 Cs s - 240 0.065129 -0.391761 1 Cs s 236 -0.048436 0.291353 1 Cs s - 234 0.017387 -0.104587 1 Cs s 233 0.011238 -0.067598 1 Cs s - 235 0.007127 -0.042871 1 Cs s 232 0.005349 -0.032178 1 Cs s - + 239 -0.880092 0.048815 1 Cs s 237 0.613433 -0.034024 1 Cs s + 240 -0.396528 0.021994 1 Cs s 236 0.294898 -0.016357 1 Cs s + 234 -0.105859 0.005872 1 Cs s 233 -0.068421 0.003795 1 Cs s + 235 -0.043393 0.002407 1 Cs s 232 -0.032569 0.001806 1 Cs s + Vector 13 Occ=1.000000D+00 E=-4.025550D+01 - MO Center= -8.7D-13, -1.6D-13, -1.5D-13, r^2= 9.0D-03 + MO Center= -5.7D-11, 3.1D-11, -1.4D-11, r^2= 9.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 68 -0.313638 -0.063711 1 Cs px 69 -0.063711 0.313638 1 Cs py - 288 0.313624 0.063709 1 Cs pz 65 -0.184441 -0.037467 1 Cs px - 66 -0.037467 0.184441 1 Cs py 285 0.184428 0.037464 1 Cs pz - 72 -0.027294 0.134364 1 Cs py 71 -0.134364 -0.027294 1 Cs px - 291 0.134351 0.027292 1 Cs pz 59 0.118764 0.024125 1 Cs px - + 69 0.053084 -0.315610 1 Cs py 68 0.315610 0.053084 1 Cs px + 288 -0.315596 -0.053082 1 Cs pz 66 0.031217 -0.185601 1 Cs py + 65 0.185601 0.031217 1 Cs px 285 -0.185587 -0.031215 1 Cs pz + 72 0.022742 -0.135209 1 Cs py 71 0.135209 0.022742 1 Cs px + 291 -0.135196 -0.022739 1 Cs pz 60 -0.020101 0.119511 1 Cs py + Vector 14 Occ=1.000000D+00 E=-4.025544D+01 - MO Center= -4.0D-14, 1.1D-13, -8.1D-13, r^2= 8.7D-03 + MO Center= 2.2D-11, 1.8D-11, 1.1D-11, r^2= 9.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 -0.314666 -0.058461 1 Cs pz 287 0.058458 -0.314652 1 Cs py - 286 -0.314652 -0.058458 1 Cs px 67 -0.185045 -0.034379 1 Cs pz - 284 0.034376 -0.185031 1 Cs py 283 -0.185031 -0.034376 1 Cs px - 73 -0.134805 -0.025045 1 Cs pz 290 0.025043 -0.134792 1 Cs py - 289 -0.134792 -0.025043 1 Cs px 61 0.119153 0.022137 1 Cs pz - + 70 -0.319968 -0.007259 1 Cs pz 287 0.007259 -0.319954 1 Cs py + 286 -0.319954 -0.007259 1 Cs px 67 -0.188163 -0.004269 1 Cs pz + 284 0.004268 -0.188149 1 Cs py 283 -0.188149 -0.004268 1 Cs px + 73 -0.137077 -0.003110 1 Cs pz 289 -0.137063 -0.003109 1 Cs px + 290 0.003109 -0.137063 1 Cs py 61 0.121161 0.002749 1 Cs pz + Vector 15 Occ=1.000000D+00 E=-3.769190D+01 - MO Center= -1.1D-13, 3.6D-13, -3.6D-14, r^2= 1.5D-02 + MO Center= 1.5D-10, -1.4D-10, 2.8D-11, r^2= 1.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 68 0.196506 0.348631 1 Cs px 69 -0.348631 0.196506 1 Cs py - 65 0.096414 0.171053 1 Cs px 66 -0.171053 0.096414 1 Cs py - 71 0.096195 0.170665 1 Cs px 72 -0.170665 0.096195 1 Cs py - 59 -0.074657 -0.132452 1 Cs px 60 0.132452 -0.074657 1 Cs py - 56 -0.046612 -0.082697 1 Cs px 57 0.082697 -0.046612 1 Cs py - + 68 0.376161 -0.136607 1 Cs px 69 0.136606 0.376161 1 Cs py + 65 0.184560 -0.067025 1 Cs px 66 0.067025 0.184560 1 Cs py + 71 0.184141 -0.066873 1 Cs px 72 0.066872 0.184141 1 Cs py + 59 -0.142911 0.051900 1 Cs px 60 -0.051900 -0.142911 1 Cs py + 56 -0.089227 0.032404 1 Cs px 57 -0.032404 -0.089227 1 Cs py + Vector 16 Occ=1.000000D+00 E=-3.769185D+01 - MO Center= 6.7D-15, -2.1D-13, 3.5D-13, r^2= 1.9D-02 + MO Center= -5.7D-11, -5.0D-11, 1.7D-12, r^2= 1.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 0.452920 0.091647 1 Cs pz 287 0.045828 -0.226480 1 Cs py - 286 -0.226480 -0.045828 1 Cs px 67 0.222221 0.044966 1 Cs pz - 73 0.221717 0.044864 1 Cs pz 61 -0.172073 -0.034819 1 Cs pz - 284 0.022484 -0.111116 1 Cs py 283 -0.111116 -0.022484 1 Cs px - 290 0.022433 -0.110861 1 Cs py 289 -0.110861 -0.022433 1 Cs px - + 70 0.461911 0.013182 1 Cs pz 287 0.006592 -0.230976 1 Cs py + 286 -0.230975 -0.006592 1 Cs px 67 0.226632 0.006468 1 Cs pz + 73 0.226119 0.006453 1 Cs pz 61 -0.175489 -0.005008 1 Cs pz + 284 0.003234 -0.113322 1 Cs py 283 -0.113322 -0.003234 1 Cs px + 290 0.003227 -0.113062 1 Cs py 289 -0.113062 -0.003227 1 Cs px + Vector 17 Occ=1.000000D+00 E=-3.769180D+01 - MO Center= -2.0D-13, -1.2D-13, 5.8D-15, r^2= 4.8D-03 + MO Center= 1.7D-11, -7.8D-11, 1.1D-11, r^2= 4.8D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 288 0.374085 0.271338 1 Cs pz 69 0.135657 -0.187026 1 Cs py - 68 0.187026 0.135657 1 Cs px 285 0.183534 0.133124 1 Cs pz - 291 0.183114 0.132820 1 Cs pz 279 -0.142119 -0.103085 1 Cs pz - 66 0.066559 -0.091762 1 Cs py 65 0.091762 0.066559 1 Cs px - 72 0.066408 -0.091555 1 Cs py 71 0.091555 0.066408 1 Cs px - + 288 0.280100 0.367570 1 Cs pz 69 0.183770 -0.140037 1 Cs py + 68 0.140038 0.183769 1 Cs px 285 0.137423 0.180338 1 Cs pz + 291 0.137109 0.179925 1 Cs pz 279 -0.106413 -0.139644 1 Cs pz + 66 0.090164 -0.068708 1 Cs py 65 0.068708 0.090164 1 Cs px + 72 0.089961 -0.068552 1 Cs py 71 0.068553 0.089960 1 Cs px + Vector 18 Occ=1.000000D+00 E=-3.769175D+01 - MO Center= 1.1D-22, 1.0D-21, 2.3D-22, r^2= 1.7D-19 + MO Center= -6.7D-17, -2.6D-16, 3.9D-17, r^2= 5.6D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 286 0.396817 0.051985 1 Cs px 287 0.051985 -0.396817 1 Cs py - 283 0.194686 0.025505 1 Cs px 284 0.025505 -0.194686 1 Cs py - 289 0.194242 0.025447 1 Cs px 290 0.025447 -0.194242 1 Cs py - 277 -0.150756 -0.019750 1 Cs px 278 -0.019750 0.150756 1 Cs py - 274 -0.094125 -0.012331 1 Cs px 275 -0.012331 0.094125 1 Cs py - + 286 -0.108528 0.385212 1 Cs px 287 0.385211 0.108528 1 Cs py + 283 -0.053246 0.188993 1 Cs px 284 0.188992 0.053246 1 Cs py + 289 -0.053125 0.188561 1 Cs px 290 0.188561 0.053125 1 Cs py + 277 0.041231 -0.146347 1 Cs px 278 -0.146346 -0.041231 1 Cs py + 274 0.025743 -0.091372 1 Cs px 275 -0.091372 -0.025743 1 Cs py + Vector 19 Occ=1.000000D+00 E=-2.812539D+01 - MO Center= 8.8D-14, -1.3D-14, 3.3D-15, r^2= 9.7D-03 + MO Center= -1.2D-10, 2.2D-10, -1.1D-11, r^2= 9.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 128 0.191486 0.148503 1 Cs d -2 132 -0.148503 0.191486 1 Cs d 2 - 133 0.174010 0.134950 1 Cs d -2 137 -0.134950 0.174010 1 Cs d 2 - 123 0.116965 0.090710 1 Cs d -2 127 -0.090710 0.116965 1 Cs d 2 - 347 -0.095727 -0.074239 1 Cs d -1 349 -0.074239 0.095727 1 Cs d 1 - 352 -0.086991 -0.067464 1 Cs d -1 354 -0.067464 0.086991 1 Cs d 1 - + 132 0.221253 -0.096770 1 Cs d 2 128 -0.096770 -0.221253 1 Cs d -2 + 137 0.201060 -0.087938 1 Cs d 2 133 -0.087938 -0.201060 1 Cs d -2 + 127 0.135147 -0.059110 1 Cs d 2 123 -0.059110 -0.135147 1 Cs d -2 + 349 0.110761 -0.048377 1 Cs d 1 347 0.048377 0.110454 1 Cs d -1 + 354 0.100653 -0.043962 1 Cs d 1 352 0.043962 0.100374 1 Cs d -1 + Vector 20 Occ=1.000000D+00 E=-2.812537D+01 - MO Center= 6.1D-14, 4.7D-15, 2.3D-14, r^2= 7.3D-03 + MO Center= 5.3D-12, 7.1D-11, -3.0D-11, r^2= 7.3D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 348 0.242288 0.000822 1 Cs d 0 353 0.220177 0.000747 1 Cs d 0 - 129 -0.000712 0.209863 1 Cs d -1 131 0.209863 0.000712 1 Cs d 1 - 134 -0.000647 0.190711 1 Cs d -1 136 0.190711 0.000647 1 Cs d 1 - 343 0.147996 0.000502 1 Cs d 0 124 -0.000435 0.128190 1 Cs d -1 - 126 0.128190 0.000435 1 Cs d 1 358 0.079569 0.000270 1 Cs d 0 - + 348 -0.009017 -0.241294 1 Cs d 0 353 -0.008194 -0.219273 1 Cs d 0 + 129 0.209031 -0.007828 1 Cs d -1 131 -0.007792 -0.208973 1 Cs d 1 + 134 0.189954 -0.007114 1 Cs d -1 136 -0.007081 -0.189902 1 Cs d 1 + 343 -0.005508 -0.147389 1 Cs d 0 124 0.127682 -0.004782 1 Cs d -1 + 126 -0.004760 -0.127647 1 Cs d 1 358 -0.002961 -0.079243 1 Cs d 0 + Vector 21 Occ=1.000000D+00 E=-2.812535D+01 - MO Center= -1.5D-14, -9.7D-15, -1.6D-14, r^2= 6.0D-03 + MO Center= -1.2D-12, 6.4D-14, 1.2D-11, r^2= 9.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 -0.191245 -0.148840 1 Cs d 0 135 -0.173792 -0.135257 1 Cs d 0 - 349 0.165595 0.128878 1 Cs d 1 347 0.128878 -0.165595 1 Cs d -1 - 354 0.150483 0.117116 1 Cs d 1 352 0.117116 -0.150483 1 Cs d -1 - 125 -0.116817 -0.090916 1 Cs d 0 344 0.101150 0.078722 1 Cs d 1 - 342 0.078722 -0.101150 1 Cs d -1 140 -0.062810 -0.048883 1 Cs d 0 - + 130 0.242339 0.000062 1 Cs d 0 135 0.220222 0.000056 1 Cs d 0 + 347 -0.000020 0.209912 1 Cs d -1 349 -0.209760 -0.000087 1 Cs d 1 + 352 -0.000019 0.190756 1 Cs d -1 354 -0.190617 -0.000079 1 Cs d 1 + 125 0.148027 0.000038 1 Cs d 0 342 -0.000012 0.128220 1 Cs d -1 + 344 -0.128127 -0.000053 1 Cs d 1 140 0.079590 0.000020 1 Cs d 0 + Vector 22 Occ=1.000000D+00 E=-2.812533D+01 - MO Center= -3.6D-14, -6.4D-16, -5.8D-14, r^2= 2.4D-03 + MO Center= 3.9D-11, -6.2D-11, 3.3D-12, r^2= 2.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 346 -0.000496 -0.242305 1 Cs d -2 350 -0.242305 0.000496 1 Cs d 2 - 351 -0.000450 -0.220193 1 Cs d -2 355 -0.220193 0.000450 1 Cs d 2 - 341 -0.000303 -0.148007 1 Cs d -2 345 -0.148007 0.000303 1 Cs d 2 - 131 0.121173 -0.000248 1 Cs d 1 129 -0.000248 -0.121173 1 Cs d -1 - 136 0.110115 -0.000225 1 Cs d 1 134 -0.000225 -0.110115 1 Cs d -1 - + 350 -0.128600 -0.205357 1 Cs d 2 346 0.205357 -0.128600 1 Cs d -2 + 351 0.186616 -0.116864 1 Cs d -2 355 -0.116864 -0.186616 1 Cs d 2 + 341 0.125438 -0.078553 1 Cs d -2 345 -0.078553 -0.125438 1 Cs d 2 + 131 0.064318 0.102872 1 Cs d 1 129 0.102520 -0.064305 1 Cs d -1 + 136 0.058448 0.093484 1 Cs d 1 134 0.093164 -0.058436 1 Cs d -1 + Vector 23 Occ=1.000000D+00 E=-2.758490D+01 - MO Center= -1.7D-13, 7.6D-15, 5.8D-15, r^2= 1.2D-02 + MO Center= -4.6D-12, -1.3D-12, -1.8D-13, r^2= 1.2D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 128 -0.251590 -0.096235 1 Cs d -2 132 -0.096235 0.251590 1 Cs d 2 - 133 -0.234079 -0.089537 1 Cs d -2 137 -0.089537 0.234079 1 Cs d 2 - 123 -0.150788 -0.057678 1 Cs d -2 127 -0.057678 0.150788 1 Cs d 2 - 138 -0.087083 -0.033310 1 Cs d -2 142 -0.033310 0.087083 1 Cs d 2 - 118 -0.059283 -0.022676 1 Cs d -2 122 -0.022676 0.059283 1 Cs d 2 - + 132 0.223806 -0.149899 1 Cs d 2 128 0.149900 0.223805 1 Cs d -2 + 137 0.208229 -0.139466 1 Cs d 2 133 0.139467 0.208228 1 Cs d -2 + 127 0.134136 -0.089840 1 Cs d 2 123 0.089841 0.134135 1 Cs d -2 + 142 0.077467 -0.051885 1 Cs d 2 138 0.051885 0.077466 1 Cs d -2 + 122 0.052737 -0.035321 1 Cs d 2 118 0.035322 0.052736 1 Cs d -2 + Vector 24 Occ=1.000000D+00 E=-2.758488D+01 - MO Center= -1.4D-13, 3.0D-15, 1.0D-13, r^2= 9.9D-03 + MO Center= -3.5D-13, 2.1D-13, 5.4D-12, r^2= 9.9D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 131 -0.240921 0.000463 1 Cs d 1 129 0.000463 0.240921 1 Cs d -1 - 136 -0.224152 0.000430 1 Cs d 1 134 0.000430 0.224152 1 Cs d -1 - 126 -0.144393 0.000277 1 Cs d 1 124 0.000277 0.144393 1 Cs d -1 - 346 -0.000231 -0.120481 1 Cs d -2 350 -0.120481 0.000231 1 Cs d 2 - 351 -0.000215 -0.112096 1 Cs d -2 355 -0.112096 0.000215 1 Cs d 2 - + 129 -0.160453 0.179725 1 Cs d -1 131 -0.179717 -0.160439 1 Cs d 1 + 134 -0.149285 0.167216 1 Cs d -1 136 -0.167208 -0.149273 1 Cs d 1 + 124 -0.096166 0.107716 1 Cs d -1 126 -0.107711 -0.096157 1 Cs d 1 + 346 0.080227 -0.089893 1 Cs d -2 350 -0.089859 -0.080247 1 Cs d 2 + 351 0.074643 -0.083637 1 Cs d -2 355 -0.083605 -0.074662 1 Cs d 2 + Vector 25 Occ=1.000000D+00 E=-2.758486D+01 - MO Center= -2.7D-14, -8.4D-15, 2.2D-13, r^2= 1.1D-02 + MO Center= -5.1D-13, -3.7D-13, 1.1D-11, r^2= 1.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 0.249402 0.157661 1 Cs d 0 135 0.232044 0.146688 1 Cs d 0 - 125 0.149476 0.094493 1 Cs d 0 347 0.091042 -0.144017 1 Cs d -1 - 349 0.144017 0.091042 1 Cs d 1 352 0.084705 -0.133994 1 Cs d -1 - 354 0.133994 0.084705 1 Cs d 1 140 0.086326 0.054572 1 Cs d 0 - 342 0.054565 -0.086315 1 Cs d -1 344 0.086315 0.054565 1 Cs d 1 - + 130 -0.295031 -0.001783 1 Cs d 0 135 -0.274497 -0.001659 1 Cs d 0 + 125 -0.176824 -0.001069 1 Cs d 0 347 -0.001240 0.171097 1 Cs d -1 + 349 -0.169634 -0.000819 1 Cs d 1 352 -0.001154 0.159189 1 Cs d -1 + 354 -0.157829 -0.000762 1 Cs d 1 342 -0.000743 0.102545 1 Cs d -1 + 140 -0.102120 -0.000617 1 Cs d 0 344 -0.101669 -0.000491 1 Cs d 1 + Vector 26 Occ=1.000000D+00 E=-2.758484D+01 - MO Center= 3.8D-14, 3.3D-15, 1.4D-13, r^2= 5.0D-03 + MO Center= -1.1D-12, -1.8D-12, 2.2D-12, r^2= 5.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 348 0.295095 0.001033 1 Cs d 0 353 0.274558 0.000961 1 Cs d 0 - 343 0.176862 0.000619 1 Cs d 0 129 0.000596 -0.170344 1 Cs d -1 - 131 -0.170344 -0.000596 1 Cs d 1 134 0.000555 -0.158488 1 Cs d -1 - 136 -0.158488 -0.000555 1 Cs d 1 358 0.102137 0.000357 1 Cs d 0 - 124 0.000357 -0.102094 1 Cs d -1 126 -0.102094 -0.000357 1 Cs d 1 - + 348 0.183911 0.230767 1 Cs d 0 353 0.171112 0.214706 1 Cs d 0 + 343 0.110225 0.138308 1 Cs d 0 131 -0.106169 -0.133214 1 Cs d 1 + 129 0.133207 -0.106157 1 Cs d -1 136 -0.098779 -0.123942 1 Cs d 1 + 134 0.123936 -0.098769 1 Cs d -1 358 0.063655 0.079872 1 Cs d 0 + 126 -0.063631 -0.079840 1 Cs d 1 124 0.079836 -0.063624 1 Cs d -1 + Vector 27 Occ=1.000000D+00 E=-2.758483D+01 - MO Center= 2.0D-14, -2.6D-15, 2.6D-15, r^2= 2.5D-03 + MO Center= -9.1D-13, 1.1D-13, -3.2D-13, r^2= 2.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 349 0.072843 -0.229662 1 Cs d 1 347 0.229662 0.072843 1 Cs d -1 - 354 0.067774 -0.213679 1 Cs d 1 352 0.213679 0.067774 1 Cs d -1 - 344 0.043658 -0.137646 1 Cs d 1 342 0.137646 0.043658 1 Cs d -1 - 132 -0.036415 0.114811 1 Cs d 2 128 0.114811 0.036415 1 Cs d -2 - 137 -0.033881 0.106821 1 Cs d 2 133 0.106821 0.033881 1 Cs d -2 - + 349 -0.232102 -0.066549 1 Cs d 1 347 0.066543 -0.231026 1 Cs d -1 + 354 -0.215949 -0.061918 1 Cs d 1 352 0.061912 -0.214948 1 Cs d -1 + 344 -0.139108 -0.039886 1 Cs d 1 342 0.039882 -0.138463 1 Cs d -1 + 128 0.033266 -0.115763 1 Cs d -2 132 0.115761 0.033269 1 Cs d 2 + 133 0.030951 -0.107707 1 Cs d -2 137 0.107704 0.030954 1 Cs d 2 + Vector 28 Occ=1.000000D+00 E=-2.758481D+01 - MO Center= -6.8D-22, 1.8D-21, 2.1D-22, r^2= 2.6D-18 + MO Center= 9.9D-15, -3.8D-15, 2.7D-15, r^2= 7.7D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 350 0.269364 -0.001309 1 Cs d 2 346 -0.001309 -0.269364 1 Cs d -2 - 355 0.250618 -0.001218 1 Cs d 2 351 -0.001218 -0.250618 1 Cs d -2 - 345 0.161440 -0.000785 1 Cs d 2 341 -0.000785 -0.161440 1 Cs d -2 - 360 0.093232 -0.000453 1 Cs d 2 356 -0.000453 -0.093232 1 Cs d -2 - 340 0.063472 -0.000309 1 Cs d 2 336 -0.000309 -0.063472 1 Cs d -2 - + 350 0.235694 -0.130402 1 Cs d 2 346 -0.130411 -0.235684 1 Cs d -2 + 355 0.219291 -0.121326 1 Cs d 2 351 -0.121335 -0.219282 1 Cs d -2 + 345 0.141260 -0.078155 1 Cs d 2 341 -0.078160 -0.141254 1 Cs d -2 + 360 0.081578 -0.045134 1 Cs d 2 356 -0.045137 -0.081574 1 Cs d -2 + 340 0.055538 -0.030727 1 Cs d 2 336 -0.030730 -0.055536 1 Cs d -2 + Vector 29 Occ=1.000000D+00 E=-9.323538D+00 - MO Center= -1.5D-12, 2.8D-12, -2.1D-13, r^2= 4.2D-03 + MO Center= 4.6D-10, 3.0D-10, -2.9D-10, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 23 0.159277 0.948558 1 Cs s 21 -0.145337 -0.865538 1 Cs s - 24 0.095997 0.571703 1 Cs s 22 -0.081150 -0.483278 1 Cs s - 19 0.055555 0.330850 1 Cs s 18 0.025217 0.150177 1 Cs s - 16 -0.008198 -0.048824 1 Cs s 15 -0.005281 -0.031448 1 Cs s - - Vector 30 Occ=1.000000D+00 E=-9.322314D+00 - MO Center= -4.8D-19, -1.3D-18, 1.6D-19, r^2= 1.6D-15 + 23 0.961838 0.000000 1 Cs s 21 -0.877655 0.000000 1 Cs s + 24 0.579706 -0.000000 1 Cs s 22 -0.490044 -0.000000 1 Cs s + 19 0.335482 0.000000 1 Cs s 18 0.152280 -0.000000 1 Cs s + 16 -0.049508 -0.000000 1 Cs s 15 -0.031888 0.000000 1 Cs s + + Vector 30 Occ=1.000000D+00 E=-9.322315D+00 + MO Center= -3.0D-15, -1.7D-15, -4.1D-15, r^2= 5.3D-15 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 241 0.330119 0.903108 1 Cs s 239 -0.301205 -0.824007 1 Cs s - 242 0.199116 0.544721 1 Cs s 240 -0.168308 -0.460441 1 Cs s - 237 0.115165 0.315056 1 Cs s 236 0.052270 0.142995 1 Cs s - 234 -0.016995 -0.046493 1 Cs s 233 -0.010946 -0.029946 1 Cs s - + 241 -0.866188 -0.417493 1 Cs s 239 0.790321 0.380926 1 Cs s + 242 -0.522452 -0.251816 1 Cs s 240 0.441618 0.212855 1 Cs s + 237 -0.302176 -0.145646 1 Cs s 236 -0.137149 -0.066104 1 Cs s + 234 0.044592 0.021493 1 Cs s 233 0.028721 0.013843 1 Cs s + Vector 31 Occ=1.000000D+00 E=-7.262717D+00 - MO Center= -5.1D-12, -3.3D-12, -3.5D-13, r^2= 5.5D-02 + MO Center= -3.5D-10, -2.1D-10, -9.6D-11, r^2= 5.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 75 -0.207601 0.298568 1 Cs py 74 -0.298568 -0.207601 1 Cs px - 294 0.298453 0.207521 1 Cs pz 77 -0.223619 -0.155488 1 Cs px - 78 -0.155488 0.223619 1 Cs py 297 0.223483 0.155393 1 Cs pz - 68 0.195619 0.136019 1 Cs px 69 0.136019 -0.195619 1 Cs py - 288 -0.195478 -0.135920 1 Cs pz 66 0.069286 -0.099646 1 Cs py - + 75 0.190529 -0.309741 1 Cs py 74 0.309741 0.190529 1 Cs px + 294 -0.309622 -0.190456 1 Cs pz 78 0.142701 -0.231988 1 Cs py + 77 0.231988 0.142701 1 Cs px 297 -0.231847 -0.142614 1 Cs pz + 69 -0.124833 0.202940 1 Cs py 68 -0.202940 -0.124833 1 Cs px + 288 0.202793 0.124743 1 Cs pz 65 -0.103375 -0.063589 1 Cs px + Vector 32 Occ=1.000000D+00 E=-7.262598D+00 - MO Center= 2.4D-14, 2.4D-13, 1.7D-13, r^2= 2.5D-03 + MO Center= -4.9D-11, 6.7D-12, -7.8D-10, r^2= 5.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 0.077351 -0.355401 1 Cs pz 292 0.077321 -0.355264 1 Cs px - 293 0.355264 0.077321 1 Cs py 79 0.057936 -0.266195 1 Cs pz - 295 0.057900 -0.266032 1 Cs px 296 0.266032 0.057900 1 Cs py - 70 -0.050680 0.232859 1 Cs pz 286 -0.050644 0.232691 1 Cs px - 287 -0.232691 -0.050644 1 Cs py 67 -0.025815 0.118612 1 Cs pz - - Vector 33 Occ=1.000000D+00 E=-6.735423D+00 - MO Center= 2.8D-12, 1.3D-11, -8.3D-13, r^2= 8.9D-02 + 76 0.363280 0.017899 1 Cs pz 293 -0.017892 0.363140 1 Cs py + 292 0.363140 0.017892 1 Cs px 79 0.272096 0.013406 1 Cs pz + 295 0.271930 0.013398 1 Cs px 296 -0.013398 0.271930 1 Cs py + 70 -0.238022 -0.011727 1 Cs pz 286 -0.237850 -0.011719 1 Cs px + 287 0.011719 -0.237850 1 Cs py 67 -0.121242 -0.005974 1 Cs pz + + Vector 33 Occ=1.000000D+00 E=-6.735424D+00 + MO Center= -6.9D-10, -3.9D-10, -2.2D-10, r^2= 8.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 74 -0.034435 0.420133 1 Cs px 75 -0.420133 -0.034435 1 Cs py - 77 -0.030112 0.367385 1 Cs px 78 -0.367385 -0.030112 1 Cs py - 68 0.024258 -0.295966 1 Cs px 69 0.295966 0.024258 1 Cs py - 65 0.010355 -0.126332 1 Cs px 66 0.126332 0.010355 1 Cs py - 59 -0.005826 0.071075 1 Cs px 60 -0.071075 -0.005826 1 Cs py - + 74 0.369029 -0.203754 1 Cs px 75 0.203754 0.369028 1 Cs py + 77 0.322697 -0.178172 1 Cs px 78 0.178173 0.322696 1 Cs py + 68 -0.259965 0.143536 1 Cs px 69 -0.143536 -0.259964 1 Cs py + 65 -0.110965 0.061268 1 Cs px 66 -0.061268 -0.110965 1 Cs py + 59 0.062430 -0.034470 1 Cs px 60 0.034470 0.062430 1 Cs py + Vector 34 Occ=1.000000D+00 E=-6.735320D+00 - MO Center= -8.0D-13, 1.0D-12, 2.3D-13, r^2= 3.0D-02 + MO Center= 8.3D-11, 5.4D-11, -4.6D-10, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 0.243161 -0.421544 1 Cs pz 79 0.212639 -0.368631 1 Cs pz - 70 -0.171299 0.296964 1 Cs pz 292 -0.121696 0.210973 1 Cs px - 293 -0.210973 -0.121696 1 Cs py 295 -0.106387 0.184432 1 Cs px - 296 -0.184432 -0.106387 1 Cs py 286 0.085697 -0.148565 1 Cs px - 287 0.148565 0.085697 1 Cs py 67 -0.073115 0.126752 1 Cs pz - + 76 0.486579 -0.008254 1 Cs pz 79 0.425502 -0.007218 1 Cs pz + 70 -0.342779 0.005814 1 Cs pz 293 -0.004131 -0.243521 1 Cs py + 292 -0.243521 0.004131 1 Cs px 296 -0.003611 -0.212886 1 Cs py + 295 -0.212886 0.003611 1 Cs px 287 0.002909 0.171485 1 Cs py + 286 0.171484 -0.002909 1 Cs px 67 -0.146307 0.002482 1 Cs pz + Vector 35 Occ=1.000000D+00 E=-6.735216D+00 - MO Center= -3.5D-12, -2.2D-12, -5.3D-13, r^2= 3.0D-02 + MO Center= 3.8D-10, 2.2D-10, 4.0D-11, r^2= 3.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 294 0.397767 0.280991 1 Cs pz 297 0.347739 0.245650 1 Cs pz - 288 -0.280107 -0.197873 1 Cs pz 75 0.140362 -0.198694 1 Cs py - 74 0.198694 0.140362 1 Cs px 78 0.122747 -0.173759 1 Cs py - 77 0.173759 0.122747 1 Cs px 69 -0.098882 0.139976 1 Cs py - 68 -0.139976 -0.098882 1 Cs px 285 -0.119597 -0.084486 1 Cs pz - + 294 -0.418142 -0.249663 1 Cs pz 297 -0.365551 -0.218262 1 Cs pz + 288 0.294455 0.175812 1 Cs pz 75 -0.124713 0.208873 1 Cs py + 74 -0.208872 -0.124713 1 Cs px 78 -0.109062 0.182660 1 Cs py + 77 -0.182660 -0.109062 1 Cs px 69 0.087857 -0.147146 1 Cs py + 68 0.147145 0.087858 1 Cs px 285 0.125723 0.075066 1 Cs pz + Vector 36 Occ=1.000000D+00 E=-6.735113D+00 - MO Center= 1.2D-21, -5.3D-20, -5.8D-20, r^2= 1.4D-16 + MO Center= 2.7D-16, 7.4D-17, 2.5D-16, r^2= 9.0D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 293 -0.370616 -0.201115 1 Cs py 292 0.201115 -0.370616 1 Cs px - 296 -0.324013 -0.175826 1 Cs py 295 0.175826 -0.324013 1 Cs px - 287 0.260991 0.141627 1 Cs py 286 -0.141627 0.260991 1 Cs px - 284 0.111430 0.060468 1 Cs py 283 -0.060468 0.111430 1 Cs px - 278 -0.062682 -0.034014 1 Cs py 277 0.034014 -0.062682 1 Cs px - + 292 0.390004 -0.160314 1 Cs px 293 -0.160314 -0.390004 1 Cs py + 295 0.340963 -0.140155 1 Cs px 296 -0.140155 -0.340963 1 Cs py + 286 -0.274644 0.112894 1 Cs px 287 0.112894 0.274644 1 Cs py + 283 -0.117259 0.048200 1 Cs px 284 0.048200 0.117259 1 Cs py + 277 0.065961 -0.027114 1 Cs px 278 -0.027114 -0.065961 1 Cs py + Vector 37 Occ=1.000000D+00 E=-3.303961D+00 - MO Center= 1.5D-12, 1.1D-12, -2.3D-13, r^2= 9.0D-02 + MO Center= -4.4D-12, -1.6D-11, -4.1D-11, r^2= 9.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 0.297678 -0.099744 1 Cs d -2 147 0.099744 0.297678 1 Cs d 2 - 148 0.225816 -0.075665 1 Cs d -2 152 0.075665 0.225816 1 Cs d 2 - 362 -0.148304 0.049693 1 Cs d -1 364 0.049693 0.148304 1 Cs d 1 - 138 0.130160 -0.043613 1 Cs d -2 142 0.043613 0.130160 1 Cs d 2 - 367 -0.112404 0.037664 1 Cs d -1 369 0.037664 0.112404 1 Cs d 1 - + 143 0.178280 -0.258413 1 Cs d -2 147 0.258413 0.178280 1 Cs d 2 + 148 0.135242 -0.196030 1 Cs d -2 152 0.196030 0.135242 1 Cs d 2 + 362 -0.088819 0.128742 1 Cs d -1 364 0.128742 0.088819 1 Cs d 1 + 138 0.077953 -0.112991 1 Cs d -2 142 0.112991 0.077953 1 Cs d 2 + 367 -0.067319 0.097578 1 Cs d -1 369 0.097578 0.067319 1 Cs d 1 + Vector 38 Occ=1.000000D+00 E=-3.303890D+00 - MO Center= 7.7D-14, -1.1D-13, 3.6D-13, r^2= 6.8D-02 + MO Center= 6.3D-12, 7.6D-12, 2.3D-11, r^2= 6.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 363 0.273606 -0.152136 1 Cs d 0 146 0.237807 -0.132230 1 Cs d 1 - 144 0.132230 0.237807 1 Cs d -1 368 0.207381 -0.115312 1 Cs d 0 - 151 0.180403 -0.100311 1 Cs d 1 149 0.100311 0.180403 1 Cs d -1 - 358 0.119599 -0.066502 1 Cs d 0 141 0.103977 -0.057815 1 Cs d 1 - 139 0.057815 0.103977 1 Cs d -1 348 -0.092505 0.051436 1 Cs d 0 - + 363 0.311041 0.035481 1 Cs d 0 146 0.270344 0.030839 1 Cs d 1 + 144 -0.030839 0.270344 1 Cs d -1 368 0.235755 0.026893 1 Cs d 0 + 151 0.205086 0.023395 1 Cs d 1 149 -0.023395 0.205086 1 Cs d -1 + 358 0.135963 0.015510 1 Cs d 0 141 0.118203 0.013484 1 Cs d 1 + 139 -0.013484 0.118203 1 Cs d -1 348 -0.105161 -0.011996 1 Cs d 0 + Vector 39 Occ=1.000000D+00 E=-3.303818D+00 - MO Center= -1.8D-12, -9.2D-13, 3.9D-13, r^2= 8.9D-02 + MO Center= 2.7D-11, 1.4D-11, 7.6D-11, r^2= 9.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 145 -0.312691 -0.033095 1 Cs d 0 364 0.269821 0.028557 1 Cs d 1 - 362 0.028557 -0.269821 1 Cs d -1 150 -0.237217 -0.025107 1 Cs d 0 - 369 0.204518 0.021646 1 Cs d 1 367 0.021646 -0.204518 1 Cs d -1 - 140 -0.136714 -0.014470 1 Cs d 0 359 0.117940 0.012483 1 Cs d 1 - 357 0.012483 -0.117940 1 Cs d -1 130 0.105744 0.011192 1 Cs d 0 - + 145 0.314437 0.000157 1 Cs d 0 364 -0.271328 -0.000136 1 Cs d 1 + 362 -0.000136 0.271328 1 Cs d -1 150 0.238542 0.000119 1 Cs d 0 + 369 -0.205660 -0.000103 1 Cs d 1 367 -0.000103 0.205660 1 Cs d -1 + 140 0.137477 0.000069 1 Cs d 0 359 -0.118599 -0.000059 1 Cs d 1 + 357 -0.000059 0.118599 1 Cs d -1 130 -0.106334 -0.000053 1 Cs d 0 + Vector 40 Occ=1.000000D+00 E=-3.303746D+00 - MO Center= -9.9D-13, -9.1D-14, -3.8D-14, r^2= 2.3D-02 + MO Center= 1.4D-11, 4.1D-12, 6.0D-12, r^2= 2.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 361 -0.098757 0.297590 1 Cs d -2 365 0.297590 0.098757 1 Cs d 2 - 366 -0.074858 0.225572 1 Cs d -2 370 0.225572 0.074858 1 Cs d 2 - 144 -0.049558 0.149334 1 Cs d -1 146 -0.149334 -0.049558 1 Cs d 1 - 356 -0.043166 0.130073 1 Cs d -2 360 0.130073 0.043166 1 Cs d 2 - 149 -0.037597 0.113293 1 Cs d -1 151 -0.113293 -0.037597 1 Cs d 1 - + 365 0.313526 -0.003786 1 Cs d 2 361 0.003786 0.313526 1 Cs d -2 + 370 0.237651 -0.002870 1 Cs d 2 366 0.002870 0.237651 1 Cs d -2 + 144 0.001900 0.157331 1 Cs d -1 146 -0.157331 0.001900 1 Cs d 1 + 360 0.137039 -0.001655 1 Cs d 2 356 0.001655 0.137039 1 Cs d -2 + 149 0.001442 0.119360 1 Cs d -1 151 -0.119360 0.001441 1 Cs d 1 + Vector 41 Occ=1.000000D+00 E=-3.214197D+00 - MO Center= -7.1D-12, -1.3D-13, -3.5D-13, r^2= 1.2D-01 + MO Center= -5.3D-12, -3.5D-11, -5.5D-11, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 0.341586 -0.068096 1 Cs d -2 147 -0.068096 -0.341586 1 Cs d 2 - 148 0.268031 -0.053432 1 Cs d -2 152 -0.053432 -0.268031 1 Cs d 2 - 138 0.142150 -0.028338 1 Cs d -2 142 -0.028338 -0.142150 1 Cs d 2 - 128 -0.115858 0.023096 1 Cs d -2 132 0.023096 0.115858 1 Cs d 2 - 133 -0.076362 0.015223 1 Cs d -2 137 0.015223 0.076362 1 Cs d 2 - + 147 -0.319412 0.138996 1 Cs d 2 143 -0.139113 -0.319280 1 Cs d -2 + 152 -0.250632 0.109066 1 Cs d 2 148 -0.109158 -0.250528 1 Cs d -2 + 142 -0.132922 0.057843 1 Cs d 2 138 -0.057891 -0.132867 1 Cs d -2 + 132 0.108337 -0.047144 1 Cs d 2 128 0.047184 0.108292 1 Cs d -2 + 137 0.071405 -0.031073 1 Cs d 2 133 0.031099 0.071375 1 Cs d -2 + Vector 42 Occ=1.000000D+00 E=-3.214127D+00 - MO Center= -4.8D-12, 1.0D-13, -2.9D-13, r^2= 9.2D-02 + MO Center= 1.4D-10, 6.0D-11, 1.2D-10, r^2= 9.2D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 146 0.306951 0.051776 1 Cs d 1 144 0.051776 -0.306951 1 Cs d -1 - 151 0.240861 0.040628 1 Cs d 1 149 0.040628 -0.240861 1 Cs d -1 - 361 -0.025999 0.154136 1 Cs d -2 365 0.154136 0.025999 1 Cs d 2 - 141 0.127731 0.021545 1 Cs d 1 139 0.021545 -0.127731 1 Cs d -1 - 366 -0.020383 0.120840 1 Cs d -2 370 0.120840 0.020383 1 Cs d 2 - + 144 -0.116811 -0.288545 1 Cs d -1 146 0.288492 -0.116827 1 Cs d 1 + 149 -0.091660 -0.226418 1 Cs d -1 151 0.226376 -0.091673 1 Cs d 1 + 365 0.144884 -0.058664 1 Cs d 2 361 0.058657 0.144876 1 Cs d -2 + 139 -0.048609 -0.120072 1 Cs d -1 141 0.120050 -0.048615 1 Cs d 1 + 370 0.113587 -0.045992 1 Cs d 2 366 0.045987 0.113581 1 Cs d -2 + Vector 43 Occ=1.000000D+00 E=-3.214057D+00 - MO Center= -8.8D-13, 1.1D-12, -2.5D-13, r^2= 1.2D-01 + MO Center= 3.6D-11, 2.0D-11, 9.0D-11, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 145 -0.356281 -0.134844 1 Cs d 0 150 -0.279576 -0.105813 1 Cs d 0 - 362 -0.078187 0.206582 1 Cs d -1 364 -0.206582 -0.078187 1 Cs d 1 - 367 -0.061299 0.161962 1 Cs d -1 369 -0.161962 -0.061299 1 Cs d 1 - 140 -0.148253 -0.056110 1 Cs d 0 130 0.120843 0.045736 1 Cs d 0 - 357 -0.032526 0.085939 1 Cs d -1 359 -0.085939 -0.032526 1 Cs d 1 - - Vector 44 Occ=1.000000D+00 E=-3.213987D+00 - MO Center= 2.6D-13, -2.3D-13, -3.5D-13, r^2= 4.6D-02 + 145 -0.380922 0.001512 1 Cs d 0 150 -0.298912 0.001187 1 Cs d 0 + 362 0.000844 0.220907 1 Cs d -1 364 -0.220833 0.000910 1 Cs d 1 + 367 0.000662 0.173193 1 Cs d -1 369 -0.173135 0.000713 1 Cs d 1 + 140 -0.158506 0.000629 1 Cs d 0 130 0.129200 -0.000513 1 Cs d 0 + 357 0.000351 0.091898 1 Cs d -1 359 -0.091867 0.000378 1 Cs d 1 + + Vector 44 Occ=1.000000D+00 E=-3.213988D+00 + MO Center= 1.2D-11, -1.1D-11, 5.9D-12, r^2= 4.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 363 0.323006 -0.204457 1 Cs d 0 368 0.253246 -0.160300 1 Cs d 0 - 144 -0.117539 -0.185691 1 Cs d -1 146 -0.185691 0.117539 1 Cs d 1 - 149 -0.092236 -0.145716 1 Cs d -1 151 -0.145716 0.092236 1 Cs d 1 - 358 0.134366 -0.085052 1 Cs d 0 348 -0.109530 0.069331 1 Cs d 0 - 139 -0.048907 -0.077265 1 Cs d -1 141 -0.077265 0.048907 1 Cs d 1 - + 363 -0.366727 -0.107855 1 Cs d 0 368 -0.287524 -0.084562 1 Cs d 0 + 146 0.210862 0.061989 1 Cs d 1 144 -0.062019 0.210788 1 Cs d -1 + 151 0.165469 0.048645 1 Cs d 1 149 -0.048668 0.165411 1 Cs d -1 + 358 -0.152554 -0.044866 1 Cs d 0 348 0.124356 0.036573 1 Cs d 0 + 141 0.087739 0.025793 1 Cs d 1 139 -0.025806 0.087708 1 Cs d -1 + Vector 45 Occ=1.000000D+00 E=-3.213918D+00 - MO Center= 1.1D-12, 1.1D-12, -7.3D-14, r^2= 2.3D-02 + MO Center= 3.8D-11, 3.6D-11, -3.7D-11, r^2= 2.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 364 0.185503 0.250715 1 Cs d 1 362 -0.250715 0.185503 1 Cs d -1 - 369 0.145443 0.196573 1 Cs d 1 367 -0.196573 0.145443 1 Cs d -1 - 147 -0.092355 -0.124822 1 Cs d 2 143 -0.124822 0.092355 1 Cs d -2 - 359 0.077164 0.104290 1 Cs d 1 357 -0.104290 0.077164 1 Cs d -1 - 152 -0.072476 -0.097954 1 Cs d 2 148 -0.097954 0.072476 1 Cs d -2 - + 364 -0.233931 -0.206249 1 Cs d 1 362 0.206249 -0.233861 1 Cs d -1 + 369 -0.183413 -0.161709 1 Cs d 1 367 0.161709 -0.183358 1 Cs d -1 + 143 0.102605 -0.116630 1 Cs d -2 147 0.116267 0.102763 1 Cs d 2 + 359 -0.097308 -0.085793 1 Cs d 1 357 0.085793 -0.097279 1 Cs d -1 + 148 0.080519 -0.091525 1 Cs d -2 152 0.091240 0.080643 1 Cs d 2 + Vector 46 Occ=1.000000D+00 E=-3.213849D+00 - MO Center= 6.0D-22, -4.1D-20, -3.1D-22, r^2= 2.0D-15 + MO Center= 5.4D-14, -6.2D-14, -4.8D-14, r^2= 3.2D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 365 -0.288455 0.195419 1 Cs d 2 361 0.195419 0.288455 1 Cs d -2 - 370 -0.226168 0.153222 1 Cs d 2 366 0.153222 0.226168 1 Cs d -2 - 360 -0.119984 0.081285 1 Cs d 2 356 0.081285 0.119984 1 Cs d -2 - 350 0.097814 -0.066266 1 Cs d 2 346 -0.066266 -0.097814 1 Cs d -2 - 355 0.064458 -0.043669 1 Cs d 2 351 -0.043669 -0.064458 1 Cs d -2 - + 361 0.229252 0.262341 1 Cs d -2 365 -0.262337 0.229250 1 Cs d 2 + 366 0.179749 0.205693 1 Cs d -2 370 -0.205690 0.179748 1 Cs d 2 + 356 0.095358 0.109121 1 Cs d -2 360 -0.109120 0.095357 1 Cs d 2 + 346 -0.077739 -0.088959 1 Cs d -2 350 0.088958 -0.077738 1 Cs d 2 + 351 -0.051229 -0.058623 1 Cs d -2 355 0.058622 -0.051229 1 Cs d 2 + Vector 47 Occ=1.000000D+00 E=-1.309995D+00 - MO Center= -1.5D-11, -1.3D-11, -1.1D-11, r^2= 3.0D-01 + MO Center= 3.0D-09, 1.4D-09, -4.9D-09, r^2= 9.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 26 0.422831 0.646510 1 Cs s 24 -0.368405 -0.563292 1 Cs s - 25 0.363722 0.556132 1 Cs s 23 -0.330640 -0.505549 1 Cs s - 21 0.216091 0.330403 1 Cs s 22 0.121281 0.185439 1 Cs s - 19 -0.071456 -0.109256 1 Cs s 18 -0.032234 -0.049285 1 Cs s - 28 0.015529 0.023744 1 Cs s - + 26 0.772503 0.000000 1 Cs s 24 -0.673068 0.000000 1 Cs s + 25 0.664512 -0.000000 1 Cs s 23 -0.604072 0.000000 1 Cs s + 21 0.394793 0.000000 1 Cs s 22 0.221577 -0.000000 1 Cs s + 19 -0.130549 0.000000 1 Cs s 18 -0.058890 -0.000000 1 Cs s + 28 0.028372 0.000000 1 Cs s + Vector 48 Occ=1.000000D+00 E=-1.306549D+00 - MO Center= 4.6D-18, 4.0D-18, -1.3D-17, r^2= 1.1D-11 + MO Center= 3.0D-16, -4.4D-15, -2.3D-14, r^2= 1.1D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 244 0.582385 0.516766 1 Cs s 242 -0.501370 -0.444879 1 Cs s - 243 0.490032 0.434818 1 Cs s 241 -0.449692 -0.399023 1 Cs s - 239 0.294365 0.261198 1 Cs s 240 0.165065 0.146467 1 Cs s - 237 -0.097327 -0.086361 1 Cs s 236 -0.043917 -0.038969 1 Cs s - 246 0.020611 0.018289 1 Cs s - - Vector 49 Occ=1.000000D+00 E=-7.271733D-01 - MO Center= 7.8D-12, 4.9D-12, 2.1D-12, r^2= 4.5D-01 + 244 0.158543 -0.762289 1 Cs s 242 -0.136488 0.656248 1 Cs s + 243 0.133401 -0.641406 1 Cs s 241 -0.122420 0.588605 1 Cs s + 239 0.080135 -0.385297 1 Cs s 240 0.044936 -0.216055 1 Cs s + 237 -0.026495 0.127393 1 Cs s 236 -0.011955 0.057483 1 Cs s + 246 0.005611 -0.026978 1 Cs s + + Vector 49 Occ=1.000000D+00 E=-7.271734D-01 + MO Center= -2.1D-09, -4.0D-09, -3.8D-09, r^2= 4.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 84 -0.228512 0.299013 1 Cs py 83 -0.299013 -0.228512 1 Cs px - 303 0.297090 0.227042 1 Cs pz 81 -0.145398 0.190256 1 Cs py - 80 -0.190256 -0.145398 1 Cs px 300 0.187069 0.142961 1 Cs pz - 75 0.108878 -0.142470 1 Cs py 74 0.142470 0.108878 1 Cs px - 294 -0.140401 -0.107297 1 Cs pz 78 0.093490 -0.122334 1 Cs py - - Vector 50 Occ=1.000000D+00 E=-7.267463D-01 - MO Center= 1.4D-12, -6.2D-12, -2.0D-11, r^2= 1.4D-01 + 84 0.369135 -0.073251 1 Cs py 83 0.073251 0.369135 1 Cs px + 303 -0.072779 -0.366761 1 Cs pz 81 0.234874 -0.046608 1 Cs py + 80 0.046608 0.234874 1 Cs px 300 -0.045827 -0.230938 1 Cs pz + 75 -0.175881 0.034901 1 Cs py 74 -0.034901 -0.175881 1 Cs px + 294 0.034395 0.173327 1 Cs pz 78 -0.151022 0.029969 1 Cs py + + Vector 50 Occ=1.000000D+00 E=-7.267464D-01 + MO Center= 1.6D-10, 9.6D-10, -8.2D-09, r^2= 4.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 -0.207738 -0.316871 1 Cs pz 301 -0.206372 -0.314788 1 Cs px - 302 0.314788 -0.206372 1 Cs py 82 -0.132045 -0.201414 1 Cs pz - 298 -0.129815 -0.198011 1 Cs px 299 0.198011 -0.129815 1 Cs py - 76 0.098919 0.150885 1 Cs pz 292 0.097469 0.148673 1 Cs px - 293 -0.148673 0.097469 1 Cs py 79 0.085038 0.129712 1 Cs pz - + 85 -0.376860 -0.039224 1 Cs pz 301 -0.374383 -0.038966 1 Cs px + 302 0.038966 -0.374383 1 Cs py 82 -0.239545 -0.024932 1 Cs pz + 298 -0.235499 -0.024511 1 Cs px 299 0.024511 -0.235499 1 Cs py + 76 0.179450 0.018677 1 Cs pz 292 0.176820 0.018404 1 Cs px + 293 -0.018404 0.176820 1 Cs py 79 0.154269 0.016056 1 Cs pz + Vector 51 Occ=1.000000D+00 E=-6.600855D-01 - MO Center= 1.3D-11, -3.4D-12, -1.0D-11, r^2= 7.2D-01 + MO Center= 5.4D-10, -1.8D-09, -6.4D-09, r^2= 7.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 84 -0.430600 0.189923 1 Cs py 83 0.189923 0.430600 1 Cs px - 81 -0.223365 0.098518 1 Cs py 80 0.098518 0.223365 1 Cs px - 78 0.193714 -0.085440 1 Cs py 77 -0.085440 -0.193714 1 Cs px - 75 0.181048 -0.079854 1 Cs py 74 -0.079854 -0.181048 1 Cs px - 87 -0.126884 0.055964 1 Cs py 86 0.055964 0.126884 1 Cs px - + 83 0.026267 0.469890 1 Cs px 84 -0.469890 0.026267 1 Cs py + 80 0.013626 0.243746 1 Cs px 81 -0.243746 0.013626 1 Cs py + 77 -0.011817 -0.211389 1 Cs px 78 0.211389 -0.011817 1 Cs py + 74 -0.011044 -0.197568 1 Cs px 75 0.197568 -0.011044 1 Cs py + 86 0.007740 0.138461 1 Cs px 87 -0.138461 0.007740 1 Cs py + Vector 52 Occ=1.000000D+00 E=-6.595856D-01 - MO Center= 2.8D-12, -9.3D-12, 7.4D-12, r^2= 1.7D-01 + MO Center= -2.7D-11, -1.5D-09, -1.8D-08, r^2= 9.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 0.230168 0.488456 1 Cs pz 301 -0.119305 -0.253186 1 Cs px - 302 0.253186 -0.119305 1 Cs py 82 0.119161 0.252880 1 Cs pz - 79 -0.103623 -0.219906 1 Cs pz 76 -0.096661 -0.205131 1 Cs pz - 88 0.067944 0.144189 1 Cs pz 298 -0.061170 -0.129814 1 Cs px - 299 0.129814 -0.061170 1 Cs py 70 0.053437 0.113403 1 Cs pz - - Vector 53 Occ=1.000000D+00 E=-6.590927D-01 - MO Center= 8.1D-12, -1.4D-11, -7.3D-12, r^2= 2.4D-01 + 85 -0.539532 0.021714 1 Cs pz 301 0.279660 -0.011255 1 Cs px + 302 0.011255 0.279660 1 Cs py 82 -0.279323 0.011242 1 Cs pz + 79 0.242900 -0.009776 1 Cs pz 76 0.226581 -0.009119 1 Cs pz + 88 -0.159267 0.006410 1 Cs pz 298 0.143388 -0.005771 1 Cs px + 299 0.005771 0.143388 1 Cs py 70 -0.125261 0.005041 1 Cs pz + + Vector 53 Occ=1.000000D+00 E=-6.590928D-01 + MO Center= -1.3D-10, 5.0D-10, -2.1D-09, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 303 0.464909 -0.305396 1 Cs pz 300 0.237910 -0.156281 1 Cs pz - 83 0.224259 -0.147314 1 Cs px 84 -0.147314 -0.224259 1 Cs py - 297 -0.206512 0.135656 1 Cs pz 294 -0.193530 0.127129 1 Cs pz - 306 0.129390 -0.084995 1 Cs pz 80 0.115877 -0.076119 1 Cs px - 81 -0.076119 -0.115877 1 Cs py 288 0.106762 -0.070131 1 Cs pz - - Vector 54 Occ=1.000000D+00 E=-6.586067D-01 - MO Center= 3.3D-19, 5.8D-18, -3.0D-17, r^2= 4.8D-12 + 303 -0.104237 -0.546390 1 Cs pz 300 -0.053341 -0.279606 1 Cs pz + 84 -0.263564 0.050281 1 Cs py 83 -0.050281 -0.263563 1 Cs px + 297 0.046302 0.242706 1 Cs pz 294 0.043391 0.227448 1 Cs pz + 306 -0.029010 -0.152067 1 Cs pz 81 -0.136186 0.025981 1 Cs py + 80 -0.025980 -0.136186 1 Cs px 288 -0.023937 -0.125474 1 Cs pz + + Vector 54 Occ=1.000000D+00 E=-6.586068D-01 + MO Center= 3.4D-15, 5.9D-15, 2.6D-15, r^2= 8.0D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 302 -0.009315 0.478683 1 Cs py 301 -0.478683 -0.009315 1 Cs px - 299 -0.004758 0.244490 1 Cs py 298 -0.244490 -0.004758 1 Cs px - 296 0.004141 -0.212782 1 Cs py 295 0.212782 0.004141 1 Cs px - 293 0.003873 -0.199034 1 Cs py 292 0.199034 0.003873 1 Cs px - 305 -0.002597 0.133453 1 Cs py 304 -0.133453 -0.002597 1 Cs px - + 302 0.470460 0.088836 1 Cs py 301 -0.088836 0.470460 1 Cs px + 299 0.240290 0.045373 1 Cs py 298 -0.045373 0.240290 1 Cs px + 296 -0.209127 -0.039489 1 Cs py 295 0.039489 -0.209127 1 Cs px + 293 -0.195615 -0.036937 1 Cs py 292 0.036937 -0.195615 1 Cs px + 305 0.131161 0.024767 1 Cs py 304 -0.024767 0.131161 1 Cs px + Vector 55 Occ=1.000000D+00 E=-1.285027D-01 - MO Center= -6.0D-10, 4.8D-10, 4.1D-10, r^2= 2.1D+00 + MO Center= 1.1D-07, 1.9D-07, 1.3D-06, r^2= 1.2D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 28 0.293222 0.619877 1 Cs s 29 0.250785 0.530164 1 Cs s - 26 -0.151621 -0.320530 1 Cs s 25 -0.085919 -0.181634 1 Cs s - 27 -0.074580 -0.157663 1 Cs s 24 0.074559 0.157619 1 Cs s - 23 0.065248 0.137936 1 Cs s 21 -0.039338 -0.083160 1 Cs s - 22 -0.023196 -0.049037 1 Cs s 30 -0.013993 -0.029582 1 Cs s - - Vector 56 Occ=0.000000D+00 E= 1.631346D-03 - MO Center= -5.3D-15, 9.5D-15, 5.0D-15, r^2= 3.9D-11 + 28 0.685730 -0.000000 1 Cs s 29 0.586487 0.000000 1 Cs s + 26 -0.354582 -0.000000 1 Cs s 25 -0.200930 0.000000 1 Cs s + 27 -0.174413 0.000000 1 Cs s 24 0.174364 -0.000000 1 Cs s + 23 0.152590 0.000000 1 Cs s 21 -0.091995 0.000000 1 Cs s + 22 -0.054247 -0.000000 1 Cs s 30 -0.032724 -0.000000 1 Cs s + + Vector 56 Occ=0.000000D+00 E= 1.631340D-03 + MO Center= -6.4D-14, -2.4D-14, 4.8D-13, r^2= 4.1D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 249 -0.616924 1.094441 1 Cs s 248 0.251766 -0.446641 1 Cs s - 247 -0.169163 0.300101 1 Cs s 244 0.052773 -0.093621 1 Cs s - 246 0.024745 -0.043898 1 Cs s 243 0.022975 -0.040758 1 Cs s - 242 -0.021315 0.037814 1 Cs s 241 -0.021123 0.037473 1 Cs s - + 249 -1.201887 -0.365870 1 Cs s 248 0.490488 0.149311 1 Cs s + 247 -0.329564 -0.100323 1 Cs s 244 0.102812 0.031297 1 Cs s + 246 0.048207 0.014674 1 Cs s 243 0.044759 0.013625 1 Cs s + 242 -0.041526 -0.012641 1 Cs s 241 -0.041152 -0.012527 1 Cs s + Vector 57 Occ=0.000000D+00 E= 4.163589D-03 - MO Center= -6.8D-08, 1.2D-07, 5.1D-09, r^2= 8.8D+01 + MO Center= -2.2D-07, -2.4D-08, -1.2D-04, r^2= 1.7D+02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 1.391686 1.354713 1 Cs s 30 -1.102404 -1.073116 1 Cs s - 29 0.318399 0.309940 1 Cs s 28 -0.206012 -0.200539 1 Cs s - 27 0.073366 0.071417 1 Cs s 25 0.024863 0.024202 1 Cs s - 24 -0.018249 -0.017764 1 Cs s - - Vector 58 Occ=0.000000D+00 E= 6.413842D-03 - MO Center= -1.8D-07, -2.1D-07, -1.8D-10, r^2= 2.3D+01 + 31 1.942173 -0.000000 1 Cs s 30 -1.538465 0.000001 1 Cs s + 29 0.444343 -0.000000 1 Cs s 28 -0.287501 0.000000 1 Cs s + 27 0.102386 -0.000000 1 Cs s 25 0.034698 -0.000000 1 Cs s + 24 -0.025467 0.000000 1 Cs s + + Vector 58 Occ=0.000000D+00 E= 6.413814D-03 + MO Center= -3.2D-07, -5.3D-07, -3.8D-07, r^2= 2.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 96 0.483567 -0.416350 1 Cs py 95 0.416350 0.483567 1 Cs px - 90 0.114395 -0.098494 1 Cs py 89 0.098494 0.114395 1 Cs px - 87 -0.046589 0.040113 1 Cs py 86 -0.040113 -0.046589 1 Cs px - 84 -0.036426 0.031363 1 Cs py 83 -0.031363 -0.036426 1 Cs px - 81 -0.025539 0.021989 1 Cs py 80 -0.021989 -0.025539 1 Cs px - - Vector 59 Occ=0.000000D+00 E= 6.642903D-03 - MO Center= 9.9D-11, -2.4D-10, -3.2D-08, r^2= 4.5D+01 + 95 -0.293503 -0.566604 1 Cs px 96 -0.566600 0.293507 1 Cs py + 90 -0.134038 0.069434 1 Cs py 89 -0.069433 -0.134039 1 Cs px + 86 0.028277 0.054589 1 Cs px 87 0.054589 -0.028278 1 Cs py + 83 0.022109 0.042681 1 Cs px 84 0.042681 -0.022109 1 Cs py + 80 0.015501 0.029925 1 Cs px 81 0.029925 -0.015501 1 Cs py + + Vector 59 Occ=0.000000D+00 E= 6.642881D-03 + MO Center= 6.9D-09, -2.5D-08, 1.1D-04, r^2= 4.7D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 97 0.898845 -0.177633 1 Cs pz 91 0.206411 -0.040792 1 Cs pz - 88 -0.089091 0.017607 1 Cs pz 85 -0.066754 0.013192 1 Cs pz - 82 -0.044627 0.008819 1 Cs pz 79 0.030711 -0.006069 1 Cs pz - 76 0.027088 -0.005353 1 Cs pz - - Vector 60 Occ=0.000000D+00 E= 6.869242D-03 - MO Center= -3.5D-08, 2.6D-08, -2.1D-10, r^2= 2.4D+01 + 97 -0.916197 -0.007632 1 Cs pz 91 -0.210396 -0.001753 1 Cs pz + 88 0.090811 0.000756 1 Cs pz 85 0.068043 0.000567 1 Cs pz + 82 0.045489 0.000379 1 Cs pz 79 -0.031304 -0.000261 1 Cs pz + 76 -0.027610 -0.000230 1 Cs pz + + Vector 60 Occ=0.000000D+00 E= 6.869218D-03 + MO Center= -1.9D-07, -3.3D-07, 2.1D-07, r^2= 2.4D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 95 0.528010 0.392206 1 Cs px 96 -0.392206 0.528010 1 Cs py - 89 0.117729 0.087449 1 Cs px 90 -0.087449 0.117729 1 Cs py - 86 -0.053730 -0.039910 1 Cs px 87 0.039910 -0.053730 1 Cs py - 83 -0.038640 -0.028702 1 Cs px 84 0.028702 -0.038640 1 Cs py - 80 -0.024599 -0.018272 1 Cs px 81 0.018272 -0.024599 1 Cs py - - Vector 61 Occ=0.000000D+00 E= 9.718770D-03 - MO Center= -8.6D-15, -8.1D-15, -2.7D-14, r^2= 1.2D-10 + 96 0.528183 0.391974 1 Cs py 95 0.391977 -0.528178 1 Cs px + 90 0.117767 0.087398 1 Cs py 89 0.087398 -0.117766 1 Cs px + 87 -0.053747 -0.039887 1 Cs py 86 -0.039887 0.053747 1 Cs px + 84 -0.038653 -0.028685 1 Cs py 83 -0.028685 0.038653 1 Cs px + 81 -0.024607 -0.018261 1 Cs py 80 -0.018262 0.024607 1 Cs px + + Vector 61 Occ=0.000000D+00 E= 9.718758D-03 + MO Center= -3.6D-13, 1.7D-13, -1.5D-12, r^2= 1.2D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 248 -2.005427 -1.895697 1 Cs s 249 1.397731 1.321252 1 Cs s - 247 0.628434 0.594048 1 Cs s 246 -0.330051 -0.311991 1 Cs s - 245 0.128571 0.121536 1 Cs s 243 0.075913 0.071759 1 Cs s - 244 0.064559 0.061027 1 Cs s 242 -0.060581 -0.057266 1 Cs s - 241 -0.041370 -0.039106 1 Cs s 239 0.029097 0.027505 1 Cs s - + 248 -2.499024 1.170587 1 Cs s 249 1.741757 -0.815870 1 Cs s + 247 0.783109 -0.366821 1 Cs s 246 -0.411285 0.192652 1 Cs s + 245 0.160215 -0.075046 1 Cs s 243 0.094597 -0.044311 1 Cs s + 244 0.080450 -0.037685 1 Cs s 242 -0.075492 0.035362 1 Cs s + 241 -0.051552 0.024148 1 Cs s 239 0.036259 -0.016984 1 Cs s + Vector 62 Occ=0.000000D+00 E= 1.362986D-02 - MO Center= 8.0D-14, -1.6D-12, -8.0D-09, r^2= 2.3D-02 + MO Center= 4.3D-10, -2.7D-10, 1.4D-08, r^2= 2.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 314 0.061594 -0.928846 1 Cs py 313 -0.928846 -0.061594 1 Cs px - 311 -0.025085 0.378280 1 Cs py 310 0.378280 0.025085 1 Cs px - 308 0.010373 -0.156428 1 Cs py 307 -0.156428 -0.010373 1 Cs px - 305 -0.004090 0.061684 1 Cs py 304 0.061684 0.004090 1 Cs px - + 313 -0.930269 0.033907 1 Cs px 314 -0.033906 -0.930268 1 Cs py + 310 0.378859 -0.013809 1 Cs px 311 0.013808 0.378858 1 Cs py + 307 -0.156667 0.005710 1 Cs px 308 -0.005710 -0.156667 1 Cs py + 304 0.061779 -0.002252 1 Cs px 305 0.002252 0.061779 1 Cs py + Vector 63 Occ=0.000000D+00 E= 1.365900D-02 - MO Center= 9.9D-10, 6.8D-10, 5.0D-12, r^2= 1.1D-02 + MO Center= 6.3D-10, 5.8D-10, 8.9D-11, r^2= 1.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 315 1.085001 0.749539 1 Cs pz 312 -0.443638 -0.306474 1 Cs pz - 309 0.181832 0.125613 1 Cs pz 306 -0.073082 -0.050486 1 Cs pz - + 315 0.748577 1.085664 1 Cs pz 312 -0.306080 -0.443909 1 Cs pz + 309 0.125452 0.181943 1 Cs pz 306 -0.050421 -0.073126 1 Cs pz + Vector 64 Occ=0.000000D+00 E= 1.368703D-02 - MO Center= 2.8D-17, -6.7D-17, 1.5D-16, r^2= 2.6D-13 + MO Center= -6.0D-14, -4.7D-14, 5.6D-14, r^2= 4.5D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 313 -0.928867 0.099259 1 Cs px 314 0.099259 0.928867 1 Cs py - 310 0.381252 -0.040741 1 Cs px 311 -0.040741 -0.381252 1 Cs py - 307 -0.154929 0.016556 1 Cs px 308 0.016556 0.154929 1 Cs py - 304 0.063412 -0.006776 1 Cs px 305 -0.006776 -0.063412 1 Cs py - + 314 -0.806588 -0.471236 1 Cs py 313 0.471234 -0.806588 1 Cs px + 311 0.331062 0.193418 1 Cs py 310 -0.193417 0.331062 1 Cs px + 308 -0.134533 -0.078599 1 Cs py 307 0.078599 -0.134533 1 Cs px + 305 0.055064 0.032170 1 Cs py 304 -0.032170 0.055064 1 Cs px + Vector 65 Occ=0.000000D+00 E= 2.385794D-02 - MO Center= 1.3D-07, -9.5D-08, -1.9D-09, r^2= 3.2D+01 + MO Center= 6.1D-05, 5.3D-05, 3.8D-04, r^2= 1.1D+02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 30 -2.387011 3.690162 1 Cs s 29 1.700140 -2.628304 1 Cs s - 31 1.010106 -1.561558 1 Cs s 28 -0.411209 0.635703 1 Cs s - 27 0.156739 -0.242308 1 Cs s 26 -0.136812 0.211503 1 Cs s - 23 0.035106 -0.054271 1 Cs s 24 0.015014 -0.023210 1 Cs s - 22 -0.014048 0.021717 1 Cs s - + 30 -4.394897 0.000001 1 Cs s 29 3.130249 -0.000000 1 Cs s + 31 1.859779 -0.000000 1 Cs s 28 -0.757107 0.000000 1 Cs s + 27 0.288583 0.000000 1 Cs s 26 -0.251895 -0.000000 1 Cs s + 23 0.064635 0.000000 1 Cs s 24 0.027643 -0.000000 1 Cs s + 22 -0.025864 -0.000000 1 Cs s + Vector 66 Occ=0.000000D+00 E= 3.379016D-02 - MO Center= 2.2D-08, -7.6D-08, -8.1D-11, r^2= 2.8D+01 + MO Center= 1.7D-07, 1.7D-08, -6.6D-08, r^2= 2.8D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 92 0.343757 -1.316113 1 Cs px 93 -1.316113 -0.343757 1 Cs py - 95 -0.265957 1.018245 1 Cs px 96 1.018245 0.265957 1 Cs py - 89 -0.063298 0.242343 1 Cs px 90 0.242343 0.063298 1 Cs py - 83 -0.031346 0.120011 1 Cs px 84 0.120011 0.031346 1 Cs py - 86 0.018889 -0.072318 1 Cs px 87 -0.072318 -0.018889 1 Cs py - + 93 -0.130509 1.353994 1 Cs py 92 -1.353985 -0.130515 1 Cs px + 96 0.100972 -1.047553 1 Cs py 95 1.047546 0.100977 1 Cs px + 90 0.024031 -0.249319 1 Cs py 89 0.249317 0.024032 1 Cs px + 84 0.011901 -0.123465 1 Cs py 83 0.123464 0.011901 1 Cs px + 87 -0.007171 0.074399 1 Cs py 86 -0.074399 -0.007172 1 Cs px + Vector 67 Occ=0.000000D+00 E= 3.421875D-02 - MO Center= 1.8D-09, -2.1D-09, 4.5D-08, r^2= 5.5D+01 + MO Center= -1.7D-08, -5.9D-08, -3.8D-04, r^2= 5.5D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 94 -1.933297 -0.149962 1 Cs pz 97 1.479113 0.114732 1 Cs pz - 91 0.364555 0.028278 1 Cs pz 85 0.178080 0.013813 1 Cs pz - 88 -0.101602 -0.007881 1 Cs pz 76 -0.047369 -0.003674 1 Cs pz - 310 -0.040554 -0.003146 1 Cs px 311 0.003146 -0.040554 1 Cs py - 82 0.031291 0.002427 1 Cs pz 313 0.030997 0.002404 1 Cs px - - Vector 68 Occ=0.000000D+00 E= 3.466897D-02 - MO Center= -3.3D-09, 7.1D-09, -2.4D-10, r^2= 2.7D+01 + 94 -1.929732 -0.190426 1 Cs pz 97 1.476385 0.145690 1 Cs pz + 91 0.363883 0.035908 1 Cs pz 85 0.177752 0.017541 1 Cs pz + 88 -0.101414 -0.010008 1 Cs pz 76 -0.047282 -0.004666 1 Cs pz + 311 0.003995 -0.040479 1 Cs py 310 -0.040479 -0.003995 1 Cs px + 82 0.031233 0.003082 1 Cs pz 314 -0.003053 0.030940 1 Cs py + + Vector 68 Occ=0.000000D+00 E= 3.466896D-02 + MO Center= -6.1D-05, -5.2D-05, -6.4D-08, r^2= 2.7D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 93 1.295107 -0.486177 1 Cs py 92 -0.486177 -1.295107 1 Cs px - 96 -0.979519 0.367706 1 Cs py 95 0.367706 0.979519 1 Cs px - 89 0.093958 0.250292 1 Cs px 90 -0.250292 0.093958 1 Cs py - 84 -0.120495 0.045233 1 Cs py 83 0.045233 0.120495 1 Cs px - 86 -0.024365 -0.064904 1 Cs px 87 0.064904 -0.024365 1 Cs py - - Vector 69 Occ=0.000000D+00 E= 3.515487D-02 - MO Center= 2.1D-12, -6.0D-14, -1.7D-11, r^2= 1.0D-09 + 92 1.050333 -0.900268 1 Cs px 93 0.900268 1.050322 1 Cs py + 95 -0.794391 0.680893 1 Cs px 96 -0.680894 -0.794382 1 Cs py + 89 -0.202987 0.173986 1 Cs px 90 -0.173986 -0.202985 1 Cs py + 83 -0.097722 0.083760 1 Cs px 84 -0.083760 -0.097721 1 Cs py + 86 0.052637 -0.045117 1 Cs px 87 0.045117 0.052636 1 Cs py + + Vector 69 Occ=0.000000D+00 E= 3.515485D-02 + MO Center= -4.5D-10, -1.7D-10, -2.9D-10, r^2= 1.1D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 248 -4.112350 0.117369 1 Cs s 247 4.016141 -0.114623 1 Cs s - 249 1.496658 -0.042716 1 Cs s 246 -1.215168 0.034682 1 Cs s - 245 0.404300 -0.011539 1 Cs s 244 -0.387123 0.011049 1 Cs s - 241 0.112831 -0.003220 1 Cs s 242 0.068442 -0.001953 1 Cs s - 239 -0.049979 0.001426 1 Cs s 243 -0.047802 0.001364 1 Cs s - - Vector 70 Occ=0.000000D+00 E= 4.994919D-02 - MO Center= 6.2D-12, -1.6D-11, -7.3D-09, r^2= 5.9D-02 + 248 4.094134 -0.404058 1 Cs s 247 -3.998350 0.394605 1 Cs s + 249 -1.490029 0.147054 1 Cs s 246 1.209784 -0.119394 1 Cs s + 245 -0.402507 0.039722 1 Cs s 244 0.385408 -0.038035 1 Cs s + 241 -0.112331 0.011086 1 Cs s 242 -0.068138 0.006725 1 Cs s + 239 0.049757 -0.004911 1 Cs s 243 0.047590 -0.004697 1 Cs s + + Vector 70 Occ=0.000000D+00 E= 4.994918D-02 + MO Center= 6.4D-09, 1.7D-08, -1.3D-09, r^2= 6.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 310 1.483064 0.289233 1 Cs px 311 -0.289233 1.483064 1 Cs py - 313 -0.842963 -0.164398 1 Cs px 314 0.164398 -0.842963 1 Cs py - 307 -0.434813 -0.084799 1 Cs px 308 0.084799 -0.434813 1 Cs py - 304 0.124859 0.024351 1 Cs px 305 -0.024351 0.124859 1 Cs py - 301 -0.122241 -0.023840 1 Cs px 302 0.023840 -0.122241 1 Cs py - - Vector 71 Occ=0.000000D+00 E= 5.025483D-02 - MO Center= 6.3D-10, 1.0D-10, -1.6D-10, r^2= 2.8D-02 + 311 -0.159920 1.502518 1 Cs py 310 1.502516 0.159931 1 Cs px + 314 0.090897 -0.854020 1 Cs py 313 -0.854019 -0.090904 1 Cs px + 308 0.046886 -0.440516 1 Cs py 307 -0.440516 -0.046890 1 Cs px + 305 -0.013464 0.126497 1 Cs py 304 0.126497 0.013465 1 Cs px + 302 0.013181 -0.123844 1 Cs py 301 -0.123844 -0.013182 1 Cs px + + Vector 71 Occ=0.000000D+00 E= 5.025482D-02 + MO Center= 1.1D-09, -6.9D-09, -2.4D-08, r^2= 2.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 312 2.115026 0.371134 1 Cs pz 315 -1.197168 -0.210073 1 Cs pz - 309 -0.628233 -0.110239 1 Cs pz 303 -0.175543 -0.030803 1 Cs pz - 306 0.174977 0.030704 1 Cs pz 92 0.057443 0.010080 1 Cs px - 93 0.010080 -0.057443 1 Cs py 294 0.042369 0.007435 1 Cs pz - 95 -0.032565 -0.005714 1 Cs px 96 -0.005714 0.032565 1 Cs py - + 312 -1.730815 -1.270965 1 Cs pz 315 0.979693 0.719405 1 Cs pz + 309 0.514108 0.377518 1 Cs pz 303 0.143654 0.105487 1 Cs pz + 306 -0.143191 -0.105147 1 Cs pz 92 -0.047007 -0.034520 1 Cs px + 93 -0.034518 0.047008 1 Cs py 294 -0.034673 -0.025461 1 Cs pz + 96 0.019568 -0.026649 1 Cs py 95 0.026648 0.019569 1 Cs px + Vector 72 Occ=0.000000D+00 E= 5.054415D-02 - MO Center= 6.1D-18, 1.1D-16, -1.5D-15, r^2= 5.3D-13 + MO Center= 1.0D-13, 2.8D-13, 9.1D-14, r^2= 1.9D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 311 -0.029207 -1.525933 1 Cs py 310 1.525933 -0.029207 1 Cs px - 314 0.016467 0.860359 1 Cs py 313 -0.860359 0.016467 1 Cs px - 308 0.008782 0.458812 1 Cs py 307 -0.458812 0.008782 1 Cs px - 302 0.002440 0.127460 1 Cs py 301 -0.127460 0.002440 1 Cs px - 305 -0.002376 -0.124161 1 Cs py 304 0.124161 -0.002376 1 Cs px - - Vector 73 Occ=0.000000D+00 E= 6.111594D-02 - MO Center= -3.6D-10, 1.4D-09, -4.3D-11, r^2= 8.8D+00 + 310 -0.303253 1.495782 1 Cs px 311 1.495783 0.303242 1 Cs py + 313 0.170982 -0.843359 1 Cs px 314 -0.843360 -0.170975 1 Cs py + 307 0.091181 -0.449746 1 Cs px 308 -0.449746 -0.091178 1 Cs py + 301 0.025331 -0.124942 1 Cs px 302 -0.124942 -0.025330 1 Cs py + 304 -0.024675 0.121708 1 Cs px 305 0.121708 0.024674 1 Cs py + + Vector 73 Occ=0.000000D+00 E= 6.111591D-02 + MO Center= -1.5D-08, 1.1D-08, 8.6D-09, r^2= 8.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 172 -0.697611 0.140652 1 Cs d 2 168 -0.140652 -0.697611 1 Cs d -2 - 162 -0.107882 0.021751 1 Cs d 2 158 -0.021751 -0.107882 1 Cs d -2 - 167 0.051583 -0.010400 1 Cs d 2 163 0.010400 0.051583 1 Cs d -2 - - Vector 74 Occ=0.000000D+00 E= 6.115192D-02 - MO Center= -1.0D-10, 1.3D-09, 2.9D-10, r^2= 8.8D+00 + 168 0.659095 -0.268399 1 Cs d -2 172 -0.268400 -0.659094 1 Cs d 2 + 158 0.101925 -0.041507 1 Cs d -2 162 -0.041507 -0.101925 1 Cs d 2 + 163 -0.048735 0.019846 1 Cs d -2 167 0.019846 0.048735 1 Cs d 2 + + Vector 74 Occ=0.000000D+00 E= 6.115189D-02 + MO Center= -4.2D-08, 2.6D-08, -3.0D-08, r^2= 8.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 169 -0.711945 0.003284 1 Cs d -1 171 -0.003284 -0.711945 1 Cs d 1 - 159 -0.110012 0.000507 1 Cs d -1 161 -0.000507 -0.110012 1 Cs d 1 - 164 0.053082 -0.000245 1 Cs d -1 166 0.000245 0.053082 1 Cs d 1 - - Vector 75 Occ=0.000000D+00 E= 6.118819D-02 - MO Center= -1.5D-10, 2.9D-10, 1.1D-10, r^2= 2.4D+00 + 171 0.182724 0.688156 1 Cs d 1 169 0.688057 -0.182711 1 Cs d -1 + 161 0.028235 0.106336 1 Cs d 1 159 0.106321 -0.028233 1 Cs d -1 + 166 -0.013624 -0.051308 1 Cs d 1 164 -0.051301 0.013623 1 Cs d -1 + + Vector 75 Occ=0.000000D+00 E= 6.118816D-02 + MO Center= -3.4D-09, -5.5D-10, 2.6D-07, r^2= 1.8D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 170 -0.372002 -0.936086 1 Cs d 0 160 -0.057437 -0.144531 1 Cs d 0 - 165 0.027967 0.070375 1 Cs d 0 145 0.011990 0.030170 1 Cs d 0 - - Vector 76 Occ=0.000000D+00 E= 6.122474D-02 - MO Center= 7.6D-11, 7.7D-10, 3.4D-10, r^2= 8.8D+00 + 170 -1.007290 0.000144 1 Cs d 0 160 -0.155525 0.000022 1 Cs d 0 + 165 0.075728 -0.000011 1 Cs d 0 145 0.032465 -0.000005 1 Cs d 0 + + Vector 76 Occ=0.000000D+00 E= 6.122470D-02 + MO Center= 1.1D-07, 8.0D-08, 1.4D-07, r^2= 8.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 171 -0.049367 -0.710872 1 Cs d 1 169 0.710872 -0.049367 1 Cs d -1 - 161 -0.007616 -0.109669 1 Cs d 1 159 0.109669 -0.007616 1 Cs d -1 - 166 0.003742 0.053889 1 Cs d 1 164 -0.053889 0.003742 1 Cs d -1 - - Vector 77 Occ=0.000000D+00 E= 6.126159D-02 - MO Center= -1.2D-09, 8.6D-10, -4.3D-11, r^2= 8.8D+00 + 169 -0.707500 0.085338 1 Cs d -1 171 0.085314 0.707408 1 Cs d 1 + 159 -0.109149 0.013165 1 Cs d -1 161 0.013162 0.109134 1 Cs d 1 + 164 0.053633 -0.006469 1 Cs d -1 166 -0.006467 -0.053626 1 Cs d 1 + + Vector 77 Occ=0.000000D+00 E= 6.126156D-02 + MO Center= 2.0D-08, 1.4D-07, -3.2D-08, r^2= 8.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 168 -0.695122 -0.158265 1 Cs d -2 172 0.158265 -0.695122 1 Cs d 2 - 158 -0.107150 -0.024396 1 Cs d -2 162 0.024396 -0.107150 1 Cs d 2 - 163 0.053134 0.012098 1 Cs d -2 167 -0.012098 0.053134 1 Cs d 2 - - Vector 78 Occ=0.000000D+00 E= 7.308663D-02 - MO Center= -2.1D-17, -7.2D-18, -2.7D-18, r^2= 1.5D-13 + 172 0.493434 -0.514553 1 Cs d 2 168 -0.514552 -0.493434 1 Cs d -2 + 162 0.076061 -0.079316 1 Cs d 2 158 -0.079316 -0.076061 1 Cs d -2 + 167 -0.037717 0.039332 1 Cs d 2 163 0.039332 0.037717 1 Cs d -2 + + Vector 78 Occ=0.000000D+00 E= 7.308662D-02 + MO Center= -3.4D-11, -1.1D-11, -2.5D-11, r^2= 4.5D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 390 0.750522 0.019892 1 Cs d 2 386 0.019892 -0.750521 1 Cs d -2 - 380 0.115857 0.003071 1 Cs d 2 376 0.003071 -0.115857 1 Cs d -2 - 385 -0.108777 -0.002883 1 Cs d 2 381 -0.002883 0.108777 1 Cs d -2 - - Vector 79 Occ=0.000000D+00 E= 7.310996D-02 - MO Center= 6.7D-14, -1.4D-12, 4.3D-14, r^2= 2.4D-04 + 390 -0.444380 -0.606197 1 Cs d 2 386 -0.605310 0.442559 1 Cs d -2 + 380 -0.068598 -0.093578 1 Cs d 2 376 -0.093441 0.068317 1 Cs d -2 + 385 0.064408 0.087860 1 Cs d 2 381 0.087730 -0.064141 1 Cs d -2 + + Vector 79 Occ=0.000000D+00 E= 7.310993D-02 + MO Center= -2.6D-10, 1.5D-10, -2.9D-10, r^2= 2.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 387 0.546281 -0.515344 1 Cs d -1 389 -0.515339 -0.546276 1 Cs d 1 - 377 0.084290 -0.079517 1 Cs d -1 379 -0.079516 -0.084289 1 Cs d 1 - 382 -0.079414 0.074917 1 Cs d -1 384 0.074916 0.079413 1 Cs d 1 - - Vector 80 Occ=0.000000D+00 E= 7.313289D-02 - MO Center= -1.5D-13, -1.7D-14, -3.6D-13, r^2= 3.6D-04 + 389 0.679582 0.319566 1 Cs d 1 387 -0.319559 0.679577 1 Cs d -1 + 379 0.104858 0.049309 1 Cs d 1 377 -0.049307 0.104858 1 Cs d -1 + 384 -0.098792 -0.046456 1 Cs d 1 382 0.046455 -0.098791 1 Cs d -1 + + Vector 80 Occ=0.000000D+00 E= 7.313286D-02 + MO Center= -7.2D-10, -2.9D-10, 1.1D-09, r^2= 3.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 388 -1.054985 -0.125067 1 Cs d 0 378 -0.162711 -0.019289 1 Cs d 0 - 383 0.153820 0.018235 1 Cs d 0 363 0.031019 0.003677 1 Cs d 0 - - Vector 81 Occ=0.000000D+00 E= 7.315545D-02 - MO Center= 8.7D-13, -9.7D-13, -2.3D-12, r^2= 4.0D-04 + 388 -0.991787 0.380708 1 Cs d 0 378 -0.152964 0.058717 1 Cs d 0 + 383 0.144606 -0.055508 1 Cs d 0 363 0.029161 -0.011194 1 Cs d 0 + + Vector 81 Occ=0.000000D+00 E= 7.315542D-02 + MO Center= -1.4D-11, -3.5D-11, -7.1D-10, r^2= 7.1D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 389 0.564950 -0.495456 1 Cs d 1 387 -0.495451 -0.564945 1 Cs d -1 - 379 0.087096 -0.076382 1 Cs d 1 377 -0.076381 -0.087095 1 Cs d -1 - 384 -0.082612 0.072450 1 Cs d 1 382 0.072449 0.082611 1 Cs d -1 - - Vector 82 Occ=0.000000D+00 E= 7.317762D-02 - MO Center= -5.5D-14, -1.9D-13, -2.1D-12, r^2= 2.3D-04 + 387 -0.000099 -0.751428 1 Cs d -1 389 0.751421 -0.000095 1 Cs d 1 + 377 -0.000015 -0.115844 1 Cs d -1 379 0.115843 -0.000015 1 Cs d 1 + 382 0.000015 0.109880 1 Cs d -1 384 -0.109879 0.000014 1 Cs d 1 + + Vector 82 Occ=0.000000D+00 E= 7.317760D-02 + MO Center= -1.1D-10, -2.0D-10, -6.5D-11, r^2= 2.3D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 386 0.049330 0.750020 1 Cs d -2 390 0.750020 -0.049330 1 Cs d 2 - 376 0.007602 0.115580 1 Cs d -2 380 0.115580 -0.007602 1 Cs d 2 - 381 -0.007234 -0.109990 1 Cs d -2 385 -0.109990 0.007234 1 Cs d 2 - + 386 -0.330193 0.676225 1 Cs d -2 390 0.675031 0.328562 1 Cs d 2 + 376 -0.050884 0.104208 1 Cs d -2 380 0.104024 0.050632 1 Cs d 2 + 381 0.048421 -0.099167 1 Cs d -2 385 -0.098994 -0.048185 1 Cs d 2 + Vector 83 Occ=0.000000D+00 E= 9.818742D-02 - MO Center= 1.9D-08, 4.5D-10, -9.7D-09, r^2= 2.3D+01 + MO Center= 4.2D-09, 1.6D-09, -5.2D-08, r^2= 4.5D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 -4.309004 -4.195627 1 Cs s 28 3.689241 3.592171 1 Cs s - 30 2.509015 2.442998 1 Cs s 27 -1.265027 -1.231742 1 Cs s - 31 -0.736275 -0.716902 1 Cs s 25 -0.273821 -0.266616 1 Cs s - 24 0.180564 0.175813 1 Cs s 26 0.160789 0.156558 1 Cs s - 21 -0.065690 -0.063962 1 Cs s 23 0.046298 0.045080 1 Cs s - + 29 6.014216 0.000001 1 Cs s 28 -5.149193 -0.000001 1 Cs s + 30 -3.501913 -0.000000 1 Cs s 27 1.765640 0.000000 1 Cs s + 31 1.027642 0.000000 1 Cs s 25 0.382180 0.000000 1 Cs s + 24 -0.252019 -0.000000 1 Cs s 26 -0.224418 -0.000000 1 Cs s + 21 0.091686 0.000000 1 Cs s 23 -0.064619 0.000000 1 Cs s + Vector 84 Occ=0.000000D+00 E= 1.144705D-01 - MO Center= 5.7D-13, 4.6D-13, 8.0D-13, r^2= 3.0D-09 + MO Center= 7.9D-13, 4.2D-13, 1.9D-12, r^2= 3.0D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 247 -4.297711 -3.466228 1 Cs s 246 4.113205 3.317419 1 Cs s - 248 2.382152 1.921274 1 Cs s 245 -1.519337 -1.225390 1 Cs s - 249 -0.689701 -0.556264 1 Cs s 243 -0.344184 -0.277594 1 Cs s - 242 0.229833 0.185367 1 Cs s 244 0.185151 0.149329 1 Cs s - 239 -0.085595 -0.069035 1 Cs s 241 0.065630 0.052932 1 Cs s - + 247 4.875296 2.591632 1 Cs s 246 -4.665993 -2.480370 1 Cs s + 248 -2.702298 -1.436500 1 Cs s 245 1.723526 0.916200 1 Cs s + 249 0.782393 0.415908 1 Cs s 243 0.390440 0.207552 1 Cs s + 242 -0.260721 -0.138595 1 Cs s 244 -0.210034 -0.111651 1 Cs s + 239 0.097099 0.051616 1 Cs s 241 -0.074450 -0.039577 1 Cs s + Vector 85 Occ=0.000000D+00 E= 1.373146D-01 - MO Center= 1.6D-09, 4.1D-09, -1.7D-09, r^2= 1.3D+01 + MO Center= 1.8D-07, -4.0D-07, -2.5D-07, r^2= 1.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -1.677128 -1.066859 1 Cs px 90 -1.066859 1.677128 1 Cs py - 92 1.499073 0.953594 1 Cs px 93 0.953594 -1.499073 1 Cs py - 86 0.549092 0.349290 1 Cs px 87 0.349290 -0.549092 1 Cs py - 95 -0.534334 -0.339902 1 Cs px 96 -0.339902 0.534334 1 Cs py - 309 0.279843 0.178014 1 Cs pz 312 -0.248134 -0.157844 1 Cs pz - + 90 0.552854 -1.909275 1 Cs py 89 1.909263 0.552831 1 Cs px + 93 -0.494160 1.706574 1 Cs py 92 -1.706563 -0.494139 1 Cs px + 87 -0.181005 0.625098 1 Cs py 86 -0.625093 -0.180997 1 Cs px + 96 0.176140 -0.608296 1 Cs py 95 0.608292 0.176132 1 Cs px + 309 -0.318582 -0.092249 1 Cs pz 312 0.282484 0.081796 1 Cs pz + Vector 86 Occ=0.000000D+00 E= 1.387853D-01 - MO Center= -4.8D-09, 2.2D-09, -2.0D-08, r^2= 2.3D+01 + MO Center= -3.8D-08, -8.1D-08, -3.6D-07, r^2= 2.6D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 2.650541 0.960365 1 Cs pz 94 -2.349989 -0.851466 1 Cs pz - 88 -0.884684 -0.320546 1 Cs pz 97 0.835275 0.302643 1 Cs pz - 308 -0.096935 0.267534 1 Cs py 307 0.267534 0.096935 1 Cs px - 311 0.085227 -0.235220 1 Cs py 310 -0.235220 -0.085227 1 Cs px - 82 -0.190718 -0.069102 1 Cs pz 79 0.112094 0.040615 1 Cs pz - + 91 2.807801 -0.252828 1 Cs pz 94 -2.489417 0.224160 1 Cs pz + 88 -0.937174 0.084388 1 Cs pz 97 0.884833 -0.079675 1 Cs pz + 308 0.025519 0.283408 1 Cs py 307 0.283408 -0.025519 1 Cs px + 311 -0.022437 -0.249177 1 Cs py 310 -0.249177 0.022437 1 Cs px + 82 -0.202033 0.018192 1 Cs pz 79 0.118744 -0.010692 1 Cs pz + Vector 87 Occ=0.000000D+00 E= 1.406486D-01 - MO Center= -3.1D-09, -1.9D-08, -2.3D-09, r^2= 1.3D+01 + MO Center= 7.0D-08, -4.3D-08, -3.1D-07, r^2= 1.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 2.032875 -0.004750 1 Cs py 89 -0.004750 -2.032875 1 Cs px - 93 -1.784303 0.004169 1 Cs py 92 0.004169 1.784303 1 Cs px - 87 -0.694867 0.001624 1 Cs py 86 0.001624 0.694867 1 Cs px - 96 0.632004 -0.001477 1 Cs py 95 -0.001477 -0.632004 1 Cs px - 81 -0.142469 0.000333 1 Cs py 80 0.000333 0.142469 1 Cs px - - Vector 88 Occ=0.000000D+00 E= 1.535171D-01 - MO Center= -6.5D-11, 8.0D-10, 2.6D-08, r^2= 5.4D-01 + 89 -0.951498 -1.796467 1 Cs px 90 1.796459 -0.951472 1 Cs py + 92 0.835153 1.576802 1 Cs px 93 -1.576795 0.835129 1 Cs py + 86 0.325236 0.614059 1 Cs px 87 -0.614057 0.325227 1 Cs py + 95 -0.295813 -0.558506 1 Cs px 96 0.558504 -0.295804 1 Cs py + 80 0.066683 0.125901 1 Cs px 81 -0.125900 0.066681 1 Cs py + + Vector 88 Occ=0.000000D+00 E= 1.535170D-01 + MO Center= 9.3D-09, -2.2D-08, 6.2D-10, r^2= 5.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 308 0.508515 -1.916793 1 Cs py 307 -1.916793 -0.508515 1 Cs px - 311 -0.414308 1.561692 1 Cs py 310 1.561692 0.414308 1 Cs px - 305 -0.175989 0.663373 1 Cs py 304 0.663373 0.175989 1 Cs px - 314 0.143699 -0.541660 1 Cs py 313 -0.541660 -0.143699 1 Cs px - 91 0.441411 0.117104 1 Cs pz 94 -0.363574 -0.096454 1 Cs pz - + 307 -1.973936 -0.190422 1 Cs px 308 0.190421 -1.973935 1 Cs py + 310 1.608249 0.155145 1 Cs px 311 -0.155144 1.608248 1 Cs py + 304 0.683149 0.065902 1 Cs px 305 -0.065902 0.683149 1 Cs py + 313 -0.557808 -0.053811 1 Cs px 314 0.053810 -0.557807 1 Cs py + 91 0.454572 0.043851 1 Cs pz 94 -0.374414 -0.036119 1 Cs pz + Vector 89 Occ=0.000000D+00 E= 1.550131D-01 - MO Center= -2.6D-09, -6.7D-09, -4.2D-10, r^2= 2.0D-01 + MO Center= -1.5D-08, 9.1D-08, 7.8D-09, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 309 1.008393 2.645779 1 Cs pz 312 -0.815890 -2.140698 1 Cs pz - 306 -0.355495 -0.932731 1 Cs pz 315 0.282355 0.740832 1 Cs pz - 89 0.095945 0.251736 1 Cs px 90 0.251736 -0.095945 1 Cs py - 92 -0.078493 -0.205946 1 Cs px 93 -0.205946 0.078493 1 Cs py - 300 -0.074662 -0.195896 1 Cs pz 297 0.044603 0.117028 1 Cs pz - + 309 2.450320 1.418777 1 Cs pz 312 -1.982553 -1.147932 1 Cs pz + 306 -0.863825 -0.500169 1 Cs pz 315 0.686103 0.397265 1 Cs pz + 90 0.135000 -0.233147 1 Cs py 89 0.233139 0.134985 1 Cs px + 93 -0.110444 0.190738 1 Cs py 92 -0.190731 -0.110431 1 Cs px + 300 -0.181424 -0.105047 1 Cs pz 297 0.108382 0.062755 1 Cs pz + Vector 90 Occ=0.000000D+00 E= 1.562909D-01 - MO Center= 9.4D-17, -3.0D-15, -1.2D-15, r^2= 5.9D-12 + MO Center= 5.0D-14, 7.7D-14, -7.8D-14, r^2= 9.7D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 307 -2.018789 0.194780 1 Cs px 308 0.194780 2.018789 1 Cs py - 310 1.623898 -0.156679 1 Cs px 311 -0.156679 -1.623898 1 Cs py - 304 0.722795 -0.069738 1 Cs px 305 -0.069738 -0.722795 1 Cs py - 313 -0.560937 0.054121 1 Cs px 314 0.054121 0.560937 1 Cs py - 298 0.146673 -0.014152 1 Cs px 299 -0.014152 -0.146673 1 Cs py - - Vector 91 Occ=0.000000D+00 E= 1.639889D-01 - MO Center= 1.3D-09, -1.7D-09, -4.0D-11, r^2= 5.4D+00 + 308 -1.609351 1.234277 1 Cs py 307 -1.234276 -1.609350 1 Cs px + 311 1.294550 -0.992843 1 Cs py 310 0.992842 1.294549 1 Cs px + 305 0.576202 -0.441913 1 Cs py 304 0.441912 0.576202 1 Cs px + 314 -0.447171 0.342954 1 Cs py 313 -0.342953 -0.447171 1 Cs px + 299 0.116926 -0.089675 1 Cs py 298 0.089675 0.116926 1 Cs px + + Vector 91 Occ=0.000000D+00 E= 1.639888D-01 + MO Center= 7.7D-08, -2.8D-08, -7.3D-08, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 167 -0.219597 0.799293 1 Cs d 2 163 0.799293 0.219597 1 Cs d -2 - 172 0.176625 -0.642880 1 Cs d 2 168 -0.642880 -0.176625 1 Cs d -2 - 157 -0.030094 0.109537 1 Cs d 2 153 0.109537 0.030094 1 Cs d -2 - 162 -0.029518 0.107440 1 Cs d 2 158 0.107440 0.029518 1 Cs d -2 - 152 0.014256 -0.051890 1 Cs d 2 148 -0.051890 -0.014256 1 Cs d -2 - + 167 0.452382 -0.694582 1 Cs d 2 163 -0.694576 -0.452389 1 Cs d -2 + 172 -0.363856 0.558660 1 Cs d 2 168 0.558655 0.363861 1 Cs d -2 + 157 0.061996 -0.095187 1 Cs d 2 153 -0.095187 -0.061997 1 Cs d -2 + 162 0.060809 -0.093365 1 Cs d 2 158 -0.093364 -0.060809 1 Cs d -2 + 152 -0.029369 0.045093 1 Cs d 2 148 0.045092 0.029369 1 Cs d -2 + Vector 92 Occ=0.000000D+00 E= 1.640222D-01 - MO Center= -7.5D-11, -1.4D-09, 1.7D-09, r^2= 5.4D+00 + MO Center= 4.4D-07, 1.8D-07, 1.3D-07, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 164 -0.821268 0.120360 1 Cs d -1 166 0.120360 0.821268 1 Cs d 1 - 169 0.660390 -0.096783 1 Cs d -1 171 -0.096783 -0.660390 1 Cs d 1 - 154 -0.111473 0.016337 1 Cs d -1 156 0.016337 0.111473 1 Cs d 1 - 159 -0.109704 0.016077 1 Cs d -1 161 0.016077 0.109704 1 Cs d 1 - 149 0.053659 -0.007864 1 Cs d -1 151 -0.007864 -0.053659 1 Cs d 1 - + 166 0.090653 0.825124 1 Cs d 1 164 -0.824994 0.090672 1 Cs d -1 + 171 -0.072895 -0.663491 1 Cs d 1 169 0.663386 -0.072910 1 Cs d -1 + 156 0.012305 0.111996 1 Cs d 1 154 -0.111979 0.012307 1 Cs d -1 + 161 0.012109 0.110218 1 Cs d 1 159 -0.110202 0.012112 1 Cs d -1 + 151 -0.005923 -0.053911 1 Cs d 1 149 0.053902 -0.005924 1 Cs d -1 + Vector 93 Occ=0.000000D+00 E= 1.640568D-01 - MO Center= 2.8D-10, 1.5D-10, 1.6D-09, r^2= 3.6D+00 + MO Center= 9.3D-09, 2.1D-08, 8.0D-07, r^2= 1.1D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 165 -0.678524 -0.959919 1 Cs d 0 170 0.545467 0.771680 1 Cs d 0 - 155 -0.091201 -0.129023 1 Cs d 0 160 -0.090059 -0.127407 1 Cs d 0 - 150 0.044617 0.063120 1 Cs d 0 145 0.039158 0.055398 1 Cs d 0 - 140 0.023626 0.033424 1 Cs d 0 - + 165 1.175482 -0.000090 1 Cs d 0 170 -0.944972 0.000072 1 Cs d 0 + 155 0.157997 -0.000012 1 Cs d 0 160 0.156018 -0.000012 1 Cs d 0 + 150 -0.077295 0.000006 1 Cs d 0 145 -0.067838 0.000005 1 Cs d 0 + 140 -0.040930 0.000003 1 Cs d 0 + Vector 94 Occ=0.000000D+00 E= 1.640927D-01 - MO Center= -2.6D-10, -4.9D-10, 2.5D-09, r^2= 5.4D+00 + MO Center= -3.5D-07, -6.2D-08, 3.8D-07, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 166 0.048557 -0.831021 1 Cs d 1 164 -0.831021 -0.048557 1 Cs d -1 - 171 -0.039025 0.667880 1 Cs d 1 169 0.667880 0.039025 1 Cs d -1 - 156 0.006462 -0.110588 1 Cs d 1 154 -0.110588 -0.006462 1 Cs d -1 - 161 0.006403 -0.109582 1 Cs d 1 159 -0.109582 -0.006403 1 Cs d -1 - 151 -0.003213 0.054996 1 Cs d 1 149 0.054996 0.003213 1 Cs d -1 - - Vector 95 Occ=0.000000D+00 E= 1.641300D-01 - MO Center= 2.8D-09, -2.9D-10, -4.0D-11, r^2= 5.4D+00 + 164 -0.824599 -0.114211 1 Cs d -1 166 0.114221 -0.824515 1 Cs d 1 + 169 0.662719 0.091790 1 Cs d -1 171 -0.091798 0.662652 1 Cs d 1 + 154 -0.109733 -0.015199 1 Cs d -1 156 0.015200 -0.109722 1 Cs d 1 + 159 -0.108736 -0.015060 1 Cs d -1 161 0.015062 -0.108724 1 Cs d 1 + 149 0.054571 0.007558 1 Cs d -1 151 -0.007559 0.054566 1 Cs d 1 + + Vector 95 Occ=0.000000D+00 E= 1.641299D-01 + MO Center= -1.2D-07, 1.3D-07, 8.9D-09, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 163 -0.457354 -0.697070 1 Cs d -2 167 -0.697070 0.457354 1 Cs d 2 - 168 0.367468 0.560070 1 Cs d -2 172 0.560070 -0.367468 1 Cs d 2 - 153 -0.060245 -0.091821 1 Cs d -2 157 -0.091821 0.060245 1 Cs d 2 - 158 -0.059909 -0.091309 1 Cs d -2 162 -0.091309 0.059909 1 Cs d 2 - 148 0.030462 0.046429 1 Cs d -2 152 0.046429 -0.030462 1 Cs d 2 - + 163 0.541027 -0.634326 1 Cs d -2 167 -0.634331 -0.541019 1 Cs d 2 + 168 -0.434696 0.509658 1 Cs d -2 172 0.509662 0.434690 1 Cs d 2 + 153 0.071267 -0.083556 1 Cs d -2 157 -0.083557 -0.071266 1 Cs d 2 + 158 0.070869 -0.083091 1 Cs d -2 162 -0.083091 -0.070868 1 Cs d 2 + 148 -0.036036 0.042250 1 Cs d -2 152 0.042250 0.036035 1 Cs d 2 + Vector 96 Occ=0.000000D+00 E= 1.717540D-01 - MO Center= 2.5D-12, 9.4D-13, 1.5D-11, r^2= 1.1D-03 + MO Center= -7.9D-12, 3.7D-10, -2.9D-09, r^2= 1.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 385 -0.801996 0.132850 1 Cs d 2 381 -0.132850 -0.801996 1 Cs d -2 - 390 0.616209 -0.102075 1 Cs d 2 386 0.102075 0.616209 1 Cs d -2 - 380 -0.124327 0.020595 1 Cs d 2 376 -0.020595 -0.124327 1 Cs d -2 - 375 -0.115613 0.019151 1 Cs d 2 371 -0.019151 -0.115613 1 Cs d -2 - 370 0.054693 -0.009060 1 Cs d 2 366 0.009060 0.054693 1 Cs d -2 - - Vector 97 Occ=0.000000D+00 E= 1.718138D-01 - MO Center= 2.5D-13, -9.8D-13, 1.5D-11, r^2= 1.7D-03 + 385 0.592396 -0.556712 1 Cs d 2 381 0.556670 0.592411 1 Cs d -2 + 390 -0.455164 0.427747 1 Cs d 2 386 -0.427714 -0.455176 1 Cs d -2 + 380 0.091834 -0.086302 1 Cs d 2 376 0.086296 0.091837 1 Cs d -2 + 375 0.085398 -0.080254 1 Cs d 2 371 0.080248 0.085400 1 Cs d -2 + 370 -0.040399 0.037966 1 Cs d 2 366 -0.037963 -0.040400 1 Cs d -2 + + Vector 97 Occ=0.000000D+00 E= 1.718139D-01 + MO Center= -1.1D-09, 5.1D-10, 2.1D-09, r^2= 3.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 384 0.592610 -0.558285 1 Cs d 1 382 -0.558285 -0.592610 1 Cs d -1 - 389 -0.455136 0.428774 1 Cs d 1 387 0.428774 0.455136 1 Cs d -1 - 379 0.091309 -0.086020 1 Cs d 1 377 -0.086020 -0.091309 1 Cs d -1 - 374 0.084584 -0.079685 1 Cs d 1 372 -0.079685 -0.084584 1 Cs d -1 - 369 -0.040681 0.038325 1 Cs d 1 367 0.038325 0.040681 1 Cs d -1 - - Vector 98 Occ=0.000000D+00 E= 1.718722D-01 - MO Center= -2.6D-12, -4.9D-14, 1.5D-11, r^2= 1.5D-03 + 382 -0.000277 0.814192 1 Cs d -1 384 -0.814143 0.000092 1 Cs d 1 + 387 0.000213 -0.625315 1 Cs d -1 389 0.625278 -0.000071 1 Cs d 1 + 377 -0.000042 0.125450 1 Cs d -1 379 -0.125443 0.000014 1 Cs d 1 + 372 -0.000039 0.116211 1 Cs d -1 374 -0.116204 0.000013 1 Cs d 1 + 367 0.000019 -0.055892 1 Cs d -1 369 0.055889 -0.000006 1 Cs d 1 + + Vector 98 Occ=0.000000D+00 E= 1.718721D-01 + MO Center= -5.6D-09, -3.8D-09, 7.2D-09, r^2= 1.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 383 -1.152762 -0.031263 1 Cs d 0 388 0.884977 0.024000 1 Cs d 0 - 378 -0.176549 -0.004788 1 Cs d 0 373 -0.162917 -0.004418 1 Cs d 0 - 368 0.079647 0.002160 1 Cs d 0 363 0.071263 0.001933 1 Cs d 0 - 358 0.042412 0.001150 1 Cs d 0 - - Vector 99 Occ=0.000000D+00 E= 1.719291D-01 - MO Center= -8.1D-13, -6.6D-13, -5.9D-13, r^2= 9.8D-04 + 383 -0.503148 -1.037632 1 Cs d 0 388 0.386267 0.796592 1 Cs d 0 + 378 -0.077058 -0.158916 1 Cs d 0 373 -0.071108 -0.146646 1 Cs d 0 + 368 0.034764 0.071693 1 Cs d 0 363 0.031104 0.064145 1 Cs d 0 + 358 0.018512 0.038176 1 Cs d 0 + + Vector 99 Occ=0.000000D+00 E= 1.719290D-01 + MO Center= 2.3D-09, -1.4D-08, 2.7D-10, r^2= 9.8D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 382 0.667613 -0.470409 1 Cs d -1 384 -0.470409 -0.667613 1 Cs d 1 - 387 -0.512320 0.360988 1 Cs d -1 389 0.360988 0.512320 1 Cs d 1 - 377 0.101637 -0.071615 1 Cs d -1 379 -0.071615 -0.101637 1 Cs d 1 - 372 0.093427 -0.065830 1 Cs d -1 374 -0.065830 -0.093427 1 Cs d 1 - 367 -0.046420 0.032708 1 Cs d -1 369 0.032708 0.046420 1 Cs d 1 - - Vector 100 Occ=0.000000D+00 E= 1.719846D-01 - MO Center= 3.0D-17, -2.3D-17, -2.4D-17, r^2= 9.7D-13 + 384 0.114654 0.808632 1 Cs d 1 382 -0.808635 0.114282 1 Cs d -1 + 389 -0.087984 -0.620538 1 Cs d 1 387 0.620540 -0.087699 1 Cs d -1 + 379 0.017455 0.123106 1 Cs d 1 377 -0.123107 0.017398 1 Cs d -1 + 374 0.016045 0.113162 1 Cs d 1 372 -0.113162 0.015992 1 Cs d -1 + 369 -0.007972 -0.056226 1 Cs d 1 367 0.056226 -0.007946 1 Cs d -1 + + Vector 100 Occ=0.000000D+00 E= 1.719845D-01 + MO Center= -2.4D-12, 4.5D-12, -7.4D-13, r^2= 1.9D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 381 0.307739 -0.757879 1 Cs d -2 385 0.757879 0.307739 1 Cs d 2 - 386 -0.236063 0.581360 1 Cs d -2 390 -0.581360 -0.236063 1 Cs d 2 - 376 0.046573 -0.114698 1 Cs d -2 380 0.114698 0.046573 1 Cs d 2 - 371 0.042645 -0.105023 1 Cs d -2 375 0.105023 0.042645 1 Cs d 2 - 366 -0.021531 0.053025 1 Cs d -2 370 -0.053025 -0.021531 1 Cs d 2 - - Vector 101 Occ=0.000000D+00 E= 2.964382D-01 - MO Center= 3.8D-10, 7.2D-11, -3.5D-12, r^2= 4.0D+00 + 381 0.773167 -0.267043 1 Cs d -2 385 0.267076 0.773136 1 Cs d 2 + 386 -0.593087 0.204846 1 Cs d -2 390 -0.204871 -0.593064 1 Cs d 2 + 376 0.117012 -0.040414 1 Cs d -2 380 0.040419 0.117007 1 Cs d 2 + 371 0.107142 -0.037005 1 Cs d -2 375 0.037010 0.107137 1 Cs d 2 + 366 -0.054095 0.018684 1 Cs d -2 370 -0.018686 -0.054093 1 Cs d 2 + + Vector 101 Occ=0.000000D+00 E= 2.964381D-01 + MO Center= -3.1D-08, 7.4D-08, -2.5D-09, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 194 -0.001673 -0.776680 1 Cs f -3 200 0.776680 -0.001673 1 Cs f 3 - 187 0.000295 0.137145 1 Cs f -3 193 -0.137145 0.000295 1 Cs f 3 - 180 -0.000148 -0.068737 1 Cs f -3 186 0.068737 -0.000148 1 Cs f 3 - + 200 -0.568765 0.528951 1 Cs f 3 194 0.528821 0.568801 1 Cs f -3 + 193 0.100432 -0.093402 1 Cs f 3 187 -0.093378 -0.100438 1 Cs f -3 + 186 -0.050336 0.046813 1 Cs f 3 180 0.046801 0.050339 1 Cs f -3 + Vector 102 Occ=0.000000D+00 E= 2.964853D-01 - MO Center= 2.5D-10, 4.7D-11, 5.1D-11, r^2= 4.0D+00 + MO Center= -9.6D-08, -4.2D-08, 5.0D-08, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 199 -0.381710 0.676456 1 Cs f 2 195 -0.676456 -0.381710 1 Cs f -2 - 192 0.067465 -0.119560 1 Cs f 2 188 0.119560 0.067465 1 Cs f -2 - 185 -0.033780 0.059864 1 Cs f 2 181 -0.059864 -0.033780 1 Cs f -2 - - Vector 103 Occ=0.000000D+00 E= 2.965329D-01 - MO Center= 2.8D-10, 1.6D-11, 8.4D-11, r^2= 4.0D+00 + 195 -0.756597 0.175971 1 Cs f -2 199 0.175836 0.756481 1 Cs f 2 + 188 0.133724 -0.031102 1 Cs f -2 192 -0.031078 -0.133704 1 Cs f 2 + 181 -0.066956 0.015573 1 Cs f -2 185 0.015561 0.066946 1 Cs f 2 + + Vector 103 Occ=0.000000D+00 E= 2.965328D-01 + MO Center= 7.9D-09, 4.2D-09, 1.4D-07, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 198 0.773452 -0.071753 1 Cs f 1 196 -0.071753 -0.773452 1 Cs f -1 - 191 -0.136832 0.012694 1 Cs f 1 189 0.012694 0.136832 1 Cs f -1 - 184 0.068444 -0.006350 1 Cs f 1 182 -0.006350 -0.068444 1 Cs f -1 - + 196 -0.597038 -0.497239 1 Cs f -1 198 0.497221 -0.596505 1 Cs f 1 + 189 0.105623 0.087967 1 Cs f -1 191 -0.087964 0.105528 1 Cs f 1 + 182 -0.052833 -0.044002 1 Cs f -1 184 0.044000 -0.052786 1 Cs f 1 + Vector 104 Occ=0.000000D+00 E= 2.965808D-01 - MO Center= 6.9D-11, -1.3D-10, 7.7D-11, r^2= 2.8D+00 + MO Center= -9.7D-09, -6.2D-08, 8.0D-08, r^2= 7.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 197 -0.653649 0.883008 1 Cs f 0 190 0.115748 -0.156363 1 Cs f 0 - 183 -0.057840 0.078135 1 Cs f 0 - - Vector 105 Occ=0.000000D+00 E= 2.966292D-01 - MO Center= -1.7D-10, -2.0D-11, 8.4D-11, r^2= 4.0D+00 + 197 -1.044862 0.339429 1 Cs f 0 190 0.185024 -0.060106 1 Cs f 0 + 183 -0.092457 0.030035 1 Cs f 0 + + Vector 105 Occ=0.000000D+00 E= 2.966291D-01 + MO Center= -9.0D-09, 2.0D-09, 2.2D-08, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 196 -0.093999 0.771215 1 Cs f -1 198 0.771215 0.093999 1 Cs f 1 - 189 0.016661 -0.136698 1 Cs f -1 191 -0.136698 -0.016661 1 Cs f 1 - 182 -0.008317 0.068240 1 Cs f -1 184 0.068240 0.008317 1 Cs f 1 - - Vector 106 Occ=0.000000D+00 E= 2.966780D-01 - MO Center= -1.5D-10, -1.3D-10, 5.4D-11, r^2= 4.0D+00 + 198 0.025837 -0.776704 1 Cs f 1 196 0.776291 0.025494 1 Cs f -1 + 191 -0.004579 0.137671 1 Cs f 1 189 -0.137598 -0.004519 1 Cs f -1 + 184 0.002286 -0.068725 1 Cs f 1 182 0.068689 0.002256 1 Cs f -1 + + Vector 106 Occ=0.000000D+00 E= 2.966779D-01 + MO Center= -6.9D-08, 5.7D-08, -1.2D-09, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 195 0.562996 0.535533 1 Cs f -2 199 -0.535533 0.562996 1 Cs f 2 - 188 -0.099888 -0.095016 1 Cs f -2 192 0.095016 -0.099888 1 Cs f 2 - 181 0.049813 0.047383 1 Cs f -2 185 -0.047383 0.049813 1 Cs f 2 - - Vector 107 Occ=0.000000D+00 E= 2.967273D-01 - MO Center= -2.2D-10, -2.0D-10, -5.7D-12, r^2= 4.0D+00 + 199 -0.589886 -0.505869 1 Cs f 2 195 -0.505698 0.589847 1 Cs f -2 + 192 0.104659 0.089752 1 Cs f 2 188 0.089722 -0.104652 1 Cs f -2 + 185 -0.052192 -0.044759 1 Cs f 2 181 -0.044744 0.052189 1 Cs f -2 + + Vector 107 Occ=0.000000D+00 E= 2.967272D-01 + MO Center= 2.3D-09, 1.0D-08, -1.4D-09, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 200 0.777130 0.002944 1 Cs f 3 194 -0.002944 0.777130 1 Cs f -3 - 193 -0.138015 -0.000523 1 Cs f 3 187 0.000523 -0.138015 1 Cs f -3 - 186 0.068756 0.000260 1 Cs f 3 180 -0.000260 0.068756 1 Cs f -3 - + 194 -0.749530 0.205410 1 Cs f -3 200 0.205508 0.749438 1 Cs f 3 + 187 0.133114 -0.036480 1 Cs f -3 193 -0.036497 -0.133097 1 Cs f 3 + 180 -0.066314 0.018173 1 Cs f -3 186 0.018182 0.066306 1 Cs f 3 + Vector 108 Occ=0.000000D+00 E= 3.069870D-01 - MO Center= -2.4D-17, -9.7D-17, -6.4D-17, r^2= 3.0D-13 + MO Center= 3.4D-13, 1.6D-13, 2.6D-13, r^2= 2.0D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 418 -0.299200 -0.716101 1 Cs f 3 412 0.716092 -0.299197 1 Cs f -3 - 411 0.052567 0.125814 1 Cs f 3 405 -0.125813 0.052567 1 Cs f -3 - 404 -0.026769 -0.064067 1 Cs f 3 398 0.064067 -0.026768 1 Cs f -3 - - Vector 109 Occ=0.000000D+00 E= 3.070326D-01 - MO Center= 2.0D-13, 1.5D-12, 2.4D-12, r^2= 4.9D-04 + 412 -0.036363 0.775259 1 Cs f -3 418 0.775215 0.036343 1 Cs f 3 + 405 0.006389 -0.136208 1 Cs f -3 411 -0.136200 -0.006385 1 Cs f 3 + 398 -0.003253 0.069360 1 Cs f -3 404 0.069356 0.003252 1 Cs f 3 + + Vector 109 Occ=0.000000D+00 E= 3.070325D-01 + MO Center= 4.9D-11, -4.1D-11, 2.3D-12, r^2= 4.9D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 413 0.274242 -0.726165 1 Cs f -2 417 0.725977 0.274187 1 Cs f 2 - 406 -0.048230 0.127708 1 Cs f -2 410 -0.127674 -0.048220 1 Cs f 2 - 399 0.024534 -0.064963 1 Cs f -2 403 0.064946 0.024529 1 Cs f 2 - - Vector 110 Occ=0.000000D+00 E= 3.070776D-01 - MO Center= 2.3D-13, 2.1D-12, 1.6D-12, r^2= 8.0D-04 + 417 -0.053225 -0.774304 1 Cs f 2 413 -0.774296 0.053220 1 Cs f -2 + 410 0.009360 0.136174 1 Cs f 2 406 0.136172 -0.009360 1 Cs f -2 + 403 -0.004762 -0.069270 1 Cs f 2 399 -0.069269 0.004761 1 Cs f -2 + + Vector 110 Occ=0.000000D+00 E= 3.070775D-01 + MO Center= 1.5D-09, -5.9D-10, -1.5D-10, r^2= 8.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 416 0.774439 -0.052038 1 Cs f 1 414 0.052027 0.774432 1 Cs f -1 - 409 -0.136329 0.009161 1 Cs f 1 407 -0.009159 -0.136328 1 Cs f -1 - 402 0.069276 -0.004655 1 Cs f 1 400 0.004654 0.069276 1 Cs f -1 - + 416 0.421612 0.651693 1 Cs f 1 414 -0.651579 0.421780 1 Cs f -1 + 409 -0.074219 -0.114722 1 Cs f 1 407 0.114701 -0.074249 1 Cs f -1 + 402 0.037715 0.058296 1 Cs f 1 400 -0.058286 0.037730 1 Cs f -1 + Vector 111 Occ=0.000000D+00 E= 3.071220D-01 - MO Center= 3.0D-13, 3.6D-12, 6.0D-13, r^2= 9.4D-04 + MO Center= 3.1D-10, -2.3D-10, 1.2D-11, r^2= 9.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 415 0.087797 1.094269 1 Cs f 0 408 -0.015470 -0.192815 1 Cs f 0 - 401 0.007853 0.097879 1 Cs f 0 - - Vector 112 Occ=0.000000D+00 E= 3.071659D-01 - MO Center= 1.2D-12, 1.9D-12, 9.8D-12, r^2= 1.6D-03 + 415 1.097181 -0.036411 1 Cs f 0 408 -0.193328 0.006416 1 Cs f 0 + 401 0.098140 -0.003257 1 Cs f 0 + + Vector 112 Occ=0.000000D+00 E= 3.071658D-01 + MO Center= -1.9D-10, -3.6D-10, 8.1D-11, r^2= 1.3D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 414 -0.305815 0.713568 1 Cs f -1 416 -0.713566 -0.305802 1 Cs f 1 - 407 0.053937 -0.125853 1 Cs f -1 409 0.125853 0.053935 1 Cs f 1 - 400 -0.027352 0.063822 1 Cs f -1 402 -0.063822 -0.027351 1 Cs f 1 - - Vector 113 Occ=0.000000D+00 E= 3.072092D-01 - MO Center= 1.6D-13, 4.3D-13, 6.4D-12, r^2= 7.6D-04 + 414 -0.425454 -0.649376 1 Cs f -1 416 0.649484 -0.425282 1 Cs f 1 + 407 0.075038 0.114532 1 Cs f -1 409 -0.114550 0.075008 1 Cs f 1 + 400 -0.038053 -0.058081 1 Cs f -1 402 0.058090 -0.038038 1 Cs f 1 + + Vector 113 Occ=0.000000D+00 E= 3.072091D-01 + MO Center= 1.0D-10, -1.6D-10, 9.5D-10, r^2= 7.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 417 0.667004 0.397626 1 Cs f 2 413 -0.397513 0.666844 1 Cs f -2 - 410 -0.117750 -0.070195 1 Cs f 2 406 0.070175 -0.117722 1 Cs f -2 - 403 0.059653 0.035561 1 Cs f 2 399 -0.035551 0.059639 1 Cs f -2 - + 413 0.678303 -0.377836 1 Cs f -2 417 -0.377836 -0.678293 1 Cs f 2 + 406 -0.119745 0.066702 1 Cs f -2 410 0.066702 0.119743 1 Cs f 2 + 399 0.060664 -0.033792 1 Cs f -2 403 -0.033792 -0.060663 1 Cs f 2 + Vector 114 Occ=0.000000D+00 E= 3.072519D-01 - MO Center= 1.3D-13, -1.6D-13, 4.8D-12, r^2= 4.4D-04 + MO Center= -2.2D-10, -7.5D-10, 4.2D-10, r^2= 4.5D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 412 0.692951 0.350495 1 Cs f -3 418 -0.350491 0.692942 1 Cs f 3 - 405 -0.122444 -0.061932 1 Cs f -3 411 0.061932 -0.122443 1 Cs f 3 - 398 0.061969 0.031344 1 Cs f -3 404 -0.031344 0.061969 1 Cs f 3 - - Vector 115 Occ=0.000000D+00 E= 3.765584D-01 - MO Center= 5.0D-09, -4.3D-09, -1.4D-10, r^2= 2.2D+00 + 418 0.705997 0.323456 1 Cs f 3 412 0.323454 -0.705948 1 Cs f -3 + 411 -0.124749 -0.057155 1 Cs f 3 405 -0.057154 0.124741 1 Cs f -3 + 404 0.063136 0.028926 1 Cs f 3 398 0.028926 -0.063132 1 Cs f -3 + + Vector 115 Occ=0.000000D+00 E= 3.765583D-01 + MO Center= 7.0D-09, 5.8D-10, -1.6D-07, r^2= 1.5D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 27 2.597891 6.236565 1 Cs s 28 -2.397059 -5.754443 1 Cs s - 29 1.470927 3.531146 1 Cs s 26 -1.432918 -3.439901 1 Cs s - 30 -0.680349 -1.633263 1 Cs s 25 0.239491 0.574929 1 Cs s - 23 0.215886 0.518261 1 Cs s 31 0.191131 0.458833 1 Cs s - 22 -0.094553 -0.226987 1 Cs s 24 -0.055930 -0.134267 1 Cs s - + 27 6.756018 0.000000 1 Cs s 28 -6.233739 -0.000000 1 Cs s + 29 3.825261 0.000000 1 Cs s 26 -3.726415 -0.000000 1 Cs s + 30 -1.769300 -0.000000 1 Cs s 25 0.622816 0.000000 1 Cs s + 23 0.561428 0.000000 1 Cs s 31 0.497050 0.000000 1 Cs s + 22 -0.245893 0.000000 1 Cs s 24 -0.145450 -0.000000 1 Cs s + Vector 116 Occ=0.000000D+00 E= 3.880094D-01 - MO Center= -4.3D-14, -6.9D-14, 4.5D-14, r^2= 1.3D-09 + MO Center= -8.5D-12, -8.7D-12, 3.9D-12, r^2= 1.1D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 245 -3.565643 -5.682837 1 Cs s 246 3.231465 5.150232 1 Cs s - 244 1.988604 3.169390 1 Cs s 247 -1.965526 -3.132610 1 Cs s - 248 0.907177 1.445837 1 Cs s 243 -0.327453 -0.521886 1 Cs s - 241 -0.302068 -0.481429 1 Cs s 249 -0.254818 -0.406123 1 Cs s - 240 0.132021 0.210412 1 Cs s 242 0.072952 0.116270 1 Cs s - - Vector 117 Occ=0.000000D+00 E= 4.510707D-01 - MO Center= -6.1D-10, 7.1D-10, 1.0D-11, r^2= 3.2D+00 + 245 -3.572931 5.678258 1 Cs s 246 3.238071 -5.146082 1 Cs s + 244 1.992668 -3.166835 1 Cs s 247 -1.969546 3.130086 1 Cs s + 248 0.909034 -1.444673 1 Cs s 243 -0.328122 0.521466 1 Cs s + 241 -0.302686 0.481041 1 Cs s 249 -0.255340 0.405796 1 Cs s + 240 0.132291 -0.210243 1 Cs s 242 0.073102 -0.116176 1 Cs s + + Vector 117 Occ=0.000000D+00 E= 4.510706D-01 + MO Center= 1.1D-08, 1.1D-07, 2.7D-08, r^2= 3.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 167 -0.306785 0.997720 1 Cs d 2 163 0.997720 0.306785 1 Cs d -2 - 162 0.263183 -0.855919 1 Cs d 2 158 -0.855919 -0.263183 1 Cs d -2 - 172 0.132102 -0.429619 1 Cs d 2 168 -0.429619 -0.132102 1 Cs d -2 - 384 -0.083666 0.272096 1 Cs d 1 382 -0.272096 -0.083666 1 Cs d -1 - 379 0.070181 -0.228242 1 Cs d 1 377 0.228242 0.070181 1 Cs d -1 - + 163 -1.035483 0.131686 1 Cs d -2 167 -0.131682 -1.035480 1 Cs d 2 + 158 0.888314 -0.112970 1 Cs d -2 162 0.112967 0.888312 1 Cs d 2 + 168 0.445879 -0.056704 1 Cs d -2 172 0.056702 0.445878 1 Cs d 2 + 382 0.282395 -0.035931 1 Cs d -1 384 -0.035895 -0.282395 1 Cs d 1 + 377 -0.236881 0.030140 1 Cs d -1 379 0.030109 0.236881 1 Cs d 1 + Vector 118 Occ=0.000000D+00 E= 4.516056D-01 - MO Center= 6.6D-11, 3.6D-10, -2.6D-10, r^2= 2.9D+00 + MO Center= 8.5D-09, 6.3D-09, -1.6D-08, r^2= 2.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 164 0.927539 -0.368199 1 Cs d -1 166 -0.368199 -0.927539 1 Cs d 1 - 159 -0.796780 0.316292 1 Cs d -1 161 0.316292 0.796780 1 Cs d 1 - 383 -0.218925 -0.551500 1 Cs d 0 378 0.183906 0.463283 1 Cs d 0 - 169 -0.399253 0.158489 1 Cs d -1 171 0.158489 0.399253 1 Cs d 1 - 388 0.093311 0.235063 1 Cs d 0 144 0.106858 -0.042419 1 Cs d -1 - - Vector 119 Occ=0.000000D+00 E= 4.522343D-01 - MO Center= -5.2D-10, 3.3D-10, 1.2D-10, r^2= 4.2D+00 + 164 0.980206 0.187392 1 Cs d -1 166 0.187387 -0.980187 1 Cs d 1 + 159 -0.842022 -0.160975 1 Cs d -1 161 -0.160970 0.842006 1 Cs d 1 + 383 0.111420 -0.582808 1 Cs d 0 378 -0.093597 0.489583 1 Cs d 0 + 169 -0.421923 -0.080662 1 Cs d -1 171 -0.080659 0.421915 1 Cs d 1 + 388 -0.047490 0.248407 1 Cs d 0 144 0.112925 0.021589 1 Cs d -1 + + Vector 119 Occ=0.000000D+00 E= 4.522342D-01 + MO Center= 7.6D-07, 2.0D-07, 3.4D-07, r^2= 5.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 165 1.199291 -0.564463 1 Cs d 0 160 -1.031842 0.485651 1 Cs d 0 - 170 -0.516006 0.242865 1 Cs d 0 384 -0.491568 0.231363 1 Cs d 1 - 382 0.231363 0.491568 1 Cs d -1 379 0.413635 -0.194683 1 Cs d 1 - 377 -0.194683 -0.413635 1 Cs d -1 389 0.209432 -0.098572 1 Cs d 1 - 387 -0.098572 -0.209432 1 Cs d -1 145 0.138236 -0.065063 1 Cs d 0 - - Vector 120 Occ=0.000000D+00 E= 4.530394D-01 - MO Center= 2.1D-11, 9.6D-11, 2.3D-10, r^2= 2.1D+00 + 165 -1.325487 -0.000048 1 Cs d 0 160 1.140418 0.000041 1 Cs d 0 + 170 0.570303 0.000020 1 Cs d 0 382 0.000030 -0.543300 1 Cs d -1 + 384 0.543287 0.000009 1 Cs d 1 377 -0.000026 0.457166 1 Cs d -1 + 379 -0.457155 -0.000007 1 Cs d 1 387 -0.000013 0.231472 1 Cs d -1 + 389 -0.231467 -0.000004 1 Cs d 1 145 -0.152782 -0.000005 1 Cs d 0 + + Vector 120 Occ=0.000000D+00 E= 4.530393D-01 + MO Center= -2.4D-08, 3.2D-08, 3.4D-08, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 166 0.036277 -0.839417 1 Cs d 1 164 -0.839417 -0.036277 1 Cs d -1 - 161 -0.031275 0.723663 1 Cs d 1 159 0.723663 0.031275 1 Cs d -1 - 385 -0.029607 0.685070 1 Cs d 2 381 -0.685070 -0.029607 1 Cs d -2 - 380 0.024967 -0.577704 1 Cs d 2 376 0.577704 0.024967 1 Cs d -2 - 171 -0.015600 0.360970 1 Cs d 1 169 0.360970 0.015600 1 Cs d -1 - + 166 -0.217628 0.811538 1 Cs d 1 164 0.811515 0.217625 1 Cs d -1 + 161 0.187618 -0.699629 1 Cs d 1 159 -0.699608 -0.187615 1 Cs d -1 + 381 0.662309 0.177612 1 Cs d -2 385 0.177610 -0.662309 1 Cs d 2 + 376 -0.558509 -0.149776 1 Cs d -2 380 -0.149774 0.558509 1 Cs d 2 + 171 0.093586 -0.348981 1 Cs d 1 169 -0.348971 -0.093584 1 Cs d -1 + Vector 121 Occ=0.000000D+00 E= 4.556757D-01 - MO Center= -6.2D-10, -4.5D-10, 2.8D-12, r^2= 3.4D+00 + MO Center= -3.7D-07, 1.2D-08, 4.0D-09, r^2= 3.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 163 1.058166 0.218280 1 Cs d -2 167 0.218280 -1.058166 1 Cs d 2 - 158 -0.918185 -0.189405 1 Cs d -2 162 -0.189405 0.918185 1 Cs d 2 - 168 -0.454233 -0.093700 1 Cs d -2 172 -0.093700 0.454233 1 Cs d 2 - 143 0.122289 0.025226 1 Cs d -2 147 0.025226 -0.122289 1 Cs d 2 - 128 -0.030359 -0.006262 1 Cs d -2 132 -0.006262 0.030359 1 Cs d 2 - - Vector 122 Occ=0.000000D+00 E= 4.571317D-01 - MO Center= -4.5D-10, -4.2D-10, -4.6D-10, r^2= 1.4D+00 + 167 0.894451 0.606072 1 Cs d 2 163 -0.606067 0.894450 1 Cs d -2 + 162 -0.776127 -0.525896 1 Cs d 2 158 0.525892 -0.776126 1 Cs d -2 + 172 -0.383956 -0.260165 1 Cs d 2 168 0.260163 -0.383955 1 Cs d -2 + 147 0.103369 0.070042 1 Cs d 2 143 -0.070041 0.103369 1 Cs d -2 + 132 -0.025662 -0.017388 1 Cs d 2 128 0.017388 -0.025662 1 Cs d -2 + + Vector 122 Occ=0.000000D+00 E= 4.571316D-01 + MO Center= -2.1D-08, -2.7D-08, -9.6D-09, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 385 -0.611284 0.585427 1 Cs d 2 381 -0.585427 -0.611284 1 Cs d -2 - 380 0.521068 -0.499027 1 Cs d 2 376 0.499027 0.521068 1 Cs d -2 - 164 0.470053 0.490814 1 Cs d -1 166 -0.490814 0.470053 1 Cs d 1 - 159 -0.409315 -0.427394 1 Cs d -1 161 0.427394 -0.409315 1 Cs d 1 - 390 0.259617 -0.248635 1 Cs d 2 386 0.248635 0.259617 1 Cs d -2 - - Vector 123 Occ=0.000000D+00 E= 4.579058D-01 - MO Center= -5.2D-11, 4.1D-11, -9.4D-11, r^2= 1.4D-01 + 385 0.276973 -0.799800 1 Cs d 2 381 0.799800 0.276970 1 Cs d -2 + 380 -0.236096 0.681762 1 Cs d 2 376 -0.681761 -0.236094 1 Cs d -2 + 166 0.222387 -0.642178 1 Cs d 1 164 -0.642178 -0.222387 1 Cs d -1 + 161 -0.193651 0.559200 1 Cs d 1 159 0.559199 0.193651 1 Cs d -1 + 390 -0.117632 0.339681 1 Cs d 2 386 -0.339681 -0.117631 1 Cs d -2 + + Vector 123 Occ=0.000000D+00 E= 4.579057D-01 + MO Center= -2.6D-07, -6.6D-08, -1.3D-07, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 384 0.273510 -0.903391 1 Cs d 1 382 -0.903391 -0.273510 1 Cs d -1 - 379 -0.233612 0.771610 1 Cs d 1 377 0.771610 0.233612 1 Cs d -1 - 165 0.220586 -0.728586 1 Cs d 0 160 -0.192442 0.635626 1 Cs d 0 - 389 -0.116105 0.383489 1 Cs d 1 387 0.383489 0.116105 1 Cs d -1 - 170 -0.094550 0.312294 1 Cs d 0 364 0.031094 -0.102703 1 Cs d 1 - + 384 0.943979 -0.000027 1 Cs d 1 382 -0.000484 -0.943793 1 Cs d -1 + 379 -0.806277 0.000023 1 Cs d 1 377 0.000414 0.806118 1 Cs d -1 + 165 0.761246 -0.000206 1 Cs d 0 160 -0.664119 0.000180 1 Cs d 0 + 389 -0.400718 0.000012 1 Cs d 1 387 0.000205 0.400639 1 Cs d -1 + 170 -0.326293 0.000088 1 Cs d 0 364 0.107317 -0.000003 1 Cs d 1 + Vector 124 Occ=0.000000D+00 E= 4.585032D-01 - MO Center= 1.2D-10, 9.4D-11, -3.7D-10, r^2= 5.0D-01 + MO Center= -1.6D-09, 1.9D-08, -7.5D-10, r^2= 5.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 383 1.149131 0.835824 1 Cs d 0 378 -0.983017 -0.715000 1 Cs d 0 - 388 -0.487621 -0.354673 1 Cs d 0 166 -0.336101 -0.244464 1 Cs d 1 - 164 0.244464 -0.336101 1 Cs d -1 161 0.293638 0.213578 1 Cs d 1 - 159 -0.213578 0.293638 1 Cs d -1 171 0.144006 0.104743 1 Cs d 1 - 169 -0.104743 0.144006 1 Cs d -1 363 0.130708 0.095071 1 Cs d 0 - - Vector 125 Occ=0.000000D+00 E= 4.590068D-01 - MO Center= 2.0D-10, -4.4D-11, -8.3D-12, r^2= 2.3D-01 + 383 0.456331 1.345683 1 Cs d 0 378 -0.390365 -1.151156 1 Cs d 0 + 388 -0.193639 -0.571026 1 Cs d 0 166 -0.133469 -0.393588 1 Cs d 1 + 164 0.393588 -0.133469 1 Cs d -1 159 -0.343862 0.116607 1 Cs d -1 + 161 0.116607 0.343862 1 Cs d 1 171 0.057186 0.168637 1 Cs d 1 + 169 -0.168637 0.057186 1 Cs d -1 363 0.051905 0.153065 1 Cs d 0 + + Vector 125 Occ=0.000000D+00 E= 4.590067D-01 + MO Center= 7.0D-09, -6.4D-09, 1.8D-08, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 382 -1.047344 0.084440 1 Cs d -1 384 0.084440 1.047344 1 Cs d 1 - 377 0.897104 -0.072327 1 Cs d -1 379 -0.072327 -0.897104 1 Cs d 1 - 387 0.444288 -0.035820 1 Cs d -1 389 -0.035820 -0.444288 1 Cs d 1 - 163 -0.281009 0.022656 1 Cs d -2 167 -0.022656 -0.281009 1 Cs d 2 - 158 0.245802 -0.019817 1 Cs d -2 162 0.019817 0.245802 1 Cs d 2 - - Vector 126 Occ=0.000000D+00 E= 4.594495D-01 - MO Center= -1.7D-17, -5.3D-17, 2.9D-17, r^2= 1.6D-12 + 382 -0.973294 0.396137 1 Cs d -1 384 0.395716 0.973294 1 Cs d 1 + 377 0.833676 -0.339311 1 Cs d -1 379 -0.338951 -0.833676 1 Cs d 1 + 387 0.412876 -0.168043 1 Cs d -1 389 -0.167864 -0.412876 1 Cs d 1 + 163 -0.261142 0.106230 1 Cs d -2 167 -0.106229 -0.261141 1 Cs d 2 + 158 0.228424 -0.092921 1 Cs d -2 162 0.092920 0.228423 1 Cs d 2 + + Vector 126 Occ=0.000000D+00 E= 4.594494D-01 + MO Center= -2.7D-11, -6.0D-12, -2.8D-11, r^2= 1.0D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 381 0.488500 -0.972610 1 Cs d -2 385 0.972610 0.488500 1 Cs d 2 - 376 -0.418900 0.834036 1 Cs d -2 380 -0.834036 -0.418900 1 Cs d 2 - 386 -0.207166 0.412471 1 Cs d -2 390 -0.412471 -0.207166 1 Cs d 2 - 361 0.055609 -0.110718 1 Cs d -2 365 0.110718 0.055609 1 Cs d 2 - 346 -0.013805 0.027486 1 Cs d -2 350 -0.027486 -0.013805 1 Cs d 2 - - Vector 127 Occ=0.000000D+00 E= 4.868719D-01 - MO Center= -7.8D-09, -1.5D-09, 3.1D-10, r^2= 4.1D+00 + 381 -0.064441 -1.086485 1 Cs d -2 385 1.086485 -0.064441 1 Cs d 2 + 376 0.055260 0.931686 1 Cs d -2 380 -0.931686 0.055259 1 Cs d 2 + 386 0.027329 0.460764 1 Cs d -2 390 -0.460764 0.027328 1 Cs d 2 + 361 -0.007336 -0.123681 1 Cs d -2 365 0.123681 -0.007336 1 Cs d 2 + 346 0.001821 0.030704 1 Cs d -2 350 -0.030704 0.001821 1 Cs d 2 + + Vector 127 Occ=0.000000D+00 E= 4.868718D-01 + MO Center= 6.3D-08, 1.4D-07, -4.3D-08, r^2= 4.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 86 2.218281 0.184831 1 Cs px 87 0.184831 -2.218281 1 Cs py - 89 -1.779314 -0.148256 1 Cs px 90 -0.148256 1.779314 1 Cs py - 306 -1.530697 -0.127541 1 Cs pz 309 1.225639 0.102123 1 Cs pz - 83 -1.207080 -0.100576 1 Cs px 84 -0.100576 1.207080 1 Cs py - 92 0.900895 0.075064 1 Cs px 93 0.075064 -0.900895 1 Cs py - + 86 1.775030 1.343206 1 Cs px 87 1.343205 -1.775030 1 Cs py + 89 -1.423776 -1.077404 1 Cs px 90 -1.077403 1.423776 1 Cs py + 306 -1.224838 -0.926863 1 Cs pz 309 0.980736 0.742145 1 Cs pz + 83 -0.965884 -0.730907 1 Cs px 84 -0.730906 0.965884 1 Cs py + 92 0.720880 0.545506 1 Cs px 93 0.545506 -0.720880 1 Cs py + Vector 128 Occ=0.000000D+00 E= 4.894823D-01 - MO Center= 9.2D-10, -8.5D-10, -6.0D-09, r^2= 5.4D+00 + MO Center= 2.6D-09, -2.1D-08, 1.4D-07, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 88 -2.556599 -0.156862 1 Cs pz 91 2.044445 0.125438 1 Cs pz - 305 0.103258 -1.682940 1 Cs py 304 -1.682940 -0.103258 1 Cs px - 85 1.400966 0.085957 1 Cs pz 308 -0.082420 1.343309 1 Cs py - 307 1.343309 0.082420 1 Cs px 94 -1.034083 -0.063447 1 Cs pz - 302 -0.055489 0.904386 1 Cs py 301 0.904386 0.055489 1 Cs px - + 88 -2.561263 -0.027126 1 Cs pz 91 2.048174 0.021692 1 Cs pz + 304 -1.686011 -0.017856 1 Cs px 305 0.017856 -1.686011 1 Cs py + 85 1.403521 0.014864 1 Cs pz 307 1.345760 0.014252 1 Cs px + 308 -0.014253 1.345760 1 Cs py 94 -1.035969 -0.010972 1 Cs pz + 301 0.906036 0.009596 1 Cs px 302 -0.009596 0.906036 1 Cs py + Vector 129 Occ=0.000000D+00 E= 5.060062D-01 - MO Center= -2.8D-10, 6.0D-09, 2.9D-10, r^2= 4.9D+00 + MO Center= -1.7D-07, -2.8D-07, 1.3D-07, r^2= 4.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 87 2.466829 -0.442016 1 Cs py 86 -0.442016 -2.466829 1 Cs px - 90 -1.936361 0.346965 1 Cs py 89 0.346965 1.936361 1 Cs px - 84 -1.410616 0.252760 1 Cs py 83 0.252760 1.410616 1 Cs px - 93 0.973438 -0.174424 1 Cs py 92 -0.174424 -0.973438 1 Cs px - 96 -0.299307 0.053631 1 Cs py 95 0.053631 0.299307 1 Cs px - - Vector 130 Occ=0.000000D+00 E= 5.096094D-01 - MO Center= 4.7D-10, 4.1D-10, 9.8D-09, r^2= 4.6D+00 + 86 -1.214788 2.192013 1 Cs px 87 -2.192012 -1.214784 1 Cs py + 89 0.953559 -1.720642 1 Cs px 90 1.720641 0.953557 1 Cs py + 83 0.694657 -1.253467 1 Cs px 84 1.253467 0.694655 1 Cs py + 92 -0.479368 0.864992 1 Cs px 93 -0.864992 -0.479367 1 Cs py + 95 0.147393 -0.265963 1 Cs px 96 0.265963 0.147393 1 Cs py + + Vector 130 Occ=0.000000D+00 E= 5.096093D-01 + MO Center= -9.0D-10, -5.2D-08, -8.1D-08, r^2= 4.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 88 2.426301 0.141602 1 Cs pz 91 -1.897150 -0.110720 1 Cs pz - 305 0.105754 -1.812051 1 Cs py 304 -1.812051 -0.105754 1 Cs px - 308 -0.082481 1.413283 1 Cs py 307 1.413283 0.082481 1 Cs px - 85 -1.399852 -0.081697 1 Cs pz 302 -0.059935 1.026957 1 Cs py - 301 1.026957 0.059935 1 Cs px 94 0.952519 0.055590 1 Cs pz - - Vector 131 Occ=0.000000D+00 E= 5.122282D-01 - MO Center= 2.5D-09, 9.6D-10, 1.8D-10, r^2= 9.6D-01 + 88 -2.418857 -0.236905 1 Cs pz 91 1.891330 0.185239 1 Cs pz + 305 -0.176923 1.806493 1 Cs py 304 1.806488 0.176936 1 Cs px + 308 0.137989 -1.408947 1 Cs py 307 -1.408944 -0.137999 1 Cs px + 85 1.395557 0.136682 1 Cs pz 302 0.100269 -1.023807 1 Cs py + 301 -1.023804 -0.100276 1 Cs px 94 -0.949597 -0.093005 1 Cs pz + + Vector 131 Occ=0.000000D+00 E= 5.122281D-01 + MO Center= -3.1D-07, -2.3D-08, 1.9D-08, r^2= 9.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 306 -2.908027 -1.245660 1 Cs pz 309 2.261567 0.968747 1 Cs pz - 303 1.658988 0.710631 1 Cs pz 312 -1.132067 -0.484923 1 Cs pz - 87 -0.437091 1.020400 1 Cs py 86 -1.020400 -0.437091 1 Cs px - 90 0.340812 -0.795635 1 Cs py 89 0.795635 0.340812 1 Cs px - 84 0.253796 -0.592494 1 Cs py 83 0.592494 0.253796 1 Cs px - + 306 -3.084936 0.701037 1 Cs pz 309 2.399149 -0.545195 1 Cs pz + 303 1.759913 -0.399932 1 Cs pz 312 -1.200936 0.272907 1 Cs pz + 87 0.245991 1.082479 1 Cs py 86 -1.082475 0.245984 1 Cs px + 90 -0.191806 -0.844039 1 Cs py 89 0.844037 -0.191801 1 Cs px + 84 -0.142834 -0.628540 1 Cs py 83 0.628538 -0.142831 1 Cs px + Vector 132 Occ=0.000000D+00 E= 5.143922D-01 - MO Center= 3.2D-16, -1.8D-15, 4.3D-16, r^2= 1.4D-11 + MO Center= -9.0D-13, -4.8D-13, -8.9D-13, r^2= 1.0D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 304 -2.478430 0.295429 1 Cs px 305 0.295429 2.478430 1 Cs py - 307 1.922944 -0.229215 1 Cs px 308 -0.229215 -1.922944 1 Cs py - 301 1.421560 -0.169450 1 Cs px 302 -0.169450 -1.421560 1 Cs py - 310 -0.961883 0.114656 1 Cs px 311 0.114656 0.961883 1 Cs py - 313 0.295480 -0.035221 1 Cs px 314 -0.035221 -0.295480 1 Cs py - - Vector 133 Occ=0.000000D+00 E= 7.477883D-01 - MO Center= 3.8D-11, -2.9D-11, -1.5D-11, r^2= 1.8D+00 + 304 0.754371 -2.379249 1 Cs px 305 -2.379250 -0.754361 1 Cs py + 307 -0.585295 1.845992 1 Cs px 308 1.845993 0.585288 1 Cs py + 301 -0.432686 1.364672 1 Cs px 302 1.364672 0.432681 1 Cs py + 310 0.292773 -0.923391 1 Cs px 311 -0.923391 -0.292769 1 Cs py + 313 -0.089936 0.283655 1 Cs px 314 0.283655 0.089935 1 Cs py + + Vector 133 Occ=0.000000D+00 E= 7.477882D-01 + MO Center= -4.5D-10, 2.0D-07, -6.8D-10, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 193 -0.857116 0.001457 1 Cs f 3 187 0.001457 0.857116 1 Cs f -3 - 200 0.494818 -0.000841 1 Cs f 3 194 -0.000841 -0.494818 1 Cs f -3 - 179 -0.139412 0.000237 1 Cs f 3 173 0.000237 0.139412 1 Cs f -3 - - Vector 134 Occ=0.000000D+00 E= 7.478911D-01 - MO Center= 2.3D-11, -2.7D-11, -3.6D-12, r^2= 1.7D+00 + 193 0.767923 -0.380719 1 Cs f 3 187 -0.380714 -0.767922 1 Cs f -3 + 200 -0.443326 0.219791 1 Cs f 3 194 0.219789 0.443326 1 Cs f -3 + 179 0.124905 -0.061925 1 Cs f 3 173 -0.061924 -0.124904 1 Cs f -3 + + Vector 134 Occ=0.000000D+00 E= 7.478910D-01 + MO Center= 4.5D-08, 2.0D-08, -3.5D-08, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 192 -0.825352 -0.207435 1 Cs f 2 188 0.207435 -0.825352 1 Cs f -2 - 199 0.476404 0.119734 1 Cs f 2 195 -0.119734 0.476404 1 Cs f -2 - 178 -0.134243 -0.033739 1 Cs f 2 174 0.033739 -0.134243 1 Cs f -2 - 411 -0.098648 -0.024793 1 Cs f 3 405 -0.024793 0.098648 1 Cs f -3 - 418 0.057319 0.014406 1 Cs f 3 412 0.014406 -0.057319 1 Cs f -3 - + 192 -0.065992 -0.848459 1 Cs f 2 188 0.848457 -0.065992 1 Cs f -2 + 199 0.038091 0.489742 1 Cs f 2 195 -0.489741 0.038091 1 Cs f -2 + 178 -0.010734 -0.138002 1 Cs f 2 174 0.138001 -0.010734 1 Cs f -2 + 405 -0.101409 0.007888 1 Cs f -3 411 -0.007886 -0.101408 1 Cs f 3 + 412 0.058924 -0.004583 1 Cs f -3 418 0.004582 0.058923 1 Cs f 3 + Vector 135 Occ=0.000000D+00 E= 7.480016D-01 - MO Center= -1.1D-11, 6.9D-13, 3.8D-12, r^2= 1.7D+00 + MO Center= 4.5D-08, -2.0D-08, 2.5D-08, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 191 -0.338960 0.774100 1 Cs f 1 189 0.774100 0.338960 1 Cs f -1 - 198 0.195619 -0.446744 1 Cs f 1 196 -0.446744 -0.195619 1 Cs f -1 - 406 -0.130794 -0.057272 1 Cs f -2 410 -0.057271 0.130794 1 Cs f 2 - 177 -0.055131 0.125905 1 Cs f 1 175 0.125905 0.055131 1 Cs f -1 - 413 0.075985 0.033272 1 Cs f -2 417 0.033272 -0.075985 1 Cs f 2 - - Vector 136 Occ=0.000000D+00 E= 7.481220D-01 - MO Center= 4.6D-11, -1.6D-11, 1.1D-11, r^2= 2.9D+00 + 191 0.396501 0.746357 1 Cs f 1 189 0.746256 -0.396342 1 Cs f -1 + 198 -0.228826 -0.430733 1 Cs f 1 196 -0.430675 0.228735 1 Cs f -1 + 410 0.066967 0.126112 1 Cs f 2 406 -0.126096 0.066989 1 Cs f -2 + 177 0.064490 0.121393 1 Cs f 1 175 0.121376 -0.064464 1 Cs f -1 + 417 -0.038905 -0.073265 1 Cs f 2 413 0.073256 -0.038918 1 Cs f -2 + + Vector 136 Occ=0.000000D+00 E= 7.481219D-01 + MO Center= -8.7D-10, -2.8D-09, 8.3D-09, r^2= 9.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 190 1.109847 0.421558 1 Cs f 0 197 -0.640388 -0.243241 1 Cs f 0 - 176 0.180510 0.068564 1 Cs f 0 407 0.061199 -0.161121 1 Cs f -1 - 409 0.161121 0.061199 1 Cs f 1 414 -0.035547 0.093586 1 Cs f -1 - 416 -0.093586 -0.035547 1 Cs f 1 393 0.009988 -0.026294 1 Cs f -1 - 395 0.026294 0.009988 1 Cs f 1 - - Vector 137 Occ=0.000000D+00 E= 7.482553D-01 - MO Center= 7.8D-12, -8.9D-12, -1.2D-11, r^2= 1.7D+00 + 190 0.642094 0.998593 1 Cs f 0 197 -0.370492 -0.576194 1 Cs f 0 + 176 0.104433 0.162415 1 Cs f 0 407 0.144971 -0.093217 1 Cs f -1 + 409 0.093216 0.144966 1 Cs f 1 414 -0.084205 0.054144 1 Cs f -1 + 416 -0.054144 -0.084203 1 Cs f 1 393 0.023659 -0.015213 1 Cs f -1 + 395 0.015213 0.023658 1 Cs f 1 + + Vector 137 Occ=0.000000D+00 E= 7.482552D-01 + MO Center= -5.2D-08, -5.9D-08, -8.2D-08, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 189 -0.825806 -0.122351 1 Cs f -1 191 -0.122351 0.825806 1 Cs f 1 - 196 0.476396 0.070583 1 Cs f -1 198 0.070583 -0.476396 1 Cs f 1 - 408 0.040108 -0.270710 1 Cs f 0 415 -0.023292 0.157208 1 Cs f 0 - 175 -0.134309 -0.019899 1 Cs f -1 177 -0.019899 0.134309 1 Cs f 1 - 394 0.006545 -0.044178 1 Cs f 0 - + 189 -0.406688 0.729150 1 Cs f -1 191 0.729063 0.406524 1 Cs f 1 + 196 0.234612 -0.420636 1 Cs f -1 198 -0.420586 -0.234518 1 Cs f 1 + 408 -0.239007 -0.133311 1 Cs f 0 415 0.138797 0.077417 1 Cs f 0 + 175 -0.066144 0.118589 1 Cs f -1 177 0.118575 0.066117 1 Cs f 1 + 394 -0.039004 -0.021755 1 Cs f 0 + Vector 138 Occ=0.000000D+00 E= 7.484066D-01 - MO Center= 6.4D-11, -4.3D-14, -2.2D-12, r^2= 1.6D+00 + MO Center= 3.8D-08, -6.6D-09, -8.3D-09, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 188 -0.711162 -0.432331 1 Cs f -2 192 0.432331 -0.711162 1 Cs f 2 - 195 0.410163 0.249347 1 Cs f -2 199 -0.249347 0.410163 1 Cs f 2 - 407 -0.174382 -0.106011 1 Cs f -1 409 -0.106011 0.174382 1 Cs f 1 - 174 -0.115661 -0.070313 1 Cs f -2 178 0.070313 -0.115661 1 Cs f 2 - 414 0.101244 0.061549 1 Cs f -1 416 0.061549 -0.101244 1 Cs f 1 - - Vector 139 Occ=0.000000D+00 E= 7.485859D-01 - MO Center= 9.5D-11, -6.0D-12, 1.1D-11, r^2= 1.7D+00 + 188 0.821679 -0.132343 1 Cs f -2 192 0.132342 0.821677 1 Cs f 2 + 195 -0.473903 0.076329 1 Cs f -2 199 -0.076328 -0.473902 1 Cs f 2 + 409 -0.032445 -0.201464 1 Cs f 1 407 0.201462 -0.032450 1 Cs f -1 + 174 0.133635 -0.021524 1 Cs f -2 178 0.021524 0.133635 1 Cs f 2 + 416 0.018837 0.116968 1 Cs f 1 414 -0.116967 0.018840 1 Cs f -1 + + Vector 139 Occ=0.000000D+00 E= 7.485858D-01 + MO Center= 1.8D-07, -6.1D-09, 1.0D-09, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 187 0.013322 -0.835034 1 Cs f -3 193 -0.835034 -0.013322 1 Cs f 3 - 194 -0.007681 0.481471 1 Cs f -3 200 0.481471 0.007681 1 Cs f 3 - 406 0.003060 -0.191830 1 Cs f -2 410 0.191830 0.003060 1 Cs f 2 - 173 0.002167 -0.135803 1 Cs f -3 179 -0.135803 -0.002167 1 Cs f 3 - 413 -0.001776 0.111344 1 Cs f -2 417 -0.111344 -0.001776 1 Cs f 2 - - Vector 140 Occ=0.000000D+00 E= 7.500212D-01 - MO Center= -5.1D-17, 6.9D-18, 2.5D-18, r^2= 2.9D-13 + 187 0.781587 0.294258 1 Cs f -3 193 0.294252 -0.781584 1 Cs f 3 + 194 -0.450654 -0.169666 1 Cs f -3 200 -0.169663 0.450652 1 Cs f 3 + 406 0.179544 0.067593 1 Cs f -2 410 -0.067589 0.179545 1 Cs f 2 + 173 0.127111 0.047856 1 Cs f -3 179 0.047855 -0.127110 1 Cs f 3 + 413 -0.104213 -0.039233 1 Cs f -2 417 0.039231 -0.104213 1 Cs f 2 + + Vector 140 Occ=0.000000D+00 E= 7.500211D-01 + MO Center= 5.2D-12, 6.1D-13, -5.9D-12, r^2= 2.8D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 411 0.797731 -0.308730 1 Cs f 3 405 0.308729 0.797730 1 Cs f -3 - 418 -0.462014 0.178804 1 Cs f 3 412 -0.178804 -0.462013 1 Cs f -3 - 397 0.130130 -0.050362 1 Cs f 3 391 0.050362 0.130130 1 Cs f -3 - - Vector 141 Occ=0.000000D+00 E= 7.502565D-01 - MO Center= 3.5D-12, -5.2D-12, -2.1D-11, r^2= 8.8D-02 + 411 -0.719125 -0.463206 1 Cs f 3 405 0.463195 -0.719115 1 Cs f -3 + 418 0.416488 0.268270 1 Cs f 3 412 -0.268264 0.416482 1 Cs f -3 + 397 -0.117308 -0.075561 1 Cs f 3 391 0.075559 -0.117306 1 Cs f -3 + + Vector 141 Occ=0.000000D+00 E= 7.502563D-01 + MO Center= -1.8D-08, -7.2D-09, 5.6D-09, r^2= 8.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 406 -0.062203 -0.831250 1 Cs f -2 410 0.831247 -0.062201 1 Cs f 2 - 413 0.036012 0.481254 1 Cs f -2 417 -0.481252 0.036011 1 Cs f 2 - 187 0.014334 0.191554 1 Cs f -3 193 0.191554 -0.014334 1 Cs f 3 - 392 -0.010146 -0.135591 1 Cs f -2 396 0.135590 -0.010146 1 Cs f 2 - 194 -0.008243 -0.110161 1 Cs f -3 200 -0.110161 0.008243 1 Cs f 3 - - Vector 142 Occ=0.000000D+00 E= 7.504390D-01 - MO Center= -2.1D-12, 1.0D-12, 1.6D-12, r^2= 9.9D-02 + 406 -0.554820 -0.622155 1 Cs f -2 410 0.622135 -0.554740 1 Cs f 2 + 413 0.321214 0.360198 1 Cs f -2 417 -0.360186 0.321168 1 Cs f 2 + 193 0.143367 -0.127836 1 Cs f 3 187 0.127833 0.143361 1 Cs f -3 + 392 -0.090500 -0.101484 1 Cs f -2 396 0.101481 -0.090487 1 Cs f 2 + 200 -0.082450 0.073518 1 Cs f 3 194 -0.073516 -0.082446 1 Cs f -3 + + Vector 142 Occ=0.000000D+00 E= 7.504387D-01 + MO Center= 1.0D-08, -2.0D-08, 1.8D-08, r^2= 9.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 407 -0.210236 0.803600 1 Cs f -1 409 0.803594 0.210235 1 Cs f 1 - 414 0.121683 -0.465117 1 Cs f -1 416 -0.465113 -0.121682 1 Cs f 1 - 192 0.197660 0.051711 1 Cs f 2 188 0.051711 -0.197660 1 Cs f -2 - 393 -0.034292 0.131075 1 Cs f -1 395 0.131074 0.034291 1 Cs f 1 - 199 -0.113641 -0.029730 1 Cs f 2 195 -0.029730 0.113641 1 Cs f -2 - - Vector 143 Occ=0.000000D+00 E= 7.505935D-01 - MO Center= 2.8D-12, -8.8D-12, 1.5D-11, r^2= 8.9D-02 + 407 -0.809307 0.187566 1 Cs f -1 409 0.188087 0.808956 1 Cs f 1 + 414 0.468420 -0.108562 1 Cs f -1 416 -0.108863 -0.468217 1 Cs f 1 + 188 0.199004 -0.046196 1 Cs f -2 192 0.046197 0.199002 1 Cs f 2 + 393 -0.132006 0.030594 1 Cs f -1 395 0.030679 0.131949 1 Cs f 1 + 195 -0.114413 0.026560 1 Cs f -2 199 -0.026560 -0.114413 1 Cs f 2 + + Vector 143 Occ=0.000000D+00 E= 7.505936D-01 + MO Center= 1.4D-08, -2.4D-08, 5.2D-09, r^2= 8.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 408 0.318846 -1.134284 1 Cs f 0 415 -0.184502 0.656360 1 Cs f 0 - 191 0.052423 -0.186494 1 Cs f 1 189 0.186494 0.052423 1 Cs f -1 - 394 0.052005 -0.185006 1 Cs f 0 198 -0.030133 0.107195 1 Cs f 1 - 196 -0.107195 -0.030132 1 Cs f -1 177 0.008523 -0.030319 1 Cs f 1 - 175 0.030319 0.008523 1 Cs f -1 - - Vector 144 Occ=0.000000D+00 E= 7.507299D-01 - MO Center= -9.4D-13, -5.9D-12, -1.2D-13, r^2= 1.3D-01 + 408 -0.189039 1.162979 1 Cs f 0 415 0.109388 -0.672964 1 Cs f 0 + 189 -0.191230 -0.031052 1 Cs f -1 191 -0.031084 0.191207 1 Cs f 1 + 394 -0.030833 0.189686 1 Cs f 0 196 0.109918 0.017848 1 Cs f -1 + 198 0.017867 -0.109905 1 Cs f 1 175 -0.031089 -0.005048 1 Cs f -1 + 177 -0.005054 0.031086 1 Cs f 1 + + Vector 144 Occ=0.000000D+00 E= 7.507301D-01 + MO Center= 1.3D-10, 2.3D-08, 3.0D-08, r^2= 9.7D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 409 0.812068 0.205882 1 Cs f 1 407 0.205879 -0.812062 1 Cs f -1 - 416 -0.469810 -0.119110 1 Cs f 1 414 -0.119108 0.469806 1 Cs f -1 - 190 -0.236512 -0.059962 1 Cs f 0 197 0.135917 0.034459 1 Cs f 0 - 395 0.132447 0.033579 1 Cs f 1 393 0.033579 -0.132446 1 Cs f -1 - 176 -0.038450 -0.009748 1 Cs f 0 - + 409 -0.693243 0.470570 1 Cs f 1 407 0.469965 0.693383 1 Cs f -1 + 416 0.401065 -0.272242 1 Cs f 1 414 -0.271891 -0.401147 1 Cs f -1 + 190 0.201927 -0.136963 1 Cs f 0 197 -0.116042 0.078709 1 Cs f 0 + 395 -0.113067 0.076749 1 Cs f 1 393 0.076650 0.113090 1 Cs f -1 + 176 0.032828 -0.022266 1 Cs f 0 + Vector 145 Occ=0.000000D+00 E= 7.508532D-01 - MO Center= 6.0D-13, -8.3D-13, -1.1D-12, r^2= 4.9D-02 + MO Center= 3.4D-09, -2.7D-09, 6.7D-09, r^2= 4.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 410 -0.741522 0.401579 1 Cs f 2 406 -0.401579 -0.741518 1 Cs f -2 - 417 0.428916 -0.232284 1 Cs f 2 413 0.232284 0.428914 1 Cs f -2 - 189 -0.068062 -0.125678 1 Cs f -1 191 0.125678 -0.068062 1 Cs f 1 - 396 -0.120937 0.065495 1 Cs f 2 392 -0.065495 -0.120937 1 Cs f -2 - 196 0.039106 0.072210 1 Cs f -1 198 -0.072209 0.039106 1 Cs f 1 - - Vector 146 Occ=0.000000D+00 E= 7.509667D-01 - MO Center= -1.0D-12, 1.4D-12, -1.0D-12, r^2= 2.5D-02 + 410 -0.239697 0.808528 1 Cs f 2 406 -0.808476 -0.239639 1 Cs f -2 + 417 0.138647 -0.467674 1 Cs f 2 413 0.467644 0.138613 1 Cs f -2 + 189 -0.137053 -0.040620 1 Cs f -1 191 0.040615 -0.137019 1 Cs f 1 + 396 -0.039093 0.131866 1 Cs f 2 392 -0.131857 -0.039083 1 Cs f -2 + 196 0.078745 0.023339 1 Cs f -1 198 -0.023335 0.078726 1 Cs f 1 + + Vector 146 Occ=0.000000D+00 E= 7.509666D-01 + MO Center= -2.6D-09, -6.4D-09, 1.1D-08, r^2= 2.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 405 0.054426 -0.847443 1 Cs f -3 411 0.847443 0.054426 1 Cs f 3 - 412 -0.031476 0.490099 1 Cs f -3 418 -0.490098 -0.031476 1 Cs f 3 - 391 0.008876 -0.138208 1 Cs f -3 397 0.138208 0.008876 1 Cs f 3 - 188 0.006525 -0.101602 1 Cs f -2 192 -0.101602 -0.006525 1 Cs f 2 - 195 -0.003748 0.058366 1 Cs f -2 199 0.058366 0.003749 1 Cs f 2 - - Vector 147 Occ=0.000000D+00 E= 1.193871D+00 - MO Center= 5.2D-11, 1.7D-11, 5.6D-20, r^2= 1.4D+00 + 405 -0.614872 0.585719 1 Cs f -3 411 -0.585707 -0.614864 1 Cs f 3 + 412 0.355597 -0.338737 1 Cs f -3 418 0.338730 0.355592 1 Cs f 3 + 391 -0.100279 0.095524 1 Cs f -3 397 -0.095522 -0.100277 1 Cs f 3 + 188 -0.073719 0.070223 1 Cs f -2 192 0.070222 0.073715 1 Cs f 2 + 195 0.042349 -0.040340 1 Cs f -2 199 -0.040340 -0.042347 1 Cs f 2 + + Vector 147 Occ=0.000000D+00 E= 1.193870D+00 + MO Center= -1.6D-09, -4.5D-09, -5.8D-14, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 218 -0.702497 -0.063699 1 Cs g 4 210 0.063699 -0.702497 1 Cs g -4 - + 218 -0.176416 0.682962 1 Cs g 4 210 -0.682961 -0.176416 1 Cs g -4 + Vector 148 Occ=0.000000D+00 E= 1.193932D+00 - MO Center= 3.9D-11, 1.3D-11, 1.6D-11, r^2= 1.4D+00 + MO Center= -1.7D-09, 1.9D-08, -2.0D-09, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 211 0.000000 0.704119 1 Cs g -3 217 -0.704116 0.000001 1 Cs g 3 - 428 -0.000000 -0.042161 1 Cs g -4 436 -0.042155 -0.000000 1 Cs g 4 - + 217 -0.696842 -0.100958 1 Cs g 3 211 -0.100958 0.696841 1 Cs g -3 + 428 0.006047 -0.041737 1 Cs g -4 436 -0.041737 -0.006046 1 Cs g 4 + Vector 149 Occ=0.000000D+00 E= 1.193996D+00 - MO Center= 2.8D-11, 1.1D-11, 2.6D-11, r^2= 1.4D+00 + MO Center= -2.4D-08, 7.8D-09, -2.6D-09, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 212 -0.575149 -0.404221 1 Cs g -2 216 -0.404221 0.575149 1 Cs g 2 - 435 -0.033368 0.047478 1 Cs g 3 429 0.047478 0.033368 1 Cs g -3 - + 212 -0.644377 -0.281016 1 Cs g -2 216 -0.281016 0.644376 1 Cs g 2 + 435 -0.023198 0.053192 1 Cs g 3 429 0.053192 0.023198 1 Cs g -3 + Vector 150 Occ=0.000000D+00 E= 1.194062D+00 - MO Center= 3.7D-11, 1.0D-12, 3.1D-11, r^2= 1.4D+00 + MO Center= 2.3D-09, -3.0D-09, 1.6D-10, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 213 0.050644 -0.700202 1 Cs g -1 215 0.700200 0.050643 1 Cs g 1 - 434 0.068472 0.004952 1 Cs g 2 430 -0.004951 0.068455 1 Cs g -2 - + 215 -0.381048 -0.589618 1 Cs g 1 213 -0.589618 0.381048 1 Cs g -1 + 434 -0.037254 -0.057645 1 Cs g 2 430 0.057645 -0.037253 1 Cs g -2 + Vector 151 Occ=0.000000D+00 E= 1.194131D+00 - MO Center= 1.7D-11, 1.9D-11, 3.0D-11, r^2= 1.3D+00 + MO Center= 3.9D-09, 3.8D-08, -2.0D-09, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 214 -0.680651 -0.721365 1 Cs g 0 431 -0.055064 0.051956 1 Cs g -1 - 433 -0.051955 -0.055063 1 Cs g 1 - + 214 0.974875 -0.182403 1 Cs g 0 433 0.074416 -0.013925 1 Cs g 1 + 431 -0.013923 -0.074415 1 Cs g -1 + Vector 152 Occ=0.000000D+00 E= 1.194204D+00 - MO Center= 1.5D-11, 1.8D-12, 2.8D-11, r^2= 1.4D+00 + MO Center= 1.1D-09, -4.1D-10, 1.3D-09, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 215 0.700865 0.004783 1 Cs g 1 213 -0.004784 0.700864 1 Cs g -1 - 432 -0.112456 -0.000767 1 Cs g 0 - + 213 -0.642988 -0.278926 1 Cs g -1 215 -0.278926 0.642988 1 Cs g 1 + 432 0.044756 -0.103173 1 Cs g 0 + Vector 153 Occ=0.000000D+00 E= 1.194280D+00 - MO Center= 8.9D-12, 1.8D-11, 2.4D-11, r^2= 1.4D+00 + MO Center= -1.8D-08, -1.0D-08, -6.4D-10, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 216 0.667002 -0.215243 1 Cs g 2 212 -0.215243 -0.667001 1 Cs g -2 - 431 -0.024447 -0.075758 1 Cs g -1 433 -0.075757 0.024447 1 Cs g 1 - + 216 0.224393 -0.663979 1 Cs g 2 212 -0.663979 -0.224393 1 Cs g -2 + 433 -0.025486 0.075416 1 Cs g 1 431 -0.075415 -0.025487 1 Cs g -1 + Vector 154 Occ=0.000000D+00 E= 1.194361D+00 - MO Center= 1.0D-11, 2.5D-11, 1.3D-11, r^2= 1.4D+00 + MO Center= -6.6D-09, 2.1D-08, -2.9D-09, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 217 0.608000 0.349778 1 Cs g 3 211 -0.349776 0.607997 1 Cs g -3 - 434 -0.064583 -0.037154 1 Cs g 2 430 -0.037147 0.064570 1 Cs g -2 - + 211 -0.013562 -0.701302 1 Cs g -3 217 -0.701301 0.013562 1 Cs g 3 + 434 0.074477 -0.001440 1 Cs g 2 430 -0.001440 -0.074477 1 Cs g -2 + Vector 155 Occ=0.000000D+00 E= 1.194447D+00 - MO Center= 1.4D-11, 3.2D-11, 1.0D-18, r^2= 1.4D+00 + MO Center= 2.2D-09, -9.9D-10, -1.4D-14, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 210 -0.572114 0.408194 1 Cs g -4 218 -0.408194 -0.572114 1 Cs g 4 - 435 0.034942 0.048975 1 Cs g 3 429 -0.048974 0.034942 1 Cs g -3 - - Vector 156 Occ=0.000000D+00 E= 1.196821D+00 - MO Center= 2.6D-18, 2.7D-16, -2.9D-15, r^2= 1.2D-08 + 210 -0.697949 0.082489 1 Cs g -4 218 -0.082489 -0.697949 1 Cs g 4 + 435 0.007068 0.059753 1 Cs g 3 429 -0.059739 0.007055 1 Cs g -3 + + Vector 156 Occ=0.000000D+00 E= 1.196820D+00 + MO Center= -1.2D-13, 2.7D-14, -4.8D-14, r^2= 6.1D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 428 0.000000 0.706256 1 Cs g -4 436 -0.704476 0.000000 1 Cs g 4 - + 436 -0.070153 -0.701872 1 Cs g 4 428 -0.701866 0.070156 1 Cs g -4 + Vector 157 Occ=0.000000D+00 E= 1.196912D+00 - MO Center= 5.6D-13, -2.3D-13, 5.6D-17, r^2= 1.0D-02 + MO Center= 1.1D-09, -2.7D-10, 7.7D-14, r^2= 1.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 435 0.019531 -0.702533 1 Cs g 3 429 0.702517 0.019531 1 Cs g -3 - 210 -0.060138 -0.001672 1 Cs g -4 218 0.001672 -0.060138 1 Cs g 4 - + 429 -0.476843 -0.516279 1 Cs g -3 435 -0.516379 0.476732 1 Cs g 3 + 210 0.040815 0.044200 1 Cs g -4 218 -0.044199 0.040814 1 Cs g 4 + Vector 158 Occ=0.000000D+00 E= 1.196997D+00 - MO Center= 6.8D-13, -4.2D-13, 4.0D-13, r^2= 1.6D-02 + MO Center= -2.6D-09, -9.7D-10, 2.0D-10, r^2= 1.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 434 -0.692723 0.114983 1 Cs g 2 430 0.114716 0.691185 1 Cs g -2 - 211 -0.012199 -0.073495 1 Cs g -3 217 -0.073494 0.012199 1 Cs g 3 - + 434 -0.147174 0.685810 1 Cs g 2 430 0.685806 0.147177 1 Cs g -2 + 211 -0.072832 -0.015630 1 Cs g -3 217 -0.015629 0.072832 1 Cs g 3 + Vector 159 Occ=0.000000D+00 E= 1.197077D+00 - MO Center= 6.9D-13, -4.5D-13, 9.0D-13, r^2= 1.8D-02 + MO Center= 1.6D-10, -1.7D-10, -1.7D-10, r^2= 1.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 431 -0.699280 -0.048419 1 Cs g -1 433 -0.048389 0.699092 1 Cs g 1 - 212 0.079415 0.005498 1 Cs g -2 216 -0.005498 0.079413 1 Cs g 2 - + 433 -0.558277 0.423720 1 Cs g 1 431 -0.423708 -0.558273 1 Cs g -1 + 216 -0.063430 0.048103 1 Cs g 2 212 0.048150 0.063389 1 Cs g -2 + Vector 160 Occ=0.000000D+00 E= 1.197152D+00 - MO Center= 1.2D-12, 7.2D-15, 3.7D-12, r^2= 1.8D-02 + MO Center= 1.2D-09, -3.7D-10, 1.8D-09, r^2= 1.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 432 -0.991152 0.007294 1 Cs g 0 213 -0.000590 -0.079526 1 Cs g -1 - 215 -0.079510 0.000581 1 Cs g 1 - + 432 0.970542 0.201204 1 Cs g 0 213 -0.016143 0.077867 1 Cs g -1 + 215 0.077866 0.016142 1 Cs g 1 + Vector 161 Occ=0.000000D+00 E= 1.197223D+00 - MO Center= 8.4D-14, 4.6D-14, 2.5D-14, r^2= 4.0D-04 + MO Center= -7.4D-11, 1.1D-11, 7.4D-11, r^2= 1.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 433 -0.077364 0.697106 1 Cs g 1 431 0.696916 0.077360 1 Cs g -1 - 214 0.011811 -0.106410 1 Cs g 0 - + 431 -0.688769 -0.131949 1 Cs g -1 433 0.131941 -0.688761 1 Cs g 1 + 214 -0.020144 0.105152 1 Cs g 0 + Vector 162 Occ=0.000000D+00 E= 1.197291D+00 - MO Center= 6.0D-13, -2.5D-13, 1.4D-12, r^2= 1.4D-02 + MO Center= -7.1D-10, 9.8D-10, 2.0D-09, r^2= 1.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 430 0.096750 -0.696107 1 Cs g -2 434 -0.694561 -0.096524 1 Cs g 2 - 215 0.067996 0.009455 1 Cs g 1 213 0.009443 -0.067980 1 Cs g -1 - + 430 0.596303 -0.370395 1 Cs g -2 434 -0.370396 -0.596299 1 Cs g 2 + 213 0.058299 -0.036213 1 Cs g -1 215 0.036212 0.058298 1 Cs g 1 + Vector 163 Occ=0.000000D+00 E= 1.197356D+00 - MO Center= 3.1D-13, -1.5D-15, 1.1D-12, r^2= 9.7D-03 + MO Center= 3.5D-09, 2.6D-09, 1.5D-09, r^2= 9.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 429 -0.702517 -0.025553 1 Cs g -3 435 0.025551 -0.702502 1 Cs g 3 - 216 -0.002109 0.057993 1 Cs g 2 212 -0.057991 -0.002109 1 Cs g -2 - + 435 -0.470420 -0.522194 1 Cs g 3 429 -0.522094 0.470530 1 Cs g -3 + 212 -0.043077 0.038872 1 Cs g -2 216 0.038804 0.043128 1 Cs g 2 + Vector 164 Occ=0.000000D+00 E= 1.197419D+00 - MO Center= 1.4D-13, 1.6D-14, 6.3D-13, r^2= 5.1D-03 + MO Center= -3.2D-10, -9.8D-11, -1.9D-10, r^2= 5.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 436 -0.704995 -0.000000 1 Cs g 4 428 -0.000000 -0.703212 1 Cs g -4 - 211 -0.000000 -0.042160 1 Cs g -3 217 0.042154 0.000001 1 Cs g 3 - + 428 -0.623120 -0.327652 1 Cs g -4 436 -0.327653 0.623119 1 Cs g 4 + 217 0.019625 -0.037322 1 Cs g 3 211 -0.037322 -0.019625 1 Cs g -3 + Vector 165 Occ=0.000000D+00 E= 1.501921D+00 - MO Center= -6.8D-09, 2.3D-10, -5.8D-10, r^2= 2.4D+00 + MO Center= 7.9D-08, 1.5D-08, -2.8D-07, r^2= 4.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 26 -5.417058 5.267700 1 Cs s 25 4.909192 -4.773837 1 Cs s - 27 4.054197 -3.942416 1 Cs s 28 -2.446461 2.379008 1 Cs s - 24 -2.442098 2.374765 1 Cs s 29 1.325123 -1.288587 1 Cs s - 30 -0.607080 0.590342 1 Cs s 21 0.515005 -0.500805 1 Cs s - 23 0.433903 -0.421939 1 Cs s 22 -0.310002 0.301455 1 Cs s - + 26 7.556003 0.000000 1 Cs s 25 -6.847604 -0.000000 1 Cs s + 27 -5.655011 -0.000000 1 Cs s 28 3.412455 0.000000 1 Cs s + 24 3.406369 -0.000000 1 Cs s 29 -1.848352 -0.000000 1 Cs s + 30 0.846787 0.000000 1 Cs s 21 -0.718356 0.000000 1 Cs s + 23 -0.605231 0.000000 1 Cs s 22 0.432408 -0.000000 1 Cs s + Vector 166 Occ=0.000000D+00 E= 1.506427D+00 - MO Center= -7.5D-17, -1.6D-14, 2.3D-15, r^2= 4.7D-11 + MO Center= -1.0D-14, 1.4D-14, -2.5D-15, r^2= 4.7D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 244 0.034756 7.548958 1 Cs s 243 -0.031532 -6.848637 1 Cs s - 245 -0.025985 -5.643807 1 Cs s 242 0.015694 3.408685 1 Cs s - 246 0.015660 3.401267 1 Cs s 247 -0.008477 -1.841114 1 Cs s - 248 0.003883 0.843356 1 Cs s 239 -0.003311 -0.719141 1 Cs s - 241 -0.002782 -0.604287 1 Cs s 240 0.001988 0.431846 1 Cs s - + 244 3.871255 -6.480845 1 Cs s 243 -3.512117 5.879614 1 Cs s + 245 -2.894256 4.845257 1 Cs s 242 1.748041 -2.926385 1 Cs s + 246 1.744237 -2.920017 1 Cs s 247 -0.944160 1.580612 1 Cs s + 248 0.432490 -0.724029 1 Cs s 239 -0.368790 0.617389 1 Cs s + 241 -0.309890 0.518785 1 Cs s 240 0.221459 -0.370743 1 Cs s + Vector 167 Occ=0.000000D+00 E= 1.570777D+00 - MO Center= -3.7D-09, -2.3D-09, -1.0D-09, r^2= 1.1D+00 + MO Center= -1.3D-06, 2.6D-06, 1.0D-07, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 153 -1.159307 -0.295101 1 Cs d -2 157 0.295101 -1.159307 1 Cs d 2 - 158 0.986670 0.251156 1 Cs d -2 162 -0.251156 0.986670 1 Cs d 2 - 372 0.523097 0.133154 1 Cs d -1 374 0.133154 -0.523097 1 Cs d 1 - 163 -0.515498 -0.131220 1 Cs d -2 167 0.131220 -0.515498 1 Cs d 2 - 377 -0.446458 -0.113646 1 Cs d -1 379 -0.113646 0.446458 1 Cs d 1 - - Vector 168 Occ=0.000000D+00 E= 1.571228D+00 - MO Center= -1.5D-09, -1.7D-09, -1.7D-09, r^2= 8.7D-01 + 153 -1.055247 0.563499 1 Cs d -2 157 -0.563498 -1.055247 1 Cs d 2 + 158 0.898106 -0.479586 1 Cs d -2 162 0.479586 0.898106 1 Cs d 2 + 372 0.476144 -0.254259 1 Cs d -1 374 -0.254259 -0.476144 1 Cs d 1 + 167 -0.250565 -0.469226 1 Cs d 2 163 -0.469226 0.250565 1 Cs d -2 + 377 -0.406384 0.217008 1 Cs d -1 379 0.217007 0.406384 1 Cs d 1 + + Vector 168 Occ=0.000000D+00 E= 1.571227D+00 + MO Center= 1.9D-07, -3.5D-06, 4.0D-08, r^2= 8.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 373 0.920741 -0.600970 1 Cs d 0 154 0.577894 0.885386 1 Cs d -1 - 156 0.885386 -0.577894 1 Cs d 1 378 -0.785614 0.512772 1 Cs d 0 - 159 -0.491696 -0.753323 1 Cs d -1 161 -0.753323 0.491696 1 Cs d 1 - 383 0.409886 -0.267534 1 Cs d 0 164 0.256873 0.393553 1 Cs d -1 - 166 0.393553 -0.256873 1 Cs d 1 368 -0.302793 0.197634 1 Cs d 0 - + 373 -0.143282 -1.090138 1 Cs d 0 156 -0.137781 -1.048278 1 Cs d 1 + 154 1.048278 -0.137779 1 Cs d -1 378 0.122254 0.930151 1 Cs d 0 + 161 0.117230 0.891918 1 Cs d 1 159 -0.891918 0.117228 1 Cs d -1 + 383 -0.063785 -0.485297 1 Cs d 0 166 -0.061244 -0.465959 1 Cs d 1 + 164 0.465959 -0.061243 1 Cs d -1 368 0.047119 0.358500 1 Cs d 0 + Vector 169 Occ=0.000000D+00 E= 1.571696D+00 - MO Center= -7.4D-10, 1.2D-09, -7.3D-10, r^2= 4.0D-01 + MO Center= 3.6D-08, 1.3D-08, -1.9D-07, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 155 0.714544 -1.023255 1 Cs d 0 160 -0.607782 0.870368 1 Cs d 0 - 374 -0.556088 0.796339 1 Cs d 1 372 0.796339 0.556088 1 Cs d -1 - 379 0.474334 -0.679265 1 Cs d 1 377 -0.679265 -0.474334 1 Cs d -1 - 165 0.317495 -0.454665 1 Cs d 0 384 -0.247460 0.354372 1 Cs d 1 - 382 0.354372 0.247460 1 Cs d -1 150 -0.235990 0.337946 1 Cs d 0 - + 155 -1.248048 0.000164 1 Cs d 0 160 1.061573 -0.000140 1 Cs d 0 + 374 0.971283 -0.000128 1 Cs d 1 372 -0.000128 -0.971283 1 Cs d -1 + 379 -0.828489 0.000109 1 Cs d 1 377 0.000109 0.828489 1 Cs d -1 + 165 -0.554548 0.000073 1 Cs d 0 384 0.432222 -0.000057 1 Cs d 1 + 382 -0.000057 -0.432222 1 Cs d -1 150 0.412188 -0.000054 1 Cs d 0 + Vector 170 Occ=0.000000D+00 E= 1.572185D+00 - MO Center= 4.8D-10, 1.7D-10, -5.5D-10, r^2= 3.2D-01 + MO Center= -5.3D-06, 9.7D-07, -4.0D-06, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 375 0.822778 0.797807 1 Cs d 2 371 -0.797807 0.822778 1 Cs d -2 - 380 -0.701596 -0.680304 1 Cs d 2 376 0.680304 -0.701596 1 Cs d -2 - 156 -0.458889 -0.444962 1 Cs d 1 154 -0.444962 0.458889 1 Cs d -1 - 161 0.390203 0.378361 1 Cs d 1 159 0.378361 -0.390203 1 Cs d -1 - 385 0.365993 0.354885 1 Cs d 2 381 -0.354885 0.365993 1 Cs d -2 - + 375 -1.145707 -0.028582 1 Cs d 2 371 0.028582 -1.145706 1 Cs d -2 + 380 0.976963 0.024372 1 Cs d 2 376 -0.024372 0.976963 1 Cs d -2 + 154 0.015943 -0.638996 1 Cs d -1 156 0.638995 0.015940 1 Cs d 1 + 159 -0.013556 0.543352 1 Cs d -1 161 -0.543352 -0.013554 1 Cs d 1 + 385 -0.509640 -0.012714 1 Cs d 2 381 0.012714 -0.509640 1 Cs d -2 + Vector 171 Occ=0.000000D+00 E= 1.583337D+00 - MO Center= 5.9D-09, 3.1D-09, 2.0D-12, r^2= 9.9D-01 + MO Center= -7.7D-07, -3.7D-06, -1.3D-09, r^2= 9.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 193 -0.825517 0.005923 1 Cs f 3 187 0.005923 0.825517 1 Cs f -3 - 186 0.722390 -0.005183 1 Cs f 3 180 -0.005183 -0.722390 1 Cs f -3 - 200 0.321320 -0.002306 1 Cs f 3 194 -0.002306 -0.321320 1 Cs f -3 - 179 0.230407 -0.001653 1 Cs f 3 173 -0.001653 -0.230407 1 Cs f -3 - + 187 0.718246 -0.407142 1 Cs f -3 193 0.407047 0.718122 1 Cs f 3 + 180 -0.628520 0.356280 1 Cs f -3 186 -0.356197 -0.628411 1 Cs f 3 + 194 -0.279566 0.158474 1 Cs f -3 200 -0.158437 -0.279518 1 Cs f 3 + 173 -0.200467 0.113636 1 Cs f -3 179 -0.113609 -0.200432 1 Cs f 3 + Vector 172 Occ=0.000000D+00 E= 1.583395D+00 - MO Center= 2.3D-09, 1.8D-09, -8.8D-10, r^2= 9.8D-01 + MO Center= -4.7D-07, 2.6D-07, -4.2D-07, r^2= 9.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 192 -0.735542 0.367526 1 Cs f 2 188 -0.367526 -0.735542 1 Cs f -2 - 185 0.643692 -0.321632 1 Cs f 2 181 0.321632 0.643692 1 Cs f -2 - 199 0.286291 -0.143050 1 Cs f 2 195 0.143050 0.286291 1 Cs f -2 - 178 0.205221 -0.102542 1 Cs f 2 174 0.102542 0.205221 1 Cs f -2 - 411 -0.066323 0.033139 1 Cs f 3 405 0.033139 0.066323 1 Cs f -3 - + 188 -0.211323 -0.794660 1 Cs f -2 192 -0.794612 0.211292 1 Cs f 2 + 181 0.184934 0.695429 1 Cs f -2 185 0.695387 -0.184907 1 Cs f 2 + 195 0.082252 0.309301 1 Cs f -2 199 0.309283 -0.082240 1 Cs f 2 + 174 0.058960 0.221715 1 Cs f -2 178 0.221702 -0.058952 1 Cs f 2 + 411 -0.071647 0.019048 1 Cs f 3 405 0.019056 0.071645 1 Cs f -3 + Vector 173 Occ=0.000000D+00 E= 1.583456D+00 - MO Center= 3.7D-10, -4.9D-10, 1.4D-09, r^2= 9.8D-01 + MO Center= -1.1D-07, -2.2D-07, 8.6D-07, r^2= 9.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 191 0.807625 0.137675 1 Cs f 1 189 0.137675 -0.807625 1 Cs f -1 - 184 -0.706819 -0.120491 1 Cs f 1 182 -0.120491 0.706819 1 Cs f -1 - 198 -0.314339 -0.053585 1 Cs f 1 196 -0.053585 0.314339 1 Cs f -1 - 177 -0.225247 -0.038398 1 Cs f 1 175 -0.038398 0.225247 1 Cs f -1 - 410 0.100840 0.017190 1 Cs f 2 406 -0.017190 0.100840 1 Cs f -2 - + 191 -0.772639 -0.272488 1 Cs f 1 189 -0.272491 0.772628 1 Cs f -1 + 184 0.676199 0.238477 1 Cs f 1 182 0.238479 -0.676190 1 Cs f -1 + 198 0.300722 0.106056 1 Cs f 1 196 0.106057 -0.300718 1 Cs f -1 + 177 0.215489 0.075997 1 Cs f 1 175 0.075998 -0.215486 1 Cs f -1 + 406 0.034030 -0.096474 1 Cs f -2 410 -0.096465 -0.034015 1 Cs f 2 + Vector 174 Occ=0.000000D+00 E= 1.583521D+00 - MO Center= -1.1D-09, -8.7D-10, 7.2D-10, r^2= 1.8D+00 + MO Center= 5.8D-06, 4.6D-06, -1.4D-07, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 190 -1.119960 0.282933 1 Cs f 0 183 0.980234 -0.247635 1 Cs f 0 - 197 0.435892 -0.110119 1 Cs f 0 176 0.312232 -0.078878 1 Cs f 0 - 407 0.029578 0.117081 1 Cs f -1 409 -0.117081 0.029578 1 Cs f 1 - 400 -0.025787 -0.102076 1 Cs f -1 402 0.102076 -0.025787 1 Cs f 1 - 414 -0.011514 -0.045577 1 Cs f -1 416 0.045577 -0.011514 1 Cs f 1 - + 190 -1.144566 -0.155992 1 Cs f 0 183 1.001770 0.136530 1 Cs f 0 + 197 0.445469 0.060712 1 Cs f 0 176 0.319091 0.043489 1 Cs f 0 + 409 -0.119678 -0.016303 1 Cs f 1 407 -0.016315 0.119615 1 Cs f -1 + 402 0.104339 0.014214 1 Cs f 1 400 0.014224 -0.104285 1 Cs f -1 + 416 0.046588 0.006346 1 Cs f 1 414 0.006351 -0.046564 1 Cs f -1 + Vector 175 Occ=0.000000D+00 E= 1.583592D+00 - MO Center= -2.4D-10, 2.5D-10, 1.1D-09, r^2= 9.7D-01 + MO Center= -3.4D-07, -4.2D-07, 2.9D-06, r^2= 9.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 189 -0.571413 -0.581407 1 Cs f -1 191 -0.581407 0.571413 1 Cs f 1 - 182 0.500160 0.508908 1 Cs f -1 184 0.508908 -0.500160 1 Cs f 1 - 196 0.222389 0.226279 1 Cs f -1 198 0.226279 -0.222389 1 Cs f 1 - 175 0.159234 0.162019 1 Cs f -1 177 0.162019 -0.159234 1 Cs f 1 - 408 0.132695 -0.130414 1 Cs f 0 401 -0.115696 0.113708 1 Cs f 0 - + 189 -0.112583 -0.807391 1 Cs f -1 191 -0.807381 0.112588 1 Cs f 1 + 182 0.098545 0.706712 1 Cs f -1 184 0.706704 -0.098549 1 Cs f 1 + 196 0.043816 0.314229 1 Cs f -1 198 0.314225 -0.043818 1 Cs f 1 + 175 0.031373 0.224993 1 Cs f -1 177 0.224991 -0.031375 1 Cs f 1 + 408 0.184270 -0.025695 1 Cs f 0 401 -0.160665 0.022403 1 Cs f 0 + Vector 176 Occ=0.000000D+00 E= 1.583670D+00 - MO Center= 5.4D-10, 3.3D-10, 1.1D-09, r^2= 9.7D-01 + MO Center= 6.8D-07, -2.1D-06, 3.6D-07, r^2= 9.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 188 0.777401 -0.244875 1 Cs f -2 192 0.244875 0.777401 1 Cs f 2 - 181 -0.680517 0.214357 1 Cs f -2 185 -0.214357 -0.680517 1 Cs f 2 - 195 -0.302547 0.095300 1 Cs f -2 199 -0.095300 -0.302547 1 Cs f 2 - 174 -0.216534 0.068206 1 Cs f -2 178 -0.068206 -0.216534 1 Cs f 2 - 407 0.126664 -0.039898 1 Cs f -1 409 -0.039898 -0.126664 1 Cs f 1 - + 192 -0.688411 0.436404 1 Cs f 2 188 0.436390 0.688358 1 Cs f -2 + 185 0.602617 -0.382017 1 Cs f 2 181 -0.382005 -0.602571 1 Cs f -2 + 199 0.267914 -0.169839 1 Cs f 2 195 -0.169833 -0.267894 1 Cs f -2 + 178 0.191747 -0.121554 1 Cs f 2 174 -0.121550 -0.191732 1 Cs f -2 + 407 0.071094 0.112188 1 Cs f -1 409 0.112133 -0.071103 1 Cs f 1 + Vector 177 Occ=0.000000D+00 E= 1.583758D+00 - MO Center= 2.8D-09, 1.7D-09, -9.3D-13, r^2= 9.7D-01 + MO Center= 4.8D-06, 8.7D-07, 1.1D-09, r^2= 9.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 187 0.014648 -0.817512 1 Cs f -3 193 -0.817512 -0.014648 1 Cs f 3 - 180 -0.012824 0.715693 1 Cs f -3 186 0.715693 0.012824 1 Cs f 3 - 194 -0.005701 0.318145 1 Cs f -3 200 0.318145 0.005701 1 Cs f 3 - 173 -0.004078 0.227586 1 Cs f -3 179 0.227586 0.004078 1 Cs f 3 - 410 0.116228 0.002083 1 Cs f 2 406 0.002083 -0.116228 1 Cs f -2 - + 193 0.505570 0.642701 1 Cs f 3 187 -0.642565 0.505493 1 Cs f -3 + 186 -0.442603 -0.562654 1 Cs f 3 180 0.562535 -0.442536 1 Cs f -3 + 200 -0.196749 -0.250115 1 Cs f 3 194 0.250062 -0.196719 1 Cs f -3 + 179 -0.140745 -0.178921 1 Cs f 3 173 0.178883 -0.140724 1 Cs f -3 + 410 -0.071882 -0.091372 1 Cs f 2 406 -0.091364 0.071859 1 Cs f -2 + Vector 178 Occ=0.000000D+00 E= 1.585009D+00 - MO Center= 2.5D-16, -1.8D-17, 5.2D-17, r^2= 4.5D-14 + MO Center= 8.9D-11, -8.7D-11, 4.0D-11, r^2= 6.9D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 411 0.824231 0.069818 1 Cs f 3 405 -0.069818 0.824231 1 Cs f -3 - 404 -0.719676 -0.060961 1 Cs f 3 398 0.060961 -0.719676 1 Cs f -3 - 418 -0.320654 -0.027161 1 Cs f 3 412 0.027161 -0.320654 1 Cs f -3 - 397 -0.229389 -0.019431 1 Cs f 3 391 0.019431 -0.229389 1 Cs f -3 - + 405 0.797681 -0.218945 1 Cs f -3 411 -0.218930 -0.797685 1 Cs f 3 + 398 -0.696494 0.191171 1 Cs f -3 404 0.191159 0.696497 1 Cs f 3 + 412 -0.310325 0.085177 1 Cs f -3 418 0.085171 0.310327 1 Cs f 3 + 391 -0.222000 0.060934 1 Cs f -3 397 0.060930 0.222001 1 Cs f 3 + Vector 179 Occ=0.000000D+00 E= 1.585116D+00 - MO Center= 1.5D-10, 3.1D-11, 2.7D-12, r^2= 2.0D-02 + MO Center= 8.4D-09, 5.6D-08, 5.0D-12, r^2= 2.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 410 -0.818542 0.028067 1 Cs f 2 406 0.028068 0.818542 1 Cs f -2 - 403 0.714788 -0.024509 1 Cs f 2 399 -0.024510 -0.714788 1 Cs f -2 - 417 0.318427 -0.010919 1 Cs f 2 413 -0.010919 -0.318427 1 Cs f -2 - 396 0.227671 -0.007807 1 Cs f 2 392 -0.007807 -0.227671 1 Cs f -2 - 187 -0.003986 -0.116241 1 Cs f -3 193 -0.116241 0.003986 1 Cs f 3 - + 410 0.375772 -0.727733 1 Cs f 2 406 -0.727735 -0.375767 1 Cs f -2 + 403 -0.328141 0.635489 1 Cs f 2 399 0.635490 0.328137 1 Cs f -2 + 417 -0.146182 0.283101 1 Cs f 2 413 0.283101 0.146180 1 Cs f -2 + 396 -0.104518 0.202413 1 Cs f 2 392 0.202414 0.104517 1 Cs f -2 + 193 0.053356 -0.103355 1 Cs f 3 187 0.103342 0.053364 1 Cs f -3 + Vector 180 Occ=0.000000D+00 E= 1.585208D+00 - MO Center= 1.2D-10, 1.1D-10, 1.6D-10, r^2= 2.6D-02 + MO Center= 8.8D-09, 2.5D-08, 4.7D-08, r^2= 2.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 407 0.689171 -0.437954 1 Cs f -1 409 -0.437953 -0.689169 1 Cs f 1 - 400 -0.601873 0.382477 1 Cs f -1 402 0.382477 0.601871 1 Cs f 1 - 414 -0.268089 0.170365 1 Cs f -1 416 0.170365 0.268088 1 Cs f 1 - 393 -0.191589 0.121751 1 Cs f -1 395 0.121751 0.191589 1 Cs f 1 - 192 -0.071276 -0.112160 1 Cs f 2 188 -0.112160 0.071276 1 Cs f -2 - - Vector 181 Occ=0.000000D+00 E= 1.585292D+00 - MO Center= -1.3D-10, 1.9D-10, 2.4D-10, r^2= 2.5D-02 + 409 0.252667 0.776480 1 Cs f 1 407 -0.776505 0.252580 1 Cs f -1 + 402 -0.220661 -0.678122 1 Cs f 1 400 0.678144 -0.220585 1 Cs f -1 + 416 -0.098288 -0.302052 1 Cs f 1 414 0.302062 -0.098254 1 Cs f -1 + 395 -0.070241 -0.215861 1 Cs f 1 393 0.215868 -0.070217 1 Cs f -1 + 192 0.041119 0.126368 1 Cs f 2 188 0.126369 -0.041115 1 Cs f -2 + + Vector 181 Occ=0.000000D+00 E= 1.585291D+00 + MO Center= -4.4D-08, -1.3D-08, 3.4D-07, r^2= 2.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 408 0.831606 -0.801727 1 Cs f 0 401 -0.726328 0.700232 1 Cs f 0 - 415 -0.323486 0.311863 1 Cs f 0 394 -0.231081 0.222778 1 Cs f 0 - 191 0.094791 -0.091386 1 Cs f 1 189 0.091386 0.094791 1 Cs f -1 - 184 -0.083119 0.080133 1 Cs f 1 182 -0.080133 -0.083119 1 Cs f -1 - 198 -0.036865 0.035541 1 Cs f 1 196 -0.035541 -0.036865 1 Cs f -1 - + 408 1.048565 0.484609 1 Cs f 0 401 -0.915821 -0.423259 1 Cs f 0 + 415 -0.407880 -0.188507 1 Cs f 0 394 -0.291368 -0.134660 1 Cs f 0 + 191 0.119522 0.055238 1 Cs f 1 189 -0.055238 0.119522 1 Cs f -1 + 184 -0.104805 -0.048437 1 Cs f 1 182 0.048436 -0.104805 1 Cs f -1 + 198 -0.046483 -0.021483 1 Cs f 1 196 0.021483 -0.046483 1 Cs f -1 + Vector 182 Occ=0.000000D+00 E= 1.585368D+00 - MO Center= 1.8D-10, 7.4D-10, 3.3D-10, r^2= 4.2D-02 + MO Center= -2.5D-07, -1.9D-07, 9.4D-08, r^2= 3.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 409 -0.816594 -0.056114 1 Cs f 1 407 -0.056115 0.816592 1 Cs f -1 - 402 0.713273 0.049014 1 Cs f 1 400 0.049015 -0.713271 1 Cs f -1 - 416 0.317636 0.021827 1 Cs f 1 414 0.021827 -0.317636 1 Cs f -1 - 395 0.226815 0.015586 1 Cs f 1 393 0.015586 -0.226815 1 Cs f -1 - 190 0.170542 0.011719 1 Cs f 0 183 -0.149555 -0.010277 1 Cs f 0 - + 407 -0.216989 -0.789237 1 Cs f -1 409 0.789207 -0.217077 1 Cs f 1 + 400 0.189534 0.689377 1 Cs f -1 402 -0.689351 0.189611 1 Cs f 1 + 414 0.084404 0.306995 1 Cs f -1 416 -0.306984 0.084438 1 Cs f 1 + 393 0.060270 0.219217 1 Cs f -1 395 -0.219208 0.060295 1 Cs f 1 + 190 -0.164815 0.045327 1 Cs f 0 183 0.144533 -0.039749 1 Cs f 0 + Vector 183 Occ=0.000000D+00 E= 1.585438D+00 - MO Center= 6.7D-11, 6.3D-11, -2.4D-11, r^2= 1.5D-02 + MO Center= -3.8D-09, 3.3D-09, 1.9D-08, r^2= 1.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 406 0.406539 -0.713372 1 Cs f -2 410 -0.713371 -0.406540 1 Cs f 2 - 399 -0.355127 0.623157 1 Cs f -2 403 0.623157 0.355128 1 Cs f 2 - 413 -0.158130 0.277477 1 Cs f -2 417 0.277477 0.158130 1 Cs f 2 - 392 -0.112876 0.198069 1 Cs f -2 396 0.198068 0.112876 1 Cs f 2 - 189 0.050703 -0.088971 1 Cs f -1 191 0.088971 0.050703 1 Cs f 1 - + 406 -0.292347 0.767273 1 Cs f -2 410 0.767270 0.292351 1 Cs f 2 + 399 0.255376 -0.670242 1 Cs f -2 403 -0.670239 -0.255379 1 Cs f 2 + 413 0.113713 -0.298443 1 Cs f -2 417 -0.298442 -0.113714 1 Cs f 2 + 392 0.081171 -0.213034 1 Cs f -2 396 -0.213033 -0.081172 1 Cs f 2 + 189 -0.036462 0.095696 1 Cs f -1 191 -0.095688 -0.036460 1 Cs f 1 + Vector 184 Occ=0.000000D+00 E= 1.585504D+00 - MO Center= 1.4D-10, 7.3D-11, -1.8D-10, r^2= 8.0D-03 + MO Center= -2.1D-07, 1.2D-07, -1.2D-07, r^2= 8.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 405 0.393828 0.723963 1 Cs f -3 411 -0.723962 0.393828 1 Cs f 3 - 398 -0.344048 -0.632452 1 Cs f -3 404 0.632452 -0.344048 1 Cs f 3 - 412 -0.153182 -0.281589 1 Cs f -3 418 0.281589 -0.153182 1 Cs f 3 - 391 -0.109308 -0.200937 1 Cs f -3 397 0.200937 -0.109308 1 Cs f 3 - 188 0.035471 0.065206 1 Cs f -2 192 0.065206 -0.035471 1 Cs f 2 - + 411 0.801103 -0.193538 1 Cs f 3 405 -0.193552 -0.801099 1 Cs f -3 + 404 -0.699842 0.169075 1 Cs f 3 398 0.169087 0.699839 1 Cs f -3 + 418 -0.311593 0.075278 1 Cs f 3 412 0.075283 0.311592 1 Cs f -3 + 397 -0.222347 0.053717 1 Cs f 3 391 0.053721 0.222346 1 Cs f -3 + 192 -0.072157 0.017443 1 Cs f 2 188 -0.017419 -0.072138 1 Cs f -2 + Vector 185 Occ=0.000000D+00 E= 1.592183D+00 - MO Center= -5.3D-09, -2.7D-09, 1.1D-09, r^2= 1.3D+00 + MO Center= -2.2D-06, 6.0D-07, 3.5D-08, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 153 1.294834 -0.271621 1 Cs d -2 157 -0.271621 -1.294834 1 Cs d 2 - 158 -1.087587 0.228146 1 Cs d -2 162 0.228146 1.087587 1 Cs d 2 - 163 0.566209 -0.118775 1 Cs d -2 167 -0.118775 -0.566209 1 Cs d 2 - 148 -0.440479 0.092401 1 Cs d -2 152 0.092401 0.440479 1 Cs d 2 - 168 -0.208056 0.043644 1 Cs d -2 172 0.043644 0.208056 1 Cs d 2 - + 157 -1.234246 0.476460 1 Cs d 2 153 -0.476461 -1.234243 1 Cs d -2 + 162 1.036696 -0.400199 1 Cs d 2 158 0.400200 1.036693 1 Cs d -2 + 167 -0.539715 0.208348 1 Cs d 2 163 -0.208349 -0.539713 1 Cs d -2 + 152 0.419868 -0.162083 1 Cs d 2 148 0.162083 0.419867 1 Cs d -2 + 172 0.198320 -0.076558 1 Cs d 2 168 0.076558 0.198320 1 Cs d -2 + Vector 186 Occ=0.000000D+00 E= 1.592666D+00 - MO Center= -1.4D-09, -2.1D-10, 9.9D-10, r^2= 1.0D+00 + MO Center= -3.0D-07, 3.7D-07, -7.0D-08, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 154 0.821859 0.812884 1 Cs d -1 156 -0.812884 0.821859 1 Cs d 1 - 159 -0.690118 -0.682581 1 Cs d -1 161 0.682581 -0.690117 1 Cs d 1 - 375 -0.452426 0.457421 1 Cs d 2 371 -0.457421 -0.452426 1 Cs d -2 - 380 0.380933 -0.385139 1 Cs d 2 376 0.385139 0.380933 1 Cs d -2 - 164 0.359254 0.355330 1 Cs d -1 166 -0.355330 0.359254 1 Cs d 1 - + 156 0.496927 1.043697 1 Cs d 1 154 1.043691 -0.496925 1 Cs d -1 + 161 -0.417271 -0.876395 1 Cs d 1 159 -0.876391 0.417270 1 Cs d -1 + 375 0.276573 0.580888 1 Cs d 2 371 -0.580886 0.276575 1 Cs d -2 + 380 -0.232868 -0.489096 1 Cs d 2 376 0.489094 -0.232870 1 Cs d -2 + 166 0.217218 0.456224 1 Cs d 1 164 0.456222 -0.217218 1 Cs d -1 + Vector 187 Occ=0.000000D+00 E= 1.593125D+00 - MO Center= 1.4D-09, -2.2D-09, 2.1D-10, r^2= 2.4D-01 + MO Center= -3.9D-08, -1.6D-08, 2.5D-07, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 155 -0.563774 1.266094 1 Cs d 0 160 0.473275 -1.062855 1 Cs d 0 - 372 0.811739 0.361456 1 Cs d -1 374 -0.361456 0.811738 1 Cs d 1 - 377 -0.683280 -0.304255 1 Cs d -1 379 0.304255 -0.683280 1 Cs d 1 - 165 -0.246353 0.553247 1 Cs d 0 150 0.192047 -0.431289 1 Cs d 0 - 382 0.355206 0.158168 1 Cs d -1 384 -0.158168 0.355206 1 Cs d 1 - - Vector 188 Occ=0.000000D+00 E= 1.593565D+00 - MO Center= 6.0D-10, 9.3D-10, -1.1D-09, r^2= 4.7D-01 + 155 -1.385942 -0.000148 1 Cs d 0 160 1.163464 0.000124 1 Cs d 0 + 374 -0.888577 -0.000095 1 Cs d 1 372 -0.000095 0.888576 1 Cs d -1 + 379 0.747959 0.000080 1 Cs d 1 377 0.000080 -0.747958 1 Cs d -1 + 165 -0.605617 -0.000065 1 Cs d 0 150 0.472115 0.000050 1 Cs d 0 + 384 -0.388829 -0.000042 1 Cs d 1 382 -0.000041 0.388829 1 Cs d -1 + + Vector 188 Occ=0.000000D+00 E= 1.593564D+00 + MO Center= -1.7D-07, -5.5D-07, -2.3D-08, r^2= 4.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 373 1.488346 -0.230147 1 Cs d 0 378 -1.252487 0.193675 1 Cs d 0 - 156 -0.775505 0.119918 1 Cs d 1 154 -0.119918 -0.775505 1 Cs d -1 - 383 0.651062 -0.100676 1 Cs d 0 161 0.650849 -0.100642 1 Cs d 1 - 159 0.100642 0.650849 1 Cs d -1 368 -0.505593 0.078181 1 Cs d 0 - 166 -0.338761 0.052384 1 Cs d 1 164 -0.052384 -0.338761 1 Cs d -1 - + 373 -0.484677 -1.425913 1 Cs d 0 378 0.407870 1.199948 1 Cs d 0 + 154 -0.742979 0.252544 1 Cs d -1 156 0.252540 0.742971 1 Cs d 1 + 383 -0.212017 -0.623752 1 Cs d 0 159 0.623551 -0.211950 1 Cs d -1 + 161 -0.211946 -0.623544 1 Cs d 1 368 0.164645 0.484384 1 Cs d 0 + 164 -0.324553 0.110318 1 Cs d -1 166 0.110316 0.324549 1 Cs d 1 + Vector 189 Occ=0.000000D+00 E= 1.593986D+00 - MO Center= 8.8D-10, 3.6D-10, -2.9D-10, r^2= 2.2D-01 + MO Center= 9.6D-09, 2.0D-07, 3.4D-09, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 374 0.061416 1.203736 1 Cs d 1 372 -1.203736 0.061416 1 Cs d -1 - 379 -0.051670 -1.012726 1 Cs d 1 377 1.012726 -0.051670 1 Cs d -1 - 157 -0.027770 -0.544278 1 Cs d 2 153 -0.544278 0.027770 1 Cs d -2 - 384 0.026857 0.526394 1 Cs d 1 382 -0.526394 0.026857 1 Cs d -1 - 162 0.023300 0.456677 1 Cs d 2 158 0.456677 -0.023300 1 Cs d -2 - + 372 0.442617 -1.121089 1 Cs d -1 374 -1.121089 -0.442617 1 Cs d 1 + 377 -0.372383 0.943194 1 Cs d -1 379 0.943194 0.372383 1 Cs d 1 + 153 0.200131 -0.506914 1 Cs d -2 157 0.506905 0.200135 1 Cs d 2 + 382 0.193557 -0.490253 1 Cs d -1 384 -0.490253 -0.193557 1 Cs d 1 + 158 -0.167920 0.425326 1 Cs d -2 162 -0.425319 -0.167923 1 Cs d 2 + Vector 190 Occ=0.000000D+00 E= 1.594391D+00 - MO Center= 6.3D-18, 2.7D-17, -4.2D-17, r^2= 1.1D-15 + MO Center= -1.6D-09, 2.3D-10, 3.5D-09, r^2= 2.3D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 371 -1.157243 -0.640684 1 Cs d -2 375 0.640684 -1.157243 1 Cs d 2 - 376 0.973377 0.538890 1 Cs d -2 380 -0.538890 0.973377 1 Cs d 2 - 381 -0.505908 -0.280085 1 Cs d -2 385 0.280085 -0.505908 1 Cs d 2 - 366 0.393590 0.217903 1 Cs d -2 370 -0.217903 0.393590 1 Cs d 2 - 386 0.185645 0.102778 1 Cs d -2 390 -0.102778 0.185645 1 Cs d 2 - + 371 -0.786543 -1.063502 1 Cs d -2 375 1.063502 -0.786542 1 Cs d 2 + 376 0.661575 0.894530 1 Cs d -2 380 -0.894530 0.661574 1 Cs d 2 + 381 -0.343850 -0.464927 1 Cs d -2 385 0.464927 -0.343849 1 Cs d 2 + 366 0.267511 0.361708 1 Cs d -2 370 -0.361708 0.267511 1 Cs d 2 + 386 0.126177 0.170607 1 Cs d -2 390 -0.170607 0.126177 1 Cs d 2 + Vector 191 Occ=0.000000D+00 E= 1.796951D+00 - MO Center= -5.7D-09, 5.3D-09, -8.2D-12, r^2= 1.1D+00 + MO Center= -4.2D-08, -4.2D-09, 2.7D-10, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 84 1.489185 1.619575 1 Cs py 83 -1.619575 1.489185 1 Cs px - 303 1.576875 -1.449923 1 Cs pz 81 -1.335311 -1.452228 1 Cs py - 80 1.452228 -1.335311 1 Cs px 300 -1.412410 1.298699 1 Cs pz - 87 -1.020063 -1.109378 1 Cs py 86 1.109378 -1.020063 1 Cs px - 306 -1.080469 0.993482 1 Cs pz 90 0.557966 0.606820 1 Cs py - + 84 0.227386 -2.188377 1 Cs py 83 2.188377 0.227386 1 Cs px + 303 -2.130681 -0.221391 1 Cs pz 81 -0.203891 1.962257 1 Cs py + 80 -1.962257 -0.203891 1 Cs px 300 1.908455 0.198300 1 Cs pz + 87 -0.155755 1.498996 1 Cs py 86 -1.498996 -0.155755 1 Cs px + 306 1.459935 0.151696 1 Cs pz 90 0.085197 -0.819938 1 Cs py + Vector 192 Occ=0.000000D+00 E= 1.797811D+00 - MO Center= -1.3D-10, 2.1D-10, -1.4D-09, r^2= 9.2D-01 + MO Center= -9.5D-11, 5.3D-11, 6.7D-08, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 1.994813 0.974470 1 Cs pz 302 -0.948542 1.941738 1 Cs py - 301 1.941738 0.948542 1 Cs px 82 -1.789393 -0.874122 1 Cs pz - 299 0.849945 -1.739902 1 Cs py 298 -1.739902 -0.849945 1 Cs px - 88 -1.366172 -0.667377 1 Cs pz 305 0.649824 -1.330239 1 Cs py - 304 -1.330239 -0.649824 1 Cs px 91 0.747250 0.365033 1 Cs pz - + 85 -2.203773 0.268797 1 Cs pz 301 -2.145139 0.261645 1 Cs px + 302 -0.261645 -2.145139 1 Cs py 82 1.976836 -0.241117 1 Cs pz + 298 1.922160 -0.234448 1 Cs px 299 0.234448 1.922160 1 Cs py + 88 1.509281 -0.184089 1 Cs pz 305 0.179247 1.469584 1 Cs py + 304 1.469584 -0.179247 1 Cs px 91 -0.825526 0.100690 1 Cs pz + Vector 193 Occ=0.000000D+00 E= 1.891340D+00 - MO Center= 9.7D-10, -7.4D-09, 1.9D-10, r^2= 1.6D+00 + MO Center= -3.9D-08, 5.4D-10, 4.8D-10, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 84 -2.618789 0.422055 1 Cs py 83 0.422055 2.618789 1 Cs px - 81 2.445011 -0.394048 1 Cs py 80 -0.394048 -2.445011 1 Cs px - 87 1.761505 -0.283892 1 Cs py 86 -0.283892 -1.761505 1 Cs px - 78 -1.060488 0.170913 1 Cs py 77 0.170913 1.060488 1 Cs px - 90 -0.959060 0.154566 1 Cs py 89 0.154566 0.959060 1 Cs px - + 83 2.652475 0.023754 1 Cs px 84 -0.023754 2.652475 1 Cs py + 80 -2.476461 -0.022178 1 Cs px 81 0.022178 -2.476461 1 Cs py + 86 -1.784164 -0.015978 1 Cs px 87 0.015978 -1.784164 1 Cs py + 77 1.074129 0.009619 1 Cs px 78 -0.009619 1.074129 1 Cs py + 89 0.971397 0.008699 1 Cs px 90 -0.008699 0.971396 1 Cs py + Vector 194 Occ=0.000000D+00 E= 1.892210D+00 - MO Center= -2.8D-10, 9.1D-11, 2.7D-09, r^2= 1.7D+00 + MO Center= -1.9D-10, 4.0D-10, 2.3D-07, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 2.745327 1.293431 1 Cs pz 82 -2.564049 -1.208024 1 Cs pz - 88 -1.846325 -0.869876 1 Cs pz 302 0.664481 -1.410369 1 Cs py - 301 -1.410369 -0.664481 1 Cs px 299 -0.620026 1.316015 1 Cs py - 298 1.316015 0.620026 1 Cs px 79 1.112908 0.524335 1 Cs pz - 91 1.005201 0.473590 1 Cs pz 305 -0.446976 0.948712 1 Cs py - + 85 -3.034762 0.001912 1 Cs pz 82 2.834373 -0.001786 1 Cs pz + 88 2.040980 -0.001286 1 Cs pz 302 0.000983 1.559062 1 Cs py + 301 1.559062 -0.000982 1 Cs px 299 -0.000917 -1.454760 1 Cs py + 298 -1.454760 0.000916 1 Cs px 79 -1.230240 0.000775 1 Cs pz + 91 -1.111178 0.000700 1 Cs pz 305 -0.000661 -1.048733 1 Cs py + Vector 195 Occ=0.000000D+00 E= 1.893063D+00 - MO Center= -4.7D-10, 2.3D-09, 8.9D-11, r^2= 5.1D-01 + MO Center= 7.6D-09, -8.8D-09, 9.3D-11, r^2= 5.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 303 0.585013 -3.033823 1 Cs pz 300 -0.546063 2.831833 1 Cs pz - 306 -0.393458 2.040439 1 Cs pz 83 0.284757 -1.476722 1 Cs px - 84 -1.476722 -0.284757 1 Cs py 80 -0.266045 1.379686 1 Cs px - 81 1.379686 0.266045 1 Cs py 297 0.236671 -1.227356 1 Cs pz - 309 0.213977 -1.109667 1 Cs pz 86 -0.191479 0.992991 1 Cs px - + 303 -2.008422 2.347884 1 Cs pz 300 1.874703 -2.191564 1 Cs pz + 306 1.350792 -1.579101 1 Cs pz 84 1.142840 0.977606 1 Cs py + 83 -0.977606 1.142840 1 Cs px 81 -1.067743 -0.913367 1 Cs py + 80 0.913367 -1.067743 1 Cs px 297 -0.812522 0.949854 1 Cs pz + 309 -0.734611 0.858774 1 Cs pz 87 -0.768478 -0.657370 1 Cs py + Vector 196 Occ=0.000000D+00 E= 1.893901D+00 - MO Center= 4.3D-17, -1.8D-16, -1.0D-17, r^2= 5.0D-13 + MO Center= -1.2D-14, -2.4D-15, 1.5D-14, r^2= 8.3D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 301 -1.742033 -1.999919 1 Cs px 302 -1.999919 1.742033 1 Cs py - 298 1.626599 1.867396 1 Cs px 299 1.867396 -1.626599 1 Cs py - 304 1.171447 1.344865 1 Cs px 305 1.344865 -1.171447 1 Cs py - 295 -0.705473 -0.809910 1 Cs px 296 -0.809910 0.705473 1 Cs py - 307 -0.637053 -0.731361 1 Cs px 308 -0.731361 0.637053 1 Cs py - + 301 0.189813 -2.645434 1 Cs px 302 -2.645434 -0.189812 1 Cs py + 298 -0.177235 2.470138 1 Cs px 299 2.470138 0.177235 1 Cs py + 304 -0.127642 1.778949 1 Cs px 305 1.778948 0.127641 1 Cs py + 295 0.076869 -1.071325 1 Cs px 296 -1.071325 -0.076869 1 Cs py + 307 0.069414 -0.967423 1 Cs px 308 -0.967423 -0.069413 1 Cs py + Vector 197 Occ=0.000000D+00 E= 3.467432D+00 - MO Center= -7.8D-12, 7.0D-11, -3.5D-13, r^2= 6.3D-01 + MO Center= 1.0D-09, -3.9D-09, 5.5D-10, r^2= 6.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 186 1.132556 -0.007963 1 Cs f 3 180 -0.007963 -1.132556 1 Cs f -3 - 179 -0.959123 0.006744 1 Cs f 3 173 0.006744 0.959123 1 Cs f -3 - 193 -0.611851 0.004302 1 Cs f 3 187 0.004302 0.611851 1 Cs f -3 - 200 0.202872 -0.001426 1 Cs f 3 194 -0.001426 -0.202872 1 Cs f -3 - + 186 0.412928 1.054631 1 Cs f 3 180 1.054624 -0.412923 1 Cs f -3 + 179 -0.349695 -0.893131 1 Cs f 3 173 -0.893125 0.349690 1 Cs f -3 + 193 -0.223080 -0.569753 1 Cs f 3 187 -0.569749 0.223077 1 Cs f -3 + 200 0.073967 0.188913 1 Cs f 3 194 0.188912 -0.073966 1 Cs f -3 + Vector 198 Occ=0.000000D+00 E= 3.467487D+00 - MO Center= -4.4D-12, 4.3D-11, -3.0D-12, r^2= 5.8D-01 + MO Center= 1.7D-10, -1.3D-11, -2.7D-09, r^2= 5.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 181 -0.399860 -1.012103 1 Cs f -2 185 -1.012103 0.399860 1 Cs f 2 - 174 0.338636 0.857136 1 Cs f -2 178 0.857136 -0.338636 1 Cs f 2 - 188 0.216017 0.546769 1 Cs f -2 192 0.546769 -0.216017 1 Cs f 2 - 398 0.115322 0.291897 1 Cs f -3 404 -0.291897 0.115322 1 Cs f 3 - 391 -0.097641 -0.247142 1 Cs f -3 397 0.247142 -0.097641 1 Cs f 3 - - Vector 199 Occ=0.000000D+00 E= 3.467547D+00 - MO Center= -3.0D-11, 2.4D-11, -4.6D-12, r^2= 5.3D-01 + 185 0.920649 -0.580268 1 Cs f 2 181 0.580195 0.920624 1 Cs f -2 + 178 -0.779685 0.491421 1 Cs f 2 174 -0.491359 -0.779664 1 Cs f -2 + 192 -0.497363 0.313479 1 Cs f 2 188 -0.313439 -0.497349 1 Cs f -2 + 398 -0.167346 -0.265517 1 Cs f -3 404 0.265521 -0.167340 1 Cs f 3 + 391 0.141688 0.224807 1 Cs f -3 397 -0.224810 0.141683 1 Cs f 3 + + Vector 199 Occ=0.000000D+00 E= 3.467546D+00 + MO Center= 4.0D-10, 1.9D-10, -7.4D-11, r^2= 5.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 182 -0.697313 0.766840 1 Cs f -1 184 -0.766840 -0.697313 1 Cs f 1 - 175 0.590560 -0.649443 1 Cs f -1 177 0.649443 0.590560 1 Cs f 1 - 189 0.376704 -0.414264 1 Cs f -1 191 0.414264 0.376704 1 Cs f 1 - 399 0.307166 -0.337793 1 Cs f -2 403 -0.337793 -0.307166 1 Cs f 2 - 392 -0.260077 0.286009 1 Cs f -2 396 0.286009 0.260077 1 Cs f 2 - - Vector 200 Occ=0.000000D+00 E= 3.467611D+00 - MO Center= -2.5D-11, 1.9D-11, -9.9D-12, r^2= 9.2D-01 + 182 0.388658 0.960873 1 Cs f -1 184 -0.960851 0.388590 1 Cs f 1 + 175 -0.329158 -0.813771 1 Cs f -1 177 0.813752 -0.329100 1 Cs f 1 + 189 -0.209962 -0.519085 1 Cs f -1 191 0.519073 -0.209925 1 Cs f 1 + 399 -0.171178 -0.423272 1 Cs f -2 403 -0.423253 0.171212 1 Cs f 2 + 392 0.144936 0.358384 1 Cs f -2 396 0.358368 -0.144965 1 Cs f 2 + + Vector 200 Occ=0.000000D+00 E= 3.467610D+00 + MO Center= 1.3D-10, 4.3D-10, 4.0D-10, r^2= 4.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 183 1.367689 0.164822 1 Cs f 0 176 -1.158339 -0.139593 1 Cs f 0 - 190 -0.738843 -0.089039 1 Cs f 0 402 0.573670 0.069134 1 Cs f 1 - 400 0.069134 -0.573669 1 Cs f -1 395 -0.485740 -0.058537 1 Cs f 1 - 393 -0.058537 0.485739 1 Cs f -1 409 -0.310123 -0.037373 1 Cs f 1 - 407 -0.037373 0.310123 1 Cs f -1 197 0.244978 0.029523 1 Cs f 0 - + 183 0.936720 1.010081 1 Cs f 0 176 -0.793339 -0.855470 1 Cs f 0 + 190 -0.506028 -0.545659 1 Cs f 0 402 0.392915 0.423740 1 Cs f 1 + 400 0.423642 -0.392901 1 Cs f -1 395 -0.332690 -0.358790 1 Cs f 1 + 393 -0.358707 0.332679 1 Cs f -1 409 -0.212408 -0.229072 1 Cs f 1 + 407 -0.229019 0.212400 1 Cs f -1 197 0.167784 0.180924 1 Cs f 0 + Vector 201 Occ=0.000000D+00 E= 3.467681D+00 - MO Center= -2.1D-11, 1.5D-11, -4.5D-12, r^2= 3.9D-01 + MO Center= 3.8D-10, -1.5D-09, -1.7D-09, r^2= 3.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 401 -0.788735 0.583744 1 Cs f 0 184 0.719537 -0.532531 1 Cs f 1 - 182 0.532531 0.719537 1 Cs f -1 394 0.667860 -0.494284 1 Cs f 0 - 177 -0.609418 0.451031 1 Cs f 1 175 -0.451031 -0.609418 1 Cs f -1 - 408 0.426378 -0.315563 1 Cs f 0 191 -0.388696 0.287675 1 Cs f 1 - 189 -0.287675 -0.388696 1 Cs f -1 415 -0.141348 0.104612 1 Cs f 0 - + 401 -0.445529 0.874267 1 Cs f 0 184 0.406432 -0.797630 1 Cs f 1 + 182 0.797587 0.406353 1 Cs f -1 394 0.377251 -0.740284 1 Cs f 0 + 177 -0.344231 0.675559 1 Cs f 1 175 -0.675522 -0.344164 1 Cs f -1 + 408 0.240846 -0.472615 1 Cs f 0 191 -0.219556 0.430882 1 Cs f 1 + 189 -0.430858 -0.219513 1 Cs f -1 415 -0.079843 0.156676 1 Cs f 0 + Vector 202 Occ=0.000000D+00 E= 3.467759D+00 - MO Center= -2.1D-11, -2.4D-12, -2.7D-12, r^2= 3.0D-01 + MO Center= 4.0D-10, -4.9D-10, 5.5D-10, r^2= 3.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 400 0.468358 0.666326 1 Cs f -1 402 0.666326 -0.468358 1 Cs f 1 - 185 -0.643884 0.452584 1 Cs f 2 181 0.452584 0.643884 1 Cs f -2 - 393 -0.396595 -0.564229 1 Cs f -1 395 -0.564229 0.396595 1 Cs f 1 - 178 0.545361 -0.383333 1 Cs f 2 174 -0.383333 -0.545361 1 Cs f -2 - 407 -0.253182 -0.360198 1 Cs f -1 409 -0.360198 0.253182 1 Cs f 1 - + 400 -0.813493 -0.040078 1 Cs f -1 402 -0.040119 0.813459 1 Cs f 1 + 181 -0.786104 -0.038789 1 Cs f -2 185 0.038709 -0.786049 1 Cs f 2 + 393 0.688847 0.033937 1 Cs f -1 395 0.033971 -0.688818 1 Cs f 1 + 174 0.665819 0.032854 1 Cs f -2 178 -0.032786 0.665773 1 Cs f 2 + 407 0.439753 0.021665 1 Cs f -1 409 0.021687 -0.439734 1 Cs f 1 + Vector 203 Occ=0.000000D+00 E= 3.467850D+00 - MO Center= -1.9D-11, -1.6D-12, -5.7D-13, r^2= 1.8D-01 + MO Center= -3.3D-09, -1.5D-10, -1.8D-10, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 399 0.026392 -0.951421 1 Cs f -2 403 0.951421 0.026392 1 Cs f 2 - 392 -0.022349 0.805672 1 Cs f -2 396 -0.805672 -0.022349 1 Cs f 2 - 180 0.017024 -0.613689 1 Cs f -3 186 -0.613689 -0.017024 1 Cs f 3 - 173 -0.014419 0.519807 1 Cs f -3 179 0.519807 0.014419 1 Cs f 3 - 406 -0.014267 0.514300 1 Cs f -2 410 -0.514300 -0.014267 1 Cs f 2 - + 403 0.681239 0.664707 1 Cs f 2 399 0.664654 -0.681253 1 Cs f -2 + 396 -0.576879 -0.562880 1 Cs f 2 392 -0.562835 0.576892 1 Cs f -2 + 180 0.428752 -0.439415 1 Cs f -3 186 -0.439409 -0.428738 1 Cs f 3 + 173 -0.363162 0.372193 1 Cs f -3 179 0.372188 0.363149 1 Cs f 3 + 410 -0.368250 -0.359314 1 Cs f 2 406 -0.359285 0.368258 1 Cs f -2 + Vector 204 Occ=0.000000D+00 E= 3.467960D+00 - MO Center= 1.3D-19, 7.9D-19, 2.2D-19, r^2= 1.9D-14 + MO Center= -5.0D-13, -3.7D-14, -5.0D-13, r^2= 2.0D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 398 -0.753307 0.845817 1 Cs f -3 404 0.845816 0.753307 1 Cs f 3 - 391 0.637938 -0.716279 1 Cs f -3 397 -0.716279 -0.637938 1 Cs f 3 - 405 0.407195 -0.457201 1 Cs f -3 411 -0.457201 -0.407195 1 Cs f 3 - 412 -0.134988 0.151565 1 Cs f -3 418 0.151565 0.134988 1 Cs f 3 - + 398 0.965101 -0.592839 1 Cs f -3 404 -0.592834 -0.965103 1 Cs f 3 + 391 -0.817295 0.502046 1 Cs f -3 397 0.502042 0.817297 1 Cs f 3 + 405 -0.521679 0.320456 1 Cs f -3 411 0.320453 0.521680 1 Cs f 3 + 412 0.172941 -0.106233 1 Cs f -3 418 -0.106233 -0.172941 1 Cs f 3 + Vector 205 Occ=0.000000D+00 E= 3.468885D+00 - MO Center= -3.6D-11, 3.1D-11, 4.4D-13, r^2= 4.4D-01 + MO Center= 4.1D-10, -3.0D-09, -1.9D-10, r^2= 4.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 180 0.014489 -0.951171 1 Cs f -3 186 -0.951171 -0.014489 1 Cs f 3 - 173 -0.012278 0.806017 1 Cs f -3 179 0.806017 0.012278 1 Cs f 3 - 399 -0.009350 0.613794 1 Cs f -2 403 -0.613794 -0.009350 1 Cs f 2 - 392 0.007921 -0.519993 1 Cs f -2 396 0.519993 0.007921 1 Cs f 2 - 187 -0.007824 0.513650 1 Cs f -3 193 0.513650 0.007824 1 Cs f 3 - + 180 0.813851 0.492525 1 Cs f -3 186 0.492525 -0.813850 1 Cs f 3 + 173 -0.689653 -0.417363 1 Cs f -3 179 -0.417363 0.689652 1 Cs f 3 + 403 0.317921 -0.525399 1 Cs f 2 399 -0.524978 -0.317715 1 Cs f -2 + 396 -0.269336 0.445107 1 Cs f 2 392 0.444750 0.269161 1 Cs f -2 + 187 -0.439495 -0.265973 1 Cs f -3 193 -0.265973 0.439494 1 Cs f 3 + Vector 206 Occ=0.000000D+00 E= 3.468977D+00 - MO Center= -1.6D-11, 2.2D-11, 4.7D-12, r^2= 3.3D-01 + MO Center= 4.9D-10, 8.4D-10, -1.5D-09, r^2= 3.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 181 -0.192656 0.790857 1 Cs f -2 185 -0.790857 -0.192656 1 Cs f 2 - 402 -0.764554 -0.186248 1 Cs f 1 400 0.186248 -0.764552 1 Cs f -1 - 174 0.163262 -0.670194 1 Cs f -2 178 0.670194 0.163262 1 Cs f 2 - 395 0.647739 0.157791 1 Cs f 1 393 -0.157791 0.647737 1 Cs f -1 - 188 0.104035 -0.427066 1 Cs f -2 192 0.427066 0.104035 1 Cs f 2 - - Vector 207 Occ=0.000000D+00 E= 3.469058D+00 - MO Center= -1.6D-11, 2.7D-11, 7.5D-12, r^2= 2.4D-01 + 185 0.798929 0.156010 1 Cs f 2 181 0.156022 -0.798858 1 Cs f -2 + 400 -0.151283 0.772467 1 Cs f -1 402 0.772175 0.150368 1 Cs f 1 + 178 -0.677035 -0.132207 1 Cs f 2 174 -0.132217 0.676975 1 Cs f -2 + 393 0.128168 -0.654442 1 Cs f -1 395 -0.654195 -0.127393 1 Cs f 1 + 192 -0.431426 -0.084246 1 Cs f 2 188 -0.084252 0.431387 1 Cs f -2 + + Vector 207 Occ=0.000000D+00 E= 3.469057D+00 + MO Center= -6.7D-11, 4.0D-10, -1.6D-10, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 401 -0.610553 1.108704 1 Cs f 0 394 0.517285 -0.939338 1 Cs f 0 - 182 -0.607400 -0.334490 1 Cs f -1 184 -0.334490 0.607400 1 Cs f 1 - 408 0.329930 -0.599120 1 Cs f 0 175 0.514745 0.283466 1 Cs f -1 - 177 0.283466 -0.514745 1 Cs f 1 189 0.327991 0.180622 1 Cs f -1 - 191 0.180622 -0.327991 1 Cs f 1 415 -0.109373 0.198611 1 Cs f 0 - + 401 0.931389 0.857050 1 Cs f 0 394 -0.789110 -0.726127 1 Cs f 0 + 184 0.510186 0.469666 1 Cs f 1 182 -0.469309 0.510379 1 Cs f -1 + 408 -0.503303 -0.463132 1 Cs f 0 177 -0.432360 -0.398021 1 Cs f 1 + 175 0.397719 -0.432524 1 Cs f -1 191 -0.275496 -0.253616 1 Cs f 1 + 189 0.253423 -0.275601 1 Cs f -1 415 0.166847 0.153530 1 Cs f 0 + Vector 208 Occ=0.000000D+00 E= 3.469130D+00 - MO Center= -2.9D-12, 2.1D-11, 1.8D-11, r^2= 3.2D-01 + MO Center= 1.4D-10, -1.6D-10, 9.3D-11, r^2= 2.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 400 0.095103 -0.969207 1 Cs f -1 402 0.969205 0.095102 1 Cs f 1 - 393 -0.080577 0.821175 1 Cs f -1 395 -0.821174 -0.080577 1 Cs f 1 - 183 -0.812704 -0.079746 1 Cs f 0 176 0.688752 0.067583 1 Cs f 0 - 407 -0.051390 0.523728 1 Cs f -1 409 -0.523727 -0.051390 1 Cs f 1 - 190 0.438844 0.043061 1 Cs f 0 414 0.017036 -0.173618 1 Cs f -1 - + 402 0.289527 0.930003 1 Cs f 1 400 0.929869 -0.288775 1 Cs f -1 + 395 -0.245306 -0.787959 1 Cs f 1 393 -0.787845 0.244669 1 Cs f -1 + 183 -0.242478 -0.779795 1 Cs f 0 176 0.205496 0.660862 1 Cs f 0 + 409 -0.156451 -0.502544 1 Cs f 1 407 -0.502471 0.156045 1 Cs f -1 + 190 0.130934 0.421074 1 Cs f 0 416 0.051864 0.166595 1 Cs f 1 + Vector 209 Occ=0.000000D+00 E= 3.469195D+00 - MO Center= -5.3D-12, 7.6D-12, 8.6D-12, r^2= 1.0D-01 + MO Center= 2.6D-10, 1.5D-10, -7.8D-11, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 403 0.778703 0.683593 1 Cs f 2 399 -0.683592 0.778703 1 Cs f -2 - 396 -0.659786 -0.579200 1 Cs f 2 392 0.579200 -0.659786 1 Cs f -2 - 410 -0.420778 -0.369384 1 Cs f 2 406 0.369384 -0.420778 1 Cs f -2 - 184 -0.342869 -0.300991 1 Cs f 1 182 -0.300991 0.342869 1 Cs f -1 - 177 0.290584 0.255092 1 Cs f 1 175 0.255092 -0.290584 1 Cs f -1 - + 399 0.925224 0.466843 1 Cs f -2 403 0.466741 -0.924941 1 Cs f 2 + 392 -0.783932 -0.395551 1 Cs f -2 396 -0.395464 0.783691 1 Cs f 2 + 406 -0.499952 -0.252262 1 Cs f -2 410 -0.252207 0.499799 1 Cs f 2 + 182 0.407539 0.205326 1 Cs f -1 184 -0.205752 0.407110 1 Cs f 1 + 175 -0.345392 -0.174015 1 Cs f -1 177 0.174376 -0.345028 1 Cs f 1 + Vector 210 Occ=0.000000D+00 E= 3.469256D+00 - MO Center= -1.3D-12, 4.0D-12, 5.5D-12, r^2= 4.8D-02 + MO Center= -2.4D-10, -4.7D-10, 1.2D-09, r^2= 4.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 404 1.015871 -0.389214 1 Cs f 3 398 -0.389214 -1.015871 1 Cs f -3 - 397 -0.860757 0.329784 1 Cs f 3 391 0.329784 0.860757 1 Cs f -3 - 411 -0.548924 0.210311 1 Cs f 3 405 0.210311 0.548924 1 Cs f -3 - 185 -0.292856 0.112203 1 Cs f 2 181 -0.112203 -0.292856 1 Cs f -2 - 178 0.248204 -0.095095 1 Cs f 2 174 0.095095 0.248204 1 Cs f -2 - + 404 1.046277 -0.297967 1 Cs f 3 398 -0.297970 -1.046275 1 Cs f -3 + 397 -0.886521 0.252470 1 Cs f 3 391 0.252473 0.886519 1 Cs f -3 + 411 -0.565354 0.161006 1 Cs f 3 405 0.161007 0.565353 1 Cs f -3 + 181 -0.085887 -0.301750 1 Cs f -2 185 -0.301495 0.085912 1 Cs f 2 + 174 0.072791 0.255742 1 Cs f -2 178 0.255526 -0.072813 1 Cs f 2 + Vector 211 Occ=0.000000D+00 E= 5.488985D+00 - MO Center= 1.7D-12, -1.8D-12, 3.8D-21, r^2= 2.5D-01 + MO Center= -3.5D-10, 1.1D-09, 1.1D-12, r^2= 2.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 201 0.242549 -0.670482 1 Cs g -4 209 -0.670482 -0.242549 1 Cs g 4 - 210 -0.035635 0.098505 1 Cs g -4 218 0.098505 0.035635 1 Cs g 4 - + 201 0.632541 0.329115 1 Cs g -4 209 0.328969 -0.632536 1 Cs g 4 + 210 -0.092931 -0.048353 1 Cs g -4 218 -0.048331 0.092930 1 Cs g 4 + Vector 212 Occ=0.000000D+00 E= 5.489007D+00 - MO Center= 1.2D-12, -1.3D-12, 9.6D-13, r^2= 2.5D-01 + MO Center= 5.6D-10, 6.5D-10, 5.8D-11, r^2= 2.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 208 -0.707931 0.000000 1 Cs g 3 202 -0.000001 0.707930 1 Cs g -3 - 217 0.104008 -0.000000 1 Cs g 3 211 0.000000 -0.104008 1 Cs g -3 - 419 0.000000 -0.084939 1 Cs g -4 427 -0.084888 -0.000000 1 Cs g 4 - + 208 -0.053542 0.705944 1 Cs g 3 202 0.705863 0.053483 1 Cs g -3 + 217 0.007866 -0.103716 1 Cs g 3 211 -0.103704 -0.007858 1 Cs g -3 + 419 -0.084677 -0.006377 1 Cs g -4 427 -0.006436 0.084664 1 Cs g 4 + Vector 213 Occ=0.000000D+00 E= 5.489030D+00 - MO Center= 1.2D-12, -7.3D-13, 1.6D-12, r^2= 2.4D-01 + MO Center= -3.5D-10, -1.0D-12, -4.1D-12, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 203 -0.103910 0.695072 1 Cs g -2 207 0.695071 0.103898 1 Cs g 2 - 426 0.118917 0.017777 1 Cs g 3 420 0.017775 -0.118904 1 Cs g -3 - 212 0.015266 -0.102120 1 Cs g -2 216 -0.102120 -0.015265 1 Cs g 2 - + 207 -0.373014 -0.595733 1 Cs g 2 203 0.595615 -0.372894 1 Cs g -2 + 420 -0.101889 0.063818 1 Cs g -3 426 -0.063839 -0.101867 1 Cs g 3 + 216 0.054803 0.087525 1 Cs g 2 212 -0.087508 0.054786 1 Cs g -2 + Vector 214 Occ=0.000000D+00 E= 5.489056D+00 - MO Center= 1.3D-12, -8.2D-13, 1.9D-12, r^2= 2.4D-01 + MO Center= 1.1D-10, -2.8D-10, 2.6D-10, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 206 -0.193579 -0.670274 1 Cs g 1 204 -0.670273 0.193579 1 Cs g -1 - 425 -0.040814 -0.141319 1 Cs g 2 421 0.141318 -0.040813 1 Cs g -2 - 215 0.028441 0.098478 1 Cs g 1 213 0.098478 -0.028441 1 Cs g -1 - + 204 0.697461 -0.017510 1 Cs g -1 206 0.017430 0.697435 1 Cs g 1 + 425 0.003678 0.147057 1 Cs g 2 421 -0.147038 0.003694 1 Cs g -2 + 213 -0.102472 0.002573 1 Cs g -1 215 -0.002561 -0.102469 1 Cs g 1 + Vector 215 Occ=0.000000D+00 E= 5.489083D+00 - MO Center= 2.0D-12, -7.5D-13, 7.5D-13, r^2= 9.3D-02 + MO Center= -1.0D-09, 1.7D-10, -3.1D-10, r^2= 4.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 205 0.434561 0.878034 1 Cs g 0 422 0.151858 -0.075158 1 Cs g -1 - 424 0.074558 0.150645 1 Cs g 1 214 -0.063847 -0.129004 1 Cs g 0 - + 205 -0.949270 -0.241797 1 Cs g 0 424 -0.163947 -0.041761 1 Cs g 1 + 422 -0.041703 0.163733 1 Cs g -1 214 0.139471 0.035526 1 Cs g 0 + Vector 216 Occ=0.000000D+00 E= 5.489113D+00 - MO Center= 4.4D-12, -1.3D-12, 1.5D-12, r^2= 2.3D-01 + MO Center= -8.0D-10, -2.3D-10, 6.7D-10, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 204 -0.174867 -0.665413 1 Cs g -1 206 -0.665412 0.174866 1 Cs g 1 - 423 0.255974 -0.067269 1 Cs g 0 213 0.025692 0.097766 1 Cs g -1 - 215 0.097766 -0.025692 1 Cs g 1 432 -0.037629 0.009889 1 Cs g 0 - + 206 0.653930 0.213866 1 Cs g 1 204 -0.213781 0.653933 1 Cs g -1 + 423 -0.251566 -0.082282 1 Cs g 0 215 -0.096079 -0.031423 1 Cs g 1 + 213 0.031410 -0.096080 1 Cs g -1 432 0.036981 0.012096 1 Cs g 0 + Vector 217 Occ=0.000000D+00 E= 5.489146D+00 - MO Center= 4.1D-12, 2.7D-12, 1.3D-12, r^2= 2.3D-01 + MO Center= -7.9D-11, -1.8D-10, 2.9D-11, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 207 0.280858 0.624044 1 Cs g 2 203 0.624047 -0.280840 1 Cs g -2 - 422 0.182701 -0.082224 1 Cs g -1 424 -0.082070 -0.182359 1 Cs g 1 - 216 -0.041266 -0.091690 1 Cs g 2 212 -0.091690 0.041263 1 Cs g -2 - 431 -0.026858 0.012087 1 Cs g -1 433 0.012065 0.026807 1 Cs g 1 - + 203 0.407494 -0.549699 1 Cs g -2 207 0.549594 0.407350 1 Cs g 2 + 422 0.119468 -0.161300 1 Cs g -1 424 -0.161203 -0.119444 1 Cs g 1 + 212 -0.059872 0.080766 1 Cs g -2 216 -0.080751 -0.059851 1 Cs g 2 + 431 -0.017562 0.023712 1 Cs g -1 433 0.023697 0.017559 1 Cs g 1 + Vector 218 Occ=0.000000D+00 E= 5.489184D+00 - MO Center= 5.7D-12, 3.8D-12, 7.4D-13, r^2= 2.3D-01 + MO Center= -1.0D-10, 3.1D-10, -4.8D-11, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 202 0.603419 0.318661 1 Cs g -3 208 0.318658 -0.603419 1 Cs g 3 - 425 -0.096516 0.182763 1 Cs g 2 421 0.182763 0.096515 1 Cs g -2 - 211 -0.088661 -0.046821 1 Cs g -3 217 -0.046821 0.088661 1 Cs g 3 - 434 0.014188 -0.026867 1 Cs g 2 430 -0.026867 -0.014188 1 Cs g -2 - + 202 0.529681 0.430303 1 Cs g -3 208 0.430292 -0.529566 1 Cs g 3 + 421 0.160421 0.130333 1 Cs g -2 425 -0.130333 0.160403 1 Cs g 2 + 211 -0.077826 -0.063225 1 Cs g -3 217 -0.063223 0.077810 1 Cs g 3 + 430 -0.023583 -0.019160 1 Cs g -2 434 0.019160 -0.023580 1 Cs g 2 + Vector 219 Occ=0.000000D+00 E= 5.489230D+00 - MO Center= 7.6D-12, 5.0D-12, 3.0D-18, r^2= 2.3D-01 + MO Center= 7.3D-10, -6.5D-10, 4.0D-13, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 209 0.685973 0.016796 1 Cs g 4 201 0.016796 -0.685973 1 Cs g -4 - 426 -0.193688 -0.004742 1 Cs g 3 420 0.004742 -0.193672 1 Cs g -3 - 218 -0.100793 -0.002468 1 Cs g 4 210 -0.002468 0.100793 1 Cs g -4 - 435 0.028474 0.000697 1 Cs g 3 429 -0.000697 0.028472 1 Cs g -3 - + 209 0.682376 -0.071705 1 Cs g 4 201 -0.071592 -0.682318 1 Cs g -4 + 426 -0.192983 0.020190 1 Cs g 3 420 -0.020094 -0.192964 1 Cs g -3 + 218 -0.100264 0.010536 1 Cs g 4 210 0.010519 0.100256 1 Cs g -4 + 435 0.028370 -0.002968 1 Cs g 3 429 0.002954 0.028368 1 Cs g -3 + Vector 220 Occ=0.000000D+00 E= 5.489544D+00 - MO Center= -4.6D-17, -1.7D-17, -1.5D-16, r^2= 4.0D-09 + MO Center= 2.4D-12, -1.2D-12, 1.4D-13, r^2= 1.3D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 419 -0.000000 0.713388 1 Cs g -4 427 -0.712618 0.000000 1 Cs g 4 - 428 0.000000 -0.104890 1 Cs g -4 436 0.104776 -0.000000 1 Cs g 4 - - Vector 221 Occ=0.000000D+00 E= 5.489608D+00 - MO Center= 6.1D-13, 1.5D-13, 6.5D-17, r^2= 1.9D-02 + 427 -0.696457 -0.152666 1 Cs g 4 419 -0.152826 0.696383 1 Cs g -4 + 436 0.102400 0.022446 1 Cs g 4 428 0.022470 -0.102389 1 Cs g -4 + + Vector 221 Occ=0.000000D+00 E= 5.489607D+00 + MO Center= -2.1D-10, -3.3D-11, -1.4D-12, r^2= 1.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 426 -0.685999 -0.018986 1 Cs g 3 420 0.018983 -0.685830 1 Cs g -3 - 209 -0.193664 -0.005360 1 Cs g 4 201 -0.005360 0.193664 1 Cs g -4 - 435 0.100865 0.002792 1 Cs g 3 429 -0.002791 0.100840 1 Cs g -3 - 218 0.028460 0.000788 1 Cs g 4 210 0.000788 -0.028460 1 Cs g -4 - + 420 0.192040 -0.658938 1 Cs g -3 426 -0.657758 -0.193645 1 Cs g 3 + 209 -0.186233 -0.054377 1 Cs g 4 201 -0.054459 0.186190 1 Cs g -4 + 429 -0.028236 0.096886 1 Cs g -3 435 0.096713 0.028472 1 Cs g 3 + 218 0.027368 0.007991 1 Cs g 4 210 0.008003 -0.027362 1 Cs g -4 + Vector 222 Occ=0.000000D+00 E= 5.489655D+00 - MO Center= 5.2D-13, 4.9D-14, 2.8D-14, r^2= 2.1D-02 + MO Center= -4.8D-11, 1.1D-11, 3.7D-11, r^2= 2.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 425 0.319499 -0.602983 1 Cs g 2 421 -0.602969 -0.319487 1 Cs g -2 - 208 0.096772 -0.182629 1 Cs g 3 202 0.182629 0.096764 1 Cs g -3 - 434 -0.046978 0.088661 1 Cs g 2 430 0.088659 0.046976 1 Cs g -2 - 217 -0.014221 0.026839 1 Cs g 3 211 -0.026839 -0.014220 1 Cs g -3 - - Vector 223 Occ=0.000000D+00 E= 5.489696D+00 - MO Center= 3.6D-13, -4.4D-14, 2.9D-14, r^2= 2.0D-02 + 421 0.030885 0.681677 1 Cs g -2 425 -0.681603 0.030894 1 Cs g 2 + 208 -0.206461 0.009380 1 Cs g 3 202 -0.009335 -0.206451 1 Cs g -3 + 430 -0.004541 -0.100232 1 Cs g -2 434 0.100221 -0.004543 1 Cs g 2 + 217 0.030341 -0.001378 1 Cs g 3 211 0.001372 0.030340 1 Cs g -3 + + Vector 223 Occ=0.000000D+00 E= 5.489694D+00 + MO Center= 1.6D-10, -6.1D-11, 2.1D-10, r^2= 2.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 422 0.636607 -0.286919 1 Cs g -1 424 -0.275346 -0.610907 1 Cs g 1 - 203 -0.182451 0.082263 1 Cs g -2 207 -0.082205 -0.182460 1 Cs g 2 - 431 -0.093606 0.042188 1 Cs g -1 433 0.040487 0.089827 1 Cs g 1 - 212 0.026813 -0.012089 1 Cs g -2 216 0.012081 0.026814 1 Cs g 2 - + 424 -0.606142 0.317489 1 Cs g 1 422 -0.317554 -0.605920 1 Cs g -1 + 207 -0.177840 0.093091 1 Cs g 2 203 0.093075 0.177723 1 Cs g -2 + 433 0.089127 -0.046683 1 Cs g 1 431 0.046693 0.089094 1 Cs g -1 + 216 0.026136 -0.013681 1 Cs g 2 212 -0.013678 -0.026118 1 Cs g -2 + Vector 224 Occ=0.000000D+00 E= 5.489729D+00 - MO Center= 4.3D-13, -1.3D-13, 2.1D-13, r^2= 1.7D-02 + MO Center= 8.9D-11, 1.1D-10, 3.0D-11, r^2= 1.7D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 423 -0.939850 0.251757 1 Cs g 0 206 -0.180775 0.048425 1 Cs g 1 - 204 -0.048423 -0.180773 1 Cs g -1 432 0.138197 -0.037019 1 Cs g 0 - 215 0.026567 -0.007117 1 Cs g 1 213 0.007116 0.026567 1 Cs g -1 - - Vector 225 Occ=0.000000D+00 E= 5.489762D+00 - MO Center= 2.6D-15, -9.8D-14, -1.5D-14, r^2= 5.6D-03 + 423 -0.284578 -0.930433 1 Cs g 0 206 -0.054780 -0.178968 1 Cs g 1 + 204 0.178969 -0.054732 1 Cs g -1 432 0.041845 0.136812 1 Cs g 0 + 215 0.008051 0.026302 1 Cs g 1 213 -0.026302 0.008043 1 Cs g -1 + + Vector 225 Occ=0.000000D+00 E= 5.489761D+00 + MO Center= 2.1D-10, -3.6D-11, 8.1D-11, r^2= 2.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 424 -0.314426 -0.632943 1 Cs g 1 422 -0.607620 0.301837 1 Cs g -1 - 205 0.106153 0.213691 1 Cs g 0 433 0.046234 0.093070 1 Cs g 1 - 431 0.089346 -0.044383 1 Cs g -1 214 -0.015601 -0.031405 1 Cs g 0 - + 422 -0.190963 0.665919 1 Cs g -1 424 -0.665696 -0.191069 1 Cs g 1 + 205 0.229831 0.065939 1 Cs g 0 431 0.028080 -0.097919 1 Cs g -1 + 433 0.097886 0.028095 1 Cs g 1 214 -0.033777 -0.009691 1 Cs g 0 + Vector 226 Occ=0.000000D+00 E= 5.489790D+00 - MO Center= 5.7D-14, -1.1D-13, -4.9D-14, r^2= 1.1D-02 + MO Center= 1.5D-10, -1.7D-11, -7.3D-11, r^2= 1.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 421 0.668502 -0.199635 1 Cs g -2 425 -0.199626 -0.668487 1 Cs g 2 - 204 0.140945 -0.042089 1 Cs g -1 206 0.042090 0.140942 1 Cs g 1 - 430 -0.098299 0.029355 1 Cs g -2 434 0.029354 0.098297 1 Cs g 2 - + 425 -0.691761 -0.090798 1 Cs g 2 421 0.090801 -0.691701 1 Cs g -2 + 206 0.145848 0.019121 1 Cs g 1 204 0.019172 -0.145837 1 Cs g -1 + 434 0.101720 0.013351 1 Cs g 2 430 -0.013352 0.101711 1 Cs g -2 + Vector 227 Occ=0.000000D+00 E= 5.489817D+00 - MO Center= 3.1D-14, -4.8D-14, -6.7D-14, r^2= 7.1D-03 + MO Center= 3.3D-11, 1.7D-10, 3.2D-10, r^2= 7.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 420 -0.118580 0.692804 1 Cs g -3 426 -0.692635 -0.118550 1 Cs g 3 - 207 0.118512 0.020319 1 Cs g 2 203 -0.020249 0.118505 1 Cs g -2 - 429 0.017437 -0.101874 1 Cs g -3 435 0.101849 0.017432 1 Cs g 3 - + 426 -0.419648 0.564161 1 Cs g 3 420 0.564712 0.417794 1 Cs g -3 + 203 0.096599 0.071712 1 Cs g -2 207 0.071601 -0.096467 1 Cs g 2 + 435 0.061708 -0.082957 1 Cs g 3 429 -0.083039 -0.061435 1 Cs g -3 + Vector 228 Occ=0.000000D+00 E= 5.489842D+00 - MO Center= 1.6D-14, -1.7D-14, -5.4D-14, r^2= 3.6D-03 + MO Center= -2.6D-10, -1.3D-10, -9.6D-12, r^2= 3.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 427 0.708319 0.000000 1 Cs g 4 419 -0.000000 0.707538 1 Cs g -4 - 436 -0.104156 -0.000000 1 Cs g 4 428 0.000000 -0.104041 1 Cs g -4 - 202 0.000005 0.084916 1 Cs g -3 208 -0.084911 -0.000005 1 Cs g 3 - + 419 -0.646571 -0.288329 1 Cs g -4 427 -0.288136 0.646614 1 Cs g 4 + 428 0.095076 0.042398 1 Cs g -4 436 0.042370 -0.095083 1 Cs g 4 + 208 0.034577 -0.077574 1 Cs g 3 202 -0.077528 -0.034589 1 Cs g -3 + Vector 229 Occ=0.000000D+00 E= 5.517370D+00 - MO Center= 8.2D-11, -1.2D-10, -8.4D-12, r^2= 3.7D-01 + MO Center= -2.2D-10, 3.9D-11, 1.6D-10, r^2= 3.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 152 -1.650129 0.751746 1 Cs d 2 148 0.751746 1.650129 1 Cs d -2 - 147 1.069948 -0.487434 1 Cs d 2 143 -0.487434 -1.069948 1 Cs d -2 - 157 1.062126 -0.483871 1 Cs d 2 153 -0.483871 -1.062126 1 Cs d -2 - 367 -0.371047 -0.814471 1 Cs d -1 369 -0.814471 0.371047 1 Cs d 1 - 362 0.240536 0.527990 1 Cs d -1 364 0.527990 -0.240536 1 Cs d 1 - + 148 1.774022 -0.375360 1 Cs d -2 152 0.375360 1.774021 1 Cs d 2 + 143 -1.150281 0.243384 1 Cs d -2 147 -0.243384 -1.150280 1 Cs d 2 + 153 -1.141871 0.241605 1 Cs d -2 157 -0.241605 -1.141871 1 Cs d 2 + 367 -0.875621 0.185270 1 Cs d -1 369 0.185270 0.875621 1 Cs d 1 + 362 0.567632 -0.120104 1 Cs d -1 364 -0.120103 -0.567632 1 Cs d 1 + Vector 230 Occ=0.000000D+00 E= 5.517548D+00 - MO Center= 7.2D-11, -1.2D-11, -3.9D-12, r^2= 2.8D-01 + MO Center= -1.5D-10, -5.7D-12, 3.8D-10, r^2= 2.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 368 1.794573 0.006335 1 Cs d 0 149 -0.005558 1.574416 1 Cs d -1 - 151 1.574416 0.005558 1 Cs d 1 363 -1.163400 -0.004107 1 Cs d 0 - 373 -1.155189 -0.004078 1 Cs d 0 144 0.003604 -1.020897 1 Cs d -1 - 146 -1.020897 -0.003604 1 Cs d 1 154 0.003577 -1.013370 1 Cs d -1 - 156 -1.013370 -0.003577 1 Cs d 1 378 0.494409 0.001745 1 Cs d 0 - - Vector 231 Occ=0.000000D+00 E= 5.517728D+00 - MO Center= 1.2D-11, -3.7D-12, -5.4D-12, r^2= 4.1D-02 + 368 0.552543 1.707404 1 Cs d 0 151 0.484783 1.497966 1 Cs d 1 + 149 -1.497915 0.484732 1 Cs d -1 363 -0.358207 -1.106889 1 Cs d 0 + 373 -0.355679 -1.099077 1 Cs d 0 146 -0.314347 -0.971324 1 Cs d 1 + 144 0.971291 -0.314314 1 Cs d -1 156 -0.312030 -0.964163 1 Cs d 1 + 154 0.964130 -0.311997 1 Cs d -1 378 0.152227 0.470394 1 Cs d 0 + + Vector 231 Occ=0.000000D+00 E= 5.517727D+00 + MO Center= -2.1D-10, -1.5D-10, 4.5D-10, r^2= 3.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 150 -0.602787 1.720189 1 Cs d 0 369 0.515289 -1.470495 1 Cs d 1 - 367 -1.470495 -0.515289 1 Cs d -1 145 0.390880 -1.115465 1 Cs d 0 - 155 0.387974 -1.107172 1 Cs d 0 364 -0.334069 0.953342 1 Cs d 1 - 362 0.953342 0.334069 1 Cs d -1 374 -0.331691 0.946555 1 Cs d 1 - 372 0.946555 0.331691 1 Cs d -1 160 -0.166001 0.473721 1 Cs d 0 - + 150 -1.822713 0.005053 1 Cs d 0 369 1.558138 -0.004319 1 Cs d 1 + 367 -0.004319 -1.558138 1 Cs d -1 145 1.181947 -0.003276 1 Cs d 0 + 155 1.173160 -0.003252 1 Cs d 0 364 -1.010162 0.002800 1 Cs d 1 + 362 0.002800 1.010162 1 Cs d -1 374 -1.002970 0.002780 1 Cs d 1 + 372 0.002780 1.002970 1 Cs d -1 160 -0.501956 0.001391 1 Cs d 0 + Vector 232 Occ=0.000000D+00 E= 5.517908D+00 - MO Center= 1.1D-11, -1.3D-11, -4.1D-12, r^2= 9.5D-02 + MO Center= -3.4D-10, -1.0D-09, 1.3D-09, r^2= 9.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 366 0.033083 1.803603 1 Cs d -2 370 1.803603 -0.033083 1 Cs d 2 - 361 -0.021449 -1.169348 1 Cs d -2 365 -1.169348 0.021449 1 Cs d 2 - 371 -0.021295 -1.160949 1 Cs d -2 375 -1.160949 0.021295 1 Cs d 2 - 151 -0.913629 0.016758 1 Cs d 1 149 0.016758 0.913629 1 Cs d -1 - 146 0.592471 -0.010868 1 Cs d 1 144 -0.010868 -0.592471 1 Cs d -1 - + 370 1.280103 1.270954 1 Cs d 2 366 -1.270954 1.280103 1 Cs d -2 + 365 -0.829942 -0.824011 1 Cs d 2 361 0.824011 -0.829942 1 Cs d -2 + 375 -0.823981 -0.818092 1 Cs d 2 371 0.818092 -0.823981 1 Cs d -2 + 149 -0.643871 0.648465 1 Cs d -1 151 -0.648426 -0.643753 1 Cs d 1 + 144 0.417538 -0.420517 1 Cs d -1 146 0.420492 0.417461 1 Cs d 1 + Vector 233 Occ=0.000000D+00 E= 5.585483D+00 - MO Center= 3.1D-11, -5.3D-11, -3.7D-12, r^2= 4.6D-01 + MO Center= 8.4D-09, 3.8D-09, 7.7D-10, r^2= 4.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 152 0.775360 -1.873886 1 Cs d 2 148 1.873886 0.775360 1 Cs d -2 - 147 -0.510447 1.233645 1 Cs d 2 143 -1.233645 -0.510447 1 Cs d -2 - 157 -0.495015 1.196349 1 Cs d 2 153 -1.196349 -0.495015 1 Cs d -2 - 162 0.211226 -0.510489 1 Cs d 2 158 0.510489 0.211226 1 Cs d -2 - 167 -0.095983 0.231970 1 Cs d 2 163 -0.231970 -0.095983 1 Cs d -2 - + 152 -0.426272 1.983187 1 Cs d 2 148 -1.982050 -0.426483 1 Cs d -2 + 147 0.280630 -1.305603 1 Cs d 2 143 1.304854 0.280769 1 Cs d -2 + 157 0.272146 -1.266131 1 Cs d 2 153 1.265405 0.272281 1 Cs d -2 + 162 -0.116126 0.540265 1 Cs d 2 158 -0.539955 -0.116184 1 Cs d -2 + 167 0.052769 -0.245501 1 Cs d 2 163 0.245360 0.052795 1 Cs d -2 + Vector 234 Occ=0.000000D+00 E= 5.585659D+00 - MO Center= 4.1D-11, -3.6D-11, -1.1D-10, r^2= 3.7D-01 + MO Center= -3.1D-10, 2.8D-10, 4.6D-10, r^2= 3.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 149 0.053994 1.808317 1 Cs d -1 151 -1.808317 0.053994 1 Cs d 1 - 144 -0.035548 -1.190526 1 Cs d -1 146 1.190526 -0.035548 1 Cs d 1 - 154 -0.034471 -1.154464 1 Cs d -1 156 1.154464 -0.034471 1 Cs d 1 - 366 -0.027349 -0.915947 1 Cs d -2 370 -0.915947 0.027349 1 Cs d 2 - 361 0.018002 0.602896 1 Cs d -2 365 0.602896 -0.018002 1 Cs d 2 - - Vector 235 Occ=0.000000D+00 E= 5.585834D+00 - MO Center= 1.6D-11, -1.2D-11, -7.6D-12, r^2= 3.1D-02 + 149 -1.684208 0.661378 1 Cs d -1 151 -0.661223 -1.683643 1 Cs d 1 + 144 1.108817 -0.435426 1 Cs d -1 146 0.435324 1.108445 1 Cs d 1 + 154 1.075231 -0.422236 1 Cs d -1 156 0.422138 1.074870 1 Cs d 1 + 370 -0.334931 -0.853431 1 Cs d 2 366 0.852449 -0.334992 1 Cs d -2 + 365 0.220459 0.561748 1 Cs d 2 361 -0.561101 0.220499 1 Cs d -2 + + Vector 235 Occ=0.000000D+00 E= 5.585833D+00 + MO Center= -5.3D-12, 1.9D-10, 8.5D-10, r^2= 5.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 150 -0.528617 2.145831 1 Cs d 0 145 0.348034 -1.412787 1 Cs d 0 - 155 0.337472 -1.369912 1 Cs d 0 367 1.255004 0.309165 1 Cs d -1 - 369 -0.309165 1.255004 1 Cs d 1 362 -0.826103 -0.203507 1 Cs d -1 - 364 0.203507 -0.826103 1 Cs d 1 372 -0.801276 -0.197391 1 Cs d -1 - 374 0.197391 -0.801276 1 Cs d 1 160 -0.143999 0.584541 1 Cs d 0 - + 150 2.209942 -0.010921 1 Cs d 0 145 -1.454997 0.007190 1 Cs d 0 + 155 -1.410841 0.006972 1 Cs d 0 367 -0.006324 -1.292511 1 Cs d -1 + 369 1.292487 -0.006450 1 Cs d 1 362 0.004163 0.850792 1 Cs d -1 + 364 -0.850777 0.004246 1 Cs d 1 372 0.004038 0.825223 1 Cs d -1 + 374 -0.825208 0.004118 1 Cs d 1 160 0.602006 -0.002975 1 Cs d 0 + Vector 236 Occ=0.000000D+00 E= 5.586008D+00 - MO Center= 1.8D-11, -7.6D-12, -3.1D-11, r^2= 1.8D-01 + MO Center= 1.6D-10, -1.1D-10, 3.4D-10, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 368 2.232904 0.004819 1 Cs d 0 363 -1.469861 -0.003172 1 Cs d 0 - 373 -1.425602 -0.003077 1 Cs d 0 151 -1.272667 -0.002747 1 Cs d 1 - 149 0.002747 -1.272667 1 Cs d -1 146 0.837940 0.001808 1 Cs d 1 - 144 -0.001808 0.837940 1 Cs d -1 156 0.812462 0.001753 1 Cs d 1 - 154 -0.001753 0.812462 1 Cs d -1 378 0.608466 0.001313 1 Cs d 0 - - Vector 237 Occ=0.000000D+00 E= 5.586181D+00 - MO Center= 1.1D-11, -5.3D-11, 5.8D-12, r^2= 9.0D-02 + 368 0.588031 2.154084 1 Cs d 0 363 -0.387085 -1.417976 1 Cs d 0 + 373 -0.375430 -1.375279 1 Cs d 0 151 -0.335306 -1.228128 1 Cs d 1 + 149 1.227358 -0.335004 1 Cs d -1 146 0.220769 0.808614 1 Cs d 1 + 144 -0.808108 0.220571 1 Cs d -1 156 0.214057 0.784029 1 Cs d 1 + 154 -0.783537 0.213864 1 Cs d -1 378 0.160239 0.586988 1 Cs d 0 + + Vector 237 Occ=0.000000D+00 E= 5.586180D+00 + MO Center= 9.9D-11, -2.2D-10, 2.6D-10, r^2= 9.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 369 -1.504992 1.020726 1 Cs d 1 367 -1.020726 -1.504992 1 Cs d -1 - 364 0.990734 -0.671942 1 Cs d 1 362 0.671942 0.990734 1 Cs d -1 - 374 0.960846 -0.651672 1 Cs d 1 372 0.651672 0.960846 1 Cs d -1 - 148 -0.503848 -0.742891 1 Cs d -2 152 0.742891 -0.503848 1 Cs d 2 - 143 0.331753 0.489147 1 Cs d -2 147 -0.489147 0.331753 1 Cs d 2 - + 369 0.332474 1.787836 1 Cs d 1 367 -1.787836 0.332377 1 Cs d -1 + 364 -0.218867 -1.176930 1 Cs d 1 362 1.176930 -0.218803 1 Cs d -1 + 374 -0.212264 -1.141424 1 Cs d 1 372 1.141425 -0.212202 1 Cs d -1 + 148 -0.883785 0.163816 1 Cs d -2 152 -0.164366 -0.881230 1 Cs d 2 + 143 0.581917 -0.107863 1 Cs d -2 147 0.108224 0.580235 1 Cs d 2 + Vector 238 Occ=0.000000D+00 E= 5.586353D+00 - MO Center= 3.4D-18, -3.3D-18, 8.9D-18, r^2= 5.4D-13 + MO Center= 6.0D-12, -5.0D-12, -1.9D-12, r^2= 2.1D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 370 2.027509 0.042887 1 Cs d 2 366 0.042887 -2.027509 1 Cs d -2 - 365 -1.334757 -0.028233 1 Cs d 2 361 -0.028233 1.334757 1 Cs d -2 - 375 -1.294416 -0.027380 1 Cs d 2 371 -0.027380 1.294416 1 Cs d -2 - 380 0.552467 0.011686 1 Cs d 2 376 0.011686 -0.552467 1 Cs d -2 - 385 -0.250972 -0.005309 1 Cs d 2 381 -0.005309 0.250972 1 Cs d -2 - + 366 -2.024270 -0.125614 1 Cs d -2 370 0.125777 -2.023855 1 Cs d 2 + 361 1.332625 0.082694 1 Cs d -2 365 -0.082802 1.332352 1 Cs d 2 + 371 1.292348 0.080195 1 Cs d -2 375 -0.080299 1.292083 1 Cs d 2 + 376 -0.551585 -0.034228 1 Cs d -2 380 0.034272 -0.551471 1 Cs d 2 + 381 0.250571 0.015549 1 Cs d -2 385 -0.015569 0.250519 1 Cs d 2 + Vector 239 Occ=0.000000D+00 E= 6.276152D+00 - MO Center= 7.4D-09, -1.0D-09, -3.0D-09, r^2= 1.1D+00 + MO Center= 5.6D-09, 2.5D-09, -2.2D-09, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 24 10.268371 4.034366 1 Cs s 23 -9.116967 -3.581988 1 Cs s - 25 -7.254829 -2.850368 1 Cs s 26 4.320164 1.697360 1 Cs s - 22 3.943131 1.549226 1 Cs s 27 -2.526788 -0.992756 1 Cs s - 28 1.448328 0.569037 1 Cs s 29 -0.789659 -0.310251 1 Cs s - 21 -0.739331 -0.290477 1 Cs s 20 0.678810 0.266699 1 Cs s - + 24 11.032477 0.000000 1 Cs s 23 -9.795393 0.000000 1 Cs s + 25 -7.794687 -0.000000 1 Cs s 26 4.641643 0.000000 1 Cs s + 22 4.236553 -0.000000 1 Cs s 27 -2.714815 -0.000000 1 Cs s + 28 1.556103 0.000000 1 Cs s 29 -0.848420 -0.000000 1 Cs s + 21 -0.794347 0.000000 1 Cs s 20 0.729323 -0.000000 1 Cs s + Vector 240 Occ=0.000000D+00 E= 6.278025D+00 - MO Center= 1.3D-16, -4.4D-17, -1.9D-16, r^2= 3.1D-14 + MO Center= 2.0D-16, -4.8D-16, 1.0D-17, r^2= 1.9D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 242 -10.458753 3.509620 1 Cs s 241 9.287038 -3.116430 1 Cs s - 243 7.388674 -2.479400 1 Cs s 244 -4.400068 1.476521 1 Cs s - 240 -4.016865 1.347930 1 Cs s 245 2.573376 -0.863542 1 Cs s - 246 -1.474723 0.494869 1 Cs s 247 0.803962 -0.269784 1 Cs s - 239 0.752975 -0.252674 1 Cs s 238 -0.691444 0.232026 1 Cs s - + 242 3.204263 -10.556309 1 Cs s 241 -2.845283 9.373664 1 Cs s + 243 -2.263678 7.457592 1 Cs s 244 1.348055 -4.441110 1 Cs s + 240 1.230653 -4.054333 1 Cs s 245 -0.788409 2.597380 1 Cs s + 246 0.451813 -1.488479 1 Cs s 247 -0.246311 0.811461 1 Cs s + 239 -0.230690 0.759999 1 Cs s 238 0.211839 -0.697894 1 Cs s + Vector 241 Occ=0.000000D+00 E= 6.918296D+00 - MO Center= -2.7D-09, -4.0D-10, -3.4D-11, r^2= 3.3D-01 + MO Center= -4.4D-09, -7.0D-10, -5.7D-11, r^2= 3.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -0.504506 3.083066 1 Cs py 77 -3.083066 -0.504506 1 Cs px - 297 3.075925 0.503338 1 Cs pz 75 0.416492 -2.545206 1 Cs py - 74 2.545206 0.416492 1 Cs px 294 -2.539062 -0.415486 1 Cs pz - 81 0.346974 -2.120376 1 Cs py 80 2.120376 0.346974 1 Cs px - 300 -2.115650 -0.346200 1 Cs pz 84 -0.201703 1.232621 1 Cs py - + 78 1.118026 -2.917162 1 Cs py 77 2.917162 1.118026 1 Cs px + 297 -2.910406 -1.115437 1 Cs pz 75 -0.922980 2.408245 1 Cs py + 74 -2.408245 -0.922980 1 Cs px 294 2.402432 0.920752 1 Cs pz + 81 -0.768922 2.006277 1 Cs py 80 -2.006277 -0.768922 1 Cs px + 300 2.001804 0.767208 1 Cs pz 84 0.446991 -1.166293 1 Cs py + Vector 242 Occ=0.000000D+00 E= 6.918577D+00 - MO Center= 8.5D-12, 3.3D-11, 2.5D-09, r^2= 2.9D-01 + MO Center= 1.8D-11, -5.9D-11, 1.6D-09, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 79 -2.955138 -1.020828 1 Cs pz 296 1.018461 -2.948286 1 Cs py - 295 -2.948286 -1.018461 1 Cs px 76 2.439677 0.842766 1 Cs pz - 293 -0.840730 2.433781 1 Cs py 292 2.433781 0.840730 1 Cs px - 82 2.032346 0.702057 1 Cs pz 299 -0.700490 2.027809 1 Cs py - 298 2.027809 0.700490 1 Cs px 85 -1.181436 -0.408117 1 Cs pz - + 79 -2.537159 -1.826952 1 Cs pz 296 1.822716 -2.531276 1 Cs py + 295 -2.531276 -1.822716 1 Cs px 76 2.094606 1.508280 1 Cs pz + 293 -1.504635 2.089544 1 Cs py 292 2.089544 1.504635 1 Cs px + 82 1.744888 1.256455 1 Cs pz 299 -1.253651 1.740993 1 Cs py + 298 1.740993 1.253651 1 Cs px 85 -1.014332 -0.730398 1 Cs pz + Vector 243 Occ=0.000000D+00 E= 7.285453D+00 - MO Center= -4.7D-10, 9.8D-11, 9.1D-11, r^2= 4.7D-01 + MO Center= -7.8D-10, -3.2D-10, 1.4D-10, r^2= 4.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 1.115392 -3.703628 1 Cs py 77 -3.703628 -1.115392 1 Cs px - 75 -0.959829 3.187086 1 Cs py 74 3.187086 0.959829 1 Cs px - 81 -0.745167 2.474306 1 Cs py 80 2.474306 0.745167 1 Cs px - 84 0.428228 -1.421920 1 Cs py 83 -1.421920 -0.428228 1 Cs px - 72 0.331261 -1.099943 1 Cs py 71 -1.099943 -0.331261 1 Cs px - + 77 -3.757362 0.918256 1 Cs px 78 -0.918257 -3.757362 1 Cs py + 74 3.233325 -0.790187 1 Cs px 75 0.790188 3.233325 1 Cs py + 80 2.510204 -0.613465 1 Cs px 81 0.613465 2.510204 1 Cs py + 83 -1.442550 0.352543 1 Cs px 84 -0.352543 -1.442549 1 Cs py + 71 -1.115902 0.272714 1 Cs px 72 -0.272714 -1.115902 1 Cs py + Vector 244 Occ=0.000000D+00 E= 7.285736D+00 - MO Center= 5.6D-11, -3.8D-11, 7.7D-10, r^2= 5.5D-01 + MO Center= -1.5D-10, -4.5D-11, 1.6D-09, r^2= 6.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 79 -4.207605 -1.487907 1 Cs pz 76 3.620884 1.280429 1 Cs pz - 82 2.810941 0.994014 1 Cs pz 296 -0.745636 2.108562 1 Cs py - 295 2.108562 0.745636 1 Cs px 293 0.641607 -1.814380 1 Cs py - 292 -1.814380 -0.641607 1 Cs px 85 -1.615362 -0.571230 1 Cs pz - 299 0.498166 -1.408749 1 Cs py 298 -1.408749 -0.498166 1 Cs px - + 79 4.379579 0.858541 1 Cs pz 76 -3.768877 -0.738824 1 Cs pz + 82 -2.925831 -0.573559 1 Cs pz 296 0.430241 -2.194744 1 Cs py + 295 -2.194743 -0.430242 1 Cs px 293 -0.370215 1.888538 1 Cs py + 292 1.888537 0.370216 1 Cs px 85 1.681386 0.329607 1 Cs pz + 299 -0.287448 1.466328 1 Cs py 298 1.466327 0.287449 1 Cs px + Vector 245 Occ=0.000000D+00 E= 7.286018D+00 - MO Center= 9.2D-10, 4.8D-10, 3.5D-11, r^2= 1.6D-01 + MO Center= -3.0D-10, -3.2D-10, 5.5D-11, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 297 3.972099 2.049447 1 Cs pz 294 -3.418024 -1.763566 1 Cs pz - 300 -2.653739 -1.369225 1 Cs pz 77 1.981572 1.022413 1 Cs px - 78 1.022413 -1.981572 1 Cs py 74 -1.705307 -0.879871 1 Cs px - 75 -0.879871 1.705307 1 Cs py 303 1.525159 0.786922 1 Cs pz - 80 -1.323785 -0.683021 1 Cs px 81 -0.683021 1.323785 1 Cs py - + 297 -2.751171 -3.522621 1 Cs pz 294 2.367405 3.031245 1 Cs pz + 300 1.838043 2.353445 1 Cs pz 78 -1.757340 1.372484 1 Cs py + 77 -1.372484 -1.757340 1 Cs px 75 1.512337 -1.181137 1 Cs py + 74 1.181136 1.512337 1 Cs px 303 -1.056362 -1.352574 1 Cs pz + 81 1.173987 -0.916886 1 Cs py 80 0.916885 1.173988 1 Cs px + Vector 246 Occ=0.000000D+00 E= 7.286300D+00 - MO Center= 2.2D-18, -2.6D-18, -2.6D-18, r^2= 5.3D-15 + MO Center= 3.4D-17, -1.3D-16, 7.1D-17, r^2= 5.4D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 295 -3.848639 -0.385726 1 Cs px 296 -0.385726 3.848639 1 Cs py - 292 3.311886 0.331931 1 Cs px 293 0.331931 -3.311886 1 Cs py - 298 2.571202 0.257696 1 Cs px 299 0.257696 -2.571202 1 Cs py - 301 -1.477711 -0.148102 1 Cs px 302 -0.148102 1.477711 1 Cs py - 289 -1.142993 -0.114555 1 Cs px 290 -0.114555 1.142993 1 Cs py - + 295 -0.840683 3.775455 1 Cs px 296 3.775454 0.840683 1 Cs py + 292 0.723437 -3.248909 1 Cs px 293 -3.248908 -0.723436 1 Cs py + 298 0.561644 -2.522309 1 Cs px 299 -2.522309 -0.561644 1 Cs py + 301 -0.322786 1.449612 1 Cs px 302 1.449612 0.322786 1 Cs py + 289 -0.249671 1.121259 1 Cs px 290 1.121259 0.249671 1 Cs py + Vector 247 Occ=0.000000D+00 E= 1.711808D+01 - MO Center= -2.9D-11, -7.5D-11, -1.1D-12, r^2= 1.4D-01 + MO Center= 4.6D-11, 1.4D-11, 3.2D-12, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 147 -2.347216 -0.472739 1 Cs d 2 143 -0.472739 2.347216 1 Cs d -2 - 142 1.983572 0.399500 1 Cs d 2 138 0.399500 -1.983572 1 Cs d -2 - 152 1.467759 0.295613 1 Cs d 2 148 0.295613 -1.467759 1 Cs d -2 - 362 0.236025 -1.171898 1 Cs d -1 364 -1.171898 -0.236025 1 Cs d 1 - 357 -0.199455 0.990322 1 Cs d -1 359 0.990322 0.199455 1 Cs d 1 - + 147 -0.789336 2.260499 1 Cs d 2 143 2.260499 0.789336 1 Cs d -2 + 138 -1.910289 -0.667047 1 Cs d -2 142 0.667047 -1.910289 1 Cs d 2 + 152 0.493587 -1.413533 1 Cs d 2 148 -1.413533 -0.493587 1 Cs d -2 + 364 -0.394495 1.128603 1 Cs d 1 362 -1.128601 -0.393691 1 Cs d -1 + 359 0.333371 -0.953736 1 Cs d 1 357 0.953734 0.332692 1 Cs d -1 + Vector 248 Occ=0.000000D+00 E= 1.711814D+01 - MO Center= -5.6D-12, -1.2D-12, 3.0D-12, r^2= 1.0D-01 + MO Center= 6.9D-12, 2.3D-11, -3.2D-10, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 363 2.391550 -0.005541 1 Cs d 0 144 0.004806 2.074167 1 Cs d -1 - 146 2.074167 -0.004806 1 Cs d 1 358 -2.021005 0.004682 1 Cs d 0 - 139 -0.004061 -1.752830 1 Cs d -1 141 -1.752830 0.004061 1 Cs d 1 - 368 -1.495508 0.003465 1 Cs d 0 149 -0.003005 -1.297014 1 Cs d -1 - 151 -1.297014 0.003005 1 Cs d 1 373 0.621741 -0.001441 1 Cs d 0 - + 363 0.771121 2.263814 1 Cs d 0 144 -1.963385 0.668787 1 Cs d -1 + 146 0.668784 1.963381 1 Cs d 1 358 -0.651644 -1.913061 1 Cs d 0 + 139 1.659211 -0.565176 1 Cs d -1 141 -0.565174 -1.659208 1 Cs d 1 + 368 -0.482205 -1.415631 1 Cs d 0 149 1.227740 -0.418204 1 Cs d -1 + 151 -0.418203 -1.227738 1 Cs d 1 373 0.200471 0.588533 1 Cs d 0 + Vector 249 Occ=0.000000D+00 E= 1.711819D+01 - MO Center= -7.9D-12, -8.2D-12, -7.7D-12, r^2= 9.1D-02 + MO Center= -4.3D-09, -1.5D-09, -2.8D-09, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 145 1.942238 1.402613 1 Cs d 0 364 -1.679574 -1.212926 1 Cs d 1 - 362 -1.212926 1.679574 1 Cs d -1 140 -1.641345 -1.185319 1 Cs d 0 - 359 1.419346 1.025000 1 Cs d 1 357 1.025000 -1.419346 1 Cs d -1 - 150 -1.214515 -0.877078 1 Cs d 0 369 1.050287 0.758478 1 Cs d 1 - 367 0.758478 -1.050287 1 Cs d -1 155 0.504912 0.364629 1 Cs d 0 - + 145 2.395734 -0.001756 1 Cs d 0 362 0.001736 2.071820 1 Cs d -1 + 364 -2.071660 0.001301 1 Cs d 1 140 -2.024585 0.001484 1 Cs d 0 + 357 -0.001467 -1.750819 1 Cs d -1 359 1.750684 -0.001099 1 Cs d 1 + 150 -1.498094 0.001098 1 Cs d 0 367 -0.001086 -1.295570 1 Cs d -1 + 369 1.295470 -0.000813 1 Cs d 1 155 0.622804 -0.000456 1 Cs d 0 + Vector 250 Occ=0.000000D+00 E= 1.711825D+01 - MO Center= -1.7D-13, -8.6D-13, -1.8D-12, r^2= 3.5D-02 + MO Center= -1.8D-13, 3.5D-13, -5.3D-11, r^2= 3.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 365 2.392571 -0.042722 1 Cs d 2 361 0.042722 2.392571 1 Cs d -2 - 360 -2.021880 0.036103 1 Cs d 2 356 -0.036103 -2.021880 1 Cs d -2 - 370 -1.496143 0.026715 1 Cs d 2 366 -0.026715 -1.496143 1 Cs d -2 - 146 -1.198034 0.021392 1 Cs d 1 144 0.021392 1.198034 1 Cs d -1 - 141 1.012437 -0.018078 1 Cs d 1 139 -0.018078 -1.012437 1 Cs d -1 - + 361 -2.085316 1.173744 1 Cs d -2 365 1.173744 2.085316 1 Cs d 2 + 356 1.762229 -0.991891 1 Cs d -2 360 -0.991891 -1.762229 1 Cs d 2 + 366 1.304007 -0.733975 1 Cs d -2 370 -0.733975 -1.304007 1 Cs d 2 + 144 -1.044184 0.587731 1 Cs d -1 146 -0.587728 -1.044179 1 Cs d 1 + 139 0.882421 -0.496681 1 Cs d -1 141 0.496679 0.882417 1 Cs d 1 + Vector 251 Occ=0.000000D+00 E= 1.730339D+01 - MO Center= 1.6D-11, 7.3D-11, -8.8D-13, r^2= 1.7D-01 + MO Center= 1.5D-11, -2.1D-10, 3.2D-12, r^2= 1.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 147 0.824766 -2.545328 1 Cs d 2 143 2.545328 0.824766 1 Cs d -2 - 142 -0.703814 2.172055 1 Cs d 2 138 -2.172055 -0.703814 1 Cs d -2 - 152 -0.513229 1.583888 1 Cs d 2 148 -1.583888 -0.513229 1 Cs d -2 - 157 0.212963 -0.657228 1 Cs d 2 153 0.657228 0.212963 1 Cs d -2 - 137 0.207515 -0.640415 1 Cs d 2 133 0.640415 0.207515 1 Cs d -2 - + 143 -0.341533 2.653731 1 Cs d -2 147 2.653731 0.341533 1 Cs d 2 + 138 0.291447 -2.264561 1 Cs d -2 142 -2.264560 -0.291447 1 Cs d 2 + 148 0.212527 -1.651344 1 Cs d -2 152 -1.651344 -0.212527 1 Cs d 2 + 153 -0.088187 0.685219 1 Cs d -2 157 0.685219 0.088187 1 Cs d 2 + 133 -0.085931 0.667690 1 Cs d -2 137 0.667690 0.085931 1 Cs d 2 + Vector 252 Occ=0.000000D+00 E= 1.730344D+01 - MO Center= 1.6D-11, -2.4D-12, -2.9D-11, r^2= 1.4D-01 + MO Center= 3.4D-12, -8.3D-12, 1.0D-10, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 144 0.028563 2.392275 1 Cs d -1 146 -2.392275 0.028563 1 Cs d 1 - 139 -0.024374 -2.041453 1 Cs d -1 141 2.041453 -0.024374 1 Cs d 1 - 149 -0.017774 -1.488645 1 Cs d -1 151 1.488645 -0.017774 1 Cs d 1 - 365 -1.197889 0.014302 1 Cs d 2 361 -0.014302 -1.197889 1 Cs d -2 - 360 1.022203 -0.012205 1 Cs d 2 356 0.012205 1.022203 1 Cs d -2 - + 146 0.413848 2.356378 1 Cs d 1 144 2.356378 -0.413849 1 Cs d -1 + 141 -0.353158 -2.010821 1 Cs d 1 139 -2.010820 0.353159 1 Cs d -1 + 151 -0.257526 -1.466308 1 Cs d 1 149 -1.466307 0.257526 1 Cs d -1 + 361 -1.179914 0.207228 1 Cs d -2 365 0.207226 1.179914 1 Cs d 2 + 356 1.006864 -0.176835 1 Cs d -2 360 -0.176834 -1.006864 1 Cs d 2 + Vector 253 Occ=0.000000D+00 E= 1.730349D+01 - MO Center= -2.0D-11, 1.8D-11, -1.8D-11, r^2= 1.0D-01 + MO Center= 7.4D-12, 6.6D-12, 7.5D-13, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 145 -2.080448 -2.062137 1 Cs d 0 140 1.775360 1.759734 1 Cs d 0 - 150 1.294602 1.283208 1 Cs d 0 362 -1.192318 1.202905 1 Cs d -1 - 364 -1.202905 -1.192318 1 Cs d 1 357 1.017452 -1.026486 1 Cs d -1 - 359 1.026486 1.017452 1 Cs d 1 367 0.741958 -0.748546 1 Cs d -1 - 369 0.748546 0.741958 1 Cs d 1 155 -0.537190 -0.532462 1 Cs d 0 - + 145 -2.929113 0.030525 1 Cs d 0 140 2.499572 -0.026048 1 Cs d 0 + 150 1.822701 -0.018995 1 Cs d 0 364 -1.694104 0.017484 1 Cs d 1 + 362 0.017815 1.693094 1 Cs d -1 359 1.445645 -0.014920 1 Cs d 1 + 357 -0.015202 -1.444784 1 Cs d -1 369 1.054210 -0.010880 1 Cs d 1 + 367 -0.011086 -1.053582 1 Cs d -1 155 -0.756323 0.007882 1 Cs d 0 + Vector 254 Occ=0.000000D+00 E= 1.730355D+01 - MO Center= -5.2D-11, -7.5D-13, -9.7D-12, r^2= 6.8D-02 + MO Center= 3.6D-12, -6.4D-12, 7.7D-11, r^2= 6.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 363 -2.932706 0.002653 1 Cs d 0 358 2.502600 -0.002264 1 Cs d 0 - 368 1.824968 -0.001651 1 Cs d 0 146 1.690726 -0.001529 1 Cs d 1 - 144 0.001529 1.690726 1 Cs d -1 141 -1.442792 0.001305 1 Cs d 1 - 139 -0.001305 -1.442792 1 Cs d -1 151 -1.052088 0.000952 1 Cs d 1 - 149 -0.000952 -1.052088 1 Cs d -1 373 -0.757276 0.000685 1 Cs d 0 - + 363 -1.046519 2.739625 1 Cs d 0 358 0.893038 -2.337836 1 Cs d 0 + 368 0.651229 -1.704817 1 Cs d 0 146 0.603325 -1.579417 1 Cs d 1 + 144 1.579409 0.603326 1 Cs d -1 141 -0.514852 1.347806 1 Cs d 1 + 139 -1.347800 -0.514852 1 Cs d -1 151 -0.375431 0.982824 1 Cs d 1 + 149 -0.982819 -0.375431 1 Cs d -1 373 -0.270230 0.707419 1 Cs d 0 + Vector 255 Occ=0.000000D+00 E= 1.730360D+01 - MO Center= -2.8D-11, -7.5D-12, 2.1D-13, r^2= 3.4D-02 + MO Center= 1.3D-11, -3.2D-11, 7.1D-13, r^2= 3.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 364 1.674378 1.710835 1 Cs d 1 362 -1.710835 1.674378 1 Cs d -1 - 359 -1.428821 -1.459931 1 Cs d 1 357 1.459931 -1.428821 1 Cs d -1 - 369 -1.041932 -1.064619 1 Cs d 1 367 1.064619 -1.041932 1 Cs d -1 - 143 -0.854169 0.835967 1 Cs d -2 147 -0.835967 -0.854169 1 Cs d 2 - 138 0.728913 -0.713380 1 Cs d -2 142 0.713380 0.728913 1 Cs d 2 - + 362 0.743798 -2.275732 1 Cs d -1 364 -2.274986 -0.743807 1 Cs d 1 + 357 -0.634716 1.941982 1 Cs d -1 359 1.941345 0.634723 1 Cs d 1 + 367 -0.462851 1.416143 1 Cs d -1 369 1.415679 0.462856 1 Cs d 1 + 147 1.136019 0.371359 1 Cs d 2 143 0.371358 -1.136018 1 Cs d -2 + 142 -0.969432 -0.316902 1 Cs d 2 138 -0.316902 0.969432 1 Cs d -2 + Vector 256 Occ=0.000000D+00 E= 1.730366D+01 - MO Center= -3.4D-19, -1.4D-19, 6.1D-19, r^2= 1.4D-16 + MO Center= -1.8D-15, -9.8D-15, 2.4D-16, r^2= 4.1D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 361 0.001747 -2.675620 1 Cs d -2 365 2.675620 0.001747 1 Cs d 2 - 356 -0.001491 2.283231 1 Cs d -2 360 -2.283231 -0.001491 1 Cs d 2 - 366 -0.001087 1.664984 1 Cs d -2 370 -1.664983 -0.001087 1 Cs d 2 - 371 0.000451 -0.690890 1 Cs d -2 375 0.690890 0.000451 1 Cs d 2 - 351 0.000440 -0.673189 1 Cs d -2 355 0.673189 0.000440 1 Cs d 2 - + 361 0.988675 -2.486256 1 Cs d -2 365 2.486256 0.988676 1 Cs d 2 + 356 -0.843683 2.121638 1 Cs d -2 360 -2.121637 -0.843683 1 Cs d 2 + 366 -0.615232 1.547146 1 Cs d -2 370 -1.547146 -0.615233 1 Cs d 2 + 371 0.255292 -0.641993 1 Cs d -2 375 0.641993 0.255293 1 Cs d 2 + 351 0.248752 -0.625544 1 Cs d -2 355 0.625544 0.248752 1 Cs d 2 + Vector 257 Occ=0.000000D+00 E= 2.373866D+01 - MO Center= 1.0D-08, -6.0D-09, -1.6D-11, r^2= 1.1D-01 + MO Center= 1.3D-09, 2.8D-09, 2.8D-11, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 71 3.849513 -2.286098 1 Cs px 72 -2.286098 -3.849513 1 Cs py - 291 -3.848417 2.285447 1 Cs pz 74 -3.756154 2.230656 1 Cs px - 75 2.230656 3.756154 1 Cs py 294 3.755130 -2.230048 1 Cs pz - 77 2.244261 -1.332793 1 Cs px 78 -1.332793 -2.244261 1 Cs py - 297 -2.243670 1.332441 1 Cs pz 68 -2.034528 1.208239 1 Cs px - + 72 -4.042682 1.923985 1 Cs py 71 -1.923985 -4.042682 1 Cs px + 291 1.923437 4.041531 1 Cs pz 75 3.944638 -1.877324 1 Cs py + 74 1.877324 3.944638 1 Cs px 294 -1.876812 -3.943563 1 Cs pz + 78 -2.356879 1.121681 1 Cs py 77 -1.121681 -2.356879 1 Cs px + 297 1.121385 2.356258 1 Cs pz 69 2.136621 -1.016856 1 Cs py + Vector 258 Occ=0.000000D+00 E= 2.373876D+01 - MO Center= -4.1D-12, 2.2D-11, 2.3D-10, r^2= 1.0D-01 + MO Center= -1.5D-11, -6.3D-13, 4.3D-09, r^2= 8.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 73 -4.390029 -0.881166 1 Cs pz 289 -4.388777 -0.880915 1 Cs px - 290 0.880915 -4.388777 1 Cs py 76 4.283548 0.859793 1 Cs pz - 292 4.282380 0.859558 1 Cs px 293 -0.859558 4.282380 1 Cs py - 79 -2.559370 -0.513716 1 Cs pz 295 -2.558695 -0.513581 1 Cs px - 296 0.513581 -2.558695 1 Cs py 70 2.320210 0.465712 1 Cs pz - + 73 4.014208 -1.983668 1 Cs pz 290 1.983103 4.013064 1 Cs py + 289 4.013064 -1.983103 1 Cs px 76 -3.916843 1.935554 1 Cs pz + 293 -1.935026 -3.915775 1 Cs py 292 -3.915775 1.935026 1 Cs px + 79 2.340268 -1.156471 1 Cs pz 296 1.156166 2.339650 1 Cs py + 295 2.339650 -1.156166 1 Cs px 70 -2.121582 1.048405 1 Cs pz + Vector 259 Occ=0.000000D+00 E= 2.409605D+01 - MO Center= 8.1D-10, 1.4D-08, -6.6D-09, r^2= 3.8D-01 + MO Center= -4.3D-10, -2.0D-09, 8.5D-10, r^2= 3.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 22 -16.038058 2.402126 1 Cs s 23 14.329570 -2.146234 1 Cs s - 21 10.597061 -1.587192 1 Cs s 24 -8.638050 1.293778 1 Cs s - 25 4.205662 -0.629910 1 Cs s 20 -3.357644 0.502896 1 Cs s - 26 -2.199092 0.329373 1 Cs s 27 1.267660 -0.189866 1 Cs s - 28 -0.733654 0.109884 1 Cs s 19 0.731670 -0.109587 1 Cs s - + 22 16.216905 0.000000 1 Cs s 23 -14.489366 -0.000000 1 Cs s + 21 -10.715233 -0.000000 1 Cs s 24 8.734377 0.000000 1 Cs s + 25 -4.252561 -0.000000 1 Cs s 20 3.395086 0.000000 1 Cs s + 26 2.223615 -0.000000 1 Cs s 27 -1.281796 0.000000 1 Cs s + 28 0.741836 -0.000000 1 Cs s 19 -0.739829 -0.000000 1 Cs s + Vector 260 Occ=0.000000D+00 E= 2.409696D+01 - MO Center= 2.5D-18, -2.1D-18, 5.4D-17, r^2= 3.2D-16 + MO Center= 2.5D-11, 7.9D-12, 1.2D-12, r^2= 2.2D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 240 12.328319 -10.535674 1 Cs s 241 -11.014878 9.413219 1 Cs s - 239 -8.145984 6.961487 1 Cs s 242 6.639887 -5.674390 1 Cs s - 243 -3.232828 2.762747 1 Cs s 238 2.581040 -2.205735 1 Cs s - 244 1.690441 -1.444637 1 Cs s 245 -0.974440 0.832748 1 Cs s - 246 0.563927 -0.481927 1 Cs s 237 -0.562425 0.480644 1 Cs s - + 240 8.883962 -13.566930 1 Cs s 241 -7.937478 12.121529 1 Cs s + 239 -5.870113 8.964401 1 Cs s 242 4.784797 -7.306988 1 Cs s + 243 -2.329622 3.557626 1 Cs s 238 1.859935 -2.840354 1 Cs s + 244 1.218156 -1.860278 1 Cs s 245 -0.702195 1.072341 1 Cs s + 246 0.406374 -0.620584 1 Cs s 237 -0.405292 0.618932 1 Cs s + Vector 261 Occ=0.000000D+00 E= 2.487602D+01 - MO Center= -2.2D-09, 1.7D-09, 2.4D-11, r^2= 1.5D-01 + MO Center= 2.0D-09, 1.6D-09, -1.3D-12, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 71 -4.306545 -3.616315 1 Cs px 72 3.616315 -4.306545 1 Cs py - 74 4.082185 3.427915 1 Cs px 75 -3.427915 4.082185 1 Cs py - 77 -2.399538 -2.014953 1 Cs px 78 2.014953 -2.399538 1 Cs py - 68 2.379204 1.997878 1 Cs px 69 -1.997878 2.379204 1 Cs py - 80 1.067130 0.896096 1 Cs px 81 -0.896096 1.067130 1 Cs py - + 71 4.883254 -2.788887 1 Cs px 72 2.788887 4.883254 1 Cs py + 74 -4.628850 2.643594 1 Cs px 75 -2.643593 -4.628850 1 Cs py + 77 2.720871 -1.553923 1 Cs px 78 1.553923 2.720871 1 Cs py + 68 -2.697815 1.540755 1 Cs px 69 -1.540755 -2.697815 1 Cs py + 80 -1.210034 0.691065 1 Cs px 81 -0.691065 -1.210034 1 Cs py + Vector 262 Occ=0.000000D+00 E= 2.487612D+01 - MO Center= 6.4D-11, -2.8D-11, 6.5D-09, r^2= 2.0D-01 + MO Center= -4.2D-12, -1.8D-11, -1.8D-09, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 73 -6.370097 -1.256848 1 Cs pz 76 6.038217 1.191366 1 Cs pz - 79 -3.549303 -0.700293 1 Cs pz 70 3.519253 0.694364 1 Cs pz - 289 3.185910 0.628594 1 Cs px 290 -0.628594 3.185910 1 Cs py - 292 -3.019956 -0.595850 1 Cs px 293 0.595850 -3.019956 1 Cs py - 295 1.775164 0.350247 1 Cs px 296 -0.350247 1.775164 1 Cs py - + 73 -5.795520 2.927414 1 Cs pz 76 5.493575 -2.774897 1 Cs pz + 79 -3.229159 1.631102 1 Cs pz 70 3.201820 -1.617293 1 Cs pz + 290 1.464104 2.898545 1 Cs py 289 2.898542 -1.464102 1 Cs px + 293 -1.387839 -2.747560 1 Cs py 292 -2.747557 1.387837 1 Cs px + 296 0.815787 1.615046 1 Cs py 295 1.615045 -0.815786 1 Cs px + Vector 263 Occ=0.000000D+00 E= 2.487623D+01 - MO Center= -3.1D-09, 2.2D-09, 5.7D-12, r^2= 5.1D-02 + MO Center= -3.8D-10, -1.1D-09, 6.3D-12, r^2= 5.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 291 -5.358089 3.669315 1 Cs pz 294 5.078974 -3.478172 1 Cs pz - 297 -2.985473 2.044505 1 Cs pz 288 2.960126 -2.027147 1 Cs pz - 72 1.834162 2.678321 1 Cs py 71 -2.678321 1.834162 1 Cs px - 75 -1.738598 -2.538775 1 Cs py 74 2.538775 -1.738598 1 Cs px - 78 1.021958 1.492306 1 Cs py 77 -1.492306 1.021958 1 Cs px - + 291 -1.712179 -6.264298 1 Cs pz 294 1.622987 5.937977 1 Cs pz + 297 -0.954009 -3.490404 1 Cs pz 288 0.945909 3.460770 1 Cs pz + 72 -3.131303 0.855858 1 Cs py 71 -0.855858 -3.131303 1 Cs px + 75 2.968156 -0.811266 1 Cs py 74 0.811266 2.968156 1 Cs px + 78 -1.744698 0.476867 1 Cs py 77 -0.476867 -1.744698 1 Cs px + Vector 264 Occ=0.000000D+00 E= 2.487633D+01 - MO Center= -4.8D-18, 2.7D-17, -1.6D-16, r^2= 1.7D-15 + MO Center= 3.8D-17, -6.1D-16, 2.4D-15, r^2= 5.1D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 290 -1.881065 -5.299588 1 Cs py 289 5.299588 -1.881065 1 Cs px - 293 1.783072 5.023508 1 Cs py 292 -5.023508 1.783072 1 Cs px - 296 -1.048107 -2.952865 1 Cs py 295 2.952865 -1.048107 1 Cs px - 287 1.039216 2.927818 1 Cs py 286 -2.927818 1.039216 1 Cs px - 299 0.466117 1.313206 1 Cs py 298 -1.313206 0.466117 1 Cs px - + 289 5.479613 -1.264077 1 Cs px 290 -1.264077 -5.479611 1 Cs py + 292 -5.194155 1.198226 1 Cs px 293 1.198225 5.194153 1 Cs py + 295 3.053173 -0.704328 1 Cs px 296 -0.704328 -3.053172 1 Cs py + 286 -3.027275 0.698354 1 Cs px 287 0.698354 3.027274 1 Cs py + 298 -1.357815 0.313231 1 Cs px 299 0.313231 1.357815 1 Cs py + Vector 265 Occ=0.000000D+00 E= 4.806728D+01 - MO Center= 7.5D-13, -2.8D-11, -1.5D-13, r^2= 5.3D-02 + MO Center= -2.1D-12, -2.3D-12, 8.2D-14, r^2= 5.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 142 -1.918165 1.900762 1 Cs d 2 138 1.900762 1.918165 1 Cs d -2 - 137 1.874888 -1.857878 1 Cs d 2 133 -1.857878 -1.874888 1 Cs d -2 - 147 1.229202 -1.218051 1 Cs d 2 143 -1.218051 -1.229202 1 Cs d -2 - 359 -0.958869 0.950170 1 Cs d 1 357 -0.950170 -0.958869 1 Cs d -1 - 354 0.937232 -0.928729 1 Cs d 1 352 0.928729 0.937231 1 Cs d -1 - + 138 1.609362 2.168430 1 Cs d -2 142 -2.168430 1.609362 1 Cs d 2 + 133 -1.573052 -2.119506 1 Cs d -2 137 2.119506 -1.573052 1 Cs d 2 + 143 -1.031315 -1.389578 1 Cs d -2 147 1.389578 -1.031315 1 Cs d 2 + 357 -0.804513 -1.093474 1 Cs d -1 359 -1.074473 0.804490 1 Cs d 1 + 352 0.786359 1.068799 1 Cs d -1 354 1.050227 -0.786337 1 Cs d 1 + Vector 266 Occ=0.000000D+00 E= 4.806730D+01 - MO Center= 7.0D-12, -2.1D-13, 8.6D-12, r^2= 4.0D-02 + MO Center= -6.4D-13, 2.6D-12, -2.5D-13, r^2= 4.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 358 -2.699938 0.000477 1 Cs d 0 353 2.639013 -0.000466 1 Cs d 0 - 141 -2.338735 0.000413 1 Cs d 1 139 -0.000413 -2.338735 1 Cs d -1 - 136 2.285970 -0.000404 1 Cs d 1 134 0.000404 2.285970 1 Cs d -1 - 363 1.730184 -0.000306 1 Cs d 0 146 1.498713 -0.000265 1 Cs d 1 - 144 0.000265 1.498713 1 Cs d -1 348 -1.137104 0.000201 1 Cs d 0 - + 358 -0.691117 2.609932 1 Cs d 0 353 0.675522 -2.551038 1 Cs d 0 + 139 -2.260780 -0.598639 1 Cs d -1 141 -0.598677 2.260762 1 Cs d 1 + 134 2.209773 0.585133 1 Cs d -1 136 0.585170 -2.209756 1 Cs d 1 + 363 0.442884 -1.672506 1 Cs d 0 144 1.448758 0.383621 1 Cs d -1 + 146 0.383645 -1.448746 1 Cs d 1 348 -0.291071 1.099198 1 Cs d 0 + Vector 267 Occ=0.000000D+00 E= 4.806732D+01 - MO Center= 3.7D-12, 2.2D-13, -2.6D-13, r^2= 9.0D-03 + MO Center= -2.2D-13, -1.9D-13, -9.5D-12, r^2= 5.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 140 -1.108607 2.462632 1 Cs d 0 135 1.083596 -2.407073 1 Cs d 0 - 357 -2.132227 -0.959868 1 Cs d -1 359 0.959868 -2.132227 1 Cs d 1 - 352 2.084114 0.938209 1 Cs d -1 354 -0.938209 2.084114 1 Cs d 1 - 145 0.710420 -1.578109 1 Cs d 0 362 1.366382 0.615106 1 Cs d -1 - 364 -0.615106 1.366382 1 Cs d 1 130 -0.466905 1.037171 1 Cs d 0 - + 140 -2.700556 0.003234 1 Cs d 0 135 2.639628 -0.003161 1 Cs d 0 + 359 2.342633 -0.006069 1 Cs d 1 357 0.000469 -2.333824 1 Cs d -1 + 354 -2.289772 0.005932 1 Cs d 1 352 -0.000458 2.281162 1 Cs d -1 + 145 1.730575 -0.002072 1 Cs d 0 364 -1.501215 0.003889 1 Cs d 1 + 362 -0.000300 1.495570 1 Cs d -1 130 -1.137376 0.001362 1 Cs d 0 + Vector 268 Occ=0.000000D+00 E= 4.806734D+01 - MO Center= 2.0D-12, -1.2D-13, -1.5D-12, r^2= 1.3D-02 + MO Center= -5.8D-13, 2.4D-13, -2.0D-13, r^2= 1.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 360 2.700180 -0.002108 1 Cs d 2 356 0.002108 2.700180 1 Cs d -2 - 355 -2.639252 0.002061 1 Cs d 2 351 -0.002061 -2.639252 1 Cs d -2 - 365 -1.730339 0.001351 1 Cs d 2 361 -0.001351 -1.730339 1 Cs d -2 - 139 0.001054 1.350391 1 Cs d -1 141 -1.350391 0.001054 1 Cs d 1 - 134 -0.001031 -1.319925 1 Cs d -1 136 1.319925 -0.001031 1 Cs d 1 - + 356 0.986926 -2.513323 1 Cs d -2 360 -2.513323 -0.986926 1 Cs d 2 + 351 -0.964656 2.456611 1 Cs d -2 355 2.456611 0.964656 1 Cs d 2 + 361 -0.632445 1.610597 1 Cs d -2 365 1.610597 0.632445 1 Cs d 2 + 139 0.493603 -1.256931 1 Cs d -1 141 1.256952 0.493543 1 Cs d 1 + 134 -0.482467 1.228574 1 Cs d -1 136 -1.228594 -0.482408 1 Cs d 1 + Vector 269 Occ=0.000000D+00 E= 4.854880D+01 - MO Center= 1.5D-11, 2.2D-11, -1.3D-13, r^2= 6.6D-02 + MO Center= -2.2D-12, 1.7D-12, 5.6D-14, r^2= 6.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 142 0.309555 2.997477 1 Cs d 2 138 -2.997477 0.309555 1 Cs d -2 - 137 -0.304653 -2.950007 1 Cs d 2 133 2.950007 -0.304653 1 Cs d -2 - 147 -0.197705 -1.914417 1 Cs d 2 143 1.914417 -0.197705 1 Cs d -2 - 132 0.133080 1.288635 1 Cs d 2 128 -1.288635 0.133080 1 Cs d -2 - 152 0.093679 0.907110 1 Cs d 2 148 -0.907110 0.093679 1 Cs d -2 - + 138 -1.058136 2.821533 1 Cs d -2 142 2.821507 1.058122 1 Cs d 2 + 133 1.041378 -2.776850 1 Cs d -2 137 -2.776824 -1.041365 1 Cs d 2 + 143 0.675806 -1.802046 1 Cs d -2 147 -1.802029 -0.675797 1 Cs d 2 + 128 -0.454900 1.212996 1 Cs d -2 132 1.212985 0.454894 1 Cs d 2 + 148 -0.320218 0.853865 1 Cs d -2 152 0.853857 0.320214 1 Cs d 2 + Vector 270 Occ=0.000000D+00 E= 4.854882D+01 - MO Center= 1.2D-11, -3.6D-13, -6.9D-12, r^2= 5.3D-02 + MO Center= 2.1D-12, -1.4D-12, 6.7D-13, r^2= 5.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 141 -2.695155 0.005947 1 Cs d 1 139 0.005947 2.695155 1 Cs d -1 - 136 2.652474 -0.005853 1 Cs d 1 134 -0.005853 -2.652474 1 Cs d -1 - 146 1.721331 -0.003798 1 Cs d 1 144 -0.003798 -1.721331 1 Cs d -1 - 360 -1.347886 0.002974 1 Cs d 2 356 -0.002974 -1.347886 1 Cs d -2 - 355 1.326536 -0.002927 1 Cs d 2 351 0.002927 1.326535 1 Cs d -2 - + 139 -1.629193 2.145966 1 Cs d -1 141 -2.144030 -1.630751 1 Cs d 1 + 134 1.603393 -2.111982 1 Cs d -1 136 2.110076 1.604926 1 Cs d 1 + 144 1.040527 -1.370577 1 Cs d -1 146 1.369341 1.041522 1 Cs d 1 + 356 0.815221 -1.072746 1 Cs d -2 360 -1.072742 -0.815124 1 Cs d 2 + 351 -0.802308 1.055754 1 Cs d -2 355 1.055750 0.802213 1 Cs d 2 + Vector 271 Occ=0.000000D+00 E= 4.854884D+01 - MO Center= 2.1D-13, -3.6D-13, -2.7D-14, r^2= 7.4D-05 + MO Center= 1.3D-12, 1.4D-12, -3.5D-12, r^2= 7.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 140 0.100959 -3.299191 1 Cs d 0 135 -0.099361 3.246946 1 Cs d 0 - 145 -0.064480 2.107114 1 Cs d 0 359 0.058302 -1.905225 1 Cs d 1 - 357 -1.905225 -0.058302 1 Cs d -1 354 -0.057379 1.875047 1 Cs d 1 - 352 1.875047 0.057379 1 Cs d -1 130 0.043403 -1.418347 1 Cs d 0 - 364 -0.037236 1.216824 1 Cs d 1 362 1.216824 0.037236 1 Cs d -1 - + 140 3.295093 -0.072199 1 Cs d 0 135 -3.242912 0.071056 1 Cs d 0 + 145 -2.104497 0.046112 1 Cs d 0 357 -0.032852 -1.919668 1 Cs d -1 + 352 0.032332 1.889261 1 Cs d -1 359 1.886047 -0.050535 1 Cs d 1 + 354 -1.856173 0.049735 1 Cs d 1 130 1.416585 -0.031039 1 Cs d 0 + 362 0.020982 1.226049 1 Cs d -1 364 -1.204576 0.032276 1 Cs d 1 + Vector 272 Occ=0.000000D+00 E= 4.854886D+01 - MO Center= -1.7D-11, -1.3D-13, 5.6D-13, r^2= 2.6D-02 + MO Center= 3.5D-13, -2.3D-13, 3.1D-14, r^2= 2.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 358 3.301341 -0.001995 1 Cs d 0 353 -3.249050 0.001963 1 Cs d 0 - 363 -2.108492 0.001274 1 Cs d 0 139 -0.001151 -1.905594 1 Cs d -1 - 141 -1.905594 0.001151 1 Cs d 1 134 0.001133 1.875418 1 Cs d -1 - 136 1.875418 -0.001133 1 Cs d 1 348 1.419261 -0.000858 1 Cs d 0 - 144 0.000735 1.217057 1 Cs d -1 146 1.217057 -0.000735 1 Cs d 1 - + 358 2.562770 -2.075772 1 Cs d 0 353 -2.522177 2.042894 1 Cs d 0 + 363 -1.636783 1.325749 1 Cs d 0 139 -1.197102 -1.480677 1 Cs d -1 + 141 -1.477878 1.199245 1 Cs d 1 134 1.178146 1.457230 1 Cs d -1 + 136 1.454475 -1.180254 1 Cs d 1 348 1.101746 -0.892383 1 Cs d 0 + 144 0.764561 0.945673 1 Cs d -1 146 0.943885 -0.765929 1 Cs d 1 + Vector 273 Occ=0.000000D+00 E= 4.854888D+01 - MO Center= -8.7D-12, -2.6D-12, 1.4D-14, r^2= 1.3D-02 + MO Center= 8.3D-14, -4.1D-13, -1.5D-14, r^2= 1.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 357 -0.011702 2.695386 1 Cs d -1 359 2.695386 0.011702 1 Cs d 1 - 352 0.011516 -2.652694 1 Cs d -1 354 -2.652694 -0.011516 1 Cs d 1 - 362 0.007474 -1.721483 1 Cs d -1 364 -1.721483 -0.007474 1 Cs d 1 - 138 -0.005849 1.347386 1 Cs d -2 142 -1.347385 -0.005849 1 Cs d 2 - 133 0.005757 -1.326049 1 Cs d -2 137 1.326049 0.005757 1 Cs d 2 - + 359 -2.398842 -1.254491 1 Cs d 1 357 1.255077 -2.372071 1 Cs d -1 + 354 2.360846 1.234621 1 Cs d 1 352 -1.235198 2.334499 1 Cs d -1 + 364 1.532086 0.801215 1 Cs d 1 362 -0.801589 1.514988 1 Cs d -1 + 138 0.627259 -1.192483 1 Cs d -2 142 1.192428 0.627239 1 Cs d 2 + 133 -0.617326 1.173600 1 Cs d -2 137 -1.173545 -0.617306 1 Cs d 2 + Vector 274 Occ=0.000000D+00 E= 4.854890D+01 - MO Center= -1.7D-20, -8.1D-20, 8.4D-19, r^2= 4.0D-16 + MO Center= -4.6D-15, -3.4D-15, 2.8D-15, r^2= 4.2D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 356 -0.004361 -3.013423 1 Cs d -2 360 3.013423 -0.004361 1 Cs d 2 - 351 0.004292 2.965694 1 Cs d -2 355 -2.965694 0.004292 1 Cs d 2 - 361 0.002785 1.924605 1 Cs d -2 365 -1.924605 0.002785 1 Cs d 2 - 346 -0.001875 -1.295486 1 Cs d -2 350 1.295486 -0.001875 1 Cs d 2 - 366 -0.001320 -0.911938 1 Cs d -2 370 0.911938 -0.001320 1 Cs d 2 - + 356 -3.013441 -0.010047 1 Cs d -2 360 0.010156 -3.013360 1 Cs d 2 + 351 2.965712 0.009887 1 Cs d -2 355 -0.009995 2.965633 1 Cs d 2 + 361 1.924617 0.006417 1 Cs d -2 365 -0.006487 1.924565 1 Cs d 2 + 346 -1.295494 -0.004319 1 Cs d -2 350 0.004366 -1.295459 1 Cs d 2 + 366 -0.911943 -0.003040 1 Cs d -2 370 0.003074 -0.911919 1 Cs d 2 + Vector 275 Occ=0.000000D+00 E= 7.187238D+01 - MO Center= 4.9D-10, -3.6D-10, -7.5D-12, r^2= 3.8D-02 + MO Center= 2.5D-12, 3.8D-10, 3.7D-12, r^2= 3.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 68 -4.439957 3.560448 1 Cs px 69 3.560448 4.439957 1 Cs py - 288 4.439775 -3.560301 1 Cs pz 71 3.889219 -3.118805 1 Cs px - 72 -3.118805 -3.889219 1 Cs py 291 -3.889065 3.118682 1 Cs pz - 65 2.916770 -2.338988 1 Cs px 66 -2.338988 -2.916770 1 Cs py - 285 -2.916643 2.338886 1 Cs pz 74 -2.365190 1.896671 1 Cs px - + 69 5.690829 -0.066877 1 Cs py 68 0.066877 5.690829 1 Cs px + 288 -0.066874 -5.690595 1 Cs pz 72 -4.984931 0.058581 1 Cs py + 71 -0.058581 -4.984931 1 Cs px 291 0.058579 4.984734 1 Cs pz + 66 -3.738513 0.043934 1 Cs py 65 -0.043934 -3.738513 1 Cs px + 285 0.043932 3.738351 1 Cs pz 75 3.031537 -0.035626 1 Cs py + Vector 276 Occ=0.000000D+00 E= 7.187242D+01 - MO Center= -1.3D-11, 1.6D-11, 4.8D-10, r^2= 3.7D-02 + MO Center= -1.1D-12, -2.1D-13, 8.6D-11, r^2= 5.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 -5.615113 -0.928123 1 Cs pz 286 -5.614882 -0.928085 1 Cs px - 287 0.928085 -5.614882 1 Cs py 73 4.918605 0.812997 1 Cs pz - 289 4.918411 0.812965 1 Cs px 290 -0.812965 4.918411 1 Cs py - 67 3.688774 0.609718 1 Cs pz 283 3.688614 0.609692 1 Cs px - 284 -0.609692 3.688614 1 Cs py 76 -2.991201 -0.494416 1 Cs pz - + 70 2.071716 -5.300839 1 Cs pz 287 5.300621 2.071630 1 Cs py + 286 2.071630 -5.300621 1 Cs px 73 -1.814737 4.643315 1 Cs pz + 290 -4.643131 -1.814665 1 Cs py 289 -1.814665 4.643131 1 Cs px + 67 -1.360986 3.482317 1 Cs pz 284 -3.482165 -1.360927 1 Cs py + 283 -1.360927 3.482165 1 Cs px 76 1.103614 -2.823786 1 Cs pz + Vector 277 Occ=0.000000D+00 E= 7.503300D+01 - MO Center= 6.4D-10, -5.7D-10, 9.6D-12, r^2= 5.5D-02 + MO Center= 4.8D-09, 1.6D-08, 8.7D-12, r^2= 5.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 68 5.365116 4.532149 1 Cs px 69 -4.532148 5.365116 1 Cs py - 71 -4.608548 -3.893043 1 Cs px 72 3.893042 -4.608548 1 Cs py - 65 -3.643120 -3.077503 1 Cs px 66 3.077503 -3.643120 1 Cs py - 74 2.774070 2.343379 1 Cs px 75 -2.343378 2.774070 1 Cs py - 77 -1.316120 -1.111784 1 Cs px 78 1.111784 -1.316120 1 Cs py - + 68 1.990671 -6.740129 1 Cs px 69 6.748972 1.924710 1 Cs py + 71 -1.709954 5.789662 1 Cs px 72 -5.797258 -1.653295 1 Cs py + 65 -1.351742 4.576807 1 Cs px 66 -4.582811 -1.306952 1 Cs py + 74 1.029290 -3.485030 1 Cs px 75 3.489603 0.995185 1 Cs py + 77 -0.488333 1.653425 1 Cs px 78 -1.655595 -0.472152 1 Cs py + Vector 278 Occ=0.000000D+00 E= 7.503304D+01 - MO Center= 2.4D-12, -2.3D-12, -9.6D-10, r^2= 7.1D-02 + MO Center= -2.4D-10, -3.9D-11, 4.5D-08, r^2= 6.7D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 -7.996250 -1.350791 1 Cs pz 73 6.868648 1.160307 1 Cs pz - 67 5.429763 0.917239 1 Cs pz 76 -4.134515 -0.698435 1 Cs pz - 286 3.998291 0.675423 1 Cs px 287 -0.675423 3.998290 1 Cs py - 289 -3.434472 -0.580179 1 Cs px 290 0.580178 -3.434471 1 Cs py - 283 -2.714989 -0.458638 1 Cs px 284 0.458637 -2.714988 1 Cs py - + 70 7.777556 -2.295069 1 Cs pz 73 -6.680794 1.971427 1 Cs pz + 67 -5.281262 1.558441 1 Cs pz 76 4.021437 -1.186681 1 Cs pz + 286 -3.889116 1.147615 1 Cs px 287 -1.147549 -3.888762 1 Cs py + 289 3.340692 -0.985784 1 Cs px 290 0.985727 3.340388 1 Cs py + 283 2.640855 -0.779274 1 Cs px 284 0.779228 2.640614 1 Cs py + Vector 279 Occ=0.000000D+00 E= 7.503308D+01 - MO Center= 1.6D-10, -1.1D-10, -2.2D-12, r^2= 1.8D-02 + MO Center= -1.7D-12, -1.4D-12, -3.7D-13, r^2= 1.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 288 -6.474925 4.882996 1 Cs pz 291 5.561861 -4.194419 1 Cs pz - 285 4.396717 -3.315738 1 Cs pz 294 -3.347907 2.524789 1 Cs pz - 69 2.441397 3.237329 1 Cs py 68 -3.237328 2.441397 1 Cs px - 72 -2.097120 -2.780812 1 Cs py 71 2.780811 -2.097119 1 Cs px - 66 -1.657804 -2.198272 1 Cs py 65 2.198272 -1.657804 1 Cs px - + 288 -8.037075 -1.077304 1 Cs pz 291 6.903724 0.925388 1 Cs pz + 285 5.457476 0.731530 1 Cs pz 294 -4.155629 -0.557028 1 Cs pz + 69 -0.483269 4.034441 1 Cs py 68 -4.002302 -0.593991 1 Cs px + 72 0.415120 -3.465518 1 Cs py 71 3.437911 0.510228 1 Cs px + 66 0.328159 -2.739543 1 Cs py 65 2.717719 0.403343 1 Cs px + Vector 280 Occ=0.000000D+00 E= 7.503313D+01 - MO Center= 7.2D-18, 2.4D-18, 1.2D-16, r^2= 3.8D-16 + MO Center= -7.9D-11, -1.0D-11, -8.2D-13, r^2= 4.9D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 287 2.419182 6.593363 1 Cs py 286 -6.593363 2.419182 1 Cs px - 290 -2.078040 -5.663597 1 Cs py 289 5.663596 -2.078039 1 Cs px - 284 -1.642716 -4.477143 1 Cs py 283 4.477143 -1.642716 1 Cs px - 293 1.250855 3.409146 1 Cs py 292 -3.409146 1.250855 1 Cs px - 296 -0.593452 -1.617424 1 Cs py 295 1.617424 -0.593452 1 Cs px - + 286 6.894213 -1.339757 1 Cs px 287 -1.339695 -6.893997 1 Cs py + 289 -5.922021 1.150830 1 Cs px 290 1.150777 5.921837 1 Cs py + 283 -4.681431 0.909746 1 Cs px 284 0.909703 4.681285 1 Cs py + 292 3.564702 -0.692731 1 Cs px 293 -0.692699 -3.564591 1 Cs py + 295 -1.691226 0.328657 1 Cs px 296 0.328642 1.691173 1 Cs py + Vector 281 Occ=0.000000D+00 E= 8.363600D+01 - MO Center= -2.1D-09, 6.9D-10, 5.8D-10, r^2= 1.2D-01 + MO Center= -4.5D-09, -1.7D-08, -4.5D-08, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 21 18.806704 2.718298 1 Cs s 20 -15.583570 -2.252430 1 Cs s - 22 -15.039171 -2.173743 1 Cs s 23 9.123014 1.318629 1 Cs s - 19 7.137243 1.031608 1 Cs s 24 -4.561980 -0.659383 1 Cs s - 25 2.094243 0.302699 1 Cs s 18 -1.490463 -0.215430 1 Cs s - 26 -1.094842 -0.158247 1 Cs s 27 0.637249 0.092107 1 Cs s - + 21 -19.002138 -0.000000 1 Cs s 20 15.745511 0.000000 1 Cs s + 22 15.195454 0.000000 1 Cs s 23 -9.217818 -0.000000 1 Cs s + 19 -7.211412 -0.000000 1 Cs s 24 4.609387 0.000000 1 Cs s + 25 -2.116006 0.000000 1 Cs s 18 1.505951 0.000000 1 Cs s + 26 1.106219 -0.000000 1 Cs s 27 -0.643871 0.000000 1 Cs s + Vector 282 Occ=0.000000D+00 E= 8.363650D+01 - MO Center= -2.3D-19, 2.7D-19, -3.6D-19, r^2= 4.0D-18 + MO Center= 5.6D-19, 1.2D-18, 7.3D-18, r^2= 8.3D-17 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 239 -14.126868 12.708706 1 Cs s 238 11.705804 -10.530687 1 Cs s - 240 11.296829 -10.162768 1 Cs s 241 -6.852847 6.164907 1 Cs s - 237 -5.361247 4.823045 1 Cs s 242 3.426783 -3.082776 1 Cs s - 243 -1.573119 1.415197 1 Cs s 236 1.119583 -1.007191 1 Cs s - 244 0.822411 -0.739851 1 Cs s 245 -0.478680 0.430626 1 Cs s - + 239 -12.656388 14.173759 1 Cs s 238 10.487335 -11.744659 1 Cs s + 240 10.120931 -11.334326 1 Cs s 241 -6.139528 6.875594 1 Cs s + 237 -4.803190 5.379043 1 Cs s 242 3.070085 -3.438157 1 Cs s + 243 -1.409371 1.578341 1 Cs s 236 1.003044 -1.123299 1 Cs s + 244 0.736806 -0.825141 1 Cs s 245 -0.428854 0.480269 1 Cs s + Vector 283 Occ=0.000000D+00 E= 1.263444D+02 - MO Center= 2.1D-12, -2.4D-12, -2.2D-14, r^2= 2.1D-02 + MO Center= 1.8D-11, 3.2D-11, 2.5D-14, r^2= 2.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 1.918026 2.096994 1 Cs d 2 128 2.096994 -1.918026 1 Cs d -2 - 137 -1.831807 -2.002730 1 Cs d 2 133 -2.002730 1.831807 1 Cs d -2 - 142 1.207928 1.320638 1 Cs d 2 138 1.320638 -1.207928 1 Cs d -2 - 127 -1.021775 -1.117115 1 Cs d 2 123 -1.117115 1.021775 1 Cs d -2 - 349 0.958928 1.048404 1 Cs d 1 347 -1.048404 0.958928 1 Cs d -1 - + 128 1.271609 -2.541408 1 Cs d -2 132 2.541408 1.271609 1 Cs d 2 + 133 -1.214448 2.427168 1 Cs d -2 137 -2.427168 -1.214448 1 Cs d 2 + 138 0.800830 -1.600520 1 Cs d -2 142 1.600520 0.800830 1 Cs d 2 + 123 -0.677414 1.353864 1 Cs d -2 127 -1.353864 -0.677414 1 Cs d 2 + 347 -0.635702 1.289130 1 Cs d -1 349 1.252055 0.635795 1 Cs d 1 + Vector 284 Occ=0.000000D+00 E= 1.263444D+02 - MO Center= 2.3D-12, -3.8D-14, 8.7D-13, r^2= 1.6D-02 + MO Center= -5.0D-12, 4.8D-12, 4.7D-11, r^2= 1.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 348 -2.841666 0.000615 1 Cs d 0 353 2.713930 -0.000587 1 Cs d 0 - 129 -0.000532 -2.461172 1 Cs d -1 131 -2.461172 0.000532 1 Cs d 1 - 134 0.000508 2.350538 1 Cs d -1 136 2.350538 -0.000508 1 Cs d 1 - 358 -1.789616 0.000387 1 Cs d 0 139 -0.000335 -1.549989 1 Cs d -1 - 141 -1.549989 0.000335 1 Cs d 1 343 1.513817 -0.000327 1 Cs d 0 - + 348 2.040735 -1.977382 1 Cs d 0 353 -1.949001 1.888496 1 Cs d 0 + 131 1.767530 -1.712606 1 Cs d 1 129 1.712622 1.767437 1 Cs d -1 + 136 -1.688076 1.635621 1 Cs d 1 134 -1.635637 -1.687988 1 Cs d -1 + 358 1.285208 -1.245310 1 Cs d 0 141 1.113149 -1.078559 1 Cs d 1 + 139 1.078570 1.113091 1 Cs d -1 343 -1.087143 1.053394 1 Cs d 0 + Vector 285 Occ=0.000000D+00 E= 1.263444D+02 - MO Center= -1.1D-13, -2.8D-13, -1.9D-13, r^2= 4.4D-03 + MO Center= -3.5D-13, -7.9D-14, -2.0D-12, r^2= 2.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 -1.290447 -2.532099 1 Cs d 0 135 1.232439 2.418276 1 Cs d 0 - 347 2.192668 -1.117462 1 Cs d -1 349 1.117462 2.192668 1 Cs d 1 - 352 -2.094105 1.067230 1 Cs d -1 354 -1.067230 -2.094105 1 Cs d 1 - 140 -0.812693 -1.594656 1 Cs d 0 357 1.380892 -0.703752 1 Cs d -1 - 359 0.703752 1.380892 1 Cs d 1 125 0.687450 1.348905 1 Cs d 0 - + 130 -2.841681 0.006885 1 Cs d 0 135 2.713942 -0.006575 1 Cs d 0 + 349 2.470322 -0.001172 1 Cs d 1 347 -0.010752 -2.451179 1 Cs d -1 + 354 -2.359278 0.001119 1 Cs d 1 352 0.010269 2.340995 1 Cs d -1 + 140 -1.789624 0.004336 1 Cs d 0 359 1.555752 -0.000738 1 Cs d 1 + 357 -0.006772 -1.543697 1 Cs d -1 125 1.513827 -0.003668 1 Cs d 0 + Vector 286 Occ=0.000000D+00 E= 1.263444D+02 - MO Center= 3.6D-13, -1.8D-14, -1.9D-13, r^2= 5.3D-03 + MO Center= -4.8D-12, 4.8D-13, 3.1D-11, r^2= 5.3D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 350 -2.841764 0.003874 1 Cs d 2 346 -0.003874 -2.841764 1 Cs d -2 - 355 2.714023 -0.003700 1 Cs d 2 351 0.003700 2.714023 1 Cs d -2 - 360 -1.789678 0.002440 1 Cs d 2 356 -0.002440 -1.789678 1 Cs d -2 - 345 1.513869 -0.002064 1 Cs d 2 341 0.002064 1.513869 1 Cs d -2 - 131 1.421008 -0.001937 1 Cs d 1 129 -0.001937 -1.421008 1 Cs d -1 - + 350 -2.814108 -0.394642 1 Cs d 2 346 0.394642 -2.814108 1 Cs d -2 + 355 2.687610 0.376902 1 Cs d 2 351 -0.376902 2.687610 1 Cs d -2 + 360 -1.772261 -0.248537 1 Cs d 2 356 0.248537 -1.772261 1 Cs d -2 + 345 1.499137 0.210234 1 Cs d 2 341 -0.210234 1.499137 1 Cs d -2 + 131 1.407241 0.197282 1 Cs d 1 129 0.197395 -1.407116 1 Cs d -1 + Vector 287 Occ=0.000000D+00 E= 1.276042D+02 - MO Center= 2.1D-12, 3.1D-12, -2.2D-14, r^2= 2.6D-02 + MO Center= -2.7D-12, 1.0D-11, -1.4D-13, r^2= 2.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 -0.103317 3.183954 1 Cs d 2 128 -3.183953 -0.103317 1 Cs d -2 - 137 0.098134 -3.024226 1 Cs d 2 133 3.024226 0.098134 1 Cs d -2 - 142 -0.064553 1.989332 1 Cs d 2 138 -1.989332 -0.064553 1 Cs d -2 - 127 0.055661 -1.715312 1 Cs d 2 123 1.715311 0.055661 1 Cs d -2 - 147 0.034393 -1.059904 1 Cs d 2 143 1.059904 0.034393 1 Cs d -2 - + 132 1.967151 2.508356 1 Cs d 2 128 -2.512481 1.951471 1 Cs d -2 + 137 -1.868466 -2.382521 1 Cs d 2 133 2.386439 -1.853573 1 Cs d -2 + 142 1.229075 1.567219 1 Cs d 2 138 -1.569797 1.219278 1 Cs d -2 + 127 -1.059775 -1.351342 1 Cs d 2 123 1.353565 -1.051328 1 Cs d -2 + 147 -0.654843 -0.835005 1 Cs d 2 143 0.836378 -0.649624 1 Cs d -2 + Vector 288 Occ=0.000000D+00 E= 1.276043D+02 - MO Center= 1.9D-12, -5.9D-14, -1.9D-12, r^2= 2.1D-02 + MO Center= 1.1D-13, -5.0D-14, -8.9D-13, r^2= 2.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 131 2.849262 -0.002968 1 Cs d 1 129 -0.002968 -2.849262 1 Cs d -1 - 136 -2.706325 0.002819 1 Cs d 1 134 0.002819 2.706324 1 Cs d -1 - 141 1.780217 -0.001854 1 Cs d 1 139 -0.001854 -1.780217 1 Cs d -1 - 126 -1.535001 0.001599 1 Cs d 1 124 0.001599 1.535001 1 Cs d -1 - 350 1.424758 -0.001484 1 Cs d 2 346 0.001484 1.424756 1 Cs d -2 - + 129 1.045660 -2.650386 1 Cs d -1 131 2.650026 1.045762 1 Cs d 1 + 134 -0.993203 2.517425 1 Cs d -1 136 -2.517084 -0.993300 1 Cs d 1 + 139 0.653328 -1.655959 1 Cs d -1 141 1.655735 0.653391 1 Cs d 1 + 124 -0.563335 1.427859 1 Cs d -1 126 -1.427666 -0.563390 1 Cs d 1 + 350 1.325221 0.522945 1 Cs d 2 346 -0.522859 1.325220 1 Cs d -2 + Vector 289 Occ=0.000000D+00 E= 1.276043D+02 - MO Center= -1.4D-13, 2.7D-13, -7.8D-14, r^2= 2.4D-03 + MO Center= 2.6D-13, 9.5D-13, -1.5D-12, r^2= 3.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 -0.973042 -3.351151 1 Cs d 0 135 0.924228 3.183035 1 Cs d 0 - 140 -0.607956 -2.093797 1 Cs d 0 349 -0.561836 -1.934959 1 Cs d 1 - 347 -1.934959 0.561836 1 Cs d -1 354 0.533651 1.837890 1 Cs d 1 - 352 1.837890 -0.533651 1 Cs d -1 125 0.524213 1.805387 1 Cs d 0 - 359 -0.351035 -1.208962 1 Cs d 1 357 -1.208962 0.351035 1 Cs d -1 - + 130 3.441994 -0.572952 1 Cs d 0 135 -3.269321 0.544209 1 Cs d 0 + 140 2.150555 -0.357980 1 Cs d 0 347 -0.330866 -1.987580 1 Cs d -1 + 349 1.987243 -0.330780 1 Cs d 1 352 0.314267 1.887871 1 Cs d -1 + 354 -1.887551 0.314186 1 Cs d 1 125 -1.854328 0.308670 1 Cs d 0 + 357 -0.206725 -1.241840 1 Cs d -1 359 1.241629 -0.206672 1 Cs d 1 + Vector 290 Occ=0.000000D+00 E= 1.276043D+02 - MO Center= -6.6D-13, -2.4D-14, -4.2D-13, r^2= 1.0D-02 + MO Center= -1.3D-13, -2.9D-14, -2.2D-13, r^2= 1.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 348 3.489806 -0.000554 1 Cs d 0 353 -3.314737 0.000526 1 Cs d 0 - 358 2.180430 -0.000346 1 Cs d 0 129 -0.000320 -2.014663 1 Cs d -1 - 131 -2.014662 0.000320 1 Cs d 1 134 0.000304 1.913594 1 Cs d -1 - 136 1.913594 -0.000304 1 Cs d 1 343 -1.880084 0.000298 1 Cs d 0 - 139 -0.000200 -1.258759 1 Cs d -1 141 -1.258759 0.000200 1 Cs d 1 - + 348 3.325731 -1.055457 1 Cs d 0 353 -3.158892 1.002509 1 Cs d 0 + 358 2.077916 -0.659449 1 Cs d 0 131 -1.920793 0.608988 1 Cs d 1 + 129 -0.609640 -1.919091 1 Cs d -1 136 1.824434 -0.578437 1 Cs d 1 + 134 0.579057 1.822817 1 Cs d -1 343 -1.791691 0.568612 1 Cs d 0 + 141 -1.200110 0.380495 1 Cs d 1 139 -0.380903 -1.199046 1 Cs d -1 + Vector 291 Occ=0.000000D+00 E= 1.276043D+02 - MO Center= -2.3D-13, 1.8D-13, 2.3D-16, r^2= 5.2D-03 + MO Center= 5.7D-14, 4.9D-13, -1.1D-14, r^2= 5.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 347 -2.513151 1.342740 1 Cs d -1 349 1.342740 2.513151 1 Cs d 1 - 352 2.387076 -1.275380 1 Cs d -1 354 -1.275380 -2.387076 1 Cs d 1 - 357 -1.570216 0.838944 1 Cs d -1 359 0.838944 1.570216 1 Cs d 1 - 342 1.353925 -0.723383 1 Cs d -1 344 -0.723383 -1.353925 1 Cs d 1 - 128 -1.256465 0.671311 1 Cs d -2 132 -0.671311 -1.256464 1 Cs d 2 - + 349 -2.755853 0.724767 1 Cs d 1 347 -0.724683 -2.755367 1 Cs d -1 + 354 2.617603 -0.688408 1 Cs d 1 352 0.688329 2.617141 1 Cs d -1 + 359 -1.721856 0.452834 1 Cs d 1 357 -0.452782 -1.721552 1 Cs d -1 + 344 1.484678 -0.390458 1 Cs d 1 342 0.390413 1.484416 1 Cs d -1 + 128 -0.348058 -1.388821 1 Cs d -2 132 1.366546 -0.376603 1 Cs d 2 + Vector 292 Occ=0.000000D+00 E= 1.276043D+02 - MO Center= -1.3D-20, -2.1D-20, 3.3D-19, r^2= 5.6D-16 + MO Center= -1.4D-14, -1.2D-14, -2.9D-17, r^2= 1.5D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 346 0.000926 -3.185631 1 Cs d -2 350 3.185630 0.000926 1 Cs d 2 - 351 -0.000879 3.025820 1 Cs d -2 355 -3.025819 -0.000879 1 Cs d 2 - 356 0.000578 -1.990380 1 Cs d -2 360 1.990380 0.000578 1 Cs d 2 - 341 -0.000499 1.716214 1 Cs d -2 345 -1.716214 -0.000499 1 Cs d 2 - 361 -0.000308 1.060463 1 Cs d -2 365 -1.060463 -0.000308 1 Cs d 2 - + 346 3.182263 -0.145811 1 Cs d -2 350 0.145534 3.182155 1 Cs d 2 + 351 -3.022620 0.138497 1 Cs d -2 355 -0.138233 -3.022518 1 Cs d 2 + 356 1.988276 -0.091103 1 Cs d -2 360 0.090930 1.988209 1 Cs d 2 + 341 -1.714400 0.078554 1 Cs d -2 345 -0.078405 -1.714342 1 Cs d 2 + 361 -1.059342 0.048539 1 Cs d -2 365 -0.048447 -1.059306 1 Cs d 2 + Vector 293 Occ=0.000000D+00 E= 2.002281D+02 - MO Center= 2.2D-12, 2.3D-13, -1.9D-13, r^2= 1.4D-02 + MO Center= -3.2D-11, -2.0D-11, -6.5D-11, r^2= 1.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 65 -4.488877 3.384541 1 Cs px 66 3.384541 4.488877 1 Cs py - 285 4.488844 -3.384516 1 Cs pz 68 3.871431 -2.918997 1 Cs px - 69 -2.918997 -3.871431 1 Cs py 288 -3.871403 2.918976 1 Cs pz - 62 3.503582 -2.641644 1 Cs px 63 -2.641644 -3.503582 1 Cs py - 282 -3.503554 2.641623 1 Cs pz 71 -2.506754 1.890052 1 Cs px - + 66 1.678710 5.365358 1 Cs py 65 -5.365358 1.678710 1 Cs px + 285 5.365318 -1.678698 1 Cs pz 69 -1.447803 -4.627352 1 Cs py + 68 4.627352 -1.447803 1 Cs px 288 -4.627319 1.447793 1 Cs pz + 63 -1.310238 -4.187678 1 Cs py 62 4.187678 -1.310238 1 Cs px + 282 -4.187645 1.310228 1 Cs pz 72 0.937453 2.996213 1 Cs py + Vector 294 Occ=0.000000D+00 E= 2.002281D+02 - MO Center= -3.2D-12, 1.5D-12, 3.0D-11, r^2= 1.4D-02 + MO Center= -7.6D-11, 4.3D-11, -7.7D-13, r^2= 1.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 67 5.544862 0.927255 1 Cs pz 283 5.544821 0.927248 1 Cs px - 284 -0.927248 5.544821 1 Cs py 70 -4.782165 -0.799711 1 Cs pz - 286 -4.782130 -0.799705 1 Cs px 287 0.799705 -4.782130 1 Cs py - 64 -4.327781 -0.723725 1 Cs pz 280 -4.327747 -0.723719 1 Cs px - 281 0.723719 -4.327747 1 Cs py 73 3.096454 0.517813 1 Cs pz - + 67 -5.517944 -1.075911 1 Cs pz 284 1.075903 -5.517904 1 Cs py + 283 -5.517904 -1.075903 1 Cs px 70 4.758950 0.927919 1 Cs pz + 287 -0.927912 4.758915 1 Cs py 286 4.758915 0.927912 1 Cs px + 64 4.306772 0.839752 1 Cs pz 281 -0.839745 4.306738 1 Cs py + 280 4.306738 0.839745 1 Cs px 73 -3.081422 -0.600828 1 Cs pz + Vector 295 Occ=0.000000D+00 E= 2.085061D+02 - MO Center= 9.7D-12, -1.4D-11, 1.9D-12, r^2= 2.0D-02 + MO Center= 8.4D-12, -1.1D-11, -1.5D-11, r^2= 2.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 65 -5.240864 -4.434127 1 Cs px 66 4.434125 -5.240862 1 Cs py - 68 4.457571 3.771408 1 Cs px 69 -3.771406 4.457569 1 Cs py - 62 4.201100 3.554416 1 Cs px 63 -3.554414 4.201098 1 Cs py - 71 -2.869045 -2.427407 1 Cs px 72 2.427405 -2.869044 1 Cs py - 59 -1.752820 -1.483005 1 Cs px 60 1.483004 -1.752819 1 Cs py - + 66 6.845858 0.512321 1 Cs py 65 0.512299 -6.845842 1 Cs px + 69 -5.822684 -0.435750 1 Cs py 68 -0.435731 5.822671 1 Cs px + 63 -5.487669 -0.410679 1 Cs py 62 -0.410661 5.487657 1 Cs px + 72 3.747678 0.280464 1 Cs py 71 0.280451 -3.747669 1 Cs px + 60 2.289614 0.171347 1 Cs py 59 0.171340 -2.289609 1 Cs px + Vector 296 Occ=0.000000D+00 E= 2.085062D+02 - MO Center= -2.5D-12, -4.2D-13, -3.2D-11, r^2= 2.6D-02 + MO Center= 7.9D-11, -4.5D-11, 1.2D-11, r^2= 1.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 67 -7.829940 -1.236613 1 Cs pz 70 6.659687 1.051790 1 Cs pz - 64 6.276515 0.991274 1 Cs pz 73 -4.286401 -0.676968 1 Cs pz - 283 3.915004 0.618312 1 Cs px 284 -0.618310 3.914998 1 Cs py - 286 -3.329872 -0.525900 1 Cs px 287 0.525898 -3.329867 1 Cs py - 280 -3.138283 -0.495642 1 Cs px 281 0.495640 -3.138278 1 Cs py - + 67 5.975392 5.208826 1 Cs pz 70 -5.082317 -4.430321 1 Cs pz + 64 -4.789901 -4.175418 1 Cs pz 73 3.271152 2.851505 1 Cs pz + 283 -2.987719 -2.604437 1 Cs px 284 2.604430 -2.987721 1 Cs py + 286 2.541178 2.215181 1 Cs px 287 -2.215175 2.541180 1 Cs py + 280 2.394967 2.087727 1 Cs px 281 -2.087722 2.394969 1 Cs py + Vector 297 Occ=0.000000D+00 E= 2.085062D+02 - MO Center= 2.2D-12, -2.2D-12, -5.4D-13, r^2= 6.8D-03 + MO Center= -2.1D-12, 2.7D-12, 6.5D-12, r^2= 6.8D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 285 -5.464711 5.742368 1 Cs pz 288 4.647962 -4.884120 1 Cs pz - 282 4.380534 -4.603105 1 Cs pz 291 -2.991587 3.143586 1 Cs pz - 66 2.871163 2.732335 1 Cs py 65 -2.732332 2.871159 1 Cs px - 69 -2.442043 -2.323963 1 Cs py 68 2.323961 -2.442039 1 Cs px - 63 -2.301537 -2.190252 1 Cs py 62 2.190250 -2.301534 1 Cs px - + 285 0.319862 -7.920577 1 Cs pz 288 -0.272056 6.736777 1 Cs pz + 282 -0.256403 6.349167 1 Cs pz 291 0.175104 -4.336019 1 Cs pz + 65 0.159912 -3.960273 1 Cs px 66 -3.960241 -0.159948 1 Cs py + 68 -0.136012 3.368375 1 Cs px 69 3.368348 0.136042 1 Cs py + 62 -0.128186 3.174573 1 Cs px 63 3.174547 0.128215 1 Cs py + Vector 298 Occ=0.000000D+00 E= 2.085062D+02 - MO Center= -1.0D-18, -3.8D-19, 4.6D-19, r^2= 4.2D-15 + MO Center= 1.6D-15, -9.4D-16, 1.1D-16, r^2= 4.2D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 284 -2.247425 -6.486698 1 Cs py 283 6.486695 -2.247423 1 Cs px - 287 1.911528 5.517204 1 Cs py 286 -5.517201 1.911526 1 Cs px - 281 1.801545 5.199764 1 Cs py 280 -5.199762 1.801544 1 Cs px - 290 -1.230324 -3.551060 1 Cs py 289 3.551059 -1.230323 1 Cs px - 278 -0.751656 -2.169491 1 Cs py 277 2.169490 -0.751656 1 Cs px - + 284 1.333604 -6.734216 1 Cs py 283 6.734213 1.333608 1 Cs px + 287 -1.134285 5.727728 1 Cs py 286 -5.727726 -1.134288 1 Cs px + 281 -1.069023 5.398175 1 Cs py 280 -5.398173 -1.069025 1 Cs px + 290 0.730065 -3.686561 1 Cs py 289 3.686559 0.730067 1 Cs px + 278 0.446027 -2.252274 1 Cs py 277 2.252273 0.446028 1 Cs px + Vector 299 Occ=0.000000D+00 E= 2.678698D+02 - MO Center= -5.7D-11, 7.3D-11, 1.8D-11, r^2= 3.9D-02 + MO Center= 5.5D-12, -1.8D-11, -2.6D-11, r^2= 3.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 20 -17.603268 -0.224477 1 Cs s 19 16.750554 0.213603 1 Cs s - 21 13.720593 0.174965 1 Cs s 18 -9.938577 -0.126737 1 Cs s - 22 -8.743107 -0.111492 1 Cs s 23 4.851897 0.061871 1 Cs s - 17 2.789217 0.035568 1 Cs s 24 -2.381399 -0.030368 1 Cs s - 25 1.099867 0.014026 1 Cs s 16 -0.600740 -0.007661 1 Cs s - + 20 -17.604699 -0.000000 1 Cs s 19 16.751915 0.000000 1 Cs s + 21 13.721708 0.000000 1 Cs s 18 -9.939385 -0.000000 1 Cs s + 22 -8.743818 -0.000000 1 Cs s 23 4.852291 0.000000 1 Cs s + 17 2.789444 0.000000 1 Cs s 24 -2.381593 -0.000000 1 Cs s + 25 1.099957 -0.000000 1 Cs s 16 -0.600789 -0.000000 1 Cs s + Vector 300 Occ=0.000000D+00 E= 2.678701D+02 - MO Center= 5.2D-22, -8.8D-21, 6.1D-21, r^2= 5.5D-20 + MO Center= 1.0D-20, 3.4D-20, 9.0D-20, r^2= 2.3D-18 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 238 -11.795771 13.068466 1 Cs s 237 11.224380 -12.435425 1 Cs s - 239 9.194028 -10.186011 1 Cs s 236 -6.659746 7.378294 1 Cs s - 240 -5.858666 6.490782 1 Cs s 241 3.251207 -3.601994 1 Cs s - 235 1.869029 -2.070686 1 Cs s 242 -1.595753 1.767925 1 Cs s - 243 0.737011 -0.816530 1 Cs s 234 -0.402550 0.445983 1 Cs s - + 238 7.630578 -15.865034 1 Cs s 237 -7.260950 15.096527 1 Cs s + 239 -5.947534 12.365751 1 Cs s 236 4.308129 -8.957201 1 Cs s + 240 3.789918 -7.879768 1 Cs s 241 -2.103177 4.372797 1 Cs s + 235 -1.209058 2.513800 1 Cs s 242 1.032278 -2.146250 1 Cs s + 243 -0.476766 0.991263 1 Cs s 234 0.260406 -0.541421 1 Cs s + Vector 301 Occ=0.000000D+00 E= 3.180599D+02 - MO Center= 4.6D-13, -1.4D-13, -2.9D-15, r^2= 8.5D-03 + MO Center= 7.0D-13, -2.7D-14, 5.9D-15, r^2= 8.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 127 1.886486 -1.954721 1 Cs d 2 123 -1.954721 -1.886486 1 Cs d -2 - 132 -1.718147 1.780293 1 Cs d 2 128 1.780293 1.718147 1 Cs d -2 - 137 1.181943 -1.224694 1 Cs d 2 133 -1.224694 -1.181943 1 Cs d -2 - 122 -1.166235 1.208419 1 Cs d 2 118 1.208419 1.166235 1 Cs d -2 - 342 0.977332 0.943216 1 Cs d -1 344 0.943216 -0.977332 1 Cs d 1 - + 127 -2.002905 1.834904 1 Cs d 2 123 1.834904 2.002905 1 Cs d -2 + 132 1.824178 -1.671168 1 Cs d 2 128 -1.671168 -1.824178 1 Cs d -2 + 137 -1.254883 1.149625 1 Cs d 2 133 1.149625 1.254883 1 Cs d -2 + 122 1.238206 -1.134347 1 Cs d 2 118 -1.134347 -1.238206 1 Cs d -2 + 344 -1.032099 0.917619 1 Cs d 1 342 -0.917232 -0.970749 1 Cs d -1 + Vector 302 Occ=0.000000D+00 E= 3.180599D+02 - MO Center= 3.5D-13, -4.9D-15, -1.2D-13, r^2= 6.4D-03 + MO Center= 5.6D-13, -6.4D-14, -7.9D-13, r^2= 6.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 343 2.716509 -0.000070 1 Cs d 0 348 -2.474104 0.000064 1 Cs d 0 - 126 2.352634 -0.000060 1 Cs d 1 124 0.000060 2.352634 1 Cs d -1 - 131 -2.142699 0.000055 1 Cs d 1 129 -0.000055 -2.142699 1 Cs d -1 - 353 1.701978 -0.000044 1 Cs d 0 338 -1.679360 0.000043 1 Cs d 0 - 136 1.473999 -0.000038 1 Cs d 1 134 0.000038 1.473999 1 Cs d -1 - + 343 -2.702548 0.264096 1 Cs d 0 348 2.461389 -0.240529 1 Cs d 0 + 126 -2.341238 0.228827 1 Cs d 1 124 -0.228613 -2.339849 1 Cs d -1 + 131 2.132319 -0.208408 1 Cs d 1 129 0.208213 2.131054 1 Cs d -1 + 353 -1.693232 0.165464 1 Cs d 0 338 1.670729 -0.163265 1 Cs d 0 + 136 -1.466859 0.143367 1 Cs d 1 134 -0.143233 -1.465989 1 Cs d -1 + Vector 303 Occ=0.000000D+00 E= 3.180599D+02 - MO Center= 1.9D-14, -4.0D-16, -1.3D-13, r^2= 2.1D-03 + MO Center= -1.3D-14, -1.2D-15, -4.1D-13, r^2= 8.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 125 1.338495 2.363972 1 Cs d 0 130 -1.219056 -2.153025 1 Cs d 0 - 344 -1.159137 -2.047201 1 Cs d 1 342 -2.047201 1.159137 1 Cs d -1 - 349 1.055703 1.864520 1 Cs d 1 347 1.864520 -1.055703 1 Cs d -1 - 135 0.838609 1.481103 1 Cs d 0 120 -0.827465 -1.461420 1 Cs d 0 - 354 -0.726236 -1.282636 1 Cs d 1 352 -1.282636 0.726236 1 Cs d -1 - + 125 -2.713384 0.017319 1 Cs d 0 130 2.471257 -0.015773 1 Cs d 0 + 342 -0.026979 -2.362868 1 Cs d -1 344 2.336714 -0.003017 1 Cs d 1 + 347 0.024572 2.152019 1 Cs d -1 349 -2.128199 0.002748 1 Cs d 1 + 135 -1.700020 0.010851 1 Cs d 0 120 1.677428 -0.010707 1 Cs d 0 + 352 -0.016903 -1.480411 1 Cs d -1 354 1.464025 -0.001890 1 Cs d 1 + Vector 304 Occ=0.000000D+00 E= 3.180599D+02 - MO Center= 9.0D-14, -2.2D-15, -1.5D-13, r^2= 2.1D-03 + MO Center= 4.8D-13, 1.0D-13, -3.9D-13, r^2= 2.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 345 -2.716540 0.001911 1 Cs d 2 341 -0.001911 -2.716540 1 Cs d -2 - 350 2.474132 -0.001740 1 Cs d 2 346 0.001740 2.474132 1 Cs d -2 - 355 -1.701998 0.001197 1 Cs d 2 351 -0.001197 -1.701998 1 Cs d -2 - 340 1.679379 -0.001181 1 Cs d 2 336 0.001181 1.679379 1 Cs d -2 - 124 -0.000955 -1.358309 1 Cs d -1 126 1.358309 -0.000955 1 Cs d 1 - + 341 0.414627 2.682844 1 Cs d -2 345 2.682844 -0.414627 1 Cs d 2 + 346 -0.377628 -2.443442 1 Cs d -2 350 -2.443442 0.377628 1 Cs d 2 + 351 0.259777 1.680886 1 Cs d -2 355 1.680886 -0.259777 1 Cs d 2 + 336 -0.256325 -1.658548 1 Cs d -2 340 -1.658548 0.256325 1 Cs d 2 + 126 -1.342692 0.207439 1 Cs d 1 124 0.207201 1.340230 1 Cs d -1 + Vector 305 Occ=0.000000D+00 E= 3.215397D+02 - MO Center= 4.1D-13, 4.2D-13, -3.0D-15, r^2= 1.1D-02 + MO Center= 1.5D-13, -1.8D-13, -3.4D-15, r^2= 1.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 127 0.840344 -2.922162 1 Cs d 2 123 2.922161 0.840344 1 Cs d -2 - 132 -0.761597 2.648333 1 Cs d 2 128 -2.648332 -0.761597 1 Cs d -2 - 122 -0.524937 1.825383 1 Cs d 2 118 -1.825383 -0.524937 1 Cs d -2 - 137 0.522911 -1.818341 1 Cs d 2 133 1.818340 0.522911 1 Cs d -2 - 142 -0.305138 1.061067 1 Cs d 2 138 -1.061067 -0.305138 1 Cs d -2 - + 123 -2.192426 2.107015 1 Cs d -2 127 2.102883 2.195604 1 Cs d 2 + 128 1.986979 -1.909571 1 Cs d -2 132 -1.905827 -1.989859 1 Cs d 2 + 118 1.369540 -1.316186 1 Cs d -2 122 -1.313605 -1.371525 1 Cs d 2 + 133 -1.364256 1.311108 1 Cs d -2 137 1.308537 1.366234 1 Cs d 2 + 138 0.796093 -0.765079 1 Cs d -2 142 -0.763579 -0.797247 1 Cs d 2 + Vector 306 Occ=0.000000D+00 E= 3.215398D+02 - MO Center= 3.6D-13, -7.4D-15, -2.2D-13, r^2= 8.5D-03 + MO Center= 4.2D-13, 3.9D-14, 6.4D-13, r^2= 8.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 124 -0.003892 -2.719571 1 Cs d -1 126 2.719571 -0.003891 1 Cs d 1 - 129 0.003527 2.464726 1 Cs d -1 131 -2.464726 0.003527 1 Cs d 1 - 119 0.002431 1.698831 1 Cs d -1 121 -1.698831 0.002431 1 Cs d 1 - 134 -0.002422 -1.692277 1 Cs d -1 136 1.692277 -0.002421 1 Cs d 1 - 345 1.359825 -0.001946 1 Cs d 2 341 0.001946 1.359824 1 Cs d -2 - + 126 2.721410 -0.357712 1 Cs d 1 124 -0.363542 -2.668758 1 Cs d -1 + 131 -2.466393 0.324191 1 Cs d 1 129 0.329475 2.418675 1 Cs d -1 + 121 -1.699980 0.223451 1 Cs d 1 136 1.693421 -0.222589 1 Cs d 1 + 119 0.227093 1.667090 1 Cs d -1 134 -0.226217 -1.660658 1 Cs d -1 + 345 1.353061 -0.180961 1 Cs d 2 341 0.179676 1.342101 1 Cs d -2 + Vector 307 Occ=0.000000D+00 E= 3.215398D+02 - MO Center= -1.2D-14, 6.1D-14, -7.0D-14, r^2= 3.9D-03 + MO Center= -1.5D-13, -6.2D-15, -3.4D-13, r^2= 1.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 125 1.848458 2.770775 1 Cs d 0 130 -1.675243 -2.511132 1 Cs d 0 - 120 -1.154674 -1.730817 1 Cs d 0 135 1.150219 1.724139 1 Cs d 0 - 342 1.599754 -1.067238 1 Cs d -1 344 1.067238 1.599754 1 Cs d 1 - 347 -1.449845 0.967230 1 Cs d -1 349 -0.967230 -1.449845 1 Cs d 1 - 140 -0.671194 -1.006097 1 Cs d 0 337 -0.999316 0.666670 1 Cs d -1 - + 125 3.326431 0.166457 1 Cs d 0 130 -3.014718 -0.150859 1 Cs d 0 + 120 -2.077917 -0.103980 1 Cs d 0 135 2.069900 0.103579 1 Cs d 0 + 342 0.088585 -1.930348 1 Cs d -1 344 1.910794 0.103628 1 Cs d 1 + 347 -0.080284 1.749459 1 Cs d -1 349 -1.731738 -0.093917 1 Cs d 1 + 140 -1.207861 -0.060442 1 Cs d 0 337 -0.055336 1.205828 1 Cs d -1 + Vector 308 Occ=0.000000D+00 E= 3.215398D+02 - MO Center= 5.7D-14, -3.2D-15, -7.2D-14, r^2= 4.2D-03 + MO Center= -1.2D-13, -1.3D-14, -3.3D-13, r^2= 4.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 343 -3.330841 0.000796 1 Cs d 0 348 3.018716 -0.000721 1 Cs d 0 - 338 2.080672 -0.000497 1 Cs d 0 353 -2.072645 0.000495 1 Cs d 0 - 126 1.923007 -0.000459 1 Cs d 1 124 0.000459 1.923007 1 Cs d -1 - 131 -1.742806 0.000416 1 Cs d 1 129 -0.000416 -1.742806 1 Cs d -1 - 358 1.209463 -0.000289 1 Cs d 0 121 -1.201242 0.000287 1 Cs d 1 - + 343 3.309505 0.366798 1 Cs d 0 348 -2.999379 -0.332426 1 Cs d 0 + 338 -2.067344 -0.229127 1 Cs d 0 353 2.059368 0.228243 1 Cs d 0 + 124 0.206818 -1.947687 1 Cs d -1 126 -1.873690 -0.216712 1 Cs d 1 + 129 -0.187437 1.765174 1 Cs d -1 131 1.698111 0.196404 1 Cs d 1 + 119 -0.129193 1.216659 1 Cs d -1 134 0.128694 -1.211965 1 Cs d -1 + Vector 309 Occ=0.000000D+00 E= 3.215398D+02 - MO Center= 2.4D-14, -2.4D-14, -1.5D-16, r^2= 2.1D-03 + MO Center= 9.4D-14, -7.1D-14, -8.9D-16, r^2= 2.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 344 2.240393 -1.541717 1 Cs d 1 342 1.541717 2.240392 1 Cs d -1 - 349 -2.030450 1.397246 1 Cs d 1 347 -1.397247 -2.030450 1 Cs d -1 - 339 -1.399503 0.963062 1 Cs d 1 337 -0.963063 -1.399503 1 Cs d -1 - 354 1.394104 -0.959347 1 Cs d 1 352 0.959347 1.394104 1 Cs d -1 - 123 0.770837 1.120164 1 Cs d -2 127 -1.120163 0.770836 1 Cs d 2 - + 344 2.162857 -1.656899 1 Cs d 1 342 1.657794 2.144946 1 Cs d -1 + 349 -1.960181 1.501635 1 Cs d 1 347 -1.502446 -1.943948 1 Cs d -1 + 339 -1.351069 1.035013 1 Cs d 1 354 1.345857 -1.031020 1 Cs d 1 + 337 -1.035572 -1.339881 1 Cs d -1 352 1.031577 1.334712 1 Cs d -1 + 127 -1.080955 0.824445 1 Cs d 2 123 0.832854 1.072884 1 Cs d -2 + Vector 310 Occ=0.000000D+00 E= 3.215398D+02 - MO Center= 6.8D-21, -4.0D-21, 7.0D-20, r^2= 5.6D-16 + MO Center= 1.8D-14, -1.9D-15, 1.3D-14, r^2= 3.7D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 341 -0.000502 3.040593 1 Cs d -2 345 -3.040593 -0.000502 1 Cs d 2 - 346 0.000455 -2.755666 1 Cs d -2 350 2.755666 0.000455 1 Cs d 2 - 336 0.000314 -1.899364 1 Cs d -2 340 1.899363 0.000314 1 Cs d 2 - 351 -0.000312 1.892036 1 Cs d -2 355 -1.892035 -0.000312 1 Cs d 2 - 356 0.000182 -1.104071 1 Cs d -2 360 1.104071 0.000182 1 Cs d 2 - + 341 -0.355050 -3.019105 1 Cs d -2 345 3.015709 -0.354594 1 Cs d 2 + 346 0.321779 2.736192 1 Cs d -2 350 -2.733114 0.321366 1 Cs d 2 + 336 0.221788 1.885940 1 Cs d -2 340 -1.883819 0.221504 1 Cs d 2 + 351 -0.220933 -1.878664 1 Cs d -2 355 1.876551 -0.220649 1 Cs d 2 + 356 0.128922 1.096268 1 Cs d -2 360 -1.095035 0.128757 1 Cs d 2 + Vector 311 Occ=0.000000D+00 E= 5.237768D+02 - MO Center= -1.7D-12, 1.1D-12, 1.7D-13, r^2= 5.4D-03 + MO Center= -1.2D-13, -6.4D-14, 4.0D-13, r^2= 5.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 62 -4.214708 2.719130 1 Cs px 63 2.719130 4.214708 1 Cs py - 282 4.214700 -2.719124 1 Cs pz 59 3.710768 -2.394011 1 Cs px - 60 -2.394011 -3.710768 1 Cs py 279 -3.710760 2.394006 1 Cs pz - 65 3.465846 -2.235999 1 Cs px 66 -2.235999 -3.465846 1 Cs py - 285 -3.465839 2.235995 1 Cs pz 68 -2.441518 1.575151 1 Cs px - + 62 -4.965316 -0.709275 1 Cs px 63 -0.709275 4.965316 1 Cs py + 282 4.965306 0.709273 1 Cs pz 59 4.371627 0.624469 1 Cs px + 60 0.624469 -4.371627 1 Cs py 279 -4.371618 -0.624467 1 Cs pz + 65 4.083087 0.583252 1 Cs px 66 0.583252 -4.083087 1 Cs py + 285 -4.083079 -0.583251 1 Cs pz 68 -2.876333 -0.410872 1 Cs px + Vector 312 Occ=0.000000D+00 E= 5.237769D+02 - MO Center= -5.8D-13, -1.2D-13, -7.2D-13, r^2= 5.0D-03 + MO Center= 6.3D-14, -3.3D-14, 1.4D-12, r^2= 5.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 64 4.822939 -1.377216 1 Cs pz 280 4.822929 -1.377213 1 Cs px - 281 1.377213 4.822929 1 Cs py 61 -4.246274 1.212546 1 Cs pz - 277 -4.246265 1.212543 1 Cs px 278 -1.212543 -4.246265 1 Cs py - 67 -3.966008 1.132515 1 Cs pz 283 -3.966000 1.132512 1 Cs px - 284 -1.132512 -3.966000 1 Cs py 70 2.793857 -0.797801 1 Cs pz - + 64 -4.880597 1.156391 1 Cs pz 281 -1.156389 -4.880587 1 Cs py + 280 -4.880587 1.156389 1 Cs px 61 4.297038 -1.018125 1 Cs pz + 278 1.018123 4.297029 1 Cs py 277 4.297029 -1.018123 1 Cs px + 67 4.013421 -0.950926 1 Cs pz 284 0.950924 4.013413 1 Cs py + 283 4.013413 -0.950924 1 Cs px 70 -2.827257 0.669880 1 Cs pz + Vector 313 Occ=0.000000D+00 E= 5.449794D+02 - MO Center= -2.0D-12, 4.4D-13, 3.8D-13, r^2= 7.7D-03 + MO Center= 4.4D-13, 1.9D-13, 2.8D-13, r^2= 7.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 62 -4.642370 -3.944694 1 Cs px 63 3.944688 -4.642363 1 Cs py - 59 4.176245 3.548620 1 Cs px 60 -3.548615 4.176239 1 Cs py - 65 3.777316 3.209644 1 Cs px 66 -3.209639 3.777310 1 Cs py - 68 -2.651016 -2.252609 1 Cs px 69 2.252606 -2.651012 1 Cs py - 56 -2.009988 -1.707918 1 Cs px 57 1.707916 -2.009985 1 Cs py - + 63 -2.149977 -5.699987 1 Cs py 62 -5.699962 2.149995 1 Cs px + 60 1.934105 5.127670 1 Cs py 59 5.127648 -1.934121 1 Cs px + 66 1.749353 4.637858 1 Cs py 65 4.637838 -1.749367 1 Cs px + 69 -1.227740 -3.254966 1 Cs py 68 -3.254952 1.227750 1 Cs px + 57 -0.930867 -2.467901 1 Cs py 56 -2.467890 0.930875 1 Cs px + Vector 314 Occ=0.000000D+00 E= 5.449795D+02 - MO Center= -4.7D-13, -2.5D-13, 1.8D-12, r^2= 9.5D-03 + MO Center= -1.0D-13, 5.5D-14, -1.6D-13, r^2= 3.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 64 6.755055 -1.962658 1 Cs pz 61 -6.076803 1.765594 1 Cs pz - 67 -5.496326 1.596939 1 Cs pz 70 3.857460 -1.120772 1 Cs pz - 280 -3.377545 0.981334 1 Cs px 281 -0.981329 -3.377526 1 Cs py - 277 3.038417 -0.882801 1 Cs px 278 0.882797 3.038400 1 Cs py - 58 2.924709 -0.849764 1 Cs pz 283 2.748177 -0.798473 1 Cs px - + 64 4.158776 -5.673392 1 Cs pz 61 -3.741207 5.103746 1 Cs pz + 67 -3.383835 4.616219 1 Cs pz 70 2.374861 -3.239779 1 Cs pz + 280 -2.079401 2.836708 1 Cs px 281 -2.836697 -2.079384 1 Cs py + 277 1.870615 -2.551883 1 Cs px 278 2.551874 1.870600 1 Cs py + 58 1.800609 -2.456386 1 Cs pz 283 1.691928 -2.308119 1 Cs px + Vector 315 Occ=0.000000D+00 E= 5.449795D+02 - MO Center= -4.0D-13, 2.5D-13, -7.8D-14, r^2= 2.6D-03 + MO Center= -9.4D-15, -2.5D-13, 1.4D-13, r^2= 2.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 282 -4.822508 5.121169 1 Cs pz 279 4.338296 -4.606969 1 Cs pz - 285 3.923887 -4.166896 1 Cs pz 288 -2.753883 2.924433 1 Cs pz - 63 2.560584 2.411253 1 Cs py 62 -2.411243 2.560573 1 Cs px - 60 -2.303485 -2.169148 1 Cs py 59 2.169138 -2.303474 1 Cs px - 276 -2.087982 2.217292 1 Cs pz 66 -2.083448 -1.961943 1 Cs py - + 282 0.120345 7.033382 1 Cs pz 279 -0.108261 -6.327184 1 Cs pz + 285 -0.097920 -5.722790 1 Cs pz 288 0.068723 4.016399 1 Cs pz + 62 0.060195 3.516697 1 Cs px 63 3.516669 -0.060150 1 Cs py + 59 -0.054151 -3.163597 1 Cs px 60 -3.163572 0.054110 1 Cs py + 276 0.052105 3.045215 1 Cs pz 65 -0.048978 -2.861400 1 Cs px + Vector 316 Occ=0.000000D+00 E= 5.449795D+02 - MO Center= -1.7D-19, -4.5D-19, -7.5D-18, r^2= 2.7D-14 + MO Center= 2.2D-19, 5.5D-18, -4.1D-18, r^2= 1.4D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 281 -0.593293 6.063021 1 Cs py 280 -6.063010 -0.593293 1 Cs px - 278 0.533723 -5.454254 1 Cs py 277 5.454243 0.533722 1 Cs px - 284 0.482740 -4.933245 1 Cs py 283 4.933236 0.482739 1 Cs px - 287 -0.338799 3.462276 1 Cs py 286 -3.462270 -0.338799 1 Cs px - 275 -0.256876 2.625082 1 Cs py 274 -2.625077 -0.256875 1 Cs px - + 281 -5.892462 1.546322 1 Cs py 280 -1.546315 -5.892453 1 Cs px + 278 5.300820 -1.391061 1 Cs py 277 1.391055 5.300811 1 Cs px + 284 4.794468 -1.258182 1 Cs py 283 1.258176 4.794460 1 Cs px + 287 -3.364879 0.883024 1 Cs py 286 -0.883020 -3.364873 1 Cs px + 275 -2.551236 0.669505 1 Cs py 274 -0.669502 -2.551232 1 Cs px + Vector 317 Occ=0.000000D+00 E= 7.839560D+02 - MO Center= 2.0D-14, -2.8D-15, -3.5D-16, r^2= 3.5D-03 + MO Center= 2.5D-15, -1.3D-14, 2.2D-15, r^2= 3.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 122 -0.166872 2.402827 1 Cs d 2 118 2.402827 0.166872 1 Cs d -2 - 123 -2.101715 -0.145961 1 Cs d -2 127 0.145961 -2.101715 1 Cs d 2 - 117 0.115075 -1.656992 1 Cs d 2 113 -1.656992 -0.115075 1 Cs d -2 - 128 1.482351 0.102947 1 Cs d -2 132 -0.102947 1.482351 1 Cs d 2 - 337 -1.201408 -0.083436 1 Cs d -1 339 -0.083436 1.201408 1 Cs d 1 - + 122 -0.640673 2.247791 1 Cs d 2 118 2.247791 0.640673 1 Cs d -2 + 127 0.560387 -1.966108 1 Cs d 2 123 -1.966108 -0.560387 1 Cs d -2 + 117 0.441809 -1.550079 1 Cs d 2 113 -1.550079 -0.441809 1 Cs d -2 + 132 -0.395244 1.386707 1 Cs d 2 128 1.386707 0.395244 1 Cs d -2 + 337 -1.122830 -0.391625 1 Cs d -1 339 -0.249044 1.124952 1 Cs d 1 + Vector 318 Occ=0.000000D+00 E= 7.839560D+02 - MO Center= -9.0D-16, -6.3D-16, -2.4D-14, r^2= 2.6D-03 + MO Center= -1.2D-14, -5.3D-15, -3.1D-14, r^2= 2.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 338 -2.408606 0.000319 1 Cs d 0 343 2.106770 -0.000279 1 Cs d 0 - 121 -2.085923 0.000276 1 Cs d 1 119 -0.000276 -2.085923 1 Cs d -1 - 126 1.824525 -0.000241 1 Cs d 1 124 0.000241 1.824524 1 Cs d -1 - 333 1.660977 -0.000220 1 Cs d 0 348 -1.485917 0.000197 1 Cs d 0 - 116 1.438455 -0.000190 1 Cs d 1 114 0.000190 1.438455 1 Cs d -1 - + 338 -2.338313 -0.027011 1 Cs d 0 343 2.045287 0.023626 1 Cs d 0 + 121 -2.025516 -0.023316 1 Cs d 1 119 0.023470 -2.024580 1 Cs d -1 + 126 1.771687 0.020394 1 Cs d 1 124 -0.020529 1.770868 1 Cs d -1 + 333 1.612504 0.018627 1 Cs d 0 348 -1.442552 -0.016664 1 Cs d 0 + 116 1.396798 0.016078 1 Cs d 1 114 -0.016185 1.396153 1 Cs d -1 + Vector 319 Occ=0.000000D+00 E= 7.839560D+02 - MO Center= 7.9D-16, 1.4D-15, -4.3D-15, r^2= 1.9D-04 + MO Center= -1.3D-15, -3.6D-14, 8.9D-14, r^2= 3.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 120 -0.563031 -2.341888 1 Cs d 0 125 0.492475 2.048413 1 Cs d 0 - 339 0.487597 2.028125 1 Cs d 1 337 2.028125 -0.487597 1 Cs d -1 - 344 -0.426494 -1.773970 1 Cs d 1 342 -1.773970 0.426494 1 Cs d -1 - 115 0.388267 1.614969 1 Cs d 0 130 -0.347345 -1.444757 1 Cs d 0 - 334 -0.336248 -1.398598 1 Cs d 1 332 -1.398598 0.336248 1 Cs d -1 - + 120 -2.406872 -0.036106 1 Cs d 0 125 2.105254 0.031581 1 Cs d 0 + 339 2.094767 -0.005086 1 Cs d 1 337 0.067623 -2.074039 1 Cs d -1 + 344 -1.832260 0.004449 1 Cs d 1 342 -0.059149 1.814130 1 Cs d -1 + 115 1.659782 0.024898 1 Cs d 0 130 -1.484847 -0.022274 1 Cs d 0 + 334 -1.444554 0.003507 1 Cs d 1 332 -0.046633 1.430260 1 Cs d -1 + Vector 320 Occ=0.000000D+00 E= 7.839560D+02 - MO Center= 3.4D-16, -2.8D-16, -1.4D-14, r^2= 8.6D-04 + MO Center= 1.3D-14, 2.0D-15, -3.3D-15, r^2= 8.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 336 0.004906 2.408605 1 Cs d -2 340 2.408605 -0.004906 1 Cs d 2 - 341 -0.004292 -2.106770 1 Cs d -2 345 -2.106770 0.004292 1 Cs d 2 - 331 -0.003383 -1.660977 1 Cs d -2 335 -1.660977 0.003383 1 Cs d 2 - 346 0.003027 1.485916 1 Cs d -2 350 1.485916 -0.003027 1 Cs d 2 - 119 0.002453 1.204308 1 Cs d -1 121 -1.204307 0.002453 1 Cs d 1 - + 340 -2.376640 0.391040 1 Cs d 2 336 -0.391040 -2.376640 1 Cs d -2 + 345 2.078810 -0.342037 1 Cs d 2 341 0.342037 2.078810 1 Cs d -2 + 335 1.638934 -0.269662 1 Cs d 2 331 0.269662 1.638934 1 Cs d -2 + 350 -1.466196 0.241240 1 Cs d 2 346 -0.241240 -1.466196 1 Cs d -2 + 119 -0.195491 -1.190869 1 Cs d -1 121 1.185781 -0.195551 1 Cs d 1 + Vector 321 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= -3.9D-14, -5.1D-14, -3.7D-16, r^2= 4.3D-03 + MO Center= 1.9D-14, 5.0D-14, -6.8D-16, r^2= 4.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 122 -0.263842 2.680126 1 Cs d 2 118 -2.680126 -0.263842 1 Cs d -2 - 127 0.229661 -2.332916 1 Cs d 2 123 2.332916 0.229661 1 Cs d -2 - 117 0.184009 -1.869182 1 Cs d 2 113 1.869182 0.184009 1 Cs d -2 - 132 -0.161710 1.642663 1 Cs d 2 128 -1.642663 -0.161710 1 Cs d -2 - 137 0.102655 -1.042774 1 Cs d 2 133 1.042774 0.102655 1 Cs d -2 - + 118 1.633348 -2.143871 1 Cs d -2 122 -2.126927 -1.648045 1 Cs d 2 + 123 -1.421749 1.866133 1 Cs d -2 127 1.851384 1.434541 1 Cs d 2 + 113 -1.139135 1.495186 1 Cs d -2 117 1.483368 1.149385 1 Cs d 2 + 128 1.001088 -1.313990 1 Cs d -2 132 -1.303604 -1.010095 1 Cs d 2 + 133 -0.635498 0.834130 1 Cs d -2 137 0.827537 0.641216 1 Cs d 2 + Vector 322 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= -3.3D-14, -1.1D-15, -1.6D-14, r^2= 3.4D-03 + MO Center= -9.2D-15, -1.1D-15, -3.0D-14, r^2= 3.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 121 2.408759 -0.004812 1 Cs d 1 119 -0.004812 -2.408758 1 Cs d -1 - 126 -2.096704 0.004189 1 Cs d 1 124 0.004189 2.096704 1 Cs d -1 - 116 -1.679924 0.003356 1 Cs d 1 114 0.003356 1.679924 1 Cs d -1 - 131 1.476340 -0.002949 1 Cs d 1 129 -0.002950 -1.476340 1 Cs d -1 - 340 1.204384 -0.002406 1 Cs d 2 336 0.002406 1.204384 1 Cs d -2 - + 119 0.478923 2.370950 1 Cs d -1 121 -2.349184 0.482437 1 Cs d 1 + 124 -0.416878 -2.063794 1 Cs d -1 126 2.044848 -0.419937 1 Cs d 1 + 114 -0.334012 -1.653556 1 Cs d -1 116 1.638376 -0.336463 1 Cs d 1 + 129 0.293534 1.453168 1 Cs d -1 131 -1.439827 0.295688 1 Cs d 1 + 340 -1.185597 0.239788 1 Cs d 2 336 -0.240894 -1.174480 1 Cs d -2 + Vector 323 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= 3.6D-15, -1.9D-15, -5.8D-16, r^2= 2.6D-04 + MO Center= -5.2D-14, 1.3D-13, -2.8D-13, r^2= 5.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 120 -0.662611 -2.874742 1 Cs d 0 125 0.576770 2.502320 1 Cs d 0 - 115 0.462120 2.004912 1 Cs d 0 130 -0.406118 -1.761944 1 Cs d 0 - 339 -0.382560 -1.659740 1 Cs d 1 337 -1.659740 0.382560 1 Cs d -1 - 344 0.332999 1.444721 1 Cs d 1 342 1.444721 -0.333000 1 Cs d -1 - 334 0.266806 1.157542 1 Cs d 1 332 1.157541 -0.266807 1 Cs d -1 - + 120 -2.928101 -0.097551 1 Cs d 0 125 2.548766 0.084913 1 Cs d 0 + 115 2.042126 0.068034 1 Cs d 0 339 -1.901007 0.126218 1 Cs d 1 + 130 -1.794648 -0.059789 1 Cs d 0 344 1.654732 -0.109866 1 Cs d 1 + 337 -0.238860 1.480087 1 Cs d -1 334 1.325807 -0.088027 1 Cs d 1 + 342 0.207916 -1.288342 1 Cs d -1 349 -1.165137 0.077359 1 Cs d 1 + Vector 324 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= 5.5D-15, -4.1D-16, -6.0D-15, r^2= 1.7D-03 + MO Center= 2.5D-14, 2.6D-15, 1.9D-14, r^2= 1.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 338 2.950128 -0.000464 1 Cs d 0 343 -2.567939 0.000404 1 Cs d 0 - 333 -2.057488 0.000324 1 Cs d 0 348 1.808148 -0.000285 1 Cs d 0 - 119 -0.000268 -1.703250 1 Cs d -1 121 -1.703249 0.000268 1 Cs d 1 - 124 0.000233 1.482595 1 Cs d -1 126 1.482593 -0.000233 1 Cs d 1 - 114 0.000187 1.187886 1 Cs d -1 116 1.187886 -0.000187 1 Cs d 1 - + 338 -2.911967 -0.469626 1 Cs d 0 343 2.534723 0.408786 1 Cs d 0 + 333 2.030874 0.327528 1 Cs d 0 348 -1.784760 -0.287836 1 Cs d 0 + 121 1.696004 0.268124 1 Cs d 1 119 -0.274151 1.666432 1 Cs d -1 + 126 -1.476287 -0.233389 1 Cs d 1 124 0.238635 -1.450546 1 Cs d -1 + 116 -1.182833 -0.186996 1 Cs d 1 114 0.191199 -1.162209 1 Cs d -1 + Vector 325 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= 6.0D-15, 8.9D-15, -2.4D-17, r^2= 8.6D-04 + MO Center= -1.5D-14, -3.5D-14, -2.1D-14, r^2= 9.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 337 -2.398514 -0.222015 1 Cs d -1 339 -0.222015 2.398514 1 Cs d 1 - 342 2.087787 0.193253 1 Cs d -1 344 0.193253 -2.087787 1 Cs d 1 - 332 1.672780 0.154838 1 Cs d -1 334 0.154838 -1.672779 1 Cs d 1 - 347 -1.470061 -0.136074 1 Cs d -1 349 -0.136074 1.470061 1 Cs d 1 - 118 -1.199252 -0.111007 1 Cs d -2 122 0.111007 -1.199252 1 Cs d 2 - + 337 -1.513331 -1.951303 1 Cs d -1 339 -1.553635 1.526581 1 Cs d 1 + 342 1.317279 1.698512 1 Cs d -1 344 1.352362 -1.328813 1 Cs d 1 + 332 1.055432 1.360884 1 Cs d -1 334 1.083542 -1.064674 1 Cs d 1 + 347 -0.927528 -1.195963 1 Cs d -1 349 -0.952231 0.935650 1 Cs d 1 + 122 0.897330 -0.743763 1 Cs d 2 118 -0.776187 -0.855131 1 Cs d -2 + Vector 326 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= 1.3D-21, -2.9D-22, 3.0D-21, r^2= 5.5D-16 + MO Center= -2.5D-14, -3.0D-14, 9.2D-16, r^2= 5.1D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 336 0.003651 -2.693079 1 Cs d -2 340 2.693079 0.003651 1 Cs d 2 - 341 -0.003178 2.344191 1 Cs d -2 345 -2.344191 -0.003178 1 Cs d 2 - 331 -0.002546 1.878216 1 Cs d -2 335 -1.878216 -0.002546 1 Cs d 2 - 346 0.002237 -1.650602 1 Cs d -2 350 1.650602 0.002237 1 Cs d 2 - 351 -0.001420 1.047814 1 Cs d -2 355 -1.047814 -0.001420 1 Cs d 2 - + 340 -2.600846 -0.257981 1 Cs d 2 336 -0.258317 2.599192 1 Cs d -2 + 345 2.263907 0.224560 1 Cs d 2 341 0.224852 -2.262467 1 Cs d -2 + 335 1.813891 0.179922 1 Cs d 2 331 0.180156 -1.812737 1 Cs d -2 + 350 -1.594072 -0.158118 1 Cs d 2 346 -0.158324 1.593058 1 Cs d -2 + 355 1.011928 0.100374 1 Cs d 2 351 0.100505 -1.011285 1 Cs d -2 + Vector 327 Occ=0.000000D+00 E= 8.082075D+02 - MO Center= 7.5D-12, 8.6D-12, -1.9D-12, r^2= 1.3D-02 + MO Center= 6.3D-13, -1.0D-12, -1.6D-12, r^2= 1.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 14.508944 2.562967 1 Cs s 19 -13.945036 -2.463354 1 Cs s - 20 10.876560 1.921316 1 Cs s 17 -10.354506 -1.829096 1 Cs s - 21 -7.476780 -1.320754 1 Cs s 22 4.591803 0.811130 1 Cs s - 16 3.847268 0.679610 1 Cs s 23 -2.544511 -0.449481 1 Cs s - 24 1.258830 0.222369 1 Cs s 15 -0.689588 -0.121814 1 Cs s - + 18 -14.733576 0.000000 1 Cs s 19 14.160937 -0.000000 1 Cs s + 20 -11.044954 -0.000000 1 Cs s 17 10.514817 -0.000000 1 Cs s + 21 7.592538 0.000000 1 Cs s 22 -4.662895 -0.000000 1 Cs s + 16 -3.906833 0.000000 1 Cs s 23 2.583906 0.000000 1 Cs s + 24 -1.278319 -0.000000 1 Cs s 15 0.700265 -0.000000 1 Cs s + Vector 328 Occ=0.000000D+00 E= 8.082077D+02 - MO Center= 6.4D-22, 1.9D-22, 1.7D-22, r^2= 4.5D-21 + MO Center= 3.0D-21, -8.3D-21, -8.1D-21, r^2= 6.1D-19 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 236 -14.561930 -2.242412 1 Cs s 237 13.995961 2.155257 1 Cs s - 238 -10.916279 -1.681013 1 Cs s 235 10.392321 1.600328 1 Cs s - 239 7.504084 1.155564 1 Cs s 240 -4.608572 -0.709680 1 Cs s - 234 -3.861319 -0.594610 1 Cs s 241 2.553804 0.393264 1 Cs s - 242 -1.263427 -0.194557 1 Cs s 233 0.692107 0.106579 1 Cs s - + 236 2.731934 -14.478078 1 Cs s 237 -2.625753 13.915368 1 Cs s + 238 2.047981 -10.853420 1 Cs s 235 -1.949682 10.332479 1 Cs s + 239 -1.407826 7.460874 1 Cs s 240 0.864605 -4.582034 1 Cs s + 234 0.724414 -3.839084 1 Cs s 241 -0.479114 2.539098 1 Cs s + 242 0.237029 -1.256152 1 Cs s 233 -0.129845 0.688122 1 Cs s + Vector 329 Occ=0.000000D+00 E= 1.315513D+03 - MO Center= 2.4D-13, 9.0D-14, 3.7D-14, r^2= 2.1D-03 + MO Center= 1.1D-12, 3.2D-12, -4.1D-12, r^2= 2.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -4.155595 -0.440705 1 Cs px 60 -0.440705 4.155595 1 Cs py - 279 4.155591 0.440704 1 Cs pz 56 3.808123 0.403855 1 Cs px - 57 0.403855 -3.808123 1 Cs py 276 -3.808119 -0.403854 1 Cs pz - 62 3.373053 0.357715 1 Cs px 63 0.357715 -3.373053 1 Cs py - 282 -3.373050 -0.357715 1 Cs pz 65 -2.407076 -0.255273 1 Cs px - + 59 -3.867354 -1.583277 1 Cs px 60 -1.583277 3.867354 1 Cs py + 279 3.867350 1.583276 1 Cs pz 56 3.543983 1.450891 1 Cs px + 57 1.450891 -3.543983 1 Cs py 276 -3.543980 -1.450890 1 Cs pz + 62 3.139091 1.285130 1 Cs px 63 1.285130 -3.139091 1 Cs py + 282 -3.139087 -1.285128 1 Cs pz 65 -2.240116 -0.917093 1 Cs px + Vector 330 Occ=0.000000D+00 E= 1.315513D+03 - MO Center= -1.0D-13, 1.3D-14, -1.4D-13, r^2= 1.8D-03 + MO Center= 4.3D-12, -1.2D-12, 1.6D-12, r^2= 2.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 61 3.919620 1.449063 1 Cs pz 277 3.919616 1.449061 1 Cs px - 278 -1.449061 3.919616 1 Cs py 58 -3.591879 -1.327899 1 Cs pz - 274 -3.591876 -1.327897 1 Cs px 275 1.327897 -3.591876 1 Cs py - 64 -3.181515 -1.176189 1 Cs pz 280 -3.181511 -1.176188 1 Cs px - 281 1.176188 -3.181511 1 Cs py 67 2.270390 0.839351 1 Cs pz - + 61 4.148929 -0.499591 1 Cs pz 277 4.148925 -0.499590 1 Cs px + 278 0.499590 4.148925 1 Cs py 58 -3.802015 0.457817 1 Cs pz + 274 -3.802011 0.457817 1 Cs px 275 -0.457817 -3.802011 1 Cs py + 64 -3.367643 0.405513 1 Cs pz 280 -3.367639 0.405512 1 Cs px + 281 -0.405512 -3.367639 1 Cs py 67 2.403215 -0.289382 1 Cs pz + Vector 331 Occ=0.000000D+00 E= 1.372494D+03 - MO Center= -1.4D-13, -4.4D-14, 3.8D-14, r^2= 3.0D-03 + MO Center= -9.8D-12, -6.6D-12, -1.1D-13, r^2= 3.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -3.848664 -3.277280 1 Cs px 60 3.277273 -3.848658 1 Cs py - 56 3.596265 3.062353 1 Cs px 57 -3.062346 3.596259 1 Cs py - 62 3.098479 2.638470 1 Cs px 63 -2.638464 3.098474 1 Cs py - 65 -2.205593 -1.878144 1 Cs px 66 1.878140 -2.205590 1 Cs py - 53 -1.928876 -1.642509 1 Cs px 54 1.642506 -1.928873 1 Cs py - + 59 0.981814 -4.959446 1 Cs px 60 4.958067 0.981219 1 Cs py + 56 -0.917426 4.634200 1 Cs px 57 -4.632912 -0.916870 1 Cs py + 62 -0.790438 3.992746 1 Cs px 63 -3.991636 -0.789959 1 Cs py + 65 0.562658 -2.842160 1 Cs px 66 2.841370 0.562317 1 Cs py + 53 0.492066 -2.485578 1 Cs px 54 2.484887 0.491768 1 Cs py + Vector 332 Occ=0.000000D+00 E= 1.372494D+03 - MO Center= 8.7D-15, 1.2D-14, 1.5D-14, r^2= 1.1D-03 + MO Center= 8.6D-12, -2.3D-12, 2.6D-12, r^2= 2.8D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 61 -3.094009 4.949484 1 Cs pz 58 2.891101 -4.624892 1 Cs pz - 64 2.490922 -3.984727 1 Cs pz 67 -1.773115 2.836451 1 Cs pz - 55 -1.550657 2.480586 1 Cs pz 277 1.547012 -2.474751 1 Cs px - 278 2.474738 1.547001 1 Cs py 274 -1.445557 2.312455 1 Cs px - 275 -2.312443 -1.445547 1 Cs py 280 -1.245467 1.992371 1 Cs px - + 61 4.887389 -3.191171 1 Cs pz 58 -4.566870 2.981891 1 Cs pz + 64 -3.934735 2.569145 1 Cs pz 67 2.800866 -1.828797 1 Cs pz + 55 2.449465 -1.599353 1 Cs pz 278 -1.598895 -2.444192 1 Cs py + 277 -2.443203 1.592279 1 Cs px 275 1.494038 2.283899 1 Cs py + 274 2.282975 -1.487856 1 Cs px 281 1.287237 1.967768 1 Cs py + Vector 333 Occ=0.000000D+00 E= 1.372494D+03 - MO Center= 1.9D-13, 2.1D-14, -3.7D-14, r^2= 1.0D-03 + MO Center= 2.4D-12, 5.9D-14, 3.0D-12, r^2= 1.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 279 -5.830029 0.284769 1 Cs pz 276 5.447690 -0.266093 1 Cs pz - 282 4.693635 -0.229261 1 Cs pz 285 -3.341074 0.163195 1 Cs pz - 273 -2.921897 0.142721 1 Cs pz 60 0.142386 2.915019 1 Cs py - 59 -2.915004 0.142383 1 Cs px 57 -0.133048 -2.723849 1 Cs py - 56 2.723835 -0.133045 1 Cs px 63 -0.114632 -2.346821 1 Cs py - + 279 2.303117 -5.363386 1 Cs pz 276 -2.152077 5.011650 1 Cs pz + 282 -1.854192 4.317950 1 Cs pz 285 1.319871 -3.073650 1 Cs pz + 273 1.154278 -2.688025 1 Cs pz 60 -2.682965 -1.151807 1 Cs py + 59 1.151308 -2.680415 1 Cs px 57 2.507014 1.076271 1 Cs py + 56 -1.075804 2.504631 1 Cs px 63 2.159999 0.927296 1 Cs py + Vector 334 Occ=0.000000D+00 E= 1.372494D+03 - MO Center= -1.5D-20, 2.3D-20, -1.2D-20, r^2= 1.5D-15 + MO Center= 5.9D-16, -3.0D-15, -5.4D-15, r^2= 3.6D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 278 4.403915 2.481595 1 Cs py 277 -2.481592 4.403906 1 Cs px - 275 -4.115102 -2.318850 1 Cs py 274 2.318847 -4.115093 1 Cs px - 281 -3.545500 -1.997881 1 Cs py 280 1.997878 -3.545493 1 Cs px - 284 2.523796 1.422153 1 Cs py 283 -1.422151 2.523791 1 Cs px - 272 2.207157 1.243727 1 Cs py 271 -1.243726 2.207152 1 Cs px - + 277 -0.794944 4.993366 1 Cs px 278 4.991285 0.791692 1 Cs py + 274 0.742811 -4.665896 1 Cs px 275 -4.663951 -0.739772 1 Cs py + 280 0.639993 -4.020055 1 Cs px 281 -4.018379 -0.637375 1 Cs py + 283 -0.455567 2.861599 1 Cs px 284 2.860406 0.453703 1 Cs py + 271 -0.398411 2.502578 1 Cs px 272 2.501535 0.396781 1 Cs py + Vector 335 Occ=0.000000D+00 E= 1.916757D+03 - MO Center= -1.2D-14, 5.1D-15, -4.6D-17, r^2= 1.4D-03 + MO Center= -1.0D-13, -6.1D-13, 5.4D-14, r^2= 1.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 113 1.283797 -1.598091 1 Cs d -2 117 1.598091 1.283797 1 Cs d 2 - 118 -1.072021 1.334468 1 Cs d -2 122 -1.334468 -1.072021 1 Cs d 2 - 108 -0.980857 1.220987 1 Cs d -2 112 -1.220987 -0.980857 1 Cs d 2 - 123 0.766439 -0.954075 1 Cs d -2 127 0.954075 0.766439 1 Cs d 2 - 334 0.799057 0.641900 1 Cs d 1 332 -0.641898 0.799035 1 Cs d -1 - + 117 1.886969 -0.490351 1 Cs d 2 113 -0.490351 -1.886969 1 Cs d -2 + 122 -1.575692 0.409462 1 Cs d 2 118 0.409462 1.575692 1 Cs d -2 + 112 -1.441697 0.374642 1 Cs d 2 108 0.374642 1.441697 1 Cs d -2 + 127 1.126538 -0.292744 1 Cs d 2 123 -0.292744 -1.126538 1 Cs d -2 + 332 0.243290 1.027616 1 Cs d -1 334 0.859353 -0.247061 1 Cs d 1 + Vector 336 Occ=0.000000D+00 E= 1.916757D+03 - MO Center= -1.5D-14, -7.9D-17, -4.6D-15, r^2= 1.0D-03 + MO Center= -3.8D-15, 5.9D-16, -1.4D-14, r^2= 8.1D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 333 2.049886 -0.000420 1 Cs d 0 114 0.000362 1.775256 1 Cs d -1 - 116 1.775250 -0.000366 1 Cs d 1 338 -1.711734 0.000351 1 Cs d 0 - 328 -1.566170 0.000321 1 Cs d 0 119 -0.000303 -1.482408 1 Cs d -1 - 121 -1.482403 0.000306 1 Cs d 1 109 -0.000277 -1.356346 1 Cs d -1 - 111 -1.356341 0.000280 1 Cs d 1 343 1.223801 -0.000251 1 Cs d 0 - + 333 1.357190 -1.402968 1 Cs d 0 114 1.243136 1.452349 1 Cs d -1 + 338 -1.133306 1.171532 1 Cs d 0 119 -1.038067 -1.212768 1 Cs d -1 + 328 -1.036931 1.071907 1 Cs d 0 116 0.898372 -1.186875 1 Cs d 1 + 109 -0.949791 -1.109636 1 Cs d -1 121 -0.750175 0.991087 1 Cs d 1 + 343 0.810255 -0.837585 1 Cs d 0 124 0.742164 0.867066 1 Cs d -1 + Vector 337 Occ=0.000000D+00 E= 1.916757D+03 - MO Center= -5.3D-15, -3.7D-15, -3.9D-15, r^2= 9.0D-04 + MO Center= 1.5D-13, -3.8D-13, 1.3D-12, r^2= 1.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 115 1.647278 -1.220044 1 Cs d 0 332 1.056589 1.426591 1 Cs d -1 - 334 -1.426578 1.056589 1 Cs d 1 120 -1.375541 1.018784 1 Cs d 0 - 110 -1.258567 0.932148 1 Cs d 0 337 -0.882293 -1.191259 1 Cs d -1 - 339 1.191248 -0.882293 1 Cs d 1 327 -0.807264 -1.089956 1 Cs d -1 - 329 1.089946 -0.807263 1 Cs d 1 125 0.983440 -0.728377 1 Cs d 0 - + 115 -2.045768 -0.042322 1 Cs d 0 334 1.822181 0.023537 1 Cs d 1 + 332 0.049767 -1.721193 1 Cs d -1 120 1.708295 0.035340 1 Cs d 0 + 110 1.563024 0.032335 1 Cs d 0 339 -1.521591 -0.019654 1 Cs d 1 + 337 -0.041558 1.437263 1 Cs d -1 329 -1.392197 -0.017983 1 Cs d 1 + 327 -0.038024 1.315040 1 Cs d -1 125 -1.221342 -0.025267 1 Cs d 0 + Vector 338 Occ=0.000000D+00 E= 1.916757D+03 - MO Center= -2.6D-15, 2.4D-17, 8.7D-16, r^2= 3.5D-04 + MO Center= -7.4D-12, 3.9D-12, 1.8D-12, r^2= 6.2D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 331 -0.046583 2.049357 1 Cs d -2 335 2.049357 0.046583 1 Cs d 2 - 336 0.038898 -1.711292 1 Cs d -2 340 -1.711292 -0.038898 1 Cs d 2 - 326 0.035590 -1.565766 1 Cs d -2 330 -1.565766 -0.035590 1 Cs d 2 - 341 -0.027810 1.223485 1 Cs d -2 345 1.223485 0.027810 1 Cs d 2 - 116 -1.024684 -0.023288 1 Cs d 1 114 -0.023294 1.024673 1 Cs d -1 - + 331 -0.193369 -1.905915 1 Cs d -2 335 -1.905915 0.193369 1 Cs d 2 + 336 0.161471 1.591513 1 Cs d -2 340 1.591513 -0.161471 1 Cs d 2 + 326 0.147739 1.456172 1 Cs d -2 330 1.456172 -0.147739 1 Cs d 2 + 116 1.234157 -0.387429 1 Cs d 1 341 -0.115443 -1.137849 1 Cs d -2 + 345 -1.137849 0.115443 1 Cs d 2 121 -1.030569 0.323518 1 Cs d 1 + Vector 339 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= -2.8D-21, -8.4D-22, -5.5D-21, r^2= 4.9D-14 + MO Center= -1.1D-13, -1.6D-13, 1.6D-13, r^2= 3.9D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 331 0.056700 2.287152 1 Cs d -2 335 -2.287149 0.056700 1 Cs d 2 - 336 -0.047108 -1.900217 1 Cs d -2 340 1.900215 -0.047107 1 Cs d 2 - 326 -0.043867 -1.769502 1 Cs d -2 330 1.769500 -0.043867 1 Cs d 2 - 341 0.033632 1.356633 1 Cs d -2 345 -1.356632 0.033632 1 Cs d 2 - 346 -0.022501 -0.907647 1 Cs d -2 350 0.907645 -0.022501 1 Cs d 2 - + 335 1.943723 0.123090 1 Cs d 2 331 -0.116130 -1.723916 1 Cs d -2 + 340 -1.614889 -0.102266 1 Cs d 2 330 -1.503802 -0.095231 1 Cs d 2 + 336 0.096484 1.432268 1 Cs d -2 326 0.089847 1.333743 1 Cs d -2 + 345 1.152927 0.073011 1 Cs d 2 333 -1.014250 -0.515938 1 Cs d 0 + 341 -0.068883 -1.022548 1 Cs d -2 116 0.805385 0.537097 1 Cs d 1 + Vector 340 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= 6.5D-16, 3.8D-15, -3.5D-18, r^2= 3.4D-04 + MO Center= 1.2D-12, 1.5D-12, -5.5D-13, r^2= 5.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 334 -1.567586 -1.315338 1 Cs d 1 332 1.315341 -1.567569 1 Cs d -1 - 339 1.302386 1.092812 1 Cs d 1 337 -1.092815 1.302371 1 Cs d -1 - 329 1.212795 1.017638 1 Cs d 1 327 -1.017641 1.212782 1 Cs d -1 - 344 -0.929820 -0.780198 1 Cs d 1 342 0.780200 -0.929810 1 Cs d -1 - 113 0.657672 -0.783794 1 Cs d -2 117 0.783783 0.657667 1 Cs d 2 - + 332 0.573041 1.983306 1 Cs d -1 337 -0.476095 -1.647775 1 Cs d -1 + 334 1.569572 -0.621077 1 Cs d 1 327 -0.443345 -1.534425 1 Cs d -1 + 339 -1.304036 0.516004 1 Cs d 1 329 -1.214332 0.480509 1 Cs d 1 + 113 0.841888 0.961146 1 Cs d -2 342 0.339901 1.176406 1 Cs d -1 + 118 -0.699460 -0.798542 1 Cs d -2 344 0.930998 -0.368394 1 Cs d 1 + Vector 341 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= 1.3D-15, -5.3D-17, -2.5D-15, r^2= 6.9D-04 + MO Center= -2.4D-12, 5.6D-13, -1.5D-12, r^2= 1.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 333 -2.506217 0.000379 1 Cs d 0 338 2.082222 -0.000315 1 Cs d 0 - 328 1.938987 -0.000293 1 Cs d 0 343 -1.486573 0.000225 1 Cs d 0 - 114 0.000216 1.446971 1 Cs d -1 116 1.446960 -0.000221 1 Cs d 1 - 119 -0.000180 -1.202176 1 Cs d -1 121 -1.202167 0.000184 1 Cs d 1 - 109 -0.000167 -1.119479 1 Cs d -1 111 -1.119470 0.000171 1 Cs d 1 - + 116 -1.567779 -1.325898 1 Cs d 1 121 1.302547 1.101586 1 Cs d 1 + 331 0.496853 -1.514305 1 Cs d -2 111 1.212945 1.025808 1 Cs d 1 + 336 -0.412796 1.258119 1 Cs d -2 333 1.143599 0.582516 1 Cs d 0 + 326 -0.384400 1.171573 1 Cs d -2 126 -0.929935 -0.786462 1 Cs d 1 + 338 -0.950128 -0.483967 1 Cs d 0 328 -0.884769 -0.450675 1 Cs d 0 + Vector 342 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= -5.0D-15, 4.6D-15, -4.7D-15, r^2= 1.2D-03 + MO Center= -1.5D-14, 2.0D-13, 2.0D-13, r^2= 7.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 115 1.931617 -1.596866 1 Cs d 0 120 -1.604831 1.326713 1 Cs d 0 - 110 -1.494435 1.235449 1 Cs d 0 125 1.145746 -0.947188 1 Cs d 0 - 332 -0.921949 -1.115232 1 Cs d -1 334 1.115207 -0.921954 1 Cs d 1 - 337 0.765976 0.926560 1 Cs d -1 339 -0.926539 0.765980 1 Cs d 1 - 327 0.713285 0.862822 1 Cs d -1 329 -0.862803 0.713288 1 Cs d 1 - + 114 1.472697 -1.823151 1 Cs d -1 119 -1.223550 1.514715 1 Cs d -1 + 109 -1.139382 1.410518 1 Cs d -1 333 1.535612 0.781824 1 Cs d 0 + 338 -1.275821 -0.649557 1 Cs d 0 124 0.873536 -1.081409 1 Cs d -1 + 328 -1.188058 -0.604874 1 Cs d 0 335 0.894861 0.511486 1 Cs d 2 + 343 0.910854 0.463742 1 Cs d 0 129 -0.584434 0.723510 1 Cs d -1 + Vector 343 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= -1.8D-14, 3.0D-16, -1.9D-15, r^2= 1.4D-03 + MO Center= -4.6D-13, 1.2D-12, -4.7D-12, r^2= 2.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 116 -2.045748 -0.048466 1 Cs d 1 114 -0.048469 2.045740 1 Cs d -1 - 121 1.699653 0.040267 1 Cs d 1 119 0.040269 -1.699647 1 Cs d -1 - 111 1.582735 0.037497 1 Cs d 1 109 0.037499 -1.582729 1 Cs d -1 - 126 -1.213443 -0.028748 1 Cs d 1 124 -0.028750 1.213439 1 Cs d -1 - 335 -1.022875 -0.024234 1 Cs d 2 331 0.024233 -1.022869 1 Cs d -2 - + 115 -2.452221 -0.284251 1 Cs d 0 120 2.037361 0.236162 1 Cs d 0 + 110 1.897212 0.219917 1 Cs d 0 334 -1.709667 -0.065291 1 Cs d 1 + 125 -1.454545 -0.168605 1 Cs d 0 339 1.420430 0.054245 1 Cs d 1 + 329 1.322719 0.050514 1 Cs d 1 332 -0.262934 1.121914 1 Cs d -1 + 344 -1.014096 -0.038728 1 Cs d 1 130 0.973154 0.112804 1 Cs d 0 + Vector 344 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= -2.3D-14, -1.4D-14, -4.7D-17, r^2= 1.7D-03 + MO Center= 6.4D-12, -3.8D-12, -3.4D-13, r^2= 1.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 117 1.651043 -1.583773 1 Cs d 2 113 1.583771 1.651039 1 Cs d -2 - 122 -1.371724 1.315835 1 Cs d 2 118 -1.315832 -1.371720 1 Cs d -2 - 112 -1.277364 1.225319 1 Cs d 2 108 -1.225317 -1.277360 1 Cs d -2 - 127 0.979323 -0.939422 1 Cs d 2 123 0.939420 0.979320 1 Cs d -2 - 132 -0.655210 0.628514 1 Cs d 2 128 -0.628513 -0.655208 1 Cs d -2 - + 117 -0.485154 2.076284 1 Cs d 2 113 -1.931092 -0.052461 1 Cs d -2 + 122 0.403077 -1.725024 1 Cs d 2 112 0.375350 -1.606360 1 Cs d 2 + 118 1.604395 0.043586 1 Cs d -2 108 1.494030 0.040588 1 Cs d -2 + 127 -0.287771 1.231556 1 Cs d 2 123 -1.145435 -0.031117 1 Cs d -2 + 132 0.192531 -0.823965 1 Cs d 2 335 0.781169 0.206652 1 Cs d 2 + Vector 345 Occ=0.000000D+00 E= 2.314468D+03 - MO Center= 1.2D-12, 1.2D-12, -4.3D-13, r^2= 4.4D-03 + MO Center= -2.1D-13, -2.1D-13, -1.1D-13, r^2= 4.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 11.666550 1.534397 1 Cs s 18 -10.497188 -1.380601 1 Cs s - 16 -9.725807 -1.279148 1 Cs s 19 8.272226 1.087972 1 Cs s - 20 -6.032022 -0.793338 1 Cs s 15 4.437428 0.583615 1 Cs s - 21 4.098711 0.539067 1 Cs s 22 -2.530494 -0.332813 1 Cs s - 23 1.413290 0.185877 1 Cs s 14 -0.778473 -0.102386 1 Cs s - + 17 -11.767020 0.000000 1 Cs s 18 10.587588 -0.000000 1 Cs s + 16 9.809564 -0.000000 1 Cs s 19 -8.343465 0.000000 1 Cs s + 20 6.083969 -0.000000 1 Cs s 15 -4.475643 0.000000 1 Cs s + 21 -4.134008 0.000000 1 Cs s 22 2.552286 -0.000000 1 Cs s + 23 -1.425461 0.000000 1 Cs s 14 0.785177 -0.000000 1 Cs s + Vector 346 Occ=0.000000D+00 E= 2.314468D+03 - MO Center= -3.2D-22, -3.2D-23, -5.1D-22, r^2= 6.5D-21 + MO Center= -1.7D-17, 7.4D-17, 7.9D-17, r^2= 9.7D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 235 11.765282 0.202225 1 Cs s 236 -10.586024 -0.181956 1 Cs s - 234 -9.808115 -0.168585 1 Cs s 237 8.342232 0.143389 1 Cs s - 238 -6.083070 -0.104558 1 Cs s 233 4.474982 0.076917 1 Cs s - 239 4.133398 0.071046 1 Cs s 240 -2.551909 -0.043863 1 Cs s - 241 1.425250 0.024498 1 Cs s 232 -0.785061 -0.013494 1 Cs s - + 235 -1.010545 11.723547 1 Cs s 236 0.909256 -10.548472 1 Cs s + 234 0.842440 -9.773323 1 Cs s 237 -0.716532 8.312640 1 Cs s + 238 0.522488 -6.061492 1 Cs s 233 -0.384366 4.459108 1 Cs s + 239 -0.355026 4.118735 1 Cs s 240 0.219189 -2.542857 1 Cs s + 241 -0.122418 1.420194 1 Cs s 232 0.067431 -0.782276 1 Cs s + Vector 347 Occ=0.000000D+00 E= 3.264883D+03 - MO Center= 7.8D-14, 4.3D-16, 7.6D-15, r^2= 8.0D-04 + MO Center= 5.7D-14, 8.2D-14, 1.7D-14, r^2= 8.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 56 -3.155578 0.143667 1 Cs px 57 0.143667 3.155578 1 Cs py - 276 3.155576 -0.143667 1 Cs pz 53 3.012986 -0.137175 1 Cs px - 54 -0.137175 -3.012986 1 Cs py 273 -3.012985 0.137175 1 Cs pz - 59 2.637084 -0.120061 1 Cs px 60 -0.120061 -2.637084 1 Cs py - 279 -2.637083 0.120061 1 Cs pz 62 -1.949929 0.088776 1 Cs px - + 57 2.642393 -1.730916 1 Cs py 56 1.730916 2.642393 1 Cs px + 276 -1.730915 -2.642392 1 Cs pz 54 -2.522990 1.652701 1 Cs py + 53 -1.652701 -2.522990 1 Cs px 273 1.652700 2.522989 1 Cs pz + 60 -2.208221 1.446509 1 Cs py 59 -1.446509 -2.208221 1 Cs px + 279 1.446508 2.208220 1 Cs pz 63 1.632816 -1.069587 1 Cs py + Vector 348 Occ=0.000000D+00 E= 3.264883D+03 - MO Center= -1.0D-14, -1.1D-15, -3.1D-15, r^2= 8.0D-04 + MO Center= -2.5D-14, 1.4D-17, 6.3D-14, r^2= 7.8D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 -3.158770 -0.022085 1 Cs pz 274 -3.158768 -0.022085 1 Cs px - 275 0.022085 -3.158768 1 Cs py 55 3.016034 0.021087 1 Cs pz - 271 3.016032 0.021087 1 Cs px 272 -0.021087 3.016032 1 Cs py - 61 2.639752 0.018457 1 Cs pz 277 2.639750 0.018457 1 Cs px - 278 -0.018457 2.639750 1 Cs py 64 -1.951901 -0.013647 1 Cs pz - + 58 3.126586 -0.450306 1 Cs pz 275 0.450306 3.126584 1 Cs py + 274 3.126584 -0.450306 1 Cs px 55 -2.985304 0.429958 1 Cs pz + 272 -0.429958 -2.985303 1 Cs py 271 -2.985303 0.429958 1 Cs px + 61 -2.612856 0.376316 1 Cs pz 277 -2.612855 0.376316 1 Cs px + 278 -0.376316 -2.612855 1 Cs py 64 1.932014 -0.278258 1 Cs pz + Vector 349 Occ=0.000000D+00 E= 3.434694D+03 - MO Center= -1.1D-14, -1.1D-14, 2.3D-15, r^2= 1.1D-03 + MO Center= 9.1D-13, 1.6D-12, -7.0D-13, r^2= 1.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 56 -2.892406 -2.468319 1 Cs px 57 2.468312 -2.892399 1 Cs py - 53 2.816347 2.403411 1 Cs px 54 -2.403405 2.816340 1 Cs py - 59 2.400435 2.048481 1 Cs px 60 -2.048476 2.400429 1 Cs py - 62 -1.772238 -1.512391 1 Cs px 63 1.512387 -1.772233 1 Cs py - 50 -1.668893 -1.424198 1 Cs px 51 1.424194 -1.668888 1 Cs py - + 57 -2.519181 -2.892124 1 Cs py 56 -2.803284 2.517967 1 Cs px + 54 2.452936 2.816072 1 Cs py 53 2.729568 -2.451754 1 Cs px + 60 2.090692 2.400201 1 Cs py 59 2.326472 -2.089684 1 Cs px + 63 -1.543555 -1.772065 1 Cs py 62 -1.717631 1.542811 1 Cs px + 51 -1.453545 -1.668730 1 Cs py 50 -1.617470 1.452845 1 Cs px + Vector 350 Occ=0.000000D+00 E= 3.434694D+03 - MO Center= -1.1D-14, -2.6D-15, -1.4D-14, r^2= 1.5D-03 + MO Center= -1.8D-13, -9.3D-14, -2.2D-13, r^2= 1.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 -4.387916 -0.155836 1 Cs pz 55 4.272530 0.151738 1 Cs pz - 61 3.641573 0.129330 1 Cs pz 64 -2.688568 -0.095484 1 Cs pz - 52 -2.531789 -0.089916 1 Cs pz 274 2.193967 0.077919 1 Cs px - 275 -0.077917 2.193950 1 Cs py 271 -2.136275 -0.075870 1 Cs px - 272 0.075868 -2.136258 1 Cs py 67 1.882442 0.066855 1 Cs pz - + 58 -4.230080 -1.172705 1 Cs pz 55 4.118845 1.141867 1 Cs pz + 61 3.510583 0.973239 1 Cs pz 64 -2.591859 -0.718541 1 Cs pz + 52 -2.440719 -0.676640 1 Cs pz 274 2.116337 0.588396 1 Cs px + 275 -0.584309 2.113745 1 Cs py 271 -2.060685 -0.572923 1 Cs px + 272 0.568944 -2.058162 1 Cs py 67 1.814730 0.503097 1 Cs pz + Vector 351 Occ=0.000000D+00 E= 3.434694D+03 - MO Center= 2.8D-14, 3.7D-15, -6.7D-15, r^2= 3.8D-04 + MO Center= -9.3D-15, -2.0D-14, -5.3D-15, r^2= 4.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 276 -4.389467 -0.103357 1 Cs pz 273 4.274041 0.100639 1 Cs pz - 279 3.642860 0.085777 1 Cs pz 282 -2.689518 -0.063329 1 Cs pz - 270 -2.532684 -0.059636 1 Cs pz 57 -0.051678 2.194741 1 Cs py - 56 -2.194724 -0.051679 1 Cs px 54 0.050319 -2.137028 1 Cs py - 53 2.137011 0.050320 1 Cs px 285 1.883108 0.044341 1 Cs pz - + 276 -4.380840 0.059449 1 Cs pz 273 4.265641 -0.057886 1 Cs pz + 279 3.635701 -0.049338 1 Cs pz 282 -2.684233 0.036426 1 Cs pz + 270 -2.527706 0.034302 1 Cs pz 56 -2.248132 0.080758 1 Cs px + 53 2.189015 -0.078634 1 Cs px 57 -0.021309 2.132706 1 Cs py + 54 0.020748 -2.076624 1 Cs py 285 1.879407 -0.025504 1 Cs pz + Vector 352 Occ=0.000000D+00 E= 3.434694D+03 - MO Center= -3.6D-21, 1.2D-20, 9.8D-20, r^2= 8.1D-15 + MO Center= 4.3D-15, -4.1D-14, 1.8D-14, r^2= 1.3D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 275 0.033281 3.802302 1 Cs py 274 -3.802292 0.033281 1 Cs px - 272 -0.032406 -3.702316 1 Cs py 271 3.702307 -0.032405 1 Cs px - 278 -0.027621 -3.155567 1 Cs py 277 3.155558 -0.027620 1 Cs px - 281 0.020392 2.329750 1 Cs py 280 -2.329744 0.020392 1 Cs px - 269 0.019203 2.193895 1 Cs py 268 -2.193889 0.019203 1 Cs px - + 274 -2.020349 -3.214872 1 Cs px 275 -3.214135 2.017618 1 Cs py + 271 1.967221 3.130333 1 Cs px 272 3.129616 -1.964562 1 Cs py + 277 1.676707 2.668053 1 Cs px 278 2.667441 -1.674440 1 Cs py + 280 -1.237910 -1.969820 1 Cs px 281 -1.969368 1.236237 1 Cs py + 268 -1.165723 -1.854953 1 Cs px 269 -1.854528 1.164148 1 Cs py + Vector 353 Occ=0.000000D+00 E= 4.715867D+03 - MO Center= -8.2D-16, 3.3D-16, -4.0D-18, r^2= 5.5D-04 + MO Center= -1.0D-15, 6.2D-15, 4.0D-16, r^2= 5.2D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 112 -0.202353 -1.711259 1 Cs d 2 108 -1.711259 0.202353 1 Cs d -2 - 107 0.163714 1.384496 1 Cs d 2 103 1.384496 -0.163714 1 Cs d -2 - 117 0.159620 1.349874 1 Cs d 2 113 1.349874 -0.159620 1 Cs d -2 - 122 -0.113064 -0.956158 1 Cs d 2 118 -0.956158 0.113064 1 Cs d -2 - 329 -0.101168 -0.855642 1 Cs d 1 327 0.855618 -0.101184 1 Cs d -1 - + 108 -0.631744 -1.470161 1 Cs d -2 112 1.470161 -0.631744 1 Cs d 2 + 103 0.511113 1.189435 1 Cs d -2 107 -1.189435 0.511113 1 Cs d 2 + 113 0.498332 1.159691 1 Cs d -2 117 -1.159691 0.498332 1 Cs d 2 + 118 -0.352984 -0.821445 1 Cs d -2 122 0.821445 -0.352984 1 Cs d 2 + 327 0.315459 0.772718 1 Cs d -1 329 0.697442 -0.316285 1 Cs d 1 + Vector 354 Occ=0.000000D+00 E= 4.715867D+03 - MO Center= -1.8D-15, -1.1D-17, -1.1D-16, r^2= 4.1D-04 + MO Center= -8.1D-16, 1.3D-15, 2.5D-16, r^2= 3.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 328 -1.723182 0.000505 1 Cs d 0 109 -0.000445 -1.492402 1 Cs d -1 - 111 -1.492236 0.000430 1 Cs d 1 323 1.394142 -0.000409 1 Cs d 0 - 333 1.359278 -0.000399 1 Cs d 0 104 0.000360 1.207429 1 Cs d -1 - 106 1.207295 -0.000348 1 Cs d 1 114 0.000351 1.177235 1 Cs d -1 - 116 1.177104 -0.000339 1 Cs d 1 338 -0.962819 0.000282 1 Cs d 0 - + 109 -1.179448 -1.151821 1 Cs d -1 328 -1.067486 1.206314 1 Cs d 0 + 104 0.954234 0.931882 1 Cs d -1 323 0.863651 -0.975970 1 Cs d 0 + 114 0.930371 0.908579 1 Cs d -1 333 0.842053 -0.951564 1 Cs d 0 + 111 -0.697119 0.909949 1 Cs d 1 106 0.564005 -0.736195 1 Cs d 1 + 119 -0.659011 -0.643575 1 Cs d -1 116 0.549901 -0.717785 1 Cs d 1 + Vector 355 Occ=0.000000D+00 E= 4.715867D+03 - MO Center= -3.9D-17, -6.8D-17, 2.6D-18, r^2= 8.9D-06 + MO Center= -8.1D-16, 6.4D-16, 3.4D-15, r^2= 5.5D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 110 -0.219479 1.709147 1 Cs d 0 327 -1.480172 -0.190070 1 Cs d -1 - 329 0.190079 -1.480158 1 Cs d 1 105 0.177570 -1.382787 1 Cs d 0 - 115 0.173129 -1.348208 1 Cs d 0 322 1.197534 0.153776 1 Cs d -1 - 324 -0.153784 1.197523 1 Cs d 1 332 1.167588 0.149931 1 Cs d -1 - 334 -0.149938 1.167577 1 Cs d 1 120 -0.122633 0.954978 1 Cs d 0 - + 110 1.722116 0.013611 1 Cs d 0 329 -1.512877 -0.002564 1 Cs d 1 + 327 -0.021011 1.469916 1 Cs d -1 105 -1.393279 -0.011012 1 Cs d 0 + 115 -1.358438 -0.010737 1 Cs d 0 324 1.223994 0.002074 1 Cs d 1 + 334 1.193386 0.002022 1 Cs d 1 322 0.016999 -1.189237 1 Cs d -1 + 332 0.016574 -1.159498 1 Cs d -1 120 0.962224 0.007605 1 Cs d 0 + Vector 356 Occ=0.000000D+00 E= 4.715867D+03 - MO Center= -4.6D-16, -1.9D-17, 4.3D-16, r^2= 1.4D-04 + MO Center= 2.4D-16, 6.1D-16, -2.3D-16, r^2= 2.2D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 330 -1.722326 0.054290 1 Cs d 2 326 -0.054290 -1.722326 1 Cs d -2 - 325 1.393449 -0.043923 1 Cs d 2 321 0.043923 1.393449 1 Cs d -2 - 335 1.358604 -0.042825 1 Cs d 2 331 0.042825 1.358604 1 Cs d -2 - 340 -0.962342 0.030334 1 Cs d 2 336 -0.030334 -0.962342 1 Cs d -2 - 111 0.861307 -0.027136 1 Cs d 1 109 -0.027154 -0.861019 1 Cs d -1 - + 330 1.356693 -0.804093 1 Cs d 2 326 0.804093 1.356693 1 Cs d -2 + 325 -1.097633 0.650552 1 Cs d 2 321 -0.650552 -1.097633 1 Cs d -2 + 335 -1.070185 0.634284 1 Cs d 2 331 -0.634284 -1.070185 1 Cs d -2 + 111 -0.914458 0.668692 1 Cs d 1 106 0.739843 -0.541006 1 Cs d 1 + 116 0.721342 -0.527477 1 Cs d 1 340 0.758045 -0.449283 1 Cs d 2 + Vector 357 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= 1.2D-20, 2.9D-22, 1.5D-20, r^2= 4.0D-12 + MO Center= 9.7D-16, 4.2D-15, -1.8D-15, r^2= 3.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 330 1.921801 0.059848 1 Cs d 2 326 0.059851 -1.921765 1 Cs d -2 - 325 -1.581609 -0.049254 1 Cs d 2 321 -0.049256 1.581580 1 Cs d -2 - 335 -1.506432 -0.046913 1 Cs d 2 331 -0.046915 1.506404 1 Cs d -2 - 340 1.065315 0.033176 1 Cs d 2 336 0.033177 -1.065295 1 Cs d -2 - 345 -0.737232 -0.022959 1 Cs d 2 341 -0.022960 0.737218 1 Cs d -2 - + 327 -0.498714 -1.811602 1 Cs d -1 322 0.410433 1.490917 1 Cs d -1 + 332 0.390924 1.420051 1 Cs d -1 337 -0.276453 -1.004228 1 Cs d -1 + 329 -0.677666 0.753368 1 Cs d 1 110 0.982018 0.220537 1 Cs d 0 + 108 -0.583003 -0.704355 1 Cs d -2 324 0.557707 -0.620009 1 Cs d 1 + 105 -0.808184 -0.181498 1 Cs d 0 334 0.531198 -0.590538 1 Cs d 1 + Vector 358 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= 3.9D-16, 1.4D-16, 4.4D-20, r^2= 1.4D-04 + MO Center= 2.2D-13, 8.1D-14, -3.0D-14, r^2= 2.5D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 329 -0.220316 -1.705564 1 Cs d 1 327 1.705549 -0.220338 1 Cs d -1 - 324 0.181316 1.403650 1 Cs d 1 322 -1.403637 0.181335 1 Cs d -1 - 334 0.172698 1.336931 1 Cs d 1 332 -1.336919 0.172715 1 Cs d -1 - 339 -0.122128 -0.945448 1 Cs d 1 337 0.945439 -0.122140 1 Cs d -1 - 112 0.110166 0.852789 1 Cs d 2 108 0.852768 -0.110161 1 Cs d -2 - + 330 -1.365938 -0.401587 1 Cs d 2 326 -0.310290 1.333500 1 Cs d -2 + 112 -0.536142 1.187573 1 Cs d 2 325 1.124143 0.330499 1 Cs d 2 + 321 0.255363 -1.097448 1 Cs d -2 335 1.070710 0.314790 1 Cs d 2 + 331 0.243225 -1.045284 1 Cs d -2 107 0.441236 -0.977352 1 Cs d 2 + 117 0.420263 -0.930896 1 Cs d 2 108 -0.978302 -0.122354 1 Cs d -2 + Vector 359 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= 7.4D-16, -7.2D-18, -6.3D-16, r^2= 2.7D-04 + MO Center= -1.2D-15, 7.9D-16, 7.6D-15, r^2= 6.1D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 328 2.106229 -0.000152 1 Cs d 0 323 -1.733390 0.000125 1 Cs d 0 - 333 -1.650998 0.000119 1 Cs d 0 109 -0.000106 -1.216146 1 Cs d -1 - 111 -1.215918 0.000069 1 Cs d 1 338 1.167549 -0.000084 1 Cs d 0 - 104 0.000088 1.000867 1 Cs d -1 106 1.000679 -0.000056 1 Cs d 1 - 114 0.000083 0.953294 1 Cs d -1 116 0.953115 -0.000054 1 Cs d 1 - + 110 1.771746 0.397549 1 Cs d 0 329 1.743261 -0.132932 1 Cs d 1 + 105 -1.458116 -0.327176 1 Cs d 0 324 -1.434673 0.109401 1 Cs d 1 + 115 -1.388809 -0.311625 1 Cs d 0 334 -1.366480 0.104201 1 Cs d 1 + 120 0.982134 0.220374 1 Cs d 0 339 0.966344 -0.073688 1 Cs d 1 + 125 -0.679668 -0.152506 1 Cs d 0 344 -0.668741 0.050995 1 Cs d 1 + Vector 360 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= -4.9D-17, 1.4D-16, -2.9D-17, r^2= 1.6D-05 + MO Center= -4.3D-15, 8.2D-16, -2.4D-16, r^2= 1.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 110 0.291146 -2.086009 1 Cs d 0 105 -0.239608 1.716749 1 Cs d 0 - 115 -0.228219 1.635149 1 Cs d 0 327 -1.204369 -0.168078 1 Cs d -1 - 329 0.168109 -1.204347 1 Cs d 1 120 0.161392 -1.156340 1 Cs d 0 - 322 0.991175 0.138325 1 Cs d -1 324 -0.138351 0.991156 1 Cs d 1 - 332 0.944062 0.131750 1 Cs d -1 334 -0.131775 0.944045 1 Cs d 1 - + 111 -0.829018 -1.721750 1 Cs d 1 328 0.867266 1.389326 1 Cs d 0 + 106 0.682267 1.416970 1 Cs d 1 116 0.649838 1.349619 1 Cs d 1 + 323 -0.713745 -1.143391 1 Cs d 0 333 -0.679819 -1.089043 1 Cs d 0 + 121 -0.459551 -0.954420 1 Cs d 1 338 0.480753 0.770147 1 Cs d 0 + 326 0.553929 -0.521517 1 Cs d -2 126 0.318024 0.660489 1 Cs d 1 + Vector 361 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= -2.9D-15, -1.1D-16, -4.5D-16, r^2= 5.4D-04 + MO Center= 5.2D-14, 3.0D-14, 2.3D-14, r^2= 4.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -1.718959 0.054058 1 Cs d 1 109 0.054080 1.718798 1 Cs d -1 - 106 1.414674 -0.044489 1 Cs d 1 104 -0.044507 -1.414540 1 Cs d -1 - 116 1.347431 -0.042374 1 Cs d 1 114 -0.042391 -1.347305 1 Cs d -1 - 121 -0.952873 0.029966 1 Cs d 1 119 0.029978 0.952783 1 Cs d -1 - 326 -0.027031 -0.859479 1 Cs d -2 330 -0.859399 0.027038 1 Cs d 2 - + 108 1.406469 0.452354 1 Cs d -2 112 0.393725 -1.376081 1 Cs d 2 + 103 -1.157500 -0.372280 1 Cs d -2 107 -0.324029 1.132491 1 Cs d 2 + 326 -0.427420 1.078779 1 Cs d -2 113 -1.102482 -0.354585 1 Cs d -2 + 117 -0.308627 1.078661 1 Cs d 2 330 -0.966565 -0.112400 1 Cs d 2 + 321 0.351759 -0.887816 1 Cs d -2 331 0.335039 -0.845616 1 Cs d -2 + Vector 362 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= -3.5D-15, -1.9D-15, -5.1D-18, r^2= 6.8D-04 + MO Center= 4.1D-15, -6.9D-15, -1.1D-14, r^2= 6.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -1.533792 -1.159454 1 Cs d -2 112 -1.159448 1.533785 1 Cs d 2 - 103 1.262284 0.954211 1 Cs d -2 107 0.954206 -1.262278 1 Cs d 2 - 113 1.202285 0.908855 1 Cs d -2 117 0.908850 -1.202280 1 Cs d 2 - 118 -0.850229 -0.642722 1 Cs d -2 122 -0.642718 0.850225 1 Cs d 2 - 123 0.588385 0.444784 1 Cs d -2 127 0.444782 -0.588383 1 Cs d 2 - + 109 -1.800477 0.780074 1 Cs d -1 104 1.481761 -0.641987 1 Cs d -1 + 114 1.411330 -0.611472 1 Cs d -1 119 -0.998061 0.432419 1 Cs d -1 + 328 -0.555084 -0.889118 1 Cs d 0 330 -0.607449 -0.743055 1 Cs d 2 + 323 0.456824 0.731729 1 Cs d 0 333 0.435111 0.696948 1 Cs d 0 + 325 0.499920 0.611522 1 Cs d 2 111 -0.139118 -0.773811 1 Cs d 1 + Vector 363 Occ=0.000000D+00 E= 6.303896D+03 - MO Center= 1.5D-13, 1.8D-13, -1.0D-13, r^2= 1.6D-03 + MO Center= -6.6D-14, -5.0D-14, -6.6D-16, r^2= 1.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -9.149692 -1.562062 1 Cs s 15 8.458577 1.444073 1 Cs s - 17 7.697687 1.314172 1 Cs s 18 -6.040015 -1.031169 1 Cs s - 19 4.597160 0.784841 1 Cs s 14 -4.368567 -0.745815 1 Cs s - 20 -3.350934 -0.572081 1 Cs s 21 2.293479 0.391550 1 Cs s - 22 -1.425741 -0.243407 1 Cs s 23 0.800223 0.136616 1 Cs s - + 16 9.282074 -0.000000 1 Cs s 15 -8.580960 0.000000 1 Cs s + 17 -7.809061 0.000000 1 Cs s 18 6.127405 -0.000000 1 Cs s + 19 -4.663674 0.000000 1 Cs s 14 4.431773 -0.000000 1 Cs s + 20 3.399417 -0.000000 1 Cs s 21 -2.326663 0.000000 1 Cs s + 22 1.446370 -0.000000 1 Cs s 23 -0.811801 0.000000 1 Cs s + Vector 364 Occ=0.000000D+00 E= 6.303896D+03 - MO Center= -1.1D-21, -6.3D-23, -2.0D-21, r^2= 1.9D-18 + MO Center= -1.5D-21, 2.3D-21, 2.7D-22, r^2= 9.0D-17 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 234 -9.281996 -0.038100 1 Cs s 233 8.580887 0.035222 1 Cs s - 235 7.808995 0.032053 1 Cs s 236 -6.127353 -0.025151 1 Cs s - 237 4.663635 0.019143 1 Cs s 232 -4.431736 -0.018191 1 Cs s - 238 -3.399389 -0.013953 1 Cs s 239 2.326643 0.009550 1 Cs s - 240 -1.446358 -0.005937 1 Cs s 241 0.811794 0.003332 1 Cs s - + 234 1.789892 -9.107864 1 Cs s 233 -1.654693 8.419908 1 Cs s + 235 -1.505846 7.662497 1 Cs s 236 1.181567 -6.012403 1 Cs s + 237 -0.899311 4.576144 1 Cs s 232 0.854593 -4.348596 1 Cs s + 238 0.655520 -3.335616 1 Cs s 239 -0.448658 2.282995 1 Cs s + 240 0.278908 -1.419224 1 Cs s 241 -0.156542 0.796565 1 Cs s + Vector 365 Occ=0.000000D+00 E= 8.224135D+03 - MO Center= 1.5D-14, 1.8D-16, 8.0D-16, r^2= 2.9D-04 + MO Center= -3.8D-15, -4.4D-16, -2.2D-17, r^2= 2.9D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 50 -2.220926 0.012126 1 Cs px 51 0.012126 2.220926 1 Cs py - 270 2.220925 -0.012126 1 Cs pz 53 2.209459 -0.012063 1 Cs px - 54 -0.012063 -2.209459 1 Cs py 273 -2.209459 0.012063 1 Cs pz - 56 -1.867324 0.010195 1 Cs px 57 0.010195 1.867324 1 Cs py - 276 1.867324 -0.010195 1 Cs pz 59 1.469976 -0.008026 1 Cs px - + 50 1.921684 1.113457 1 Cs px 51 1.113457 -1.921684 1 Cs py + 270 -1.921684 -1.113457 1 Cs pz 53 -1.911763 -1.107708 1 Cs px + 54 -1.107708 1.911763 1 Cs py 273 1.911762 1.107708 1 Cs pz + 56 1.615726 0.936179 1 Cs px 57 0.936179 -1.615726 1 Cs py + 276 -1.615726 -0.936179 1 Cs pz 59 -1.271915 -0.736970 1 Cs px + Vector 366 Occ=0.000000D+00 E= 8.224135D+03 - MO Center= -1.0D-15, -2.1D-16, -1.6D-15, r^2= 2.9D-04 + MO Center= -2.9D-16, 4.2D-17, 4.3D-15, r^2= 1.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 2.219725 0.074027 1 Cs pz 268 2.219724 0.074027 1 Cs px - 269 -0.074027 2.219724 1 Cs py 55 -2.208264 -0.073645 1 Cs pz - 271 -2.208264 -0.073645 1 Cs px 272 0.073645 -2.208264 1 Cs py - 58 1.866314 0.062241 1 Cs pz 274 1.866314 0.062241 1 Cs px - 275 -0.062241 1.866314 1 Cs py 61 -1.469181 -0.048997 1 Cs pz - + 52 -1.511718 1.627073 1 Cs pz 269 -1.627072 -1.511718 1 Cs py + 268 -1.511718 1.627072 1 Cs px 55 1.503913 -1.618672 1 Cs pz + 272 1.618672 1.503913 1 Cs py 271 1.503913 -1.618672 1 Cs px + 58 -1.271032 1.368020 1 Cs pz 275 -1.368020 -1.271032 1 Cs py + 274 -1.271032 1.368020 1 Cs px 61 1.000569 -1.076919 1 Cs pz + Vector 367 Occ=0.000000D+00 E= 8.801036D+03 - MO Center= -6.8D-15, 3.5D-15, 2.1D-16, r^2= 4.2D-04 + MO Center= -7.3D-14, 1.5D-13, 2.0D-15, r^2= 4.2D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 50 -2.060088 -1.759737 1 Cs px 51 1.759730 -2.060081 1 Cs py - 53 2.005612 1.713204 1 Cs px 54 -1.713197 2.005606 1 Cs py - 56 -1.684650 -1.439036 1 Cs px 57 1.439031 -1.684645 1 Cs py - 47 1.365502 1.166418 1 Cs px 48 -1.166414 1.365497 1 Cs py - 59 1.325304 1.132081 1 Cs px 60 -1.132076 1.325299 1 Cs py - + 50 1.199333 -2.440260 1 Cs px 51 2.426818 1.182356 1 Cs py + 53 -1.167618 2.375731 1 Cs px 54 -2.362645 -1.151090 1 Cs py + 56 0.980762 -1.995538 1 Cs px 57 1.984546 0.966879 1 Cs py + 47 -0.794962 1.617493 1 Cs px 48 -1.608584 -0.783709 1 Cs py + 59 -0.771559 1.569877 1 Cs px 60 -1.561230 -0.760637 1 Cs py + Vector 368 Occ=0.000000D+00 E= 8.801036D+03 - MO Center= -7.9D-16, -4.9D-16, -8.0D-15, r^2= 5.6D-04 + MO Center= 3.4D-15, -3.0D-15, 5.6D-14, r^2= 5.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 3.123602 -0.174910 1 Cs pz 55 -3.041003 0.170285 1 Cs pz - 58 2.554345 -0.143034 1 Cs pz 49 -2.070438 0.115937 1 Cs pz - 61 -2.009487 0.112524 1 Cs pz 268 -1.561811 0.087455 1 Cs px - 269 -0.087456 -1.561792 1 Cs py 271 1.520511 -0.085142 1 Cs px - 272 0.085143 1.520493 1 Cs py 64 1.479674 -0.082856 1 Cs pz - + 52 -3.127071 0.091166 1 Cs pz 55 3.044381 -0.088755 1 Cs pz + 58 -2.557182 0.074551 1 Cs pz 49 2.072737 -0.060428 1 Cs pz + 61 2.011719 -0.058649 1 Cs pz 269 0.051176 1.582782 1 Cs py + 268 1.544290 -0.039989 1 Cs px 272 -0.049823 -1.540928 1 Cs py + 271 -1.503453 0.038932 1 Cs px 64 -1.481318 0.043186 1 Cs pz + Vector 369 Occ=0.000000D+00 E= 8.801036D+03 - MO Center= 5.1D-15, 2.6D-16, -8.1D-16, r^2= 1.4D-04 + MO Center= 1.1D-15, 1.8D-14, 3.0D-15, r^2= 1.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 270 -3.128482 -0.009375 1 Cs pz 273 3.045754 0.009127 1 Cs pz - 276 -2.558335 -0.007667 1 Cs pz 267 2.073672 0.006214 1 Cs pz - 279 2.012627 0.006031 1 Cs pz 51 -0.004687 1.564249 1 Cs py - 50 -1.564232 -0.004688 1 Cs px 54 0.004563 -1.522885 1 Cs py - 53 1.522868 0.004564 1 Cs px 282 -1.481986 -0.004441 1 Cs pz - + 270 -2.452575 1.941973 1 Cs pz 273 2.387721 -1.890621 1 Cs pz + 276 -2.005609 1.588061 1 Cs pz 267 1.625657 -1.287211 1 Cs pz + 279 1.577800 -1.249318 1 Cs pz 51 0.987786 1.234507 1 Cs py + 50 -1.218068 0.954187 1 Cs px 54 -0.961665 -1.201863 1 Cs py + 53 1.185858 -0.928955 1 Cs px 282 -1.161804 0.919928 1 Cs pz + Vector 370 Occ=0.000000D+00 E= 8.801036D+03 - MO Center= -2.7D-21, 2.9D-21, 1.2D-20, r^2= 7.2D-15 + MO Center= -3.4D-16, -1.1D-15, 5.5D-16, r^2= 4.3D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 269 0.173599 -2.703795 1 Cs py 268 2.703784 0.173599 1 Cs px - 272 -0.169008 2.632297 1 Cs py 271 -2.632286 -0.169009 1 Cs px - 275 0.141962 -2.211045 1 Cs py 274 2.211036 0.141962 1 Cs px - 266 -0.115068 1.792174 1 Cs py 265 -1.792167 -0.115068 1 Cs px - 278 -0.111680 1.739415 1 Cs py 277 -1.739408 -0.111681 1 Cs px - + 268 -2.613321 0.755834 1 Cs px 269 0.755163 2.590126 1 Cs py + 271 2.544215 -0.735847 1 Cs px 272 -0.735193 -2.521634 1 Cs py + 274 -2.137059 0.618088 1 Cs px 275 0.617539 2.118092 1 Cs py + 265 1.732204 -0.500994 1 Cs px 266 -0.500549 -1.716830 1 Cs py + 277 1.681211 -0.486246 1 Cs px 278 -0.485814 -1.666290 1 Cs py + Vector 371 Occ=0.000000D+00 E= 1.167395D+04 - MO Center= -8.9D-17, 2.0D-16, -4.2D-19, r^2= 2.0D-04 + MO Center= -1.1D-15, -1.1D-13, -4.2D-14, r^2= 2.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 -0.596542 -1.262478 1 Cs d -2 107 1.262478 -0.596542 1 Cs d 2 - 98 0.484127 1.024573 1 Cs d -2 102 -1.024573 0.484127 1 Cs d 2 - 108 0.458293 0.969898 1 Cs d -2 112 -0.969898 0.458293 1 Cs d 2 - 113 -0.314868 -0.666363 1 Cs d -2 117 0.666363 -0.314868 1 Cs d 2 - 322 0.298270 0.631240 1 Cs d -1 324 0.631238 -0.298271 1 Cs d 1 - + 103 -0.022165 1.372560 1 Cs d -2 107 -1.372560 -0.022165 1 Cs d 2 + 98 0.017988 -1.113910 1 Cs d -2 102 1.113910 0.017988 1 Cs d 2 + 108 0.017028 -1.054468 1 Cs d -2 112 1.054468 0.017028 1 Cs d 2 + 322 0.011008 -0.905480 1 Cs d -1 317 -0.008933 0.734848 1 Cs d -1 + 113 -0.011699 0.724467 1 Cs d -2 117 -0.724467 -0.011699 1 Cs d 2 + Vector 372 Occ=0.000000D+00 E= 1.167395D+04 - MO Center= -2.4D-16, -8.5D-19, 9.8D-17, r^2= 1.5D-04 + MO Center= 3.7D-16, -4.9D-16, 5.7D-16, r^2= 1.5D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 323 -1.396317 0.003248 1 Cs d 0 106 -1.209247 0.002812 1 Cs d 1 - 104 -0.002814 -1.209246 1 Cs d -1 318 1.133191 -0.002636 1 Cs d 0 - 328 1.072720 -0.002496 1 Cs d 0 101 0.981373 -0.002282 1 Cs d 1 - 99 0.002284 0.981371 1 Cs d -1 111 0.929003 -0.002161 1 Cs d 1 - 109 0.002162 0.929002 1 Cs d -1 333 -0.737007 0.001715 1 Cs d 0 - + 323 0.802101 -1.142713 1 Cs d 0 106 0.694754 -0.989622 1 Cs d 1 + 104 0.989614 0.694525 1 Cs d -1 318 -0.650950 0.927376 1 Cs d 0 + 328 -0.616214 0.877888 1 Cs d 0 101 -0.563832 0.803135 1 Cs d 1 + 99 -0.803128 -0.563647 1 Cs d -1 111 -0.533745 0.760277 1 Cs d 1 + 109 -0.760271 -0.533569 1 Cs d -1 333 0.423366 -0.603148 1 Cs d 0 + Vector 373 Occ=0.000000D+00 E= 1.167395D+04 - MO Center= -1.4D-16, 2.3D-17, -1.2D-16, r^2= 1.7D-04 + MO Center= 1.7D-14, 6.9D-15, 5.7D-15, r^2= 2.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 1.263283 0.594836 1 Cs d 0 324 -1.094036 -0.515142 1 Cs d 1 - 322 -0.515143 1.094034 1 Cs d -1 100 -1.025226 -0.482743 1 Cs d 0 - 110 -0.970516 -0.456982 1 Cs d 0 319 0.887872 0.418067 1 Cs d 1 - 317 0.418068 -0.887871 1 Cs d -1 329 0.840492 0.395758 1 Cs d 1 - 327 0.395758 -0.840491 1 Cs d -1 115 0.666788 0.313967 1 Cs d 0 - + 105 1.373111 -0.000469 1 Cs d 0 324 -1.315746 -0.001638 1 Cs d 1 + 100 -1.114357 0.000381 1 Cs d 0 319 1.067803 0.001329 1 Cs d 1 + 322 0.002450 1.062551 1 Cs d -1 110 -1.054892 0.000360 1 Cs d 0 + 329 1.010821 0.001258 1 Cs d 1 317 -0.001988 -0.862321 1 Cs d -1 + 327 -0.001882 -0.816304 1 Cs d -1 115 0.724758 -0.000248 1 Cs d 0 + Vector 374 Occ=0.000000D+00 E= 1.167395D+04 - MO Center= 1.4D-17, -1.9D-17, 4.8D-19, r^2= 5.1D-05 + MO Center= 1.6D-15, -1.2D-16, -5.0D-15, r^2= 5.1D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 321 -1.122395 0.830627 1 Cs d -2 325 0.830627 1.122395 1 Cs d 2 - 316 0.910887 -0.674101 1 Cs d -2 320 -0.674101 -0.910887 1 Cs d 2 - 326 0.862279 -0.638129 1 Cs d -2 330 -0.638129 -0.862279 1 Cs d 2 - 331 -0.592424 0.438423 1 Cs d -2 335 0.438423 0.592424 1 Cs d 2 - 104 -0.561198 0.415316 1 Cs d -1 106 -0.415312 -0.561197 1 Cs d 1 - + 321 0.061973 1.394645 1 Cs d -2 325 1.394645 -0.061973 1 Cs d 2 + 316 -0.050295 -1.131833 1 Cs d -2 320 -1.131833 0.050295 1 Cs d 2 + 326 -0.047611 -1.071435 1 Cs d -2 330 -1.071435 0.047611 1 Cs d 2 + 331 0.032711 0.736124 1 Cs d -2 335 0.736124 -0.032711 1 Cs d 2 + 104 0.031417 0.697622 1 Cs d -1 106 -0.697023 0.030556 1 Cs d 1 + Vector 375 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= -3.4D-16, -8.6D-17, -8.8D-19, r^2= 2.4D-04 + MO Center= 8.2D-15, -3.6D-14, -5.5D-16, r^2= 2.5D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 -0.938530 -1.214109 1 Cs d -2 107 -1.214109 0.938529 1 Cs d 2 - 98 0.773162 1.000184 1 Cs d -2 102 1.000184 -0.773161 1 Cs d 2 - 108 0.717956 0.928768 1 Cs d -2 112 0.928768 -0.717955 1 Cs d 2 - 113 -0.493413 -0.638292 1 Cs d -2 117 -0.638292 0.493412 1 Cs d 2 - 118 0.343022 0.443743 1 Cs d -2 122 0.443743 -0.343022 1 Cs d 2 - + 107 1.534618 0.015390 1 Cs d 2 103 -0.015299 1.534261 1 Cs d -2 + 102 -1.264220 -0.012678 1 Cs d 2 98 0.012603 -1.263926 1 Cs d -2 + 112 -1.173951 -0.011773 1 Cs d 2 108 0.011703 -1.173678 1 Cs d -2 + 117 0.806793 0.008091 1 Cs d 2 113 -0.008043 0.806606 1 Cs d -2 + 122 -0.560885 -0.005625 1 Cs d 2 118 0.005592 -0.560755 1 Cs d -2 + Vector 376 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= -6.7D-19, -3.3D-17, -1.6D-16, r^2= 2.0D-04 + MO Center= -2.4D-16, 2.5D-16, 7.4D-16, r^2= 2.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 104 -1.369908 -0.085267 1 Cs d -1 106 0.085267 -1.369908 1 Cs d 1 - 99 1.128532 0.070243 1 Cs d -1 101 -0.070243 1.128531 1 Cs d 1 - 109 1.047951 0.065227 1 Cs d -1 111 -0.065228 1.047951 1 Cs d 1 - 114 -0.720201 -0.044827 1 Cs d -1 116 0.044827 -0.720200 1 Cs d 1 - 321 0.684954 0.042633 1 Cs d -2 325 0.042634 -0.684954 1 Cs d 2 - + 104 -1.019287 0.920660 1 Cs d -1 106 -0.919402 -1.017439 1 Cs d 1 + 99 0.839690 -0.758441 1 Cs d -1 101 0.757405 0.838168 1 Cs d 1 + 109 0.779733 -0.704286 1 Cs d -1 111 0.703324 0.778320 1 Cs d 1 + 114 -0.535869 0.484018 1 Cs d -1 116 -0.483357 -0.534898 1 Cs d 1 + 325 -0.463200 -0.510972 1 Cs d 2 321 0.507392 -0.456831 1 Cs d -2 + Vector 377 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= 5.9D-17, 8.1D-18, -1.9D-16, r^2= 2.4D-04 + MO Center= 3.9D-15, 1.6D-15, -2.2D-15, r^2= 2.9D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 1.512437 0.733766 1 Cs d 0 100 -1.245947 -0.604477 1 Cs d 0 - 110 -1.156982 -0.561316 1 Cs d 0 322 0.423640 -0.873206 1 Cs d -1 - 324 0.873205 0.423640 1 Cs d 1 115 0.795132 0.385762 1 Cs d 0 - 317 -0.348995 0.719348 1 Cs d -1 319 -0.719347 -0.348995 1 Cs d 1 - 327 -0.324076 0.667985 1 Cs d -1 329 -0.667984 -0.324076 1 Cs d 1 - + 105 -1.680865 0.019324 1 Cs d 0 100 1.384698 -0.015919 1 Cs d 0 + 110 1.285826 -0.014782 1 Cs d 0 324 -0.974708 0.010063 1 Cs d 1 + 322 0.012250 0.966187 1 Cs d -1 115 -0.883680 0.010159 1 Cs d 0 + 319 0.802966 -0.008290 1 Cs d 1 317 -0.010092 -0.795946 1 Cs d -1 + 329 0.745631 -0.007698 1 Cs d 1 327 -0.009371 -0.739113 1 Cs d -1 + Vector 378 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= 1.1D-16, -9.8D-19, -1.5D-16, r^2= 9.8D-05 + MO Center= -1.6D-16, -2.1D-16, 3.5D-16, r^2= 9.8D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 323 -1.681034 0.001716 1 Cs d 0 318 1.384837 -0.001414 1 Cs d 0 - 328 1.285956 -0.001313 1 Cs d 0 106 0.970545 -0.000991 1 Cs d 1 - 104 0.000991 0.970545 1 Cs d -1 333 -0.883769 0.000902 1 Cs d 0 - 101 -0.799536 0.000816 1 Cs d 1 99 -0.000816 -0.799536 1 Cs d -1 - 111 -0.742447 0.000758 1 Cs d 1 109 -0.000758 -0.742447 1 Cs d -1 - + 323 -0.942912 -1.386089 1 Cs d 0 318 0.776772 1.141862 1 Cs d 0 + 328 0.721308 1.060330 1 Cs d 0 106 0.544530 0.800415 1 Cs d 1 + 104 -0.800103 0.544251 1 Cs d -1 333 -0.495716 -0.728708 1 Cs d 0 + 101 -0.448585 -0.659383 1 Cs d 1 99 0.659126 -0.448354 1 Cs d -1 + 111 -0.416554 -0.612301 1 Cs d 1 109 0.612062 -0.416340 1 Cs d -1 + Vector 379 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= 9.2D-17, 3.5D-17, 2.5D-20, r^2= 4.9D-05 + MO Center= -2.0D-15, 6.5D-15, -4.3D-16, r^2= 4.8D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 324 -1.233511 0.601971 1 Cs d 1 322 -0.601971 -1.233510 1 Cs d -1 - 319 1.016168 -0.495904 1 Cs d 1 317 0.495905 1.016167 1 Cs d -1 - 329 0.943610 -0.460495 1 Cs d 1 327 0.460495 0.943610 1 Cs d -1 - 334 -0.648493 0.316474 1 Cs d 1 332 -0.316474 -0.648492 1 Cs d -1 - 107 0.616756 -0.300985 1 Cs d 2 103 -0.300986 -0.616755 1 Cs d -2 - + 322 0.336078 -1.313859 1 Cs d -1 324 -1.308010 -0.336147 1 Cs d 1 + 317 -0.276861 1.082358 1 Cs d -1 319 1.077540 0.276918 1 Cs d 1 + 327 -0.257092 1.005075 1 Cs d -1 329 1.000600 0.257145 1 Cs d 1 + 332 0.176686 -0.690734 1 Cs d -1 334 -0.687659 -0.176722 1 Cs d 1 + 103 0.168057 -0.655576 1 Cs d -2 107 0.655358 0.168055 1 Cs d 2 + Vector 380 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= -6.1D-23, -8.8D-23, -1.4D-23, r^2= 1.7D-16 + MO Center= -7.3D-19, -1.9D-17, 1.2D-18, r^2= 1.1D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 325 0.105284 1.530952 1 Cs d 2 321 1.530952 -0.105284 1 Cs d -2 - 320 -0.086733 -1.261200 1 Cs d 2 316 -1.261200 0.086733 1 Cs d -2 - 330 -0.080540 -1.171146 1 Cs d 2 326 -1.171146 0.080540 1 Cs d -2 - 335 0.055351 0.804866 1 Cs d 2 331 0.804866 -0.055351 1 Cs d -2 - 340 -0.038480 -0.559545 1 Cs d 2 336 -0.559545 0.038480 1 Cs d -2 - + 321 -0.743509 1.323053 1 Cs d -2 325 -1.322735 -0.743157 1 Cs d 2 + 316 0.612504 -1.089932 1 Cs d -2 320 1.089670 0.612214 1 Cs d 2 + 326 0.568769 -1.012108 1 Cs d -2 330 1.011864 0.568500 1 Cs d 2 + 331 -0.390884 0.695567 1 Cs d -2 335 -0.695400 -0.390699 1 Cs d 2 + 336 0.271744 -0.483560 1 Cs d -2 340 0.483444 0.271615 1 Cs d 2 + Vector 381 Occ=0.000000D+00 E= 1.654535D+04 - MO Center= 1.6D-14, 2.3D-14, -1.8D-14, r^2= 5.6D-04 + MO Center= 1.3D-14, 6.3D-15, 4.1D-15, r^2= 5.9D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 7.174322 1.399503 1 Cs s 14 -7.054708 -1.376170 1 Cs s - 16 -5.805796 -1.132543 1 Cs s 17 4.428340 0.863841 1 Cs s - 13 3.969793 0.774392 1 Cs s 18 -3.414188 -0.666009 1 Cs s - 19 2.611128 0.509356 1 Cs s 20 -1.917987 -0.374144 1 Cs s - 21 1.320585 0.257608 1 Cs s 22 -0.824209 -0.160779 1 Cs s - + 15 7.309549 -0.000000 1 Cs s 14 -7.187680 0.000000 1 Cs s + 16 -5.915227 0.000000 1 Cs s 17 4.511809 -0.000000 1 Cs s + 13 4.044618 -0.000000 1 Cs s 18 -3.478541 0.000000 1 Cs s + 19 2.660345 -0.000000 1 Cs s 20 -1.954139 0.000000 1 Cs s + 21 1.345476 -0.000000 1 Cs s 22 -0.839744 0.000000 1 Cs s + Vector 382 Occ=0.000000D+00 E= 1.654536D+04 - MO Center= -7.9D-22, -1.5D-23, -8.7D-22, r^2= 4.8D-18 + MO Center= -6.4D-26, 1.4D-25, 9.7D-26, r^2= 7.7D-24 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 233 7.309543 0.009830 1 Cs s 232 -7.187674 -0.009666 1 Cs s - 234 -5.915222 -0.007955 1 Cs s 235 4.511805 0.006067 1 Cs s - 231 4.044614 0.005439 1 Cs s 236 -3.478538 -0.004678 1 Cs s - 237 2.660343 0.003578 1 Cs s 238 -1.954137 -0.002628 1 Cs s - 239 1.345475 0.001809 1 Cs s 240 -0.839744 -0.001129 1 Cs s - + 233 -6.720314 2.875221 1 Cs s 232 6.608269 -2.827283 1 Cs s + 234 5.438391 -2.326762 1 Cs s 235 -4.148104 1.774726 1 Cs s + 231 -3.718574 1.590956 1 Cs s 236 3.198130 -1.368289 1 Cs s + 237 -2.445890 1.046450 1 Cs s 238 1.796613 -0.768663 1 Cs s + 239 -1.237015 0.529245 1 Cs s 240 0.772051 -0.330315 1 Cs s + Vector 383 Occ=0.000000D+00 E= 2.147770D+04 - MO Center= 2.3D-15, 5.7D-17, 8.8D-17, r^2= 1.0D-04 + MO Center= 2.0D-15, -1.2D-14, 1.7D-16, r^2= 1.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 47 -1.563157 0.003048 1 Cs px 48 0.003048 1.563157 1 Cs py - 267 1.563157 -0.003048 1 Cs pz 51 -0.002824 -1.447865 1 Cs py - 50 1.447865 -0.002824 1 Cs px 270 -1.447864 0.002824 1 Cs pz - 54 0.002367 1.213510 1 Cs py 53 -1.213510 0.002367 1 Cs px - 273 1.213510 -0.002367 1 Cs pz 44 1.102699 -0.002150 1 Cs px - + 47 0.722940 1.385939 1 Cs px 48 1.385939 -0.722940 1 Cs py + 267 -0.722940 -1.385939 1 Cs pz 50 -0.669619 -1.283718 1 Cs px + 51 -1.283718 0.669619 1 Cs py 270 0.669619 1.283717 1 Cs pz + 53 0.561232 1.075932 1 Cs px 54 1.075932 -0.561232 1 Cs py + 273 -0.561232 -1.075932 1 Cs pz 44 -0.509984 -0.977684 1 Cs px + Vector 384 Occ=0.000000D+00 E= 2.147770D+04 - MO Center= -1.6D-17, -1.8D-17, 3.2D-17, r^2= 2.9D-05 + MO Center= -1.1D-16, 2.1D-16, 2.8D-15, r^2= 8.3D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 0.837512 -1.319866 1 Cs pz 265 0.837511 -1.319866 1 Cs px - 266 1.319866 0.837511 1 Cs py 52 -0.775740 1.222517 1 Cs pz - 268 -0.775740 1.222517 1 Cs px 269 -1.222517 -0.775740 1 Cs py - 55 0.650177 -1.024637 1 Cs pz 271 0.650176 -1.024637 1 Cs px - 272 1.024637 0.650176 1 Cs py 46 -0.590806 0.931073 1 Cs pz - + 49 -1.428993 -0.633600 1 Cs pz 265 -1.428993 -0.633600 1 Cs px + 266 0.633600 -1.428993 1 Cs py 52 1.323596 0.586868 1 Cs pz + 268 1.323596 0.586868 1 Cs px 269 -0.586868 1.323596 1 Cs py + 55 -1.109355 -0.491876 1 Cs pz 271 -1.109355 -0.491876 1 Cs px + 272 0.491876 -1.109355 1 Cs py 46 1.008055 0.446960 1 Cs pz + Vector 385 Occ=0.000000D+00 E= 2.373715D+04 - MO Center= -7.7D-16, 4.1D-16, 5.5D-17, r^2= 1.4D-04 + MO Center= 3.0D-15, -1.9D-14, 4.7D-15, r^2= 1.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 47 1.432377 1.225582 1 Cs px 48 -1.225578 1.432376 1 Cs py - 50 -1.293023 -1.106347 1 Cs px 51 1.106344 -1.293022 1 Cs py - 44 -1.094446 -0.936439 1 Cs px 45 0.936436 -1.094446 1 Cs py - 53 1.077957 0.922330 1 Cs px 54 -0.922327 1.077956 1 Cs py - 56 -0.880889 -0.753714 1 Cs px 57 0.753712 -0.880889 1 Cs py - + 47 1.625127 -0.955374 1 Cs px 48 0.955380 1.625105 1 Cs py + 50 -1.467021 0.862428 1 Cs px 51 -0.862432 -1.467001 1 Cs py + 44 -1.241722 0.729980 1 Cs px 45 -0.729984 -1.241706 1 Cs py + 53 1.223014 -0.718981 1 Cs px 54 0.718986 1.222998 1 Cs py + 56 -0.999428 0.587540 1 Cs px 57 -0.587544 -0.999414 1 Cs py + Vector 386 Occ=0.000000D+00 E= 2.373715D+04 - MO Center= 1.5D-17, -8.1D-19, -3.7D-16, r^2= 5.6D-05 + MO Center= -3.2D-15, 6.1D-16, -1.1D-14, r^2= 4.5D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -1.192113 1.821318 1 Cs pz 52 1.076134 -1.644124 1 Cs pz - 46 0.910866 -1.391627 1 Cs pz 55 -0.897142 1.370660 1 Cs pz - 58 0.733131 -1.120082 1 Cs pz 265 0.596053 -0.910674 1 Cs px - 266 0.910643 0.596060 1 Cs py 61 -0.580728 0.887240 1 Cs pz - 268 -0.538064 0.822076 1 Cs px 269 -0.822048 -0.538070 1 Cs py - + 49 1.071000 -1.895070 1 Cs pz 52 -0.966804 1.710701 1 Cs pz + 46 -0.818327 1.447979 1 Cs pz 55 0.805997 -1.426163 1 Cs pz + 58 -0.658648 1.165438 1 Cs pz 266 -0.947551 -0.535473 1 Cs py + 265 -0.535527 0.947518 1 Cs px 61 0.521729 -0.923168 1 Cs pz + 269 0.855365 0.483378 1 Cs py 268 0.483426 -0.855336 1 Cs px + Vector 387 Occ=0.000000D+00 E= 2.373715D+04 - MO Center= 5.5D-16, 4.0D-17, -9.4D-17, r^2= 4.6D-05 + MO Center= 1.6D-14, -6.2D-15, -2.9D-15, r^2= 4.6D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 267 -2.176769 -0.002395 1 Cs pz 270 1.964995 0.002162 1 Cs pz - 264 1.663220 0.001830 1 Cs pz 273 -1.638161 -0.001803 1 Cs pz - 276 1.338679 0.001473 1 Cs pz 48 -0.001196 1.088387 1 Cs py - 47 -1.088382 -0.001199 1 Cs px 279 -1.060396 -0.001167 1 Cs pz - 51 0.001080 -0.982500 1 Cs py 50 0.982495 0.001083 1 Cs px - + 267 2.158340 0.282666 1 Cs pz 270 -1.948358 -0.255166 1 Cs pz + 264 -1.649138 -0.215978 1 Cs pz 273 1.624291 0.212724 1 Cs pz + 276 -1.327345 -0.173835 1 Cs pz 48 0.141321 -1.079185 1 Cs py + 47 1.079154 0.141345 1 Cs px 279 1.051418 0.137698 1 Cs pz + 51 -0.127572 0.974193 1 Cs py 50 -0.974165 -0.127593 1 Cs px + Vector 388 Occ=0.000000D+00 E= 2.373715D+04 - MO Center= 1.0D-21, -1.3D-21, -8.1D-22, r^2= 2.2D-14 + MO Center= 1.5D-18, 1.5D-19, -1.6D-18, r^2= 1.5D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 266 1.578839 -1.030067 1 Cs py 265 1.030071 1.578821 1 Cs px - 269 -1.425237 0.929853 1 Cs py 268 -0.929857 -1.425220 1 Cs px - 263 -1.206355 0.787051 1 Cs py 262 -0.787054 -1.206341 1 Cs px - 272 1.188179 -0.775192 1 Cs py 271 0.775196 1.188166 1 Cs px - 275 -0.970962 0.633475 1 Cs py 274 -0.633478 -0.970951 1 Cs px - + 265 -1.512308 -1.125466 1 Cs px 266 -1.125436 1.512329 1 Cs py + 268 1.365178 1.015971 1 Cs px 269 1.015944 -1.365197 1 Cs py + 262 1.155520 0.859943 1 Cs px 263 0.859920 -1.155536 1 Cs py + 271 -1.138110 -0.846986 1 Cs px 272 -0.846964 1.138126 1 Cs py + 274 0.930046 0.692144 1 Cs px 275 0.692126 -0.930059 1 Cs py + Vector 389 Occ=0.000000D+00 E= 4.251447D+04 - MO Center= 1.8D-15, 3.2D-15, -2.3D-15, r^2= 2.1D-04 + MO Center= 4.0D-16, 1.3D-15, 9.5D-18, r^2= 2.1D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 13 5.776168 1.148776 1 Cs s 14 -5.588240 -1.111400 1 Cs s - 15 4.429235 0.880895 1 Cs s 12 -3.449342 -0.686012 1 Cs s - 16 -3.335750 -0.663421 1 Cs s 17 2.525308 0.502238 1 Cs s - 18 -1.961666 -0.390140 1 Cs s 19 1.511764 0.300663 1 Cs s - 20 -1.116399 -0.222032 1 Cs s 21 0.771213 0.153380 1 Cs s - + 13 5.889295 -0.000000 1 Cs s 14 -5.697687 0.000000 1 Cs s + 15 4.515982 -0.000000 1 Cs s 12 -3.516898 0.000000 1 Cs s + 16 -3.401081 0.000000 1 Cs s 17 2.574766 -0.000000 1 Cs s + 18 -2.000086 0.000000 1 Cs s 19 1.541372 -0.000000 1 Cs s + 20 -1.138264 0.000000 1 Cs s 21 0.786318 -0.000000 1 Cs s + Vector 390 Occ=0.000000D+00 E= 4.251447D+04 - MO Center= -3.3D-23, -2.2D-25, -2.9D-23, r^2= 6.9D-20 + MO Center= -8.1D-27, 1.7D-26, 9.1D-27, r^2= 9.4D-25 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 231 5.889295 0.003014 1 Cs s 232 -5.697686 -0.002916 1 Cs s - 233 4.515982 0.002311 1 Cs s 230 -3.516898 -0.001800 1 Cs s - 234 -3.401081 -0.001741 1 Cs s 235 2.574766 0.001318 1 Cs s - 236 -2.000085 -0.001024 1 Cs s 237 1.541372 0.000789 1 Cs s - 238 -1.138264 -0.000583 1 Cs s 239 0.786318 0.000402 1 Cs s - + 231 -4.493323 3.807079 1 Cs s 232 4.347133 -3.683215 1 Cs s + 233 -3.445534 2.919313 1 Cs s 230 2.683268 -2.273465 1 Cs s + 234 2.594904 -2.198596 1 Cs s 235 -1.964455 1.664433 1 Cs s + 236 1.525994 -1.292936 1 Cs s 237 -1.176012 0.996405 1 Cs s + 238 0.868455 -0.735820 1 Cs s 239 -0.599933 0.508308 1 Cs s + Vector 391 Occ=0.000000D+00 E= 5.886767D+04 - MO Center= 1.7D-16, 3.5D-18, 6.9D-18, r^2= 3.0D-05 + MO Center= 6.0D-17, -6.6D-17, 3.8D-18, r^2= 3.0D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 45 -0.004686 -1.077766 1 Cs py 44 1.077766 -0.004686 1 Cs px - 264 -1.077766 0.004686 1 Cs pz 48 0.003924 0.902550 1 Cs py - 47 -0.902550 0.003924 1 Cs px 267 0.902550 -0.003924 1 Cs pz - 42 0.003823 0.879218 1 Cs py 41 -0.879218 0.003823 1 Cs px - 261 0.879218 -0.003823 1 Cs pz 51 -0.003177 -0.730658 1 Cs py - + 45 0.790327 0.732793 1 Cs py 44 -0.732793 0.790327 1 Cs px + 264 0.732793 -0.790327 1 Cs pz 48 -0.661840 -0.613660 1 Cs py + 47 0.613660 -0.661840 1 Cs px 267 -0.613660 0.661840 1 Cs pz + 42 -0.644731 -0.597796 1 Cs py 41 0.597796 -0.644731 1 Cs px + 261 -0.597796 0.644731 1 Cs pz 51 0.535792 0.496788 1 Cs py + Vector 392 Occ=0.000000D+00 E= 5.886767D+04 - MO Center= -9.0D-18, -3.1D-18, 5.9D-17, r^2= 3.0D-05 + MO Center= -4.6D-18, -3.4D-18, 3.8D-17, r^2= 1.8D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 46 -1.066225 0.157376 1 Cs pz 262 -1.066225 0.157376 1 Cs px - 263 -0.157376 -1.066225 1 Cs py 49 0.892884 -0.131791 1 Cs pz - 265 0.892884 -0.131791 1 Cs px 266 0.131791 0.892884 1 Cs py - 43 0.869803 -0.128384 1 Cs pz 259 0.869803 -0.128384 1 Cs px - 260 0.128384 0.869803 1 Cs py 52 -0.722834 0.106691 1 Cs pz - + 46 -0.822947 0.695961 1 Cs pz 263 -0.695961 -0.822947 1 Cs py + 262 -0.822947 0.695961 1 Cs px 49 0.689157 -0.582816 1 Cs pz + 266 0.582816 0.689157 1 Cs py 265 0.689157 -0.582816 1 Cs px + 43 0.671342 -0.567749 1 Cs pz 260 0.567749 0.671342 1 Cs py + 259 0.671342 -0.567749 1 Cs px 52 -0.557906 0.471818 1 Cs pz + Vector 393 Occ=0.000000D+00 E= 6.899371D+04 - MO Center= -3.3D-17, 7.8D-18, 9.6D-18, r^2= 4.0D-05 + MO Center= 3.1D-17, -6.1D-17, 4.9D-19, r^2= 4.0D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 45 0.822009 -0.967301 1 Cs py 44 -0.967294 -0.822008 1 Cs px - 42 -0.755634 0.889194 1 Cs py 41 0.889188 0.755633 1 Cs px - 48 -0.666310 0.784082 1 Cs py 47 0.784076 0.666309 1 Cs px - 51 0.537200 -0.632152 1 Cs py 50 -0.632147 -0.537200 1 Cs px - 54 -0.444727 0.523334 1 Cs py 53 0.523330 0.444726 1 Cs px - + 45 -1.209428 0.386816 1 Cs py 44 0.388878 1.207944 1 Cs px + 42 1.111771 -0.355582 1 Cs py 41 -0.357477 -1.110406 1 Cs px + 48 0.980347 -0.313548 1 Cs py 47 -0.315219 -0.979144 1 Cs px + 51 -0.790387 0.252793 1 Cs py 50 0.254140 0.789417 1 Cs px + 54 0.654330 -0.209277 1 Cs py 53 -0.210392 -0.653527 1 Cs px + Vector 394 Occ=0.000000D+00 E= 6.899371D+04 - MO Center= -6.7D-18, -7.1D-18, -1.5D-16, r^2= 5.4D-05 + MO Center= -6.7D-18, -6.7D-18, 5.8D-17, r^2= 5.3D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 46 1.463897 -0.074080 1 Cs pz 43 -1.345692 0.068098 1 Cs pz - 49 -1.186617 0.060048 1 Cs pz 52 0.956688 -0.048413 1 Cs pz - 55 -0.792004 0.040079 1 Cs pz 262 -0.731994 0.037039 1 Cs px - 263 -0.037041 -0.731903 1 Cs py 259 0.672887 -0.034049 1 Cs px - 260 0.034050 0.672804 1 Cs py 58 0.655554 -0.033174 1 Cs pz - + 46 1.456459 -0.164894 1 Cs pz 43 -1.338855 0.151579 1 Cs pz + 49 -1.180588 0.133661 1 Cs pz 52 0.951827 -0.107762 1 Cs pz + 55 -0.787980 0.089211 1 Cs pz 263 -0.082425 -0.729418 1 Cs py + 262 -0.727042 0.082469 1 Cs px 260 0.075769 0.670519 1 Cs py + 259 0.668335 -0.075810 1 Cs px 58 0.652224 -0.073842 1 Cs pz + Vector 395 Occ=0.000000D+00 E= 6.899371D+04 - MO Center= 2.8D-17, 2.5D-18, -7.3D-18, r^2= 1.3D-05 + MO Center= 9.7D-18, -7.8D-18, 1.1D-19, r^2= 1.3D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 264 1.465763 0.004577 1 Cs pz 261 -1.347407 -0.004208 1 Cs pz - 267 -1.188129 -0.003710 1 Cs pz 270 0.957907 0.002991 1 Cs pz - 273 -0.793014 -0.002476 1 Cs pz 44 0.732887 0.002292 1 Cs px - 45 0.002285 -0.732876 1 Cs py 41 -0.673708 -0.002107 1 Cs px - 42 -0.002100 0.673699 1 Cs py 276 0.656390 0.002050 1 Cs pz - + 264 1.189779 -0.856093 1 Cs pz 261 -1.093707 0.786966 1 Cs pz + 267 -0.964420 0.693938 1 Cs pz 270 0.777546 -0.559475 1 Cs pz + 273 -0.643699 0.463167 1 Cs pz 44 0.594219 -0.430137 1 Cs px + 45 -0.425956 -0.595559 1 Cs py 41 -0.546238 0.395404 1 Cs px + 42 0.391562 0.547469 1 Cs py 276 0.532800 -0.383371 1 Cs pz + Vector 396 Occ=0.000000D+00 E= 6.899371D+04 - MO Center= 4.9D-23, -1.2D-22, -9.5D-22, r^2= 6.9D-14 + MO Center= -1.3D-20, 2.7D-20, 2.9D-20, r^2= 1.2D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 263 -0.064610 1.267775 1 Cs py 262 -1.267723 -0.064610 1 Cs px - 260 0.059393 -1.165406 1 Cs py 259 1.165358 0.059393 1 Cs px - 266 0.052372 -1.027643 1 Cs py 265 1.027600 0.052372 1 Cs px - 269 -0.042224 0.828518 1 Cs py 268 -0.828484 -0.042224 1 Cs px - 272 0.034955 -0.685897 1 Cs py 271 0.685869 0.034956 1 Cs px - + 262 -1.269843 -0.024286 1 Cs px 263 -0.024440 1.268475 1 Cs py + 259 1.167307 0.022325 1 Cs px 260 0.022467 -1.166049 1 Cs py + 265 1.029319 0.019686 1 Cs px 266 0.019811 -1.028210 1 Cs py + 268 -0.829869 -0.015872 1 Cs px 269 -0.015972 0.828975 1 Cs py + 271 0.687016 0.013139 1 Cs px 272 0.013223 -0.686276 1 Cs py + Vector 397 Occ=0.000000D+00 E= 1.079688D+05 - MO Center= 2.0D-16, 4.1D-16, -2.5D-16, r^2= 7.4D-05 + MO Center= -1.4D-16, 6.5D-16, -3.6D-16, r^2= 7.7D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 12 -4.656740 -0.917902 1 Cs s 13 4.319080 0.851345 1 Cs s - 14 -3.348094 -0.659952 1 Cs s 11 2.906592 0.572926 1 Cs s - 15 2.512668 0.495279 1 Cs s 16 -1.890657 -0.372672 1 Cs s - 17 1.444282 0.284686 1 Cs s 18 -1.130459 -0.222828 1 Cs s - 19 0.875392 0.172551 1 Cs s 20 -0.648305 -0.127789 1 Cs s - + 12 -4.746342 -0.000000 1 Cs s 13 4.402185 -0.000000 1 Cs s + 14 -3.412517 0.000000 1 Cs s 11 2.962519 0.000000 1 Cs s + 15 2.561016 -0.000000 1 Cs s 16 -1.927036 -0.000000 1 Cs s + 17 1.472073 0.000000 1 Cs s 18 -1.152211 -0.000000 1 Cs s + 19 0.892236 0.000000 1 Cs s 20 -0.660779 -0.000000 1 Cs s + Vector 398 Occ=0.000000D+00 E= 1.079688D+05 - MO Center= -5.2D-23, -3.1D-26, -5.1D-23, r^2= 2.0D-18 + MO Center= -3.2D-28, -1.4D-28, -2.1D-28, r^2= 2.8D-26 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 230 -4.746342 -0.001096 1 Cs s 231 4.402185 0.001017 1 Cs s - 232 -3.412517 -0.000788 1 Cs s 229 2.962519 0.000684 1 Cs s - 233 2.561016 0.000592 1 Cs s 234 -1.927036 -0.000445 1 Cs s - 235 1.472073 0.000340 1 Cs s 236 -1.152211 -0.000266 1 Cs s - 237 0.892236 0.000206 1 Cs s 238 -0.660779 -0.000153 1 Cs s - + 230 -1.587738 -4.472902 1 Cs s 231 1.472611 4.148572 1 Cs s + 232 -1.141549 -3.215919 1 Cs s 229 0.991016 2.791846 1 Cs s + 233 0.856706 2.413474 1 Cs s 234 -0.644629 -1.816018 1 Cs s + 235 0.492435 1.387266 1 Cs s 236 -0.385435 -1.085831 1 Cs s + 237 0.298469 0.840834 1 Cs s 238 -0.221043 -0.622711 1 Cs s + Vector 399 Occ=0.000000D+00 E= 1.689389D+05 - MO Center= 6.5D-18, 1.9D-19, -2.6D-19, r^2= 7.9D-06 + MO Center= -2.3D-17, -3.0D-17, 6.1D-19, r^2= 7.9D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 41 0.754279 -0.000268 1 Cs px 42 -0.000268 -0.754279 1 Cs py - 261 -0.754279 0.000268 1 Cs pz 38 -0.722997 0.000257 1 Cs px - 39 0.000257 0.722997 1 Cs py 258 0.722997 -0.000257 1 Cs pz - 44 -0.550403 0.000196 1 Cs px 45 0.000196 0.550403 1 Cs py - 264 0.550403 -0.000196 1 Cs pz 48 -0.000147 -0.414788 1 Cs py - + 41 -0.443258 -0.610294 1 Cs px 42 -0.610294 0.443258 1 Cs py + 261 0.443258 0.610294 1 Cs pz 38 0.424875 0.584984 1 Cs px + 39 0.584984 -0.424875 1 Cs py 258 -0.424875 -0.584984 1 Cs pz + 45 0.445336 -0.323449 1 Cs py 44 0.323449 0.445336 1 Cs px + 264 -0.323449 -0.445336 1 Cs pz 48 -0.335609 0.243754 1 Cs py + Vector 400 Occ=0.000000D+00 E= 1.689389D+05 - MO Center= -4.0D-19, 8.5D-20, 3.4D-18, r^2= 2.8D-06 + MO Center= -6.4D-20, -9.0D-19, 7.6D-18, r^2= 2.5D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 43 -0.452190 -0.603705 1 Cs pz 259 -0.452190 -0.603705 1 Cs px - 260 0.603705 -0.452190 1 Cs py 40 0.433437 0.578669 1 Cs pz - 256 0.433437 0.578669 1 Cs px 257 -0.578669 0.433437 1 Cs py - 46 0.329967 0.440528 1 Cs pz 262 0.329967 0.440528 1 Cs px - 263 -0.440528 0.329967 1 Cs py 49 -0.248666 -0.331986 1 Cs pz - + 43 0.427114 0.621699 1 Cs pz 260 -0.621699 0.427114 1 Cs py + 259 0.427114 0.621699 1 Cs px 40 -0.409401 -0.595917 1 Cs pz + 257 0.595917 -0.409401 1 Cs py 256 -0.409401 -0.595917 1 Cs px + 46 -0.311668 -0.453658 1 Cs pz 263 0.453658 -0.311668 1 Cs py + 262 -0.311668 -0.453658 1 Cs px 49 0.234876 0.341881 1 Cs pz + Vector 401 Occ=0.000000D+00 E= 2.183295D+05 - MO Center= -4.7D-18, 5.5D-18, 2.4D-18, r^2= 9.7D-06 + MO Center= -1.1D-17, -1.2D-16, 3.1D-18, r^2= 9.7D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 38 -0.658533 -0.721450 1 Cs px 39 0.721442 -0.658539 1 Cs py - 41 0.570450 0.624951 1 Cs px 42 -0.624945 0.570455 1 Cs py - 44 -0.398505 -0.436579 1 Cs px 45 0.436574 -0.398509 1 Cs py - 47 0.299612 0.328237 1 Cs px 48 -0.328234 0.299615 1 Cs py - 50 -0.243407 -0.266662 1 Cs px 51 0.266659 -0.243409 1 Cs py - + 39 -0.914922 -0.342182 1 Cs py 38 -0.342178 0.914905 1 Cs px + 42 0.792545 0.296413 1 Cs py 41 0.296410 -0.792530 1 Cs px + 45 -0.553657 -0.207069 1 Cs py 44 -0.207066 0.553646 1 Cs px + 48 0.416261 0.155682 1 Cs py 47 0.155681 -0.416253 1 Cs px + 51 -0.338173 -0.126477 1 Cs py 50 -0.126476 0.338167 1 Cs px + Vector 402 Occ=0.000000D+00 E= 2.183295D+05 - MO Center= -3.4D-19, -3.1D-19, -7.9D-18, r^2= 5.4D-06 + MO Center= 2.5D-18, -4.3D-18, 5.3D-17, r^2= 1.3D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 40 0.730225 0.859637 1 Cs pz 43 -0.632553 -0.744655 1 Cs pz - 46 0.441889 0.520202 1 Cs pz 256 -0.364959 -0.430184 1 Cs px - 257 0.429453 -0.365266 1 Cs py 49 -0.332230 -0.391108 1 Cs pz - 259 0.316144 0.372644 1 Cs px 260 -0.372011 0.316409 1 Cs py - 52 0.269906 0.317739 1 Cs pz 55 -0.226876 -0.267084 1 Cs pz - + 40 -1.120816 -0.126397 1 Cs pz 43 0.970900 0.109490 1 Cs pz + 46 -0.678252 -0.076488 1 Cs pz 257 -0.063201 0.560408 1 Cs py + 256 0.560408 0.063196 1 Cs px 49 0.509937 0.057507 1 Cs pz + 260 0.054747 -0.485450 1 Cs py 259 -0.485450 -0.054743 1 Cs px + 52 -0.414276 -0.046719 1 Cs pz 55 0.348230 0.039271 1 Cs pz + Vector 403 Occ=0.000000D+00 E= 2.183295D+05 - MO Center= 3.8D-19, 1.4D-19, -8.1D-19, r^2= 3.2D-06 + MO Center= 9.4D-19, -2.4D-17, 1.2D-18, r^2= 3.2D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 258 1.127920 -0.000118 1 Cs pz 261 -0.977053 0.000102 1 Cs pz - 264 0.682551 -0.000071 1 Cs pz 39 -0.000067 -0.563962 1 Cs py - 38 0.563959 -0.000051 1 Cs px 267 -0.513169 0.000054 1 Cs pz - 42 0.000058 0.488528 1 Cs py 41 -0.488525 0.000044 1 Cs px - 270 0.416902 -0.000044 1 Cs pz 273 -0.350437 0.000037 1 Cs pz - + 258 -0.273211 1.094331 1 Cs pz 261 0.236667 -0.947957 1 Cs pz + 264 -0.165331 0.662225 1 Cs pz 38 -0.136611 0.547180 1 Cs px + 39 0.547151 0.136600 1 Cs py 267 0.124303 -0.497887 1 Cs pz + 41 0.118339 -0.473991 1 Cs px 42 -0.473966 -0.118328 1 Cs py + 270 -0.100984 0.404486 1 Cs pz 273 0.084885 -0.340002 1 Cs pz + Vector 404 Occ=0.000000D+00 E= 2.183295D+05 - MO Center= 2.6D-21, -1.8D-22, 8.1D-22, r^2= 3.4D-12 + MO Center= 5.6D-23, -5.2D-23, 3.9D-23, r^2= 7.8D-16 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 257 -0.744883 -0.632064 1 Cs py 256 0.632242 -0.744460 1 Cs px - 260 0.645250 0.547522 1 Cs py 259 -0.547675 0.644884 1 Cs px - 263 -0.450759 -0.382488 1 Cs py 262 0.382595 -0.450503 1 Cs px - 266 0.338898 0.287570 1 Cs py 265 -0.287650 0.338706 1 Cs px - 269 -0.275323 -0.233623 1 Cs py 268 0.233689 -0.275167 1 Cs px - + 256 0.935369 -0.281494 1 Cs px 257 -0.281492 -0.935369 1 Cs py + 259 -0.810257 0.243843 1 Cs px 260 0.243840 0.810257 1 Cs py + 262 0.566030 -0.170344 1 Cs px 263 -0.170342 -0.566030 1 Cs py + 265 -0.425564 0.128071 1 Cs px 266 0.128070 0.425564 1 Cs py + 268 0.345731 -0.104046 1 Cs px 269 -0.104045 -0.345731 1 Cs py + Vector 405 Occ=0.000000D+00 E= 2.711639D+05 - MO Center= 1.9D-17, 4.8D-17, -2.2D-17, r^2= 2.4D-05 + MO Center= -2.8D-17, 8.2D-17, -6.1D-17, r^2= 2.7D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 -3.591320 -1.168091 1 Cs s 12 3.198010 1.040165 1 Cs s - 13 -2.422407 -0.787897 1 Cs s 10 2.327131 0.756909 1 Cs s - 14 1.799972 0.585448 1 Cs s 15 -1.355729 -0.440956 1 Cs s - 16 1.030158 0.335063 1 Cs s 17 -0.792776 -0.257854 1 Cs s - 18 0.623287 0.202726 1 Cs s 19 -0.483857 -0.157376 1 Cs s - + 11 3.776508 0.000000 1 Cs s 12 -3.362917 -0.000000 1 Cs s + 13 2.547320 0.000000 1 Cs s 10 -2.447131 -0.000000 1 Cs s + 14 -1.892788 -0.000000 1 Cs s 15 1.425638 0.000000 1 Cs s + 16 -1.083278 -0.000000 1 Cs s 17 0.833656 0.000000 1 Cs s + 18 -0.655427 -0.000000 1 Cs s 19 0.508807 0.000000 1 Cs s + Vector 406 Occ=0.000000D+00 E= 2.711639D+05 - MO Center= 3.2D-22, -5.7D-24, -1.3D-22, r^2= 9.6D-16 + MO Center= 6.6D-28, 4.0D-28, 2.7D-28, r^2= 5.0D-27 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 229 3.776508 0.000414 1 Cs s 230 -3.362917 -0.000369 1 Cs s - 231 2.547320 0.000279 1 Cs s 228 -2.447131 -0.000268 1 Cs s - 232 -1.892788 -0.000208 1 Cs s 233 1.425638 0.000156 1 Cs s - 234 -1.083278 -0.000119 1 Cs s 235 0.833656 0.000091 1 Cs s - 236 -0.655427 -0.000072 1 Cs s 237 0.508807 0.000056 1 Cs s - + 229 -2.717103 -2.622854 1 Cs s 230 2.419535 2.335608 1 Cs s + 231 -1.832733 -1.769160 1 Cs s 228 1.760649 1.699577 1 Cs s + 232 1.361814 1.314576 1 Cs s 233 -1.025711 -0.990132 1 Cs s + 234 0.779392 0.752357 1 Cs s 235 -0.599795 -0.578989 1 Cs s + 236 0.471563 0.455206 1 Cs s 237 -0.366074 -0.353376 1 Cs s + Vector 407 Occ=0.000000D+00 E= 5.050286D+05 - MO Center= -6.9D-20, 2.3D-20, -2.1D-19, r^2= 1.7D-06 + MO Center= -2.1D-17, -2.0D-16, 6.4D-17, r^2= 1.7D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 0.635950 0.000151 1 Cs px 36 0.000151 -0.635950 1 Cs py - 255 -0.635950 -0.000151 1 Cs pz 38 -0.555075 -0.000131 1 Cs px - 39 -0.000131 0.555075 1 Cs py 258 0.555075 0.000131 1 Cs pz - 41 0.341436 0.000081 1 Cs px 42 0.000081 -0.341436 1 Cs py - 261 -0.341436 -0.000081 1 Cs pz 44 -0.228348 -0.000054 1 Cs px - + 36 -0.600168 0.063621 1 Cs py 35 -0.063621 -0.600168 1 Cs px + 255 0.063621 0.600168 1 Cs pz 39 0.523843 -0.055530 1 Cs py + 38 0.055530 0.523843 1 Cs px 258 -0.055530 -0.523843 1 Cs pz + 42 -0.322224 0.034158 1 Cs py 41 -0.034158 -0.322224 1 Cs px + 261 0.034158 0.322224 1 Cs pz 45 0.215500 -0.022844 1 Cs py + Vector 408 Occ=0.000000D+00 E= 5.050286D+05 - MO Center= 3.4D-20, -3.5D-20, -2.3D-19, r^2= 2.1D-07 + MO Center= 1.9D-19, -5.6D-19, -5.3D-19, r^2= 1.7D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.221713 0.596050 1 Cs pz 253 0.221713 0.596050 1 Cs px - 254 -0.596050 0.221713 1 Cs py 40 -0.193518 -0.520249 1 Cs pz - 256 -0.193518 -0.520249 1 Cs px 257 0.520249 -0.193518 1 Cs py - 43 0.119036 0.320014 1 Cs pz 259 0.119036 0.320014 1 Cs px - 260 -0.320014 0.119036 1 Cs py 46 -0.079610 -0.214021 1 Cs pz - + 37 -0.597398 0.085818 1 Cs pz 254 -0.085818 -0.597398 1 Cs py + 253 -0.597398 0.085818 1 Cs px 40 0.521426 -0.074905 1 Cs pz + 257 0.074905 0.521426 1 Cs py 256 0.521426 -0.074905 1 Cs px + 43 -0.320737 0.046075 1 Cs pz 260 -0.046075 -0.320737 1 Cs py + 259 -0.320737 0.046075 1 Cs px 46 0.214505 -0.030814 1 Cs pz + Vector 409 Occ=0.000000D+00 E= 6.687644D+05 - MO Center= 3.1D-18, 6.6D-18, -2.8D-18, r^2= 8.7D-06 + MO Center= -1.1D-18, 1.2D-17, -9.0D-18, r^2= 8.7D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 10 -2.982667 -0.190818 1 Cs s 11 2.541205 0.162575 1 Cs s - 9 2.001102 0.128022 1 Cs s 12 -1.870518 -0.119668 1 Cs s - 13 1.369990 0.087646 1 Cs s 14 -1.024839 -0.065565 1 Cs s - 15 0.779862 0.049892 1 Cs s 16 -0.596762 -0.038178 1 Cs s - 17 0.461142 0.029502 1 Cs s 18 -0.363363 -0.023246 1 Cs s - + 10 -2.988765 -0.000000 1 Cs s 11 2.546400 0.000000 1 Cs s + 9 2.005193 0.000000 1 Cs s 12 -1.874342 -0.000000 1 Cs s + 13 1.372791 0.000000 1 Cs s 14 -1.026934 -0.000000 1 Cs s + 15 0.781456 0.000000 1 Cs s 16 -0.597982 -0.000000 1 Cs s + 17 0.462084 0.000000 1 Cs s 18 -0.364106 -0.000000 1 Cs s + Vector 410 Occ=0.000000D+00 E= 6.687644D+05 - MO Center= -2.2D-23, 3.4D-25, -1.2D-23, r^2= 1.3D-16 + MO Center= -2.9D-25, -1.1D-25, 5.0D-25, r^2= 6.0D-20 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 228 2.988765 0.000162 1 Cs s 229 -2.546400 -0.000138 1 Cs s - 227 -2.005193 -0.000108 1 Cs s 230 1.874342 0.000101 1 Cs s - 231 -1.372791 -0.000074 1 Cs s 232 1.026934 0.000056 1 Cs s - 233 -0.781456 -0.000042 1 Cs s 234 0.597982 0.000032 1 Cs s - 235 -0.462084 -0.000025 1 Cs s 236 0.364106 0.000020 1 Cs s - + 228 2.197161 2.026129 1 Cs s 229 -1.871961 -1.726243 1 Cs s + 227 -1.474098 -1.359351 1 Cs s 230 1.377904 1.270644 1 Cs s + 231 -1.009194 -0.930636 1 Cs s 232 0.754941 0.696174 1 Cs s + 233 -0.574480 -0.529761 1 Cs s 234 0.439601 0.405381 1 Cs s + 235 -0.339697 -0.313254 1 Cs s 236 0.267669 0.246833 1 Cs s + Vector 411 Occ=0.000000D+00 E= 7.435935D+05 - MO Center= -7.9D-19, -1.4D-19, -3.3D-19, r^2= 1.8D-06 + MO Center= 2.8D-16, -3.2D-16, 2.1D-16, r^2= 1.6D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.748502 0.404006 1 Cs px 36 -0.403960 -0.748435 1 Cs py - 38 0.497384 -0.268465 1 Cs px 39 0.268434 0.497340 1 Cs py - 41 -0.288489 0.155713 1 Cs px 42 -0.155695 -0.288464 1 Cs py - 44 0.192813 -0.104071 1 Cs px 45 0.104059 0.192795 1 Cs py - 47 -0.147296 0.079504 1 Cs px 48 -0.079495 -0.147283 1 Cs py - + 35 0.473263 0.635073 1 Cs px 36 -0.545082 0.558697 1 Cs py + 38 -0.314486 -0.422010 1 Cs px 39 0.362211 -0.371258 1 Cs py + 37 0.355573 0.001332 1 Cs pz 41 0.182406 0.244771 1 Cs px + 42 -0.210087 0.215334 1 Cs py 40 -0.236281 -0.000885 1 Cs pz + 254 -0.014349 -0.226590 1 Cs py 44 -0.121912 -0.163594 1 Cs px + Vector 412 Occ=0.000000D+00 E= 7.435935D+05 - MO Center= 1.2D-19, -1.2D-19, -9.2D-19, r^2= 3.9D-07 + MO Center= -5.0D-17, 5.7D-17, 2.8D-16, r^2= 2.3D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.398106 -0.897803 1 Cs pz 40 -0.264544 0.596596 1 Cs pz - 254 -0.450159 -0.198440 1 Cs py 253 -0.199666 0.447644 1 Cs px - 43 0.153439 -0.346033 1 Cs pz 257 0.299134 0.131865 1 Cs py - 256 0.132679 -0.297462 1 Cs px 46 -0.102551 0.231272 1 Cs pz - 49 0.078343 -0.176677 1 Cs pz 260 -0.173501 -0.076483 1 Cs py - + 37 -0.911367 -0.003534 1 Cs pz 40 0.605610 0.002349 1 Cs pz + 254 0.000690 0.463656 1 Cs py 253 0.447711 0.004225 1 Cs px + 43 -0.351261 -0.001362 1 Cs pz 36 -0.251032 0.194319 1 Cs py + 35 0.220486 0.223463 1 Cs px 257 -0.000459 -0.308103 1 Cs py + 256 -0.297507 -0.002807 1 Cs px 46 0.234766 0.000910 1 Cs pz + Vector 413 Occ=0.000000D+00 E= 7.435935D+05 - MO Center= 1.0D-19, 1.2D-20, -9.8D-20, r^2= 6.0D-07 + MO Center= 1.7D-16, -1.8D-16, 2.4D-17, r^2= 8.3D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 255 -0.982109 0.000010 1 Cs pz 258 0.652618 -0.000007 1 Cs pz - 36 -0.000003 0.491124 1 Cs py 35 -0.490985 0.000013 1 Cs px - 261 -0.378527 0.000004 1 Cs pz 39 0.000002 -0.326355 1 Cs py - 38 0.326263 -0.000009 1 Cs px 264 0.252989 -0.000003 1 Cs pz - 267 -0.193268 0.000002 1 Cs pz 42 -0.000001 0.189290 1 Cs py - + 255 0.669953 -0.706005 1 Cs pz 258 -0.445188 0.469145 1 Cs pz + 36 -0.419635 -0.276681 1 Cs py 35 0.393272 -0.286369 1 Cs px + 261 0.258215 -0.272110 1 Cs pz 39 0.278851 0.183856 1 Cs py + 38 -0.261332 0.190294 1 Cs px 264 -0.172578 0.181865 1 Cs pz + 42 -0.161737 -0.106639 1 Cs py 267 0.131839 -0.138934 1 Cs pz + Vector 414 Occ=0.000000D+00 E= 7.435935D+05 - MO Center= 1.9D-22, 1.9D-23, -1.1D-22, r^2= 3.7D-12 + MO Center= -2.4D-18, 2.3D-18, 7.3D-18, r^2= 4.7D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 253 0.344312 0.778290 1 Cs px 254 0.776840 -0.345019 1 Cs py - 256 -0.228798 -0.517179 1 Cs px 257 -0.516216 0.229268 1 Cs py - 259 0.132706 0.299970 1 Cs px 260 0.299411 -0.132978 1 Cs py - 262 -0.088694 -0.200486 1 Cs px 263 -0.200113 0.088876 1 Cs py - 265 0.067757 0.153158 1 Cs px 266 0.152873 -0.067896 1 Cs py - - Vector 415 Occ=0.000000D+00 E= 1.609340D+06 - MO Center= 1.9D-18, 2.3D-18, -6.6D-19, r^2= 2.6D-06 + 253 -0.825994 0.249568 1 Cs px 254 0.249684 0.796713 1 Cs py + 256 0.548879 -0.165840 1 Cs px 257 -0.165917 -0.529421 1 Cs py + 259 -0.318356 0.096189 1 Cs px 260 0.096234 0.307071 1 Cs py + 262 0.212774 -0.064288 1 Cs px 263 -0.064318 -0.205232 1 Cs py + 265 -0.162546 0.049112 1 Cs px 266 0.049135 0.156784 1 Cs py + + Vector 415 Occ=0.000000D+00 E= 1.609339D+06 + MO Center= -4.3D-19, 3.4D-18, -4.4D-18, r^2= 2.7D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 2.361514 0.118198 1 Cs s 10 -1.917094 -0.095954 1 Cs s - 8 -1.648152 -0.082493 1 Cs s 11 1.358673 0.068004 1 Cs s - 12 -0.972698 -0.048685 1 Cs s 13 0.718855 0.035980 1 Cs s - 14 -0.543466 -0.027201 1 Cs s 15 0.416369 0.020840 1 Cs s - 16 -0.319817 -0.016007 1 Cs s 17 0.247635 0.012395 1 Cs s - - Vector 416 Occ=0.000000D+00 E= 1.609340D+06 - MO Center= -1.5D-22, 1.4D-22, 1.3D-22, r^2= 2.3D-14 + 9 2.364470 0.000000 1 Cs s 10 -1.919494 -0.000000 1 Cs s + 8 -1.650215 -0.000000 1 Cs s 11 1.360374 0.000000 1 Cs s + 12 -0.973916 -0.000000 1 Cs s 13 0.719755 0.000000 1 Cs s + 14 -0.544146 -0.000000 1 Cs s 15 0.416890 0.000000 1 Cs s + 16 -0.320217 -0.000000 1 Cs s 17 0.247945 0.000000 1 Cs s + + Vector 416 Occ=0.000000D+00 E= 1.609339D+06 + MO Center= -1.7D-22, 1.4D-22, -6.1D-22, r^2= 6.8D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 227 2.364471 0.000061 1 Cs s 228 -1.919494 -0.000049 1 Cs s - 226 -1.650215 -0.000042 1 Cs s 229 1.360374 0.000035 1 Cs s - 230 -0.973916 -0.000025 1 Cs s 231 0.719755 0.000019 1 Cs s - 232 -0.544146 -0.000014 1 Cs s 233 0.416890 0.000011 1 Cs s - 234 -0.320217 -0.000008 1 Cs s 235 0.247945 0.000006 1 Cs s - + 227 -1.648417 -1.695122 1 Cs s 228 1.338197 1.376112 1 Cs s + 226 1.150466 1.183062 1 Cs s 229 -0.948400 -0.975271 1 Cs s + 230 0.678977 0.698214 1 Cs s 231 -0.501785 -0.516002 1 Cs s + 232 0.379358 0.390106 1 Cs s 233 -0.290639 -0.298874 1 Cs s + 234 0.223243 0.229568 1 Cs s 235 -0.172858 -0.177755 1 Cs s + Vector 417 Occ=0.000000D+00 E= 1.731542D+06 - MO Center= -1.5D-18, 2.0D-20, -6.6D-20, r^2= 2.7D-07 + MO Center= -5.2D-17, -4.6D-18, 3.5D-17, r^2= 2.7D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 33 -0.000022 0.620358 1 Cs py 32 -0.620358 -0.000022 1 Cs px - 252 0.620358 0.000022 1 Cs pz 255 -0.395538 -0.000014 1 Cs pz - 36 0.000014 -0.395538 1 Cs py 35 0.395538 0.000014 1 Cs px - 258 0.200126 0.000007 1 Cs pz 39 -0.000007 0.200126 1 Cs py - 38 -0.200126 -0.000007 1 Cs px 261 -0.114069 -0.000004 1 Cs pz - + 32 -0.510016 -0.044482 1 Cs px 33 -0.044482 0.510016 1 Cs py + 252 0.510016 0.044482 1 Cs pz 34 0.350625 -0.000314 1 Cs pz + 251 0.000314 0.350625 1 Cs py 250 0.350625 -0.000314 1 Cs px + 255 -0.325184 -0.028362 1 Cs pz 35 0.325184 0.028362 1 Cs px + 36 0.028362 -0.325184 1 Cs py 254 -0.000200 -0.223557 1 Cs py + Vector 418 Occ=0.000000D+00 E= 1.731542D+06 - MO Center= 9.6D-20, -1.6D-19, -1.3D-18, r^2= 2.2D-07 + MO Center= 6.5D-19, 1.3D-19, 9.2D-19, r^2= 2.7D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -0.556535 -0.274066 1 Cs pz 251 0.274066 -0.556535 1 Cs py - 250 -0.556535 -0.274066 1 Cs px 254 -0.174744 0.354845 1 Cs py - 253 0.354845 0.174744 1 Cs px 37 0.354845 0.174744 1 Cs pz - 257 0.088413 -0.179537 1 Cs py 256 -0.179537 -0.088413 1 Cs px - 40 -0.179537 -0.088413 1 Cs pz 259 0.102334 0.050394 1 Cs px - + 34 -0.511952 0.000445 1 Cs pz 251 -0.000445 -0.511952 1 Cs py + 250 -0.511952 0.000445 1 Cs px 33 -0.030474 0.349298 1 Cs py + 32 -0.349298 -0.030474 1 Cs px 252 0.349298 0.030474 1 Cs pz + 254 0.000284 0.326419 1 Cs py 253 0.326419 -0.000284 1 Cs px + 37 0.326419 -0.000284 1 Cs pz 255 -0.222712 -0.019430 1 Cs pz + Vector 419 Occ=0.000000D+00 E= 2.752308D+06 - MO Center= 3.0D-20, 3.2D-19, 7.6D-20, r^2= 2.2D-07 + MO Center= 1.0D-18, -1.6D-18, 2.7D-20, r^2= 1.8D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 33 -0.691828 -0.336859 1 Cs py 32 -0.336629 0.691904 1 Cs px - 36 0.316389 0.154054 1 Cs py 35 0.153948 -0.316424 1 Cs px - 39 -0.149072 -0.072585 1 Cs py 38 -0.072535 0.149088 1 Cs px - 42 0.084772 0.041276 1 Cs py 41 0.041248 -0.084781 1 Cs px - 45 -0.057774 -0.028131 1 Cs py 44 -0.028112 0.057780 1 Cs px - + 32 0.348394 0.727249 1 Cs px 33 -0.608363 0.216579 1 Cs py + 35 -0.159329 -0.332588 1 Cs px 36 0.278218 -0.099047 1 Cs py + 251 -0.000168 -0.221702 1 Cs py 250 0.187112 -0.000736 1 Cs px + 252 0.131815 0.118886 1 Cs pz 38 0.075070 0.156704 1 Cs px + 39 -0.131087 0.046667 1 Cs py 254 0.000077 0.101390 1 Cs py + Vector 420 Occ=0.000000D+00 E= 2.752308D+06 - MO Center= 8.6D-20, -1.9D-19, -2.6D-19, r^2= 2.2D-07 + MO Center= -1.2D-20, -1.4D-19, -2.4D-18, r^2= 2.9D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.784483 0.416977 1 Cs pz 251 0.206016 -0.398369 1 Cs py - 250 -0.386114 -0.210961 1 Cs px 37 -0.358762 -0.190693 1 Cs pz - 254 -0.094216 0.182183 1 Cs py 253 0.176579 0.096478 1 Cs px - 40 0.169037 0.089848 1 Cs pz 43 -0.096125 -0.051094 1 Cs pz - 257 0.044391 -0.085839 1 Cs py 256 -0.083198 -0.045457 1 Cs px - + 34 -0.886361 0.000083 1 Cs pz 250 0.488783 -0.000331 1 Cs px + 37 0.405353 -0.000038 1 Cs pz 251 -0.000248 0.397578 1 Cs py + 253 -0.223532 0.000151 1 Cs px 40 -0.190989 0.000018 1 Cs pz + 254 0.000113 -0.181821 1 Cs py 43 0.108609 -0.000010 1 Cs pz + 256 0.105321 -0.000071 1 Cs px 257 -0.000053 0.085668 1 Cs py + Vector 421 Occ=0.000000D+00 E= 2.752308D+06 - MO Center= -6.2D-20, 6.4D-21, -7.1D-21, r^2= 7.2D-08 + MO Center= -4.0D-19, -6.3D-19, -1.3D-19, r^2= 9.8D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 252 -0.888251 -0.000392 1 Cs pz 32 -0.444160 0.000009 1 Cs px - 33 -0.000402 0.444091 1 Cs py 255 0.406218 0.000179 1 Cs pz - 35 0.203124 -0.000004 1 Cs px 36 0.000184 -0.203093 1 Cs py - 258 -0.191396 -0.000085 1 Cs pz 261 0.108840 0.000048 1 Cs pz - 38 -0.095705 0.000002 1 Cs px 39 -0.000087 0.095691 1 Cs py - + 252 0.638475 0.571968 1 Cs pz 33 0.453076 -0.390258 1 Cs py + 255 -0.291989 -0.261574 1 Cs pz 32 0.248217 0.118893 1 Cs px + 36 -0.207202 0.178474 1 Cs py 258 0.137576 0.123245 1 Cs pz + 39 0.097627 -0.084091 1 Cs py 35 -0.113515 -0.054372 1 Cs px + 261 -0.078234 -0.070085 1 Cs pz 250 0.097288 0.000591 1 Cs px + Vector 422 Occ=0.000000D+00 E= 2.752308D+06 - MO Center= 5.5D-21, -1.6D-23, -4.4D-21, r^2= 5.0D-11 + MO Center= -8.4D-21, 1.7D-22, -4.9D-21, r^2= 1.2D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 250 -0.683933 0.357610 1 Cs px 251 0.360570 0.676683 1 Cs py - 253 0.312778 -0.163543 1 Cs px 254 -0.164897 -0.309463 1 Cs py - 256 -0.147371 0.077056 1 Cs px 257 0.077694 0.145808 1 Cs py - 259 0.083804 -0.043819 1 Cs px 260 -0.044182 -0.082916 1 Cs py - 262 -0.057115 0.029864 1 Cs px 263 0.030111 0.056509 1 Cs py - - Vector 423 Occ=0.000000D+00 E= 3.788636D+06 - MO Center= -2.9D-19, -1.6D-20, -3.1D-19, r^2= 6.3D-07 + 251 -0.002139 -0.758938 1 Cs py 250 0.711367 -0.002162 1 Cs px + 254 0.000978 0.347080 1 Cs py 253 -0.325325 0.000989 1 Cs px + 32 -0.127010 -0.216987 1 Cs px 257 -0.000461 -0.163532 1 Cs py + 256 0.153282 -0.000466 1 Cs px 252 -0.112922 -0.100077 1 Cs pz + 33 0.116910 -0.014088 1 Cs py 35 0.058085 0.099233 1 Cs px + + Vector 423 Occ=0.000000D+00 E= 3.788633D+06 + MO Center= 2.0D-19, 9.1D-19, -3.6D-19, r^2= 7.0D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 8 -1.745509 -0.695027 1 Cs s 9 1.334761 0.531475 1 Cs s - 7 1.310106 0.521658 1 Cs s 10 -0.903065 -0.359582 1 Cs s - 11 0.624683 0.248737 1 Cs s 12 -0.452040 -0.179994 1 Cs s - 13 0.337731 0.134478 1 Cs s 14 -0.257027 -0.102343 1 Cs s - 15 0.197620 0.078688 1 Cs s 16 -0.152073 -0.060552 1 Cs s - - Vector 424 Occ=0.000000D+00 E= 3.788636D+06 - MO Center= 5.6D-25, 1.6D-26, -4.0D-25, r^2= 2.0D-18 + 8 -1.830014 -0.000000 1 Cs s 9 1.399382 0.000000 1 Cs s + 7 1.373530 0.000000 1 Cs s 10 -0.946785 -0.000000 1 Cs s + 11 0.654927 0.000000 1 Cs s 12 -0.473925 -0.000000 1 Cs s + 226 -0.296434 -0.305013 1 Cs s 13 0.354082 -0.000000 1 Cs s + 227 0.226678 0.233238 1 Cs s 225 0.222491 0.228930 1 Cs s + + Vector 424 Occ=0.000000D+00 E= 3.788633D+06 + MO Center= 4.1D-20, 7.4D-20, -1.0D-19, r^2= 3.8D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 226 -1.878793 -0.000022 1 Cs s 227 1.436682 0.000017 1 Cs s - 225 1.410143 0.000017 1 Cs s 228 -0.972021 -0.000012 1 Cs s - 229 0.672383 0.000008 1 Cs s 230 -0.486557 -0.000006 1 Cs s - 231 0.363519 0.000004 1 Cs s 232 -0.276653 -0.000003 1 Cs s - 233 0.212710 0.000003 1 Cs s 234 -0.163685 -0.000002 1 Cs s - - Vector 425 Occ=0.000000D+00 E= 9.115002D+06 - MO Center= 5.8D-22, 3.4D-21, -2.4D-20, r^2= 1.6D-07 + 226 1.275429 1.312339 1 Cs s 227 -0.975299 -1.003524 1 Cs s + 225 -0.957282 -0.984986 1 Cs s 228 0.659862 0.678958 1 Cs s + 229 -0.456451 -0.469661 1 Cs s 230 0.330302 0.339861 1 Cs s + 8 -0.425330 -0.000000 1 Cs s 231 -0.246777 -0.253919 1 Cs s + 9 0.325243 0.000000 1 Cs s 7 0.319235 0.000000 1 Cs s + + Vector 425 Occ=0.000000D+00 E= 9.114946D+06 + MO Center= 3.4D-20, 2.3D-19, -1.7D-19, r^2= 1.6D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 7 1.391359 0.095570 1 Cs s 6 -1.194559 -0.082052 1 Cs s - 8 -0.997091 -0.068488 1 Cs s 9 0.640321 0.043982 1 Cs s - 10 -0.424945 -0.029189 1 Cs s 11 0.297842 0.020458 1 Cs s - 12 -0.218072 -0.014979 1 Cs s 13 0.164036 0.011267 1 Cs s - 5 -0.134170 -0.009216 1 Cs s 14 -0.125279 -0.008605 1 Cs s - - Vector 426 Occ=0.000000D+00 E= 9.115002D+06 - MO Center= -7.1D-27, 7.4D-28, 5.7D-27, r^2= 7.7D-20 + 7 -1.394636 -0.000000 1 Cs s 6 1.197367 0.000000 1 Cs s + 8 0.999440 0.000000 1 Cs s 9 -0.641830 -0.000000 1 Cs s + 10 0.425947 0.000000 1 Cs s 11 -0.298544 0.000000 1 Cs s + 12 0.218586 -0.000000 1 Cs s 13 -0.164423 0.000000 1 Cs s + 5 0.134477 -0.000000 1 Cs s 14 0.125574 -0.000000 1 Cs s + + Vector 426 Occ=0.000000D+00 E= 9.114946D+06 + MO Center= 7.7D-27, 2.6D-27, -1.5D-27, r^2= 7.7D-19 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 225 -1.394638 -0.000007 1 Cs s 224 1.197374 0.000006 1 Cs s - 226 0.999440 0.000005 1 Cs s 227 -0.641830 -0.000003 1 Cs s - 228 0.425947 0.000002 1 Cs s 229 -0.298544 -0.000002 1 Cs s - 230 0.218585 0.000001 1 Cs s 231 -0.164423 -0.000001 1 Cs s - 223 0.134486 0.000001 1 Cs s 232 0.125574 0.000001 1 Cs s - - Vector 427 Occ=0.000000D+00 E= 2.193258D+07 - MO Center= -9.6D-28, 3.2D-28, 9.0D-28, r^2= 1.7D-20 + 225 -0.887808 -1.075549 1 Cs s 224 0.762229 0.923415 1 Cs s + 226 0.636231 0.770772 1 Cs s 227 -0.408581 -0.494982 1 Cs s + 228 0.271152 0.328492 1 Cs s 229 -0.190049 -0.230238 1 Cs s + 230 0.139149 0.168574 1 Cs s 231 -0.104670 -0.126804 1 Cs s + 223 0.085606 0.103709 1 Cs s 232 0.079939 0.096843 1 Cs s + + Vector 427 Occ=0.000000D+00 E= 2.193160D+07 + MO Center= 6.4D-21, 4.5D-20, -3.5D-20, r^2= 3.3D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 224 1.267698 0.000003 1 Cs s 223 -1.192455 -0.000003 1 Cs s - 225 -0.720826 -0.000002 1 Cs s 226 0.432172 0.000001 1 Cs s - 227 -0.271507 -0.000001 1 Cs s 228 0.182206 0.000000 1 Cs s - 222 -0.161174 -0.000000 1 Cs s 229 -0.129072 -0.000000 1 Cs s - 230 0.095088 0.000000 1 Cs s 231 -0.071754 -0.000000 1 Cs s - - Vector 428 Occ=0.000000D+00 E= 2.193258D+07 - MO Center= 1.1D-21, 1.1D-21, 1.4D-21, r^2= 3.3D-08 + 6 1.267627 0.000000 1 Cs s 5 -1.192288 -0.000000 1 Cs s + 7 -0.720804 -0.000000 1 Cs s 8 0.432161 0.000000 1 Cs s + 9 -0.271500 -0.000000 1 Cs s 10 0.182201 0.000000 1 Cs s + 4 -0.161304 0.000000 1 Cs s 11 -0.129068 0.000000 1 Cs s + 12 0.095085 -0.000000 1 Cs s 13 -0.071752 0.000000 1 Cs s + + Vector 428 Occ=0.000000D+00 E= 2.193160D+07 + MO Center= 2.0D-35, 2.9D-35, -4.8D-35, r^2= 1.9D-33 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 6 -1.267141 -0.037566 1 Cs s 5 1.191931 0.035337 1 Cs s - 7 0.720509 0.021361 1 Cs s 8 -0.431982 -0.012807 1 Cs s - 9 0.271388 0.008046 1 Cs s 10 -0.182126 -0.005399 1 Cs s - 4 0.161103 0.004776 1 Cs s 11 0.129015 0.003825 1 Cs s - 12 -0.095046 -0.002818 1 Cs s 13 0.071722 0.002126 1 Cs s - - Vector 429 Occ=0.000000D+00 E= 5.099361D+07 - MO Center= -3.8D-22, 5.1D-23, -9.6D-23, r^2= 6.8D-09 + 224 0.798041 0.984891 1 Cs s 223 -0.750611 -0.926355 1 Cs s + 225 -0.453786 -0.560033 1 Cs s 226 0.272069 0.335770 1 Cs s + 227 -0.170924 -0.210944 1 Cs s 228 0.114706 0.141563 1 Cs s + 222 -0.101550 -0.125326 1 Cs s 229 -0.081255 -0.100280 1 Cs s + 230 0.059861 0.073877 1 Cs s 231 -0.045172 -0.055748 1 Cs s + + Vector 429 Occ=0.000000D+00 E= 5.096510D+07 + MO Center= 1.3D-21, 8.9D-21, -7.0D-21, r^2= 6.8D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 5 1.308019 -0.057805 1 Cs s 4 -1.171985 0.051793 1 Cs s - 6 -0.694123 0.030675 1 Cs s 7 0.316853 -0.014003 1 Cs s - 8 -0.184460 0.008152 1 Cs s 3 -0.173775 0.007680 1 Cs s - 9 0.116652 -0.005155 1 Cs s 10 -0.078940 0.003489 1 Cs s - 11 0.056208 -0.002484 1 Cs s 2 -0.053537 0.002366 1 Cs s - - Vector 430 Occ=0.000000D+00 E= 5.099361D+07 - MO Center= 8.4D-29, -2.3D-30, -1.0D-28, r^2= 9.8D-23 + 5 1.308948 0.000000 1 Cs s 4 -1.172444 -0.000000 1 Cs s + 6 -0.694732 -0.000000 1 Cs s 7 0.317145 0.000000 1 Cs s + 8 -0.184630 -0.000000 1 Cs s 3 -0.172957 0.000000 1 Cs s + 9 0.116759 0.000000 1 Cs s 10 -0.079012 -0.000000 1 Cs s + 11 0.056259 -0.000000 1 Cs s 2 -0.056201 -0.000000 1 Cs s + + Vector 430 Occ=0.000000D+00 E= 5.096510D+07 + MO Center= 2.4D-33, -6.6D-34, 4.0D-33, r^2= 1.5D-32 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 223 -1.309296 -0.000001 1 Cs s 222 1.173129 0.000001 1 Cs s - 224 0.694800 0.000001 1 Cs s 225 -0.317162 -0.000000 1 Cs s - 226 0.184641 0.000000 1 Cs s 221 0.173945 0.000000 1 Cs s - 227 -0.116766 -0.000000 1 Cs s 228 0.079017 0.000000 1 Cs s - 229 -0.056263 -0.000000 1 Cs s 220 0.053589 0.000000 1 Cs s - - Vector 431 Occ=0.000000D+00 E= 1.148685D+08 - MO Center= 1.5D-22, 4.1D-23, -1.2D-22, r^2= 1.0D-09 + 223 -0.824369 -1.016740 1 Cs s 222 0.738399 0.910709 1 Cs s + 224 0.437539 0.539641 1 Cs s 225 -0.199736 -0.246346 1 Cs s + 226 0.116279 0.143413 1 Cs s 221 0.108928 0.134346 1 Cs s + 227 -0.073534 -0.090694 1 Cs s 228 0.049761 0.061373 1 Cs s + 229 -0.035431 -0.043700 1 Cs s 220 0.035395 0.043655 1 Cs s + + Vector 431 Occ=0.000000D+00 E= 1.143757D+08 + MO Center= 2.2D-34, 8.9D-34, -1.8D-34, r^2= 2.6D-33 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -1.124497 -0.651749 1 Cs s 3 0.955534 0.553819 1 Cs s - 5 0.621562 0.360252 1 Cs s 6 -0.264439 -0.153266 1 Cs s - 2 0.213511 0.123749 1 Cs s 7 0.115599 0.067000 1 Cs s - 8 -0.067480 -0.039111 1 Cs s 9 0.042940 0.024888 1 Cs s - 10 -0.029180 -0.016913 1 Cs s 1 0.028701 0.016635 1 Cs s - - Vector 432 Occ=0.000000D+00 E= 1.148685D+08 - MO Center= -4.1D-30, -2.4D-33, 2.2D-30, r^2= 3.2D-24 + 222 -0.812982 -1.003317 1 Cs s 221 0.683594 0.843635 1 Cs s + 223 0.450713 0.556233 1 Cs s 224 -0.191902 -0.236830 1 Cs s + 220 0.163737 0.202071 1 Cs s 225 0.083899 0.103541 1 Cs s + 226 -0.048974 -0.060440 1 Cs s 227 0.031164 0.038459 1 Cs s + 219 0.024818 0.030628 1 Cs s 228 -0.021177 -0.026135 1 Cs s + + Vector 432 Occ=0.000000D+00 E= 1.143757D+08 + MO Center= 2.4D-22, 1.7D-21, -1.3D-21, r^2= 1.3D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 222 1.299719 0.000000 1 Cs s 221 -1.104427 -0.000000 1 Cs s - 223 -0.718416 -0.000000 1 Cs s 224 0.305644 0.000000 1 Cs s - 220 -0.246781 -0.000000 1 Cs s 225 -0.133612 -0.000000 1 Cs s - 226 0.077995 0.000000 1 Cs s 227 -0.049631 -0.000000 1 Cs s - 228 0.033727 0.000000 1 Cs s 219 -0.033174 -0.000000 1 Cs s - - Vector 433 Occ=0.000000D+00 E= 2.497735D+08 - MO Center= 8.2D-24, -1.7D-23, 8.7D-23, r^2= 3.4D-10 + 4 -1.291350 -0.000000 1 Cs s 3 1.085827 0.000000 1 Cs s + 5 0.715917 0.000000 1 Cs s 6 -0.304819 -0.000000 1 Cs s + 2 0.260082 0.000000 1 Cs s 7 0.133266 0.000000 1 Cs s + 8 -0.077791 -0.000000 1 Cs s 9 0.049500 0.000000 1 Cs s + 1 0.039421 0.000000 1 Cs s 10 -0.033638 -0.000000 1 Cs s + + Vector 433 Occ=0.000000D+00 E= 2.414431D+08 + MO Center= 5.6D-23, 3.9D-22, -3.1D-22, r^2= 3.5D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 3 -1.418757 0.101862 1 Cs s 2 1.239290 -0.088977 1 Cs s - 4 0.796854 -0.057211 1 Cs s 5 -0.348002 0.024985 1 Cs s - 6 0.140909 -0.010117 1 Cs s 1 0.119355 -0.008569 1 Cs s - 7 -0.061569 0.004420 1 Cs s 8 0.036103 -0.002592 1 Cs s - - Vector 434 Occ=0.000000D+00 E= 2.497735D+08 - MO Center= 7.5D-31, 1.0D-32, -9.9D-31, r^2= 1.3D-25 + 3 1.439028 0.000000 1 Cs s 2 -1.239554 0.000000 1 Cs s + 4 -0.814795 -0.000000 1 Cs s 5 0.356529 0.000000 1 Cs s + 6 -0.144339 -0.000000 1 Cs s 1 -0.118246 0.000000 1 Cs s + 7 0.063044 0.000000 1 Cs s 8 -0.036962 -0.000000 1 Cs s + + Vector 434 Occ=0.000000D+00 E= 2.414431D+08 + MO Center= -2.1D-36, -7.5D-36, 9.1D-36, r^2= 1.7D-33 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 221 1.422409 0.000000 1 Cs s 220 -1.242480 -0.000000 1 Cs s - 222 -0.798905 -0.000000 1 Cs s 223 0.348898 0.000000 1 Cs s - 224 -0.141272 -0.000000 1 Cs s 219 -0.119662 -0.000000 1 Cs s - 225 0.061727 0.000000 1 Cs s 226 -0.036196 -0.000000 1 Cs s - - Vector 435 Occ=0.000000D+00 E= 3.467943D+09 - MO Center= 2.3D-24, 6.7D-25, 8.8D-24, r^2= 4.5D-11 + 221 -0.907642 -1.116685 1 Cs s 220 0.781827 0.961894 1 Cs s + 222 0.513918 0.632281 1 Cs s 223 -0.224875 -0.276667 1 Cs s + 224 0.091040 0.112007 1 Cs s 219 0.074582 0.091759 1 Cs s + 225 -0.039764 -0.048923 1 Cs s 226 0.023313 0.028682 1 Cs s + + Vector 435 Occ=0.000000D+00 E= 2.679770D+09 + MO Center= 7.5D-24, 5.1D-23, -4.0D-23, r^2= 5.1D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 1 1.268199 0.537537 1 Cs s 2 -1.233809 -0.522961 1 Cs s - 3 0.641762 0.272016 1 Cs s 4 -0.278237 -0.117933 1 Cs s - 5 0.116098 0.049209 1 Cs s 6 -0.047340 -0.020065 1 Cs s - - Vector 436 Occ=0.000000D+00 E= 3.467943D+09 - MO Center= -1.2D-33, -5.0D-38, 2.0D-33, r^2= 7.4D-29 + 1 1.377366 0.000000 1 Cs s 2 -1.340151 -0.000000 1 Cs s + 3 0.692379 0.000000 1 Cs s 4 -0.298209 -0.000000 1 Cs s + 5 0.124146 0.000000 1 Cs s 6 -0.050580 -0.000000 1 Cs s + + Vector 436 Occ=0.000000D+00 E= 2.679770D+09 + MO Center= 3.5D-38, 4.0D-38, -4.0D-38, r^2= 3.0D-35 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 219 1.377416 0.000000 1 Cs s 220 -1.340065 -0.000000 1 Cs s - 221 0.697030 0.000000 1 Cs s 222 -0.302199 -0.000000 1 Cs s - 223 0.126097 0.000000 1 Cs s 224 -0.051417 -0.000000 1 Cs s - + 219 -0.871201 -1.066840 1 Cs s 220 0.847662 1.038014 1 Cs s + 221 -0.437938 -0.536282 1 Cs s 222 0.188621 0.230978 1 Cs s + 223 -0.078524 -0.096157 1 Cs s 224 0.031992 0.039177 1 Cs s + alpha - beta orbital overlaps ----------------------------- @@ -4917,58 +4918,47 @@ task sodft alpha 171 172 173 174 175 176 177 178 179 180 - beta 146 147 147 146 84 85 83 144 143 147 + beta 146 147 69 69 84 85 83 69 69 69 overlap 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 alpha 181 182 183 184 185 186 187 188 189 190 - beta 146 84 85 83 144 143 147 146 84 85 + beta 83 84 85 83 69 69 69 83 84 85 overlap 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 alpha 191 192 193 194 195 196 197 198 199 200 - beta 83 144 143 143 144 84 85 83 146 147 + beta 83 84 69 76 83 84 85 83 84 69 overlap 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 alpha 201 202 203 204 205 206 207 208 209 210 - beta 143 129 143 144 145 146 147 131 145 84 + beta 76 143 143 144 145 146 147 132 143 85 overlap 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 alpha 211 212 213 214 215 216 217 218 - beta 83 143 144 145 146 147 85 83 + beta 84 143 144 145 146 147 84 147 overlap 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -------------------------- Expectation value of S2: -------------------------- = 0.7686 (Exact = 0.7500) + - - Task times cpu: 273.8s wall: 274.0s - - + Task times cpu: 90.9s wall: 90.9s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 2554 2554 3.72e+04 4.82e+04 267 0 0 7968 -number of processes/call 1.54e+00 1.32e+00 1.27e+00 0.00e+00 0.00e+00 -bytes total: 1.02e+09 1.42e+09 9.72e+07 0.00e+00 0.00e+00 6.37e+04 -bytes remote: 2.46e+08 3.98e+08 6.77e+06 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 36403384 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -4977,45 +4967,65 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 20 56 + maximum number of blocks 20 60 current total bytes 0 0 - maximum total bytes 2446872 47842264 - maximum total K-bytes 2447 47843 - maximum total M-bytes 3 48 - - + maximum total bytes 2446840 50281272 + maximum total K-bytes 2447 50282 + maximum total M-bytes 3 51 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, - M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, - R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 273.8s wall: 274.0s + Total times cpu: 91.2s wall: 91.2s diff --git a/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out b/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out index f973434a51..e3389aea0e 100644 --- a/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out +++ b/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out @@ -1,5 +1,6 @@ - argument 1 = cs-ano-uncontr.nw - + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cs-ano-uncontr/cs-ano-uncontr.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -193,26 +194,26 @@ task dft - - - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2017 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -228,16 +229,17 @@ task dft Job information --------------- - hostname = kohn - program = ../../../bin/LINUX64/nwchem - date = Wed Sep 20 10:29:34 2017 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 22:33:36 2026 - compiled = Wed_Sep_20_10:10:43_2017 - source = /home/niri/nwchem/nwchem-6.8 - nwchem branch = 6.8 - nwchem revision = 29444 - ga revision = N/A - input = cs-ano-uncontr.nw + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cs-ano-uncontr/cs-ano-uncontr.nw prefix = cs-ano-uncontr. data base = ./cs-ano-uncontr.db status = startup @@ -249,47 +251,47 @@ task dft Memory information ------------------ - heap = 32767996 doubles = 250.0 Mbytes - stack = 32768001 doubles = 250.0 Mbytes - global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) - total = 131071997 doubles = 1000.0 Mbytes + heap = 32767994 doubles = 250.0 Mbytes + stack = 32767999 doubles = 250.0 Mbytes + global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) + total = 131071993 doubles = 1000.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Cs 55.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + Cs 132.905100 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -298,17 +300,14 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry Cs 0.00000000 0.00000000 0.00000000 - - library name resolved from: environment - library file name is: - + Basis "ao basis" -> "" (spherical) ----- Cs (Caesium) @@ -316,153 +315,153 @@ task dft Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.36692484E+11 1.000000 - + 2 S 2.73384968E+10 1.000000 - + 3 S 5.46769936E+09 1.000000 - + 4 S 1.09353987E+09 1.000000 - + 5 S 2.18707974E+08 1.000000 - + 6 S 4.37415949E+07 1.000000 - + 7 S 7.87368734E+06 1.000000 - + 8 S 1.85215565E+06 1.000000 - + 9 S 5.04542030E+05 1.000000 - + 10 S 1.54191073E+05 1.000000 - + 11 S 5.16388627E+04 1.000000 - + 12 S 1.86600284E+04 1.000000 - + 13 S 7.17733645E+03 1.000000 - + 14 S 2.90288968E+03 1.000000 - + 15 S 1.22409014E+03 1.000000 - + 16 S 5.34883231E+02 1.000000 - + 17 S 2.38946336E+02 1.000000 - + 18 S 1.09978553E+02 1.000000 - + 19 S 5.23596680E+01 1.000000 - + 20 S 2.53350581E+01 1.000000 - + 21 S 1.24425921E+01 1.000000 - + 22 S 6.07225684E+00 1.000000 - + 23 S 2.89759660E+00 1.000000 - + 24 S 1.33489028E+00 1.000000 - + 25 S 5.52116560E-01 1.000000 - + 26 S 2.17629200E-01 1.000000 - + 27 S 8.70516800E-02 1.000000 - + 28 S 3.48206700E-02 1.000000 - + 29 S 1.39282700E-02 1.000000 - + 30 S 5.57131000E-03 1.000000 - + 31 S 2.22852000E-03 1.000000 - + 32 P 3.12748924E+06 1.000000 - + 33 P 4.59367446E+05 1.000000 - + 34 P 9.66368075E+04 1.000000 - + 35 P 2.53251102E+04 1.000000 - + 36 P 7.89800768E+03 1.000000 - + 37 P 2.83659436E+03 1.000000 - + 38 P 1.13593879E+03 1.000000 - + 39 P 4.93723904E+02 1.000000 - + 40 P 2.27953266E+02 1.000000 - + 41 P 1.09896427E+02 1.000000 - + 42 P 5.44932110E+01 1.000000 - + 43 P 2.68611892E+01 1.000000 - + 44 P 1.35790489E+01 1.000000 - + 45 P 6.89780504E+00 1.000000 - + 46 P 3.35956284E+00 1.000000 - + 47 P 1.60472212E+00 1.000000 - + 48 P 6.47382360E-01 1.000000 - + 49 P 2.58952940E-01 1.000000 - + 50 P 1.03581180E-01 1.000000 - + 51 P 4.14324700E-02 1.000000 - + 52 P 1.65729900E-02 1.000000 - + 53 P 6.62919000E-03 1.000000 - + 54 D 2.90288968E+03 1.000000 - + 55 D 1.22409014E+03 1.000000 - + 56 D 5.34883231E+02 1.000000 - + 57 D 2.38946336E+02 1.000000 - + 58 D 1.09978553E+02 1.000000 - + 59 D 5.23596680E+01 1.000000 - + 60 D 2.53350581E+01 1.000000 - + 61 D 1.24425921E+01 1.000000 - + 62 D 6.07225684E+00 1.000000 - + 63 D 2.89759660E+00 1.000000 - + 64 D 1.33489028E+00 1.000000 - + 65 D 5.52116560E-01 1.000000 - + 66 D 1.93240800E-01 1.000000 - + 67 D 6.76342800E-02 1.000000 - + 68 D 2.70537100E-02 1.000000 - + 69 F 1.33217200E+00 1.000000 - + 70 F 5.32869000E-01 1.000000 - + 71 F 2.13147000E-01 1.000000 - + 72 F 8.52590000E-02 1.000000 - + 73 G 1.66520000E+00 1.000000 - + 74 G 2.66400000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -473,11 +472,11 @@ task dft xc_inp: hfexch multiplicative factor not found. - + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -487,20 +486,21 @@ task dft Cs user specified 74 218 31s22p15d4f2g - + Using Relativistic ZORA Model Potential Approach C. van Wullen, J. Chem. Phys. 109, 392 (1998) C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005) - + Reading Model Potential File: - /home/niri/nwchem/nwchem-6.8/src/basis/libraries/rel-modelpotentials/modbas.4c - + /data/edo/nwchem/nwchem_libstdcpp-error/src/basis/libraries/rel-modelpotentials + /modbas.4c + Caching 1-el integrals - IANGQUAD = 0 - IANGQUAD must be in the range: 1- 29 ; resetting. + IANGQUAD = 0 + IANGQUAD must be in the range: 1- 29 ; resetting. itol2e modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -512,18 +512,18 @@ task dft Charge : 0 Spin multiplicity: 2 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 218 number of shells: 74 Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -536,9 +536,9 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-30 @@ -547,326 +547,328 @@ task dft XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-11 - Performing ZORA calculations - ---------------------------- - - + dft: using ZORA + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7553.93062061 + Performing ZORA calculations + ---------------------------- + Read atomic ZORA corrections from ./cs-ano-uncontr.zora_sf dft_zora_read: failed to open./cs-ano-uncontr.zora_sf Generating atomic ZORA corrections ---------------------------------- - + In dft_scf:: zora:Knucl= F + Local filesystem for scratch_dir Grid_pts file = ./cs-ano-uncontr.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 766119 + Max. records in memory = 24 Max. recs in file = 3148778 Grid integrated density: 55.000000000000 Requested integration accuracy: 0.10E-19 Wrote atomic ZORA corrections to ./cs-ano-uncontr.zora_sf - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7553.93062061 - + Non-variational initial energy ------------------------------ Total energy = -7553.894963 1-e energy = -10356.411595 2-e energy = 2802.516633 - HOMO = -0.053377 - LUMO = 0.004561 - - Time after variat. SCF: 10.9 - Time prior to 1st pass: 10.9 + HOMO = -0.053386 + LUMO = 0.004555 + + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.46 32462076 + Heap Space remaining (MW): 32.46 32462074 Stack Space remaining (MW): 32.67 32671068 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7845.2994556604 -7.85D+03 5.15D-03 2.84D+06 13.7 + d= 0,ls=0.0,diis 1 -7845.2994547631 -7.85D+03 5.15D-03 2.84D+06 6.5 4.97D-03 2.84D+06 - d= 0,ls=0.0,diis 2 -7908.4819983242 -6.32D+01 1.18D-03 2.07D+01 16.5 + d= 0,ls=0.0,diis 2 -7908.4820150873 -6.32D+01 1.18D-03 2.07D+01 7.3 9.97D-04 2.07D+01 - d= 0,ls=0.0,diis 3 -7908.6139895952 -1.32D-01 9.06D-04 1.09D+00 19.3 + d= 0,ls=0.0,diis 3 -7908.6140071396 -1.32D-01 9.06D-04 1.09D+00 8.1 7.95D-04 1.09D+00 - d= 0,ls=0.0,diis 4 -7908.6411683107 -2.72D-02 2.75D-04 3.86D-02 22.1 + d= 0,ls=0.0,diis 4 -7908.6411861051 -2.72D-02 2.75D-04 3.86D-02 8.8 1.82D-04 3.84D-02 - d= 0,ls=0.0,diis 5 -7908.6431114098 -1.94D-03 1.37D-04 2.30D-04 26.5 + d= 0,ls=0.0,diis 5 -7908.6431292428 -1.94D-03 1.37D-04 2.30D-04 10.2 2.79D-05 2.27D-04 Resetting Diis - d= 0,ls=0.0,diis 6 -7908.6431509141 -3.95D-05 1.07D-04 3.09D-06 30.9 + d= 0,ls=0.0,diis 6 -7908.6431687604 -3.95D-05 1.07D-04 3.09D-06 11.6 3.90D-06 2.99D-07 - d= 0,ls=0.0,diis 7 -7908.6431604529 -9.54D-06 4.54D-05 6.33D-07 35.5 + d= 0,ls=0.0,diis 7 -7908.6431783052 -9.54D-06 4.54D-05 6.33D-07 12.9 1.30D-06 2.16D-08 - d= 0,ls=0.0,diis 8 -7908.6431624489 -2.00D-06 5.00D-05 1.98D-07 40.2 - 1.19D-06 4.81D-09 - d= 0,ls=0.0,diis 9 -7908.6431633316 -8.83D-07 7.37D-06 1.26D-08 44.8 - 2.20D-07 9.76D-09 - d= 0,ls=0.0,diis 10 -7908.6431633481 -1.64D-08 3.55D-07 3.88D-11 49.4 - 9.44D-09 2.98D-11 - d= 0,ls=0.0,diis 11 -7908.6431633481 -2.36D-11 7.36D-08 1.32D-12 54.0 - 5.87D-09 6.94D-13 + d= 0,ls=0.0,diis 8 -7908.6431803019 -2.00D-06 5.00D-05 1.99D-07 14.3 + 1.19D-06 4.84D-09 + d= 0,ls=0.0,diis 9 -7908.6431811851 -8.83D-07 7.40D-06 1.27D-08 15.6 + 2.22D-07 9.82D-09 + d= 0,ls=0.0,diis 10 -7908.6431812018 -1.66D-08 3.61D-07 4.55D-11 17.0 + 1.41D-08 3.93D-11 + d= 0,ls=0.0,diis 11 -7908.6431812018 -1.27D-11 4.71D-08 1.21D-11 18.3 + 9.07D-09 8.17D-12 (nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) - Total DFT energy = -7908.643163348079 - One electron energy = -10765.954208901816 - Coulomb energy = 3048.400538936150 - Exchange-Corr. energy = -191.089493382413 + Total DFT energy = -7908.643181201789 + One electron energy = -10765.954224965684 + Coulomb energy = 3048.400537315008 + Exchange-Corr. energy = -191.089493551114 Nuclear repulsion energy = 0.000000000000 - Scaling correction = 129.463975647878 + Scaling correction = 129.463977898915 Numeric. integr. density = 0.000000000000 - Total iterative time = 43.4s - + Total iterative time = 12.9s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.328427D+03 - MO Center= 7.4D-17, -9.1D-17, 5.1D-17, r^2= 2.4D-04 + MO Center= 2.2D-14, -2.1D-14, -2.3D-15, r^2= 2.4D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.353860 1 Cs s 15 0.329041 1 Cs s 14 0.188379 1 Cs s 17 0.147481 1 Cs s 13 0.085109 1 Cs s 12 0.034255 1 Cs s - + Vector 2 Occ=1.000000D+00 E=-2.122358D+02 - MO Center= -3.4D-12, 4.5D-12, -2.5D-12, r^2= 4.1D-03 + MO Center= 7.9D-13, 2.0D-11, 9.0D-11, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.589640 1 Cs s 18 0.415860 1 Cs s 16 -0.215907 1 Cs s 20 0.166806 1 Cs s 15 -0.146752 1 Cs s 17 -0.082684 1 Cs s 14 -0.071575 1 Cs s 13 -0.029991 1 Cs s - + Vector 3 Occ=1.000000D+00 E=-1.901046D+02 - MO Center= 4.7D-13, -2.8D-13, -8.2D-13, r^2= 3.3D-03 + MO Center= -1.5D-11, -6.1D-11, -2.8D-11, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.316350 1 Cs pz 64 0.241603 1 Cs pz - 58 0.217173 1 Cs pz 59 -0.179131 1 Cs px - 62 -0.136806 1 Cs px 56 -0.122973 1 Cs px - 60 0.106899 1 Cs py 55 0.099513 1 Cs pz - 63 0.081641 1 Cs py 57 0.073386 1 Cs py - + 60 0.276918 1 Cs py 61 0.235811 1 Cs pz + 63 0.211488 1 Cs py 57 0.190104 1 Cs py + 64 0.180094 1 Cs pz 58 0.161884 1 Cs pz + 59 0.106312 1 Cs px 54 0.087109 1 Cs py + 62 0.081192 1 Cs px 55 0.074178 1 Cs pz + Vector 4 Occ=1.000000D+00 E=-1.901046D+02 - MO Center= 2.7D-12, 5.0D-13, 1.4D-12, r^2= 3.3D-03 + MO Center= 3.9D-11, 2.0D-11, -3.2D-11, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.333895 1 Cs px 62 0.255003 1 Cs px - 56 0.229218 1 Cs px 61 0.168106 1 Cs pz - 64 0.128386 1 Cs pz 58 0.115404 1 Cs pz - 53 0.105032 1 Cs px 65 0.070488 1 Cs px - 60 0.062028 1 Cs py 55 0.052880 1 Cs pz - + 59 0.270397 1 Cs px 61 -0.244198 1 Cs pz + 62 0.206509 1 Cs px 56 0.185627 1 Cs px + 64 -0.186499 1 Cs pz 58 -0.167641 1 Cs pz + 60 0.104140 1 Cs py 53 0.085058 1 Cs px + 63 0.079534 1 Cs py 55 -0.076816 1 Cs pz + Vector 5 Occ=1.000000D+00 E=-1.901046D+02 - MO Center= 6.0D-14, -4.8D-12, 1.6D-12, r^2= 3.3D-03 + MO Center= -1.3D-11, 1.9D-11, -8.1D-12, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.358215 1 Cs py 63 0.273576 1 Cs py - 57 0.245913 1 Cs py 61 -0.123514 1 Cs pz - 54 0.112682 1 Cs py 64 -0.094331 1 Cs pz - 58 -0.084792 1 Cs pz 66 0.075622 1 Cs py - 51 0.039421 1 Cs py 55 -0.038853 1 Cs pz - + 59 0.243260 1 Cs px 60 -0.236778 1 Cs py + 62 0.185783 1 Cs px 63 -0.180833 1 Cs py + 61 0.168384 1 Cs pz 56 0.166998 1 Cs px + 57 -0.162548 1 Cs py 64 0.128598 1 Cs pz + 58 0.115595 1 Cs pz 53 0.076521 1 Cs px + Vector 6 Occ=1.000000D+00 E=-4.576636D+01 - MO Center= -4.8D-11, -2.3D-11, 2.0D-11, r^2= 2.8D-02 + MO Center= -1.7D-09, -8.6D-10, 2.0D-09, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.881693 1 Cs s 19 -0.614463 1 Cs s 22 0.396804 1 Cs s 18 -0.295474 1 Cs s 16 0.106038 1 Cs s 15 0.068539 1 Cs s 17 0.043425 1 Cs s 14 0.032624 1 Cs s - + Vector 7 Occ=1.000000D+00 E=-3.847607D+01 - MO Center= -2.9D-12, 9.2D-12, -2.3D-13, r^2= 2.8D-02 + MO Center= 1.4D-09, 7.3D-10, -1.6D-09, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.544324 1 Cs py 66 0.283243 1 Cs py - 72 0.255643 1 Cs py 60 -0.206714 1 Cs py - 68 -0.136391 1 Cs px 57 -0.132782 1 Cs py - 63 -0.106218 1 Cs py 65 -0.070972 1 Cs px - 71 -0.064056 1 Cs px 54 -0.057776 1 Cs py - + 70 0.402908 1 Cs pz 68 -0.351278 1 Cs px + 67 0.209657 1 Cs pz 73 0.189227 1 Cs pz + 65 -0.182790 1 Cs px 69 -0.177392 1 Cs py + 71 -0.164978 1 Cs px 61 -0.153009 1 Cs pz + 59 0.133402 1 Cs px 58 -0.098285 1 Cs pz + Vector 8 Occ=1.000000D+00 E=-3.847607D+01 - MO Center= 7.6D-12, 1.1D-12, 1.2D-11, r^2= 2.8D-02 + MO Center= 7.9D-11, -2.0D-10, -6.9D-11, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.458456 1 Cs pz 68 0.324573 1 Cs px - 67 0.238561 1 Cs pz 73 0.215314 1 Cs pz - 61 -0.174104 1 Cs pz 65 0.168894 1 Cs px - 71 0.152436 1 Cs px 59 -0.123260 1 Cs px - 58 -0.111835 1 Cs pz 64 -0.089462 1 Cs pz - + 68 0.428567 1 Cs px 70 0.261086 1 Cs pz + 69 -0.255663 1 Cs py 65 0.223008 1 Cs px + 71 0.201277 1 Cs px 59 -0.162754 1 Cs px + 67 0.135858 1 Cs pz 66 -0.133036 1 Cs py + 73 0.122619 1 Cs pz 72 -0.120073 1 Cs py + Vector 9 Occ=1.000000D+00 E=-3.847607D+01 - MO Center= 4.3D-11, 1.4D-11, -3.2D-11, r^2= 2.8D-02 + MO Center= 2.4D-11, -8.7D-12, -1.9D-11, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.439601 1 Cs px 70 -0.323588 1 Cs pz - 65 0.228750 1 Cs px 71 0.206459 1 Cs px - 67 -0.168382 1 Cs pz 59 -0.166944 1 Cs px - 73 -0.151974 1 Cs pz 69 0.138711 1 Cs py - 61 0.122887 1 Cs pz 56 -0.107236 1 Cs px - + 69 0.469433 1 Cs py 70 0.294446 1 Cs pz + 66 0.244273 1 Cs py 72 0.220470 1 Cs py + 60 -0.178273 1 Cs py 67 0.153217 1 Cs pz + 73 0.138287 1 Cs pz 57 -0.114513 1 Cs py + 61 -0.111819 1 Cs pz 68 0.100664 1 Cs px + Vector 10 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= -1.5D-13, 1.4D-13, 7.4D-15, r^2= 2.5D-02 + MO Center= -3.3D-11, -5.5D-11, 3.0D-11, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.271856 1 Cs d -2 133 0.250506 1 Cs d -2 - 131 0.200360 1 Cs d 1 136 0.184625 1 Cs d 1 - 132 0.168705 1 Cs d 2 123 0.164200 1 Cs d -2 - 137 0.155456 1 Cs d 2 126 0.121017 1 Cs d 1 - 127 0.101897 1 Cs d 2 138 0.092058 1 Cs d -2 - + 131 -0.237661 1 Cs d 1 129 0.221096 1 Cs d -1 + 136 -0.218997 1 Cs d 1 134 0.203732 1 Cs d -1 + 128 -0.148412 1 Cs d -2 126 -0.143546 1 Cs d 1 + 133 -0.136757 1 Cs d -2 124 0.133541 1 Cs d -1 + 132 0.133393 1 Cs d 2 137 0.122917 1 Cs d 2 + Vector 11 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= 9.9D-13, -3.7D-13, 4.5D-13, r^2= 2.5D-02 + MO Center= -2.1D-11, -8.2D-12, -2.4D-11, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.221084 1 Cs d -2 129 0.213088 1 Cs d -1 - 133 0.203721 1 Cs d -2 134 0.196353 1 Cs d -1 - 131 -0.158575 1 Cs d 1 136 -0.146122 1 Cs d 1 - 130 0.141204 1 Cs d 0 123 0.133534 1 Cs d -2 - 135 0.130115 1 Cs d 0 124 0.128704 1 Cs d -1 - + 129 0.270530 1 Cs d -1 134 0.249284 1 Cs d -1 + 130 -0.198941 1 Cs d 0 135 -0.183317 1 Cs d 0 + 124 0.163399 1 Cs d -1 128 0.122851 1 Cs d -2 + 125 -0.120159 1 Cs d 0 133 0.113203 1 Cs d -2 + 131 0.112275 1 Cs d 1 136 0.103458 1 Cs d 1 + Vector 12 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= 1.7D-13, -1.1D-12, -7.0D-13, r^2= 2.5D-02 + MO Center= -7.9D-11, 2.9D-10, -4.7D-11, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 0.347544 1 Cs d 0 135 0.320250 1 Cs d 0 - 125 0.209915 1 Cs d 0 129 -0.141960 1 Cs d -1 - 134 -0.130812 1 Cs d -1 140 0.117688 1 Cs d 0 - 124 -0.085743 1 Cs d -1 120 0.083328 1 Cs d 0 - 131 0.049316 1 Cs d 1 139 -0.048072 1 Cs d -1 - + 130 0.261642 1 Cs d 0 135 0.241094 1 Cs d 0 + 128 0.185274 1 Cs d -2 133 0.170724 1 Cs d -2 + 125 0.158031 1 Cs d 0 132 0.148259 1 Cs d 2 + 137 0.136616 1 Cs d 2 123 0.111905 1 Cs d -2 + 129 0.108383 1 Cs d -1 134 0.099871 1 Cs d -1 + Vector 13 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= -3.0D-13, -2.4D-13, 5.4D-13, r^2= 2.5D-02 + MO Center= -3.1D-11, -1.7D-12, 8.4D-12, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 0.276405 1 Cs d -1 134 0.254698 1 Cs d -1 - 124 0.166948 1 Cs d -1 132 0.150767 1 Cs d 2 - 128 -0.146074 1 Cs d -2 131 0.146652 1 Cs d 1 - 137 0.138926 1 Cs d 2 133 -0.134603 1 Cs d -2 - 136 0.135135 1 Cs d 1 139 0.093598 1 Cs d -1 - + 128 0.221876 1 Cs d -2 133 0.204451 1 Cs d -2 + 132 0.188550 1 Cs d 2 137 0.173743 1 Cs d 2 + 130 -0.163799 1 Cs d 0 131 -0.150527 1 Cs d 1 + 135 -0.150935 1 Cs d 0 136 -0.138705 1 Cs d 1 + 123 0.134012 1 Cs d -2 127 0.113883 1 Cs d 2 + Vector 14 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= 4.6D-13, 8.4D-13, 4.3D-13, r^2= 2.5D-02 + MO Center= -2.5D-11, -1.4D-12, -3.3D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.295228 1 Cs d 2 137 0.272042 1 Cs d 2 - 131 -0.237942 1 Cs d 1 136 -0.219256 1 Cs d 1 - 127 0.178316 1 Cs d 2 126 -0.143716 1 Cs d 1 - 142 0.099972 1 Cs d 2 141 -0.080574 1 Cs d 1 - 122 0.070785 1 Cs d 2 121 -0.057050 1 Cs d 1 - - Vector 15 Occ=1.000000D+00 E=-9.328875D+00 - MO Center= -1.3D-13, -6.5D-13, -8.7D-13, r^2= 1.5D-01 + 132 0.255218 1 Cs d 2 137 0.235175 1 Cs d 2 + 131 0.211575 1 Cs d 1 136 0.194959 1 Cs d 1 + 128 -0.158657 1 Cs d -2 127 0.154151 1 Cs d 2 + 133 -0.146197 1 Cs d -2 126 0.127790 1 Cs d 1 + 130 -0.101598 1 Cs d 0 123 -0.095828 1 Cs d -2 + + Vector 15 Occ=1.000000D+00 E=-9.328876D+00 + MO Center= 6.7D-10, -1.5D-09, -9.6D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.962172 1 Cs s 21 0.877837 1 Cs s 24 -0.579471 1 Cs s 22 0.489678 1 Cs s 19 -0.335486 1 Cs s 18 -0.152333 1 Cs s 16 0.049509 1 Cs s 15 0.031891 1 Cs s - + Vector 16 Occ=1.000000D+00 E=-6.898188D+00 - MO Center= 2.4D-13, -2.5D-13, 7.1D-14, r^2= 1.7D-01 + MO Center= 5.7D-10, -9.6D-10, -1.2D-10, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.493663 1 Cs px 77 0.411007 1 Cs px - 68 -0.339931 1 Cs px 75 0.270901 1 Cs py - 76 -0.228652 1 Cs pz 78 0.225543 1 Cs py - 79 -0.190367 1 Cs pz 69 -0.186540 1 Cs py - 70 0.157447 1 Cs pz 65 -0.153535 1 Cs px - + 76 0.540289 1 Cs pz 79 0.449826 1 Cs pz + 70 -0.372037 1 Cs pz 75 -0.235970 1 Cs py + 78 -0.196461 1 Cs py 67 -0.168036 1 Cs pz + 69 0.162487 1 Cs py 74 0.147575 1 Cs px + 77 0.122866 1 Cs px 68 -0.101619 1 Cs px + Vector 17 Occ=1.000000D+00 E=-6.898188D+00 - MO Center= -2.1D-13, 1.1D-12, 1.1D-12, r^2= 1.7D-01 + MO Center= -3.1D-10, -1.1D-09, -3.4D-10, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.460053 1 Cs py 76 0.390652 1 Cs pz - 78 0.383025 1 Cs py 79 0.325243 1 Cs pz - 69 -0.316788 1 Cs py 70 -0.268998 1 Cs pz - 66 -0.143082 1 Cs py 67 -0.121497 1 Cs pz - 60 0.075881 1 Cs py 74 -0.071518 1 Cs px - + 74 0.577983 1 Cs px 77 0.481208 1 Cs px + 68 -0.397993 1 Cs px 65 -0.179759 1 Cs px + 76 -0.180573 1 Cs pz 79 -0.150339 1 Cs pz + 70 0.124341 1 Cs pz 59 0.095332 1 Cs px + 80 0.062583 1 Cs px 56 0.059861 1 Cs px + Vector 18 Occ=1.000000D+00 E=-6.898188D+00 - MO Center= 3.2D-13, -3.7D-13, 1.8D-13, r^2= 1.7D-01 + MO Center= 7.9D-10, 3.8D-10, 2.9D-10, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.405564 1 Cs pz 74 0.347209 1 Cs px - 79 0.337659 1 Cs pz 75 -0.290406 1 Cs py - 77 0.289075 1 Cs px 70 -0.279267 1 Cs pz - 78 -0.241782 1 Cs py 68 -0.239085 1 Cs px - 69 0.199971 1 Cs py 67 -0.126135 1 Cs pz - + 75 0.557664 1 Cs py 78 0.464292 1 Cs py + 69 -0.384001 1 Cs py 76 0.211787 1 Cs pz + 79 0.176326 1 Cs pz 66 -0.173440 1 Cs py + 70 -0.145834 1 Cs pz 74 0.116320 1 Cs px + 77 0.096844 1 Cs px 60 0.091981 1 Cs py + Vector 19 Occ=1.000000D+00 E=-3.253229D+00 - MO Center= -2.3D-13, 1.5D-13, -4.6D-13, r^2= 2.3D-01 + MO Center= 5.6D-11, -6.3D-10, -4.6D-10, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 0.337316 1 Cs d 0 150 0.260915 1 Cs d 0 - 146 -0.252721 1 Cs d 1 143 -0.221287 1 Cs d -2 - 151 -0.195480 1 Cs d 1 148 -0.171166 1 Cs d -2 - 140 0.143308 1 Cs d 0 130 -0.114262 1 Cs d 0 - 141 -0.107368 1 Cs d 1 144 0.095894 1 Cs d -1 - + 144 0.410130 1 Cs d -1 149 0.317237 1 Cs d -1 + 139 0.174243 1 Cs d -1 143 0.162436 1 Cs d -2 + 147 -0.145788 1 Cs d 2 129 -0.138927 1 Cs d -1 + 145 -0.136371 1 Cs d 0 148 0.125645 1 Cs d -2 + 152 -0.112768 1 Cs d 2 150 -0.105484 1 Cs d 0 + Vector 20 Occ=1.000000D+00 E=-3.253229D+00 - MO Center= -4.2D-13, 4.5D-13, 1.2D-13, r^2= 2.3D-01 + MO Center= -7.2D-10, -1.6D-09, 3.3D-10, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 0.345454 1 Cs d 2 152 0.267210 1 Cs d 2 - 143 -0.244322 1 Cs d -2 146 0.225255 1 Cs d 1 - 148 -0.188984 1 Cs d -2 151 0.174235 1 Cs d 1 - 142 0.146766 1 Cs d 2 132 -0.117019 1 Cs d 2 - 145 0.113473 1 Cs d 0 138 -0.103800 1 Cs d -2 - + 146 0.268928 1 Cs d 1 143 0.262426 1 Cs d -2 + 144 -0.248575 1 Cs d -1 151 0.208017 1 Cs d 1 + 148 0.202988 1 Cs d -2 147 -0.201510 1 Cs d 2 + 149 -0.192274 1 Cs d -1 152 -0.155869 1 Cs d 2 + 141 0.114254 1 Cs d 1 138 0.111492 1 Cs d -2 + Vector 21 Occ=1.000000D+00 E=-3.253229D+00 - MO Center= -4.7D-13, 5.0D-13, -8.0D-13, r^2= 2.3D-01 + MO Center= -8.2D-11, -4.2D-10, 1.4D-09, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 0.303672 1 Cs d 0 146 0.290271 1 Cs d 1 - 150 0.234891 1 Cs d 0 151 0.224525 1 Cs d 1 - 147 -0.179081 1 Cs d 2 143 0.169024 1 Cs d -2 - 152 -0.138520 1 Cs d 2 148 0.130741 1 Cs d -2 - 140 0.129014 1 Cs d 0 141 0.123321 1 Cs d 1 - + 145 0.433284 1 Cs d 0 150 0.335146 1 Cs d 0 + 147 -0.219669 1 Cs d 2 140 0.184080 1 Cs d 0 + 152 -0.169915 1 Cs d 2 130 -0.146770 1 Cs d 0 + 135 -0.094368 1 Cs d 0 142 -0.093326 1 Cs d 2 + 125 -0.090666 1 Cs d 0 144 0.082881 1 Cs d -1 + Vector 22 Occ=1.000000D+00 E=-3.253229D+00 - MO Center= -4.5D-13, 5.4D-13, 3.0D-14, r^2= 2.3D-01 + MO Center= -3.2D-10, 1.2D-09, 1.1D-10, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 0.317068 1 Cs d -2 147 0.287917 1 Cs d 2 - 148 0.245253 1 Cs d -2 152 0.222705 1 Cs d 2 - 146 -0.184457 1 Cs d 1 145 0.158937 1 Cs d 0 - 151 -0.142678 1 Cs d 1 138 0.134706 1 Cs d -2 - 150 0.122938 1 Cs d 0 142 0.122321 1 Cs d 2 - + 147 0.353781 1 Cs d 2 152 0.273651 1 Cs d 2 + 146 0.264909 1 Cs d 1 151 0.204908 1 Cs d 1 + 145 0.180388 1 Cs d 0 142 0.150303 1 Cs d 2 + 150 0.139531 1 Cs d 0 132 -0.119840 1 Cs d 2 + 141 0.112546 1 Cs d 1 143 0.096513 1 Cs d -2 + Vector 23 Occ=1.000000D+00 E=-3.253229D+00 - MO Center= 9.2D-14, -4.4D-13, -4.9D-14, r^2= 2.3D-01 + MO Center= -1.1D-10, 9.3D-11, -7.0D-11, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 0.474213 1 Cs d -1 149 0.366805 1 Cs d -1 - 139 0.201469 1 Cs d -1 129 -0.160634 1 Cs d -1 - 146 0.106356 1 Cs d 1 134 -0.103283 1 Cs d -1 - 124 -0.099231 1 Cs d -1 154 0.084055 1 Cs d -1 - 151 0.082267 1 Cs d 1 143 0.080235 1 Cs d -2 - + 143 0.372211 1 Cs d -2 146 -0.302809 1 Cs d 1 + 148 0.287907 1 Cs d -2 151 -0.234224 1 Cs d 1 + 138 0.158133 1 Cs d -2 141 -0.128648 1 Cs d 1 + 128 -0.126082 1 Cs d -2 131 0.102573 1 Cs d 1 + 147 0.094468 1 Cs d 2 133 -0.081067 1 Cs d -2 + Vector 24 Occ=1.000000D+00 E=-1.310964D+00 - MO Center= 1.0D-11, -2.2D-11, 3.5D-12, r^2= 9.9D-01 + MO Center= 3.4D-08, -3.3D-08, -2.7D-08, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.772258 1 Cs s 24 -0.672880 1 Cs s @@ -874,955 +876,957 @@ task dft 21 0.394879 1 Cs s 22 0.221290 1 Cs s 19 -0.130539 1 Cs s 18 -0.058906 1 Cs s 28 0.028357 1 Cs s - - Vector 25 Occ=1.000000D+00 E=-6.809732D-01 - MO Center= 2.7D-11, -4.4D-11, 7.3D-12, r^2= 1.4D+00 + + Vector 25 Occ=1.000000D+00 E=-6.809733D-01 + MO Center= 4.7D-08, -7.2D-08, -8.2D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 0.468674 1 Cs pz 83 0.461449 1 Cs px - 82 0.260011 1 Cs pz 80 0.256003 1 Cs px - 76 -0.204961 1 Cs pz 79 -0.205306 1 Cs pz - 74 -0.201801 1 Cs px 77 -0.202142 1 Cs px - 88 0.128695 1 Cs pz 86 0.126711 1 Cs px - - Vector 26 Occ=1.000000D+00 E=-6.809732D-01 - MO Center= 3.0D-11, -8.6D-11, 2.5D-12, r^2= 1.4D+00 + 83 0.587250 1 Cs px 80 0.325795 1 Cs px + 85 -0.302993 1 Cs pz 74 -0.256816 1 Cs px + 77 -0.257249 1 Cs px 82 -0.168095 1 Cs pz + 86 0.161255 1 Cs px 68 0.137576 1 Cs px + 76 0.132505 1 Cs pz 79 0.132728 1 Cs pz + + Vector 26 Occ=1.000000D+00 E=-6.809733D-01 + MO Center= 7.8D-08, -3.9D-08, -3.8D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.647290 1 Cs py 81 0.359104 1 Cs py - 75 -0.283073 1 Cs py 78 -0.283550 1 Cs py - 87 0.177741 1 Cs py 69 0.151642 1 Cs py - 83 -0.130092 1 Cs px 80 -0.072172 1 Cs px - 66 0.065413 1 Cs py 74 0.056892 1 Cs px - - Vector 27 Occ=1.000000D+00 E=-6.809732D-01 - MO Center= 3.0D-11, -4.5D-11, -8.9D-12, r^2= 1.4D+00 + 84 0.589562 1 Cs py 81 0.327078 1 Cs py + 75 -0.257828 1 Cs py 78 -0.258263 1 Cs py + 85 0.256555 1 Cs pz 87 0.161890 1 Cs py + 83 0.154042 1 Cs px 82 0.142332 1 Cs pz + 69 0.138118 1 Cs py 76 -0.112196 1 Cs pz + + Vector 27 Occ=1.000000D+00 E=-6.809733D-01 + MO Center= 4.5D-08, -4.3D-08, -4.9D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -0.465030 1 Cs pz 83 0.455273 1 Cs px - 82 -0.257990 1 Cs pz 80 0.252577 1 Cs px - 76 0.203367 1 Cs pz 79 0.203710 1 Cs pz - 74 -0.199100 1 Cs px 77 -0.199436 1 Cs px - 88 -0.127694 1 Cs pz 86 0.125015 1 Cs px - + 85 0.528685 1 Cs pz 84 -0.298468 1 Cs py + 82 0.293304 1 Cs pz 83 0.261805 1 Cs px + 76 -0.231205 1 Cs pz 79 -0.231595 1 Cs pz + 81 -0.165584 1 Cs py 80 0.145245 1 Cs px + 88 0.145173 1 Cs pz 75 0.130526 1 Cs py + Vector 28 Occ=1.000000D+00 E=-1.284958D-01 - MO Center= -2.5D-09, 5.4D-09, -4.0D-10, r^2= 1.2D+01 + MO Center= -4.8D-06, 5.3D-06, 4.0D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.685562 1 Cs s 29 0.586519 1 Cs s + 28 0.685558 1 Cs s 29 0.586520 1 Cs s 26 -0.354252 1 Cs s 25 -0.201290 1 Cs s - 24 0.174345 1 Cs s 27 -0.174263 1 Cs s + 24 0.174345 1 Cs s 27 -0.174262 1 Cs s 23 0.152676 1 Cs s 21 -0.092031 1 Cs s - 22 -0.054195 1 Cs s 30 -0.032722 1 Cs s - - Vector 29 Occ=0.000000D+00 E= 4.163577D-03 - MO Center= -1.7D-08, -1.4D-08, 4.5D-08, r^2= 1.7D+02 + 22 -0.054195 1 Cs s 30 -0.032721 1 Cs s + + Vector 29 Occ=0.000000D+00 E= 4.163560D-03 + MO Center= 1.1D-04, -1.2D-04, 5.2D-05, r^2= 1.7D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.942164 1 Cs s 30 -1.538447 1 Cs s - 29 0.444338 1 Cs s 28 -0.287493 1 Cs s + 31 1.942165 1 Cs s 30 -1.538449 1 Cs s + 29 0.444339 1 Cs s 28 -0.287493 1 Cs s 27 0.102367 1 Cs s 25 0.034740 1 Cs s 24 -0.025468 1 Cs s - - Vector 30 Occ=0.000000D+00 E= 6.657942D-03 - MO Center= 2.9D-08, -7.8D-09, -4.0D-08, r^2= 4.7D+01 + + Vector 30 Occ=0.000000D+00 E= 6.657821D-03 + MO Center= -1.5D-05, 4.7D-06, 2.2D-05, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.738470 1 Cs pz 95 -0.527769 1 Cs px - 91 0.169246 1 Cs pz 96 0.132754 1 Cs py - 89 -0.120957 1 Cs px 88 -0.073291 1 Cs pz - 85 -0.054772 1 Cs pz 86 0.052380 1 Cs px - 83 0.039145 1 Cs px 82 -0.036539 1 Cs pz - - Vector 31 Occ=0.000000D+00 E= 6.657942D-03 - MO Center= 2.1D-09, 2.5D-09, 7.6D-10, r^2= 4.7D+01 + 97 0.736393 1 Cs pz 95 -0.519577 1 Cs px + 96 0.171058 1 Cs py 91 0.168770 1 Cs pz + 89 -0.119079 1 Cs px 88 -0.073085 1 Cs pz + 85 -0.054619 1 Cs pz 86 0.051567 1 Cs px + 90 0.039204 1 Cs py 83 0.038537 1 Cs px + + Vector 31 Occ=0.000000D+00 E= 6.657822D-03 + MO Center= -6.4D-05, 6.5D-05, -6.1D-05, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.787478 1 Cs py 95 0.438121 1 Cs px - 90 0.180478 1 Cs py 97 0.171552 1 Cs pz - 89 0.100411 1 Cs px 87 -0.078155 1 Cs py - 84 -0.058407 1 Cs py 86 -0.043482 1 Cs px - 91 0.039317 1 Cs pz 81 -0.038964 1 Cs py - - Vector 32 Occ=0.000000D+00 E= 6.657942D-03 - MO Center= -6.1D-09, 4.0D-09, -5.3D-09, r^2= 4.7D+01 + 96 -0.547634 1 Cs py 95 0.535367 1 Cs px + 97 0.504950 1 Cs pz 90 -0.125510 1 Cs py + 89 0.122698 1 Cs px 91 0.115727 1 Cs pz + 87 0.054352 1 Cs py 86 -0.053134 1 Cs px + 88 -0.050115 1 Cs pz 84 0.040618 1 Cs py + + Vector 32 Occ=0.000000D+00 E= 6.657823D-03 + MO Center= 6.2D-06, 6.6D-06, 1.7D-06, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.609107 1 Cs px 97 0.516462 1 Cs pz - 96 -0.451394 1 Cs py 89 0.139598 1 Cs px - 91 0.118365 1 Cs pz 90 -0.103453 1 Cs py - 86 -0.060452 1 Cs px 88 -0.051258 1 Cs pz - 83 -0.045178 1 Cs px 87 0.044800 1 Cs py - - Vector 33 Occ=0.000000D+00 E= 2.385749D-02 - MO Center= -4.5D-09, 1.1D-08, -1.0D-08, r^2= 1.1D+02 + 96 0.715774 1 Cs py 95 0.533777 1 Cs px + 97 0.210349 1 Cs pz 90 0.164045 1 Cs py + 89 0.122334 1 Cs px 87 -0.071039 1 Cs py + 84 -0.053090 1 Cs py 86 -0.052976 1 Cs px + 91 0.048209 1 Cs pz 83 -0.039591 1 Cs px + + Vector 33 Occ=0.000000D+00 E= 2.385740D-02 + MO Center= -3.5D-05, 3.5D-05, -1.9D-05, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 4.394835 1 Cs s 29 -3.130144 1 Cs s - 31 -1.859771 1 Cs s 28 0.757082 1 Cs s - 27 -0.288629 1 Cs s 26 0.251803 1 Cs s - 23 -0.064670 1 Cs s 24 -0.027645 1 Cs s + 30 4.394835 1 Cs s 29 -3.130146 1 Cs s + 31 -1.859770 1 Cs s 28 0.757083 1 Cs s + 27 -0.288629 1 Cs s 26 0.251804 1 Cs s + 23 -0.064671 1 Cs s 24 -0.027645 1 Cs s 22 0.025850 1 Cs s - - Vector 34 Occ=0.000000D+00 E= 3.425784D-02 - MO Center= 3.6D-09, -3.7D-09, 1.0D-08, r^2= 5.5D+01 + + Vector 34 Occ=0.000000D+00 E= 3.425782D-02 + MO Center= 2.2D-06, -2.0D-06, 7.5D-07, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 1.816754 1 Cs pz 97 -1.388544 1 Cs pz - 93 -0.497737 1 Cs py 92 0.471370 1 Cs px - 96 0.380421 1 Cs py 95 -0.360268 1 Cs px - 91 -0.343323 1 Cs pz 85 -0.167465 1 Cs pz - 88 0.095136 1 Cs pz 90 0.094060 1 Cs py - - Vector 35 Occ=0.000000D+00 E= 3.425784D-02 - MO Center= -1.6D-09, -1.9D-09, -1.2D-10, r^2= 5.5D+01 + 92 1.296693 1 Cs px 93 -1.128452 1 Cs py + 95 -0.991063 1 Cs px 94 0.903166 1 Cs pz + 96 0.862477 1 Cs py 97 -0.690290 1 Cs pz + 89 -0.245044 1 Cs px 90 0.213250 1 Cs py + 91 -0.170676 1 Cs pz 83 -0.119527 1 Cs px + + Vector 35 Occ=0.000000D+00 E= 3.425783D-02 + MO Center= 2.1D-06, -9.2D-07, -3.2D-06, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 1.557917 1 Cs px 95 -1.190715 1 Cs px - 93 1.155748 1 Cs py 96 -0.883337 1 Cs py - 89 -0.294409 1 Cs px 90 -0.218408 1 Cs py - 83 -0.143606 1 Cs px 84 -0.106535 1 Cs py - 94 -0.087572 1 Cs pz 86 0.081581 1 Cs px - - Vector 36 Occ=0.000000D+00 E= 3.425784D-02 - MO Center= 9.5D-10, -1.5D-09, -1.0D-09, r^2= 5.5D+01 + 94 1.661983 1 Cs pz 97 -1.270254 1 Cs pz + 92 -0.984193 1 Cs px 95 0.752219 1 Cs px + 91 -0.314075 1 Cs pz 93 0.199255 1 Cs py + 89 0.185989 1 Cs px 85 -0.153199 1 Cs pz + 96 -0.152291 1 Cs py 83 0.090721 1 Cs px + + Vector 36 Occ=0.000000D+00 E= 3.425785D-02 + MO Center= 3.0D-07, -1.1D-06, -4.3D-07, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 1.478862 1 Cs py 96 -1.130293 1 Cs py - 92 -1.058883 1 Cs px 95 0.809303 1 Cs px - 94 0.679899 1 Cs pz 97 -0.519647 1 Cs pz - 90 -0.279469 1 Cs py 89 0.200103 1 Cs px - 84 -0.136319 1 Cs py 91 -0.128485 1 Cs pz - - Vector 37 Occ=0.000000D+00 E= 6.118262D-02 - MO Center= -1.2D-10, 4.3D-10, -6.9D-11, r^2= 1.8D+01 + 93 1.567616 1 Cs py 96 -1.198129 1 Cs py + 92 1.058526 1 Cs px 95 -0.809032 1 Cs px + 94 0.438896 1 Cs pz 97 -0.335449 1 Cs pz + 90 -0.296242 1 Cs py 89 -0.200036 1 Cs px + 84 -0.144500 1 Cs py 83 -0.097573 1 Cs px + + Vector 37 Occ=0.000000D+00 E= 6.118260D-02 + MO Center= -1.4D-06, 6.3D-07, 4.9D-07, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 172 0.518686 1 Cs d 2 168 0.502583 1 Cs d -2 - 170 0.444596 1 Cs d 0 171 -0.429681 1 Cs d 1 - 169 0.332290 1 Cs d -1 162 0.080204 1 Cs d 2 - 158 0.077714 1 Cs d -2 160 0.068747 1 Cs d 0 - 161 -0.066441 1 Cs d 1 159 0.051381 1 Cs d -1 - - Vector 38 Occ=0.000000D+00 E= 6.118262D-02 - MO Center= 5.6D-10, 4.1D-10, 9.0D-10, r^2= 1.8D+01 + 171 0.726552 1 Cs d 1 169 0.596175 1 Cs d -1 + 172 0.237834 1 Cs d 2 170 -0.216066 1 Cs d 0 + 168 0.166678 1 Cs d -2 161 0.112346 1 Cs d 1 + 159 0.092186 1 Cs d -1 166 -0.054558 1 Cs d 1 + 164 -0.044769 1 Cs d -1 162 0.036776 1 Cs d 2 + + Vector 38 Occ=0.000000D+00 E= 6.118260D-02 + MO Center= -6.2D-07, 1.3D-06, -7.3D-08, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 170 0.675114 1 Cs d 0 168 -0.517526 1 Cs d -2 - 169 0.427470 1 Cs d -1 172 -0.327372 1 Cs d 2 - 160 0.104392 1 Cs d 0 158 -0.080024 1 Cs d -2 - 159 0.066099 1 Cs d -1 162 -0.050621 1 Cs d 2 - 165 -0.050696 1 Cs d 0 163 0.038862 1 Cs d -2 - - Vector 39 Occ=0.000000D+00 E= 6.118262D-02 - MO Center= -4.2D-10, 3.1D-10, -1.4D-10, r^2= 1.8D+01 + 168 0.683206 1 Cs d -2 172 0.553373 1 Cs d 2 + 170 0.367874 1 Cs d 0 171 -0.310045 1 Cs d 1 + 158 0.105643 1 Cs d -2 169 0.099405 1 Cs d -1 + 162 0.085567 1 Cs d 2 160 0.056884 1 Cs d 0 + 163 -0.051303 1 Cs d -2 161 -0.047942 1 Cs d 1 + + Vector 39 Occ=0.000000D+00 E= 6.118260D-02 + MO Center= -7.8D-07, 5.6D-07, 6.9D-07, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 168 0.641596 1 Cs d -2 171 0.479590 1 Cs d 1 - 172 -0.470864 1 Cs d 2 169 0.388537 1 Cs d -1 - 158 0.099209 1 Cs d -2 161 0.074158 1 Cs d 1 - 162 -0.072809 1 Cs d 2 159 0.060079 1 Cs d -1 - 163 -0.048179 1 Cs d -2 166 -0.036014 1 Cs d 1 - - Vector 40 Occ=0.000000D+00 E= 6.118262D-02 - MO Center= 1.5D-11, -3.1D-10, 5.6D-10, r^2= 1.8D+01 + 172 0.672765 1 Cs d 2 170 -0.533215 1 Cs d 0 + 169 -0.498942 1 Cs d -1 168 -0.155165 1 Cs d -2 + 162 0.104029 1 Cs d 2 160 -0.082450 1 Cs d 0 + 159 -0.077151 1 Cs d -1 171 0.066207 1 Cs d 1 + 167 -0.050519 1 Cs d 2 165 0.040040 1 Cs d 0 + + Vector 40 Occ=0.000000D+00 E= 6.118260D-02 + MO Center= 1.8D-07, 3.0D-07, 7.4D-07, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 169 0.606275 1 Cs d -1 170 -0.563729 1 Cs d 0 - 171 -0.518556 1 Cs d 1 172 -0.205827 1 Cs d 2 - 168 -0.133076 1 Cs d -2 159 0.093748 1 Cs d -1 - 160 -0.087169 1 Cs d 0 161 -0.080184 1 Cs d 1 - 164 -0.045527 1 Cs d -1 165 0.042332 1 Cs d 0 - - Vector 41 Occ=0.000000D+00 E= 6.118262D-02 - MO Center= -7.3D-10, 3.9D-10, 1.2D-11, r^2= 1.8D+01 + 170 0.731246 1 Cs d 0 168 -0.487630 1 Cs d -2 + 171 0.336664 1 Cs d 1 172 0.329779 1 Cs d 2 + 169 -0.140489 1 Cs d -1 160 0.113072 1 Cs d 0 + 158 -0.075401 1 Cs d -2 165 -0.054910 1 Cs d 0 + 161 0.052056 1 Cs d 1 162 0.050992 1 Cs d 2 + + Vector 41 Occ=0.000000D+00 E= 6.118260D-02 + MO Center= -2.8D-07, 7.1D-08, -1.2D-07, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 172 0.611595 1 Cs d 2 171 0.574441 1 Cs d 1 - 169 0.450173 1 Cs d -1 168 -0.254078 1 Cs d -2 - 170 -0.207585 1 Cs d 0 162 0.094570 1 Cs d 2 - 161 0.088825 1 Cs d 1 159 0.069610 1 Cs d -1 - 167 -0.045926 1 Cs d 2 166 -0.043136 1 Cs d 1 - - Vector 42 Occ=0.000000D+00 E= 9.817911D-02 - MO Center= 1.8D-10, -3.3D-10, 2.5D-11, r^2= 4.5D+01 + 169 0.616723 1 Cs d -1 171 -0.522116 1 Cs d 1 + 168 -0.507861 1 Cs d -2 172 0.300301 1 Cs d 2 + 170 -0.115229 1 Cs d 0 159 0.095363 1 Cs d -1 + 161 -0.080734 1 Cs d 1 158 -0.078530 1 Cs d -2 + 162 0.046435 1 Cs d 2 164 -0.046311 1 Cs d -1 + + Vector 42 Occ=0.000000D+00 E= 9.817902D-02 + MO Center= 4.2D-07, -8.2D-07, 1.1D-07, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 6.013983 1 Cs s 28 -5.148644 1 Cs s - 30 -3.501885 1 Cs s 27 1.765196 1 Cs s + 29 6.013981 1 Cs s 28 -5.148643 1 Cs s + 30 -3.501884 1 Cs s 27 1.765195 1 Cs s 31 1.027643 1 Cs s 25 0.382479 1 Cs s - 24 -0.252007 1 Cs s 26 -0.224572 1 Cs s - 21 0.091723 1 Cs s 23 -0.064718 1 Cs s - + 24 -0.252007 1 Cs s 26 -0.224571 1 Cs s + 21 0.091723 1 Cs s 23 -0.064719 1 Cs s + Vector 43 Occ=0.000000D+00 E= 1.391833D-01 - MO Center= 7.6D-10, -1.6D-09, 8.1D-10, r^2= 2.7D+01 + MO Center= 1.3D-06, -2.7D-06, -5.9D-07, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 90 2.289139 1 Cs py 93 -2.025174 1 Cs py - 91 1.342673 1 Cs pz 94 -1.187848 1 Cs pz - 89 -1.058041 1 Cs px 92 0.936037 1 Cs px - 87 -0.767949 1 Cs py 96 0.719283 1 Cs py - 88 -0.450434 1 Cs pz 97 0.421889 1 Cs pz - + 89 2.213536 1 Cs px 92 -1.958290 1 Cs px + 91 -1.695958 1 Cs pz 94 1.500394 1 Cs pz + 86 -0.742586 1 Cs px 95 0.695527 1 Cs px + 90 -0.621581 1 Cs py 88 0.568952 1 Cs pz + 93 0.549906 1 Cs py 97 -0.532896 1 Cs pz + Vector 44 Occ=0.000000D+00 E= 1.391833D-01 - MO Center= 1.5D-09, -2.3D-09, -1.1D-10, r^2= 2.7D+01 + MO Center= -9.7D-06, 1.5D-05, -2.8D-05, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 -1.816410 1 Cs pz 90 1.709357 1 Cs py - 94 1.606957 1 Cs pz 93 -1.512248 1 Cs py - 89 1.393245 1 Cs px 92 -1.232587 1 Cs px - 88 0.609360 1 Cs pz 87 -0.573447 1 Cs py - 97 -0.570744 1 Cs pz 96 0.537106 1 Cs py - + 91 2.160373 1 Cs pz 94 -1.911257 1 Cs pz + 90 -1.371997 1 Cs py 89 1.269956 1 Cs px + 93 1.213790 1 Cs py 92 -1.123516 1 Cs px + 88 -0.724751 1 Cs pz 97 0.678823 1 Cs pz + 87 0.460271 1 Cs py 96 -0.431103 1 Cs py + Vector 45 Occ=0.000000D+00 E= 1.391833D-01 - MO Center= 7.9D-10, -2.6D-09, -1.2D-10, r^2= 2.7D+01 + MO Center= 3.1D-06, -2.1D-06, -1.4D-06, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 2.258716 1 Cs px 92 -1.998260 1 Cs px - 91 1.749360 1 Cs pz 94 -1.547639 1 Cs pz - 86 -0.757743 1 Cs px 95 0.709723 1 Cs px - 88 -0.586867 1 Cs pz 97 0.549676 1 Cs pz - 80 -0.161675 1 Cs px 82 -0.125216 1 Cs pz - - Vector 46 Occ=0.000000D+00 E= 1.639599D-01 - MO Center= 1.7D-10, 1.4D-09, 2.7D-10, r^2= 1.1D+01 + 90 2.427682 1 Cs py 93 -2.147742 1 Cs py + 89 1.284464 1 Cs px 92 -1.136350 1 Cs px + 87 -0.814427 1 Cs py 91 0.786697 1 Cs pz + 96 0.762815 1 Cs py 94 -0.695982 1 Cs pz + 86 -0.430905 1 Cs px 95 0.403598 1 Cs px + + Vector 46 Occ=0.000000D+00 E= 1.639597D-01 + MO Center= -2.1D-06, 4.0D-06, 2.5D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 0.832705 1 Cs d -1 165 0.803849 1 Cs d 0 - 169 -0.669831 1 Cs d -1 170 -0.646618 1 Cs d 0 - 166 -0.183754 1 Cs d 1 171 0.147812 1 Cs d 1 - 154 0.112203 1 Cs d -1 159 0.110974 1 Cs d -1 - 155 0.108315 1 Cs d 0 160 0.107128 1 Cs d 0 - - Vector 47 Occ=0.000000D+00 E= 1.639599D-01 - MO Center= -1.3D-09, 2.0D-09, -4.8D-10, r^2= 1.1D+01 + 167 0.801216 1 Cs d 2 163 0.754113 1 Cs d -2 + 172 -0.644501 1 Cs d 2 168 -0.606611 1 Cs d -2 + 165 0.350425 1 Cs d 0 170 -0.281883 1 Cs d 0 + 166 -0.208530 1 Cs d 1 171 0.167742 1 Cs d 1 + 157 0.107960 1 Cs d 2 162 0.106777 1 Cs d 2 + + Vector 47 Occ=0.000000D+00 E= 1.639597D-01 + MO Center= 2.8D-08, 3.0D-06, 4.5D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 1.017039 1 Cs d 2 172 -0.818109 1 Cs d 2 - 166 -0.419353 1 Cs d 1 163 -0.389561 1 Cs d -2 - 171 0.337329 1 Cs d 1 168 0.313364 1 Cs d -2 - 157 0.137041 1 Cs d 2 162 0.135540 1 Cs d 2 - 164 -0.123790 1 Cs d -1 169 0.099577 1 Cs d -1 - - Vector 48 Occ=0.000000D+00 E= 1.639599D-01 - MO Center= -6.0D-10, 1.3D-09, -1.4D-09, r^2= 1.1D+01 + 163 0.718540 1 Cs d -2 164 0.718379 1 Cs d -1 + 168 -0.577996 1 Cs d -2 169 -0.577866 1 Cs d -1 + 167 -0.543056 1 Cs d 2 172 0.436836 1 Cs d 2 + 165 -0.221925 1 Cs d 0 170 0.178517 1 Cs d 0 + 153 0.096820 1 Cs d -2 154 0.096798 1 Cs d -1 + + Vector 48 Occ=0.000000D+00 E= 1.639597D-01 + MO Center= -6.7D-07, -3.9D-08, 2.7D-08, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.794905 1 Cs d -2 168 -0.639424 1 Cs d -2 - 167 0.479390 1 Cs d 2 165 -0.448166 1 Cs d 0 - 164 0.439516 1 Cs d -1 172 -0.385623 1 Cs d 2 - 170 0.360506 1 Cs d 0 166 0.352967 1 Cs d 1 - 169 -0.353548 1 Cs d -1 171 -0.283928 1 Cs d 1 - - Vector 49 Occ=0.000000D+00 E= 1.639599D-01 - MO Center= 2.4D-10, 6.5D-10, 3.0D-10, r^2= 1.1D+01 + 164 0.707194 1 Cs d -1 166 -0.702145 1 Cs d 1 + 169 -0.568869 1 Cs d -1 171 0.564808 1 Cs d 1 + 163 -0.505790 1 Cs d -2 168 0.406859 1 Cs d -2 + 167 0.360587 1 Cs d 2 172 -0.290057 1 Cs d 2 + 154 0.095291 1 Cs d -1 156 -0.094610 1 Cs d 1 + + Vector 49 Occ=0.000000D+00 E= 1.639597D-01 + MO Center= -1.3D-06, 3.0D-07, 2.6D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 0.852965 1 Cs d 1 171 -0.686128 1 Cs d 1 - 165 0.602420 1 Cs d 0 170 -0.484589 1 Cs d 0 - 164 -0.424622 1 Cs d -1 169 0.341567 1 Cs d -1 - 167 0.330943 1 Cs d 2 172 -0.266211 1 Cs d 2 - 156 0.114933 1 Cs d 1 161 0.113674 1 Cs d 1 - - Vector 50 Occ=0.000000D+00 E= 1.639599D-01 - MO Center= -1.9D-09, 2.1D-09, 7.2D-10, r^2= 1.1D+01 + 165 1.091412 1 Cs d 0 170 -0.877935 1 Cs d 0 + 167 -0.301403 1 Cs d 2 164 0.251074 1 Cs d -1 + 172 0.242450 1 Cs d 2 169 -0.201965 1 Cs d -1 + 155 0.147062 1 Cs d 0 160 0.145452 1 Cs d 0 + 166 0.135272 1 Cs d 1 163 -0.130157 1 Cs d -2 + + Vector 50 Occ=0.000000D+00 E= 1.639597D-01 + MO Center= 9.6D-06, -1.6D-05, 2.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.771973 1 Cs d -2 168 -0.620977 1 Cs d -2 - 166 -0.564397 1 Cs d 1 164 -0.545988 1 Cs d -1 - 171 0.454002 1 Cs d 1 169 0.439194 1 Cs d -1 - 165 0.409108 1 Cs d 0 170 -0.329088 1 Cs d 0 - 153 0.104020 1 Cs d -2 158 0.102880 1 Cs d -2 - - Vector 51 Occ=0.000000D+00 E= 2.966017D-01 - MO Center= 1.3D-11, 3.9D-10, -8.0D-11, r^2= 7.9D+00 + 166 0.906496 1 Cs d 1 171 -0.729186 1 Cs d 1 + 164 0.545608 1 Cs d -1 167 0.471782 1 Cs d 2 + 169 -0.438889 1 Cs d -1 172 -0.379501 1 Cs d 2 + 163 -0.150171 1 Cs d -2 165 -0.125490 1 Cs d 0 + 156 0.122146 1 Cs d 1 161 0.120809 1 Cs d 1 + + Vector 51 Occ=0.000000D+00 E= 2.966016D-01 + MO Center= 5.3D-08, -1.1D-08, -3.3D-08, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 196 0.854856 1 Cs f -1 198 -0.517378 1 Cs f 1 - 194 0.339225 1 Cs f -3 197 -0.228618 1 Cs f 0 - 200 0.179225 1 Cs f 3 189 -0.151388 1 Cs f -1 - 199 0.096396 1 Cs f 2 191 0.091623 1 Cs f 1 - 182 0.075684 1 Cs f -1 187 -0.060074 1 Cs f -3 - - Vector 52 Occ=0.000000D+00 E= 2.966017D-01 - MO Center= -2.0D-10, 5.8D-10, -1.5D-10, r^2= 7.9D+00 + 197 0.893970 1 Cs f 0 195 0.328983 1 Cs f -2 + 200 0.307395 1 Cs f 3 199 -0.302017 1 Cs f 2 + 198 -0.275399 1 Cs f 1 196 -0.177006 1 Cs f -1 + 190 -0.158315 1 Cs f 0 194 0.083274 1 Cs f -3 + 183 0.079147 1 Cs f 0 188 -0.058260 1 Cs f -2 + + Vector 52 Occ=0.000000D+00 E= 2.966016D-01 + MO Center= -1.5D-07, 1.7D-07, 1.2D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 199 0.791150 1 Cs f 2 195 0.510398 1 Cs f -2 - 197 0.412054 1 Cs f 0 198 -0.252090 1 Cs f 1 - 200 -0.221823 1 Cs f 3 194 -0.195533 1 Cs f -3 - 192 -0.140106 1 Cs f 2 188 -0.090387 1 Cs f -2 - 190 -0.072971 1 Cs f 0 185 0.070044 1 Cs f 2 - - Vector 53 Occ=0.000000D+00 E= 2.966017D-01 - MO Center= -4.8D-11, 1.6D-10, -1.4D-10, r^2= 7.9D+00 + 198 0.737470 1 Cs f 1 199 -0.586267 1 Cs f 2 + 195 -0.428351 1 Cs f -2 200 0.280415 1 Cs f 3 + 194 0.199395 1 Cs f -3 191 -0.130600 1 Cs f 1 + 192 0.103823 1 Cs f 2 196 0.097417 1 Cs f -1 + 197 0.091051 1 Cs f 0 188 0.075857 1 Cs f -2 + + Vector 53 Occ=0.000000D+00 E= 2.966016D-01 + MO Center= -6.7D-08, 3.0D-07, 1.9D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 197 0.866173 1 Cs f 0 200 0.527640 1 Cs f 3 - 195 -0.349609 1 Cs f -2 198 -0.171635 1 Cs f 1 - 190 -0.153392 1 Cs f 0 199 -0.145329 1 Cs f 2 - 193 -0.093441 1 Cs f 3 183 0.076686 1 Cs f 0 - 188 0.061913 1 Cs f -2 194 -0.053989 1 Cs f -3 - - Vector 54 Occ=0.000000D+00 E= 2.966017D-01 - MO Center= -3.9D-10, 4.6D-10, -9.9D-11, r^2= 7.9D+00 + 196 0.915981 1 Cs f -1 199 -0.345107 1 Cs f 2 + 195 0.341622 1 Cs f -2 194 -0.259005 1 Cs f -3 + 198 -0.163872 1 Cs f 1 189 -0.162213 1 Cs f -1 + 200 0.141389 1 Cs f 3 197 -0.135917 1 Cs f 0 + 182 0.081096 1 Cs f -1 192 0.061116 1 Cs f 2 + + Vector 54 Occ=0.000000D+00 E= 2.966016D-01 + MO Center= -1.2D-07, 5.7D-08, 9.2D-08, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 194 0.902630 1 Cs f -3 196 -0.441805 1 Cs f -1 - 195 0.330744 1 Cs f -2 198 -0.223081 1 Cs f 1 - 187 -0.159848 1 Cs f -3 197 0.141462 1 Cs f 0 - 199 -0.133854 1 Cs f 2 180 0.079914 1 Cs f -3 - 189 0.078240 1 Cs f -1 188 -0.058572 1 Cs f -2 - - Vector 55 Occ=0.000000D+00 E= 2.966017D-01 - MO Center= -1.1D-10, 4.4D-10, 2.4D-10, r^2= 7.9D+00 + 195 0.850563 1 Cs f -2 198 0.472100 1 Cs f 1 + 194 0.325180 1 Cs f -3 197 -0.264791 1 Cs f 0 + 200 0.208398 1 Cs f 3 196 -0.169557 1 Cs f -1 + 188 -0.150628 1 Cs f -2 199 0.113379 1 Cs f 2 + 191 -0.083605 1 Cs f 1 181 0.075304 1 Cs f -2 + + Vector 55 Occ=0.000000D+00 E= 2.966016D-01 + MO Center= -3.1D-07, 1.3D-07, -2.2D-08, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 200 0.780451 1 Cs f 3 195 0.646610 1 Cs f -2 - 194 -0.288361 1 Cs f -3 197 -0.253301 1 Cs f 0 - 199 -0.143872 1 Cs f 2 193 -0.138211 1 Cs f 3 - 188 -0.114509 1 Cs f -2 196 -0.108206 1 Cs f -1 - 186 0.069097 1 Cs f 3 181 0.057247 1 Cs f -2 - - Vector 56 Occ=0.000000D+00 E= 2.966017D-01 - MO Center= -3.1D-10, 3.0D-10, 2.6D-11, r^2= 7.9D+00 + 200 0.701330 1 Cs f 3 198 -0.522732 1 Cs f 1 + 197 -0.488108 1 Cs f 0 194 0.289337 1 Cs f -3 + 199 -0.219949 1 Cs f 2 196 -0.216305 1 Cs f -1 + 195 -0.158066 1 Cs f -2 193 -0.124200 1 Cs f 3 + 191 0.092571 1 Cs f 1 190 0.086440 1 Cs f 0 + + Vector 56 Occ=0.000000D+00 E= 2.966016D-01 + MO Center= -1.6D-07, 6.0D-07, 2.8D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 199 0.653698 1 Cs f 2 195 -0.533788 1 Cs f -2 - 200 0.439190 1 Cs f 3 196 -0.378757 1 Cs f -1 - 197 -0.361899 1 Cs f 0 194 0.131682 1 Cs f -3 - 192 -0.115764 1 Cs f 2 198 -0.101595 1 Cs f 1 - 188 0.094529 1 Cs f -2 193 -0.077777 1 Cs f 3 - + 199 0.656993 1 Cs f 2 194 0.580049 1 Cs f -3 + 196 0.494762 1 Cs f -1 200 0.278593 1 Cs f 3 + 197 0.261092 1 Cs f 0 195 -0.217459 1 Cs f -2 + 192 -0.116348 1 Cs f 2 187 -0.102722 1 Cs f -3 + 189 -0.087618 1 Cs f -1 185 0.058167 1 Cs f 2 + Vector 57 Occ=0.000000D+00 E= 2.966017D-01 - MO Center= -2.2D-10, 3.2D-10, 7.1D-12, r^2= 7.9D+00 + MO Center= -2.9D-07, 3.0D-07, 9.6D-09, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 198 0.886654 1 Cs f 1 194 0.368475 1 Cs f -3 - 196 0.351024 1 Cs f -1 199 0.291478 1 Cs f 2 - 200 0.212822 1 Cs f 3 191 -0.157019 1 Cs f 1 - 197 0.140615 1 Cs f 0 195 0.109797 1 Cs f -2 - 184 0.078500 1 Cs f 1 187 -0.065254 1 Cs f -3 - - Vector 58 Occ=0.000000D+00 E= 3.764671D-01 - MO Center= 2.9D-10, -7.1D-10, 1.0D-10, r^2= 1.5D+01 + 194 0.753350 1 Cs f -3 200 -0.633407 1 Cs f 3 + 199 -0.400415 1 Cs f 2 198 -0.251537 1 Cs f 1 + 187 -0.133412 1 Cs f -3 193 0.112171 1 Cs f 3 + 196 0.084018 1 Cs f -1 192 0.070910 1 Cs f 2 + 197 -0.068915 1 Cs f 0 180 0.066698 1 Cs f -3 + + Vector 58 Occ=0.000000D+00 E= 3.764670D-01 + MO Center= 7.9D-07, -8.9D-07, -4.7D-07, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 6.755036 1 Cs s 28 -6.233715 1 Cs s - 29 3.825468 1 Cs s 26 -3.724726 1 Cs s - 30 -1.769418 1 Cs s 25 0.621741 1 Cs s + 29 3.825469 1 Cs s 26 -3.724726 1 Cs s + 30 -1.769419 1 Cs s 25 0.621741 1 Cs s 23 0.561534 1 Cs s 31 0.497083 1 Cs s 22 -0.245762 1 Cs s 24 -0.145366 1 Cs s - - Vector 59 Occ=0.000000D+00 E= 4.533475D-01 - MO Center= 2.2D-11, -5.8D-11, -2.4D-11, r^2= 6.8D+00 + + Vector 59 Occ=0.000000D+00 E= 4.533472D-01 + MO Center= 1.3D-07, -1.2D-07, -2.0D-07, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 1.167079 1 Cs d -1 159 -1.006777 1 Cs d -1 - 163 0.684027 1 Cs d -2 165 0.648151 1 Cs d 0 - 158 -0.590073 1 Cs d -2 160 -0.559126 1 Cs d 0 - 169 -0.501769 1 Cs d -1 168 -0.294088 1 Cs d -2 - 170 -0.278664 1 Cs d 0 167 -0.262635 1 Cs d 2 - - Vector 60 Occ=0.000000D+00 E= 4.533475D-01 - MO Center= -2.1D-11, -2.8D-11, -3.4D-12, r^2= 6.8D+00 + 166 0.938783 1 Cs d 1 164 0.879461 1 Cs d -1 + 165 0.819734 1 Cs d 0 161 -0.809838 1 Cs d 1 + 159 -0.758664 1 Cs d -1 160 -0.707141 1 Cs d 0 + 171 -0.403617 1 Cs d 1 169 -0.378112 1 Cs d -1 + 170 -0.352433 1 Cs d 0 146 0.108265 1 Cs d 1 + + Vector 60 Occ=0.000000D+00 E= 4.533472D-01 + MO Center= 1.2D-07, 9.2D-09, -2.0D-08, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 1.305108 1 Cs d -2 158 -1.125848 1 Cs d -2 - 165 -0.623332 1 Cs d 0 168 -0.561113 1 Cs d -2 - 160 0.537715 1 Cs d 0 164 -0.339424 1 Cs d -1 - 166 0.306488 1 Cs d 1 159 0.292803 1 Cs d -1 - 170 0.267993 1 Cs d 0 161 -0.264391 1 Cs d 1 - - Vector 61 Occ=0.000000D+00 E= 4.533475D-01 - MO Center= 6.7D-11, -9.7D-12, -1.0D-11, r^2= 6.8D+00 + 167 1.170497 1 Cs d 2 162 -1.009725 1 Cs d 2 + 165 -0.791021 1 Cs d 0 160 0.682372 1 Cs d 0 + 166 0.501056 1 Cs d 1 172 -0.503239 1 Cs d 2 + 161 -0.432234 1 Cs d 1 170 0.340089 1 Cs d 0 + 163 0.240151 1 Cs d -2 171 -0.215422 1 Cs d 1 + + Vector 61 Occ=0.000000D+00 E= 4.533473D-01 + MO Center= 1.1D-07, -4.2D-07, 8.9D-08, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 1.314929 1 Cs d 1 161 -1.134320 1 Cs d 1 - 171 -0.565335 1 Cs d 1 164 0.488410 1 Cs d -1 - 159 -0.421325 1 Cs d -1 165 -0.395611 1 Cs d 0 - 160 0.341272 1 Cs d 0 167 -0.332052 1 Cs d 2 - 163 -0.321827 1 Cs d -2 162 0.286443 1 Cs d 2 - - Vector 62 Occ=0.000000D+00 E= 4.533475D-01 - MO Center= -1.6D-11, -5.0D-11, -1.9D-11, r^2= 6.8D+00 + 165 1.018243 1 Cs d 0 160 -0.878384 1 Cs d 0 + 167 0.867148 1 Cs d 2 162 -0.748043 1 Cs d 2 + 164 -0.626982 1 Cs d -1 159 0.540864 1 Cs d -1 + 170 -0.437779 1 Cs d 0 172 -0.372818 1 Cs d 2 + 166 -0.308011 1 Cs d 1 169 0.269562 1 Cs d -1 + + Vector 62 Occ=0.000000D+00 E= 4.533473D-01 + MO Center= 3.2D-08, 6.4D-09, 1.7D-08, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 1.095725 1 Cs d 0 160 -0.945224 1 Cs d 0 - 166 0.699623 1 Cs d 1 167 0.640231 1 Cs d 2 - 161 -0.603528 1 Cs d 1 162 -0.552294 1 Cs d 2 - 170 -0.471092 1 Cs d 0 164 -0.466200 1 Cs d -1 - 159 0.402166 1 Cs d -1 171 -0.300793 1 Cs d 1 - - Vector 63 Occ=0.000000D+00 E= 4.533475D-01 - MO Center= 4.4D-11, -4.3D-11, 4.5D-11, r^2= 6.8D+00 + 166 -0.952530 1 Cs d 1 164 0.880676 1 Cs d -1 + 161 0.821697 1 Cs d 1 159 -0.759712 1 Cs d -1 + 163 -0.678145 1 Cs d -2 158 0.585000 1 Cs d -2 + 167 0.439488 1 Cs d 2 171 0.409527 1 Cs d 1 + 162 -0.379123 1 Cs d 2 169 -0.378634 1 Cs d -1 + + Vector 63 Occ=0.000000D+00 E= 4.533473D-01 + MO Center= -2.4D-08, -1.9D-07, -7.6D-09, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 1.308381 1 Cs d 2 162 -1.128671 1 Cs d 2 - 164 0.636202 1 Cs d -1 172 -0.562520 1 Cs d 2 - 159 -0.548818 1 Cs d -1 165 -0.414917 1 Cs d 0 - 160 0.357927 1 Cs d 0 169 -0.273526 1 Cs d -1 - 163 -0.206282 1 Cs d -2 158 0.177948 1 Cs d -2 - - Vector 64 Occ=0.000000D+00 E= 4.992020D-01 - MO Center= -9.4D-10, 7.3D-10, -1.9D-11, r^2= 1.0D+01 + 163 1.322587 1 Cs d -2 158 -1.140925 1 Cs d -2 + 164 0.601962 1 Cs d -1 168 -0.568628 1 Cs d -2 + 159 -0.519281 1 Cs d -1 166 -0.450965 1 Cs d 1 + 161 0.389022 1 Cs d 1 169 -0.258805 1 Cs d -1 + 171 0.193886 1 Cs d 1 143 0.152528 1 Cs d -2 + + Vector 64 Occ=0.000000D+00 E= 4.992019D-01 + MO Center= -1.0D-06, 3.6D-07, 1.0D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 3.103597 1 Cs px 89 -2.454557 1 Cs px - 83 -1.744316 1 Cs px 87 -1.686755 1 Cs py - 90 1.334012 1 Cs py 92 1.236978 1 Cs px - 84 0.948008 1 Cs py 93 -0.672278 1 Cs py - 95 -0.380430 1 Cs px 74 0.257987 1 Cs px - - Vector 65 Occ=0.000000D+00 E= 4.992020D-01 - MO Center= -5.2D-12, 5.5D-10, -4.5D-10, r^2= 1.0D+01 + 88 2.719153 1 Cs pz 86 -2.229415 1 Cs px + 91 -2.150510 1 Cs pz 89 1.763189 1 Cs px + 85 -1.528247 1 Cs pz 83 1.252999 1 Cs px + 94 1.083753 1 Cs pz 92 -0.888562 1 Cs px + 87 -0.336972 1 Cs py 97 -0.333306 1 Cs pz + + Vector 65 Occ=0.000000D+00 E= 4.992019D-01 + MO Center= -1.0D-06, 7.2D-07, -3.7D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 2.921748 1 Cs pz 91 -2.310737 1 Cs pz - 87 -1.749486 1 Cs py 85 -1.642112 1 Cs pz - 90 1.383624 1 Cs py 94 1.164500 1 Cs pz - 84 0.983264 1 Cs py 86 -0.938254 1 Cs px - 89 0.742041 1 Cs px 93 -0.697280 1 Cs py - - Vector 66 Occ=0.000000D+00 E= 4.992020D-01 - MO Center= 6.3D-11, 6.7D-10, 2.7D-10, r^2= 1.0D+01 + 86 2.554579 1 Cs px 89 -2.020352 1 Cs px + 88 1.905726 1 Cs pz 87 -1.523145 1 Cs py + 91 -1.507191 1 Cs pz 83 -1.435751 1 Cs px + 90 1.204617 1 Cs py 85 -1.071076 1 Cs pz + 92 1.018160 1 Cs px 84 0.856054 1 Cs py + + Vector 66 Occ=0.000000D+00 E= 4.992019D-01 + MO Center= -7.6D-09, 1.4D-06, 5.9D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 2.563550 1 Cs py 90 -2.027447 1 Cs py - 88 1.985156 1 Cs pz 91 -1.570010 1 Cs pz - 84 -1.440793 1 Cs py 86 1.401785 1 Cs px - 85 -1.115718 1 Cs pz 89 -1.108637 1 Cs px - 93 1.021735 1 Cs py 83 -0.787846 1 Cs px - - Vector 67 Occ=0.000000D+00 E= 7.480757D-01 - MO Center= -2.6D-11, -1.4D-11, 6.8D-12, r^2= 3.5D+00 + 87 3.169245 1 Cs py 90 -2.506476 1 Cs py + 84 -1.781212 1 Cs py 93 1.263143 1 Cs py + 88 1.205011 1 Cs pz 86 0.990691 1 Cs px + 91 -0.953013 1 Cs pz 89 -0.783513 1 Cs px + 85 -0.677253 1 Cs pz 83 -0.556799 1 Cs px + + Vector 67 Occ=0.000000D+00 E= 7.480754D-01 + MO Center= -6.5D-08, -5.0D-07, 1.8D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 190 0.818332 1 Cs f 0 192 -0.498192 1 Cs f 2 - 197 -0.472182 1 Cs f 0 187 -0.462437 1 Cs f -3 - 193 -0.401635 1 Cs f 3 191 0.312854 1 Cs f 1 - 199 0.287460 1 Cs f 2 194 0.266829 1 Cs f -3 - 189 -0.265429 1 Cs f -1 200 0.231746 1 Cs f 3 - - Vector 68 Occ=0.000000D+00 E= 7.480757D-01 - MO Center= -1.4D-11, 3.0D-11, -5.5D-11, r^2= 3.5D+00 + 191 0.842015 1 Cs f 1 193 -0.635344 1 Cs f 3 + 192 0.547724 1 Cs f 2 198 -0.485847 1 Cs f 1 + 200 0.366597 1 Cs f 3 199 -0.316040 1 Cs f 2 + 190 -0.157818 1 Cs f 0 188 -0.146094 1 Cs f -2 + 177 0.137114 1 Cs f 1 179 -0.103460 1 Cs f 3 + + Vector 68 Occ=0.000000D+00 E= 7.480754D-01 + MO Center= -1.1D-07, -4.0D-08, 2.8D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 188 0.833032 1 Cs f -2 187 0.587160 1 Cs f -3 - 193 -0.505978 1 Cs f 3 195 -0.480664 1 Cs f -2 - 194 -0.338795 1 Cs f -3 200 0.291952 1 Cs f 3 - 189 -0.271871 1 Cs f -1 191 0.234477 1 Cs f 1 - 192 -0.175216 1 Cs f 2 196 0.156871 1 Cs f -1 - - Vector 69 Occ=0.000000D+00 E= 7.480757D-01 - MO Center= -4.1D-11, -1.5D-11, -1.2D-11, r^2= 3.5D+00 + 192 0.862447 1 Cs f 2 187 0.586989 1 Cs f -3 + 199 -0.497637 1 Cs f 2 190 -0.410880 1 Cs f 0 + 194 -0.338696 1 Cs f -3 191 -0.332652 1 Cs f 1 + 193 0.292478 1 Cs f 3 197 0.237080 1 Cs f 0 + 198 0.191942 1 Cs f 1 200 -0.168762 1 Cs f 3 + + Vector 69 Occ=0.000000D+00 E= 7.480754D-01 + MO Center= -2.0D-08, 3.1D-09, 2.8D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 0.843142 1 Cs f 1 187 -0.543779 1 Cs f -3 - 190 -0.542412 1 Cs f 0 198 -0.486498 1 Cs f 1 - 192 0.348439 1 Cs f 2 194 0.313764 1 Cs f -3 - 197 0.312975 1 Cs f 0 199 -0.201051 1 Cs f 2 - 193 -0.160617 1 Cs f 3 189 -0.141750 1 Cs f -1 - - Vector 70 Occ=0.000000D+00 E= 7.480757D-01 - MO Center= -2.1D-12, 5.2D-11, -2.2D-11, r^2= 3.5D+00 + 187 0.751133 1 Cs f -3 190 0.733898 1 Cs f 0 + 188 -0.437433 1 Cs f -2 194 -0.433408 1 Cs f -3 + 197 -0.423463 1 Cs f 0 189 -0.350176 1 Cs f -1 + 195 0.252402 1 Cs f -2 193 -0.223414 1 Cs f 3 + 196 0.202053 1 Cs f -1 200 0.128911 1 Cs f 3 + + Vector 70 Occ=0.000000D+00 E= 7.480754D-01 + MO Center= 1.7D-08, 3.5D-08, 5.4D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 193 0.950420 1 Cs f 3 200 -0.548398 1 Cs f 3 - 192 -0.535943 1 Cs f 2 191 0.408313 1 Cs f 1 - 199 0.309242 1 Cs f 2 189 -0.249324 1 Cs f -1 - 198 -0.235599 1 Cs f 1 188 0.197281 1 Cs f -2 - 179 0.154767 1 Cs f 3 196 0.143862 1 Cs f -1 - - Vector 71 Occ=0.000000D+00 E= 7.480757D-01 - MO Center= -3.4D-11, 5.9D-11, -1.4D-11, r^2= 3.5D+00 + 189 0.982807 1 Cs f -1 196 -0.567085 1 Cs f -1 + 188 -0.425824 1 Cs f -2 190 0.424637 1 Cs f 0 + 192 0.296152 1 Cs f 2 195 0.245703 1 Cs f -2 + 197 -0.245018 1 Cs f 0 193 0.180875 1 Cs f 3 + 199 -0.170882 1 Cs f 2 175 0.160041 1 Cs f -1 + + Vector 71 Occ=0.000000D+00 E= 7.480754D-01 + MO Center= 1.1D-08, 7.8D-08, 3.3D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 0.894950 1 Cs f -1 188 0.583999 1 Cs f -2 - 196 -0.516391 1 Cs f -1 190 0.391067 1 Cs f 0 - 195 -0.336971 1 Cs f -2 192 0.236309 1 Cs f 2 - 197 -0.225648 1 Cs f 0 191 0.215221 1 Cs f 1 - 187 -0.193480 1 Cs f -3 193 0.183237 1 Cs f 3 - - Vector 72 Occ=0.000000D+00 E= 7.480757D-01 - MO Center= 2.0D-12, 2.4D-11, 4.5D-11, r^2= 3.5D+00 + 193 -0.601864 1 Cs f 3 187 0.553599 1 Cs f -3 + 189 0.548881 1 Cs f -1 190 -0.501944 1 Cs f 0 + 192 -0.468499 1 Cs f 2 200 0.347279 1 Cs f 3 + 194 -0.319430 1 Cs f -3 196 -0.316708 1 Cs f -1 + 197 0.289624 1 Cs f 0 199 0.270327 1 Cs f 2 + + Vector 72 Occ=0.000000D+00 E= 7.480754D-01 + MO Center= -5.9D-08, 7.6D-08, -5.9D-09, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 187 0.733481 1 Cs f -3 191 0.621659 1 Cs f 1 - 188 -0.614404 1 Cs f -2 194 -0.423223 1 Cs f -3 - 198 -0.358701 1 Cs f 1 195 0.354515 1 Cs f -2 - 189 0.345770 1 Cs f -1 196 -0.199511 1 Cs f -1 - 190 0.185998 1 Cs f 0 173 0.119441 1 Cs f -3 - - Vector 73 Occ=0.000000D+00 E= 7.480757D-01 - MO Center= 1.9D-11, 6.1D-11, 3.4D-11, r^2= 3.5D+00 + 188 1.006789 1 Cs f -2 195 -0.580923 1 Cs f -2 + 190 0.547383 1 Cs f 0 197 -0.315843 1 Cs f 0 + 193 -0.279601 1 Cs f 3 189 0.212974 1 Cs f -1 + 174 0.163946 1 Cs f -2 200 0.161331 1 Cs f 3 + 192 0.158881 1 Cs f 2 196 -0.122887 1 Cs f -1 + + Vector 73 Occ=0.000000D+00 E= 7.480754D-01 + MO Center= 7.2D-08, 1.6D-07, -2.2D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.851087 1 Cs f 2 189 -0.566552 1 Cs f -1 - 190 0.549898 1 Cs f 0 199 -0.491082 1 Cs f 2 - 196 0.326904 1 Cs f -1 197 -0.317294 1 Cs f 0 - 193 0.276525 1 Cs f 3 187 0.170644 1 Cs f -3 - 200 -0.159557 1 Cs f 3 178 0.138592 1 Cs f 2 - + 191 0.787589 1 Cs f 1 193 0.675162 1 Cs f 3 + 187 0.468901 1 Cs f -3 198 -0.454444 1 Cs f 1 + 200 -0.389573 1 Cs f 3 192 -0.301002 1 Cs f 2 + 194 -0.270559 1 Cs f -3 188 0.213482 1 Cs f -2 + 189 0.179003 1 Cs f -1 199 0.173680 1 Cs f 2 + Vector 74 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -2.7D-11, 2.0D-11, 6.6D-12, r^2= 2.9D+00 + MO Center= -1.0D-07, 6.2D-08, 3.9D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 214 0.779675 1 Cs g 0 216 -0.374505 1 Cs g 2 - 210 -0.254467 1 Cs g -4 213 0.251978 1 Cs g -1 - 218 0.194174 1 Cs g 4 212 -0.182958 1 Cs g -2 - 217 -0.141019 1 Cs g 3 215 -0.138472 1 Cs g 1 - 211 -0.092069 1 Cs g -3 - + 215 0.662244 1 Cs g 1 218 0.463383 1 Cs g 4 + 217 -0.321357 1 Cs g 3 216 -0.309504 1 Cs g 2 + 213 0.270908 1 Cs g -1 211 -0.243359 1 Cs g -3 + 210 -0.089484 1 Cs g -4 212 -0.034474 1 Cs g -2 + 214 -0.030700 1 Cs g 0 + Vector 75 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -4.0D-11, 1.0D-10, -1.0D-11, r^2= 2.9D+00 + MO Center= -7.0D-08, 2.9D-08, 1.8D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 216 0.584738 1 Cs g 2 210 0.506902 1 Cs g -4 - 211 -0.422103 1 Cs g -3 212 -0.272173 1 Cs g -2 - 218 0.266581 1 Cs g 4 214 0.260622 1 Cs g 0 - 213 0.052693 1 Cs g -1 217 0.041777 1 Cs g 3 - + 216 0.559318 1 Cs g 2 217 -0.543686 1 Cs g 3 + 214 -0.349236 1 Cs g 0 213 -0.297661 1 Cs g -1 + 210 -0.279213 1 Cs g -4 218 -0.188669 1 Cs g 4 + 215 0.161283 1 Cs g 1 212 0.149179 1 Cs g -2 + 211 -0.119520 1 Cs g -3 + Vector 76 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -5.7D-11, 1.1D-10, 1.3D-13, r^2= 2.9D+00 + MO Center= -7.0D-08, 5.2D-08, 4.0D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 212 0.560850 1 Cs g -2 218 -0.490163 1 Cs g 4 - 211 -0.381891 1 Cs g -3 210 0.340123 1 Cs g -4 - 214 0.293096 1 Cs g 0 216 -0.204271 1 Cs g 2 - 213 -0.194856 1 Cs g -1 217 0.101109 1 Cs g 3 - 215 -0.054281 1 Cs g 1 - + 214 0.560479 1 Cs g 0 215 -0.445049 1 Cs g 1 + 217 -0.407296 1 Cs g 3 211 -0.352728 1 Cs g -3 + 210 -0.322312 1 Cs g -4 216 -0.217618 1 Cs g 2 + 212 0.193164 1 Cs g -2 213 -0.048774 1 Cs g -1 + 218 0.040761 1 Cs g 4 + Vector 77 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= 1.4D-12, 4.9D-11, -1.3D-11, r^2= 2.9D+00 + MO Center= -5.3D-08, 5.6D-07, 6.9D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 212 0.617749 1 Cs g -2 215 -0.478605 1 Cs g 1 - 213 0.422672 1 Cs g -1 218 0.322254 1 Cs g 4 - 216 0.271052 1 Cs g 2 210 -0.113764 1 Cs g -4 - 217 -0.095021 1 Cs g 3 214 -0.079415 1 Cs g 0 - + 212 0.756008 1 Cs g -2 210 -0.355829 1 Cs g -4 + 211 0.302389 1 Cs g -3 215 0.274778 1 Cs g 1 + 217 0.263812 1 Cs g 3 216 -0.178684 1 Cs g 2 + 218 -0.135689 1 Cs g 4 213 -0.072662 1 Cs g -1 + 214 0.069193 1 Cs g 0 + Vector 78 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -3.0D-11, 5.7D-11, -3.4D-12, r^2= 2.9D+00 + MO Center= -1.3D-08, 4.0D-08, 8.1D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 215 0.706118 1 Cs g 1 212 0.359419 1 Cs g -2 - 211 0.355268 1 Cs g -3 214 0.341275 1 Cs g 0 - 216 0.308213 1 Cs g 2 210 -0.109541 1 Cs g -4 - 213 0.090774 1 Cs g -1 217 0.089144 1 Cs g 3 - 218 0.038177 1 Cs g 4 - + 214 0.636938 1 Cs g 0 215 0.422856 1 Cs g 1 + 212 -0.410451 1 Cs g -2 218 -0.294130 1 Cs g 4 + 216 0.253029 1 Cs g 2 210 -0.214826 1 Cs g -4 + 211 0.200498 1 Cs g -3 217 0.056894 1 Cs g 3 + 213 -0.044918 1 Cs g -1 + Vector 79 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -2.5D-11, 1.0D-10, -2.6D-12, r^2= 2.9D+00 + MO Center= -6.6D-08, 5.0D-08, 3.8D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 213 0.806624 1 Cs g -1 218 -0.487834 1 Cs g 4 - 210 0.205199 1 Cs g -4 212 -0.192842 1 Cs g -2 - 214 -0.097807 1 Cs g 0 217 0.083608 1 Cs g 3 - 211 0.069048 1 Cs g -3 215 0.069075 1 Cs g 1 - 216 -0.033052 1 Cs g 2 - + 210 0.560846 1 Cs g -4 213 -0.485507 1 Cs g -1 + 216 -0.404539 1 Cs g 2 217 -0.363888 1 Cs g 3 + 218 -0.286214 1 Cs g 4 215 0.173593 1 Cs g 1 + 211 0.154970 1 Cs g -3 214 0.092993 1 Cs g 0 + 212 0.063715 1 Cs g -2 + Vector 80 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -6.9D-11, 6.6D-11, -8.8D-12, r^2= 2.9D+00 + MO Center= -7.3D-08, 6.7D-08, -9.8D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 211 0.683305 1 Cs g -3 215 -0.450894 1 Cs g 1 - 210 0.301213 1 Cs g -4 214 0.286369 1 Cs g 0 - 217 0.265909 1 Cs g 3 213 -0.187951 1 Cs g -1 - 216 0.138304 1 Cs g 2 218 -0.135914 1 Cs g 4 - 212 -0.092337 1 Cs g -2 - + 211 0.702237 1 Cs g -3 218 0.569918 1 Cs g 4 + 217 -0.233751 1 Cs g 3 213 -0.216600 1 Cs g -1 + 215 -0.182372 1 Cs g 1 210 -0.160460 1 Cs g -4 + 212 -0.124334 1 Cs g -2 214 0.025957 1 Cs g 0 + Vector 81 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -3.0D-11, 8.9D-11, -2.3D-11, r^2= 2.9D+00 + MO Center= -5.4D-09, 9.1D-08, 2.0D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 218 0.532238 1 Cs g 4 216 -0.528819 1 Cs g 2 - 210 0.516077 1 Cs g -4 217 0.265145 1 Cs g 3 - 215 0.180745 1 Cs g 1 214 -0.137977 1 Cs g 0 - 213 0.128863 1 Cs g -1 212 0.121892 1 Cs g -2 - 211 0.111234 1 Cs g -3 - + 213 0.630585 1 Cs g -1 210 0.412045 1 Cs g -4 + 212 0.323406 1 Cs g -2 216 0.323941 1 Cs g 2 + 217 -0.318319 1 Cs g 3 211 0.259888 1 Cs g -3 + 214 0.209767 1 Cs g 0 218 -0.059714 1 Cs g 4 + 215 -0.041505 1 Cs g 1 + Vector 82 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -4.4D-11, 8.4D-11, 2.0D-11, r^2= 2.9D+00 + MO Center= -6.0D-08, 1.2D-07, 1.8D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 217 0.893464 1 Cs g 3 210 -0.365524 1 Cs g -4 - 211 -0.228415 1 Cs g -3 215 -0.063997 1 Cs g 1 - 216 0.053605 1 Cs g 2 212 -0.040428 1 Cs g -2 - 213 0.037467 1 Cs g -1 218 0.032267 1 Cs g 4 - + 218 0.477400 1 Cs g 4 216 0.417264 1 Cs g 2 + 213 -0.378375 1 Cs g -1 210 0.349878 1 Cs g -4 + 214 0.307018 1 Cs g 0 211 -0.284341 1 Cs g -3 + 212 0.265000 1 Cs g -2 217 0.262940 1 Cs g 3 + 215 0.114159 1 Cs g 1 + Vector 83 Occ=0.000000D+00 E= 1.501296D+00 - MO Center= 2.0D-10, -4.1D-10, 2.9D-12, r^2= 4.7D+00 + MO Center= 9.2D-08, -1.3D-07, -5.9D-08, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 7.556190 1 Cs s 25 -6.846203 1 Cs s 27 -5.655994 1 Cs s 24 3.404328 1 Cs s - 28 3.413190 1 Cs s 29 -1.848753 1 Cs s + 28 3.413190 1 Cs s 29 -1.848754 1 Cs s 30 0.846967 1 Cs s 21 -0.718215 1 Cs s 23 -0.604139 1 Cs s 22 0.432261 1 Cs s - - Vector 84 Occ=0.000000D+00 E= 1.582700D+00 - MO Center= 3.5D-08, -8.3D-08, 1.2D-08, r^2= 2.7D+00 + + Vector 84 Occ=0.000000D+00 E= 1.582699D+00 + MO Center= 8.2D-05, -7.8D-05, -5.1D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 154 1.506582 1 Cs d -1 159 -1.272828 1 Cs d -1 - 157 1.044248 1 Cs d 2 162 -0.882227 1 Cs d 2 - 164 0.663670 1 Cs d -1 149 -0.505724 1 Cs d -1 - 167 0.460005 1 Cs d 2 152 -0.350529 1 Cs d 2 - 153 -0.305385 1 Cs d -2 158 0.258003 1 Cs d -2 - - Vector 85 Occ=0.000000D+00 E= 1.582700D+00 - MO Center= 2.6D-08, -6.9D-08, -9.9D-09, r^2= 2.7D+00 + 156 1.493074 1 Cs d 1 161 -1.261416 1 Cs d 1 + 154 0.747248 1 Cs d -1 166 0.657719 1 Cs d 1 + 159 -0.631308 1 Cs d -1 153 -0.614364 1 Cs d -2 + 158 0.519042 1 Cs d -2 151 -0.501190 1 Cs d 1 + 157 0.496936 1 Cs d 2 162 -0.419834 1 Cs d 2 + + Vector 85 Occ=0.000000D+00 E= 1.582699D+00 + MO Center= 1.0D-04, -2.4D-04, -3.0D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 156 1.236751 1 Cs d 1 161 -1.044863 1 Cs d 1 - 155 0.871104 1 Cs d 0 157 0.853368 1 Cs d 2 - 160 -0.735948 1 Cs d 0 162 -0.720963 1 Cs d 2 - 154 -0.677625 1 Cs d -1 159 0.572488 1 Cs d -1 - 166 0.544806 1 Cs d 1 151 -0.415148 1 Cs d 1 - - Vector 86 Occ=0.000000D+00 E= 1.582700D+00 - MO Center= 4.5D-08, -7.6D-08, -1.1D-08, r^2= 2.7D+00 + 154 1.317202 1 Cs d -1 159 -1.112831 1 Cs d -1 + 157 -1.094686 1 Cs d 2 162 0.924840 1 Cs d 2 + 153 0.732520 1 Cs d -2 158 -0.618866 1 Cs d -2 + 164 0.580245 1 Cs d -1 167 -0.482224 1 Cs d 2 + 149 -0.442153 1 Cs d -1 152 0.367460 1 Cs d 2 + + Vector 86 Occ=0.000000D+00 E= 1.582699D+00 + MO Center= -6.1D-04, -7.0D-04, -5.5D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 1.111431 1 Cs d -2 157 1.091479 1 Cs d 2 - 158 -0.938987 1 Cs d -2 156 -0.919294 1 Cs d 1 - 162 -0.922130 1 Cs d 2 161 0.776661 1 Cs d 1 - 163 0.489600 1 Cs d -2 167 0.480811 1 Cs d 2 - 154 -0.448429 1 Cs d -1 166 -0.404961 1 Cs d 1 - - Vector 87 Occ=0.000000D+00 E= 1.582700D+00 - MO Center= 3.4D-08, -7.1D-08, 1.8D-08, r^2= 2.7D+00 + 155 1.790291 1 Cs d 0 160 -1.512518 1 Cs d 0 + 165 0.788647 1 Cs d 0 150 -0.600958 1 Cs d 0 + 157 0.324604 1 Cs d 2 170 -0.289823 1 Cs d 0 + 153 0.273090 1 Cs d -2 162 -0.274240 1 Cs d 2 + 154 0.233873 1 Cs d -1 158 -0.230719 1 Cs d -2 + + Vector 87 Occ=0.000000D+00 E= 1.582699D+00 + MO Center= 6.6D-05, -7.1D-05, -2.0D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 1.319452 1 Cs d -2 158 -1.114732 1 Cs d -2 - 156 0.992450 1 Cs d 1 161 -0.838466 1 Cs d 1 - 155 -0.662714 1 Cs d 0 163 0.581236 1 Cs d -2 - 160 0.559890 1 Cs d 0 148 -0.442909 1 Cs d -2 - 166 0.437187 1 Cs d 1 154 0.410178 1 Cs d -1 - - Vector 88 Occ=0.000000D+00 E= 1.582700D+00 - MO Center= 4.6D-08, -6.4D-08, -7.0D-09, r^2= 2.7D+00 + 153 1.316062 1 Cs d -2 157 1.216091 1 Cs d 2 + 158 -1.111868 1 Cs d -2 162 -1.027408 1 Cs d 2 + 163 0.579743 1 Cs d -2 167 0.535704 1 Cs d 2 + 155 -0.446898 1 Cs d 0 148 -0.441771 1 Cs d -2 + 152 -0.408213 1 Cs d 2 160 0.377559 1 Cs d 0 + + Vector 88 Occ=0.000000D+00 E= 1.582699D+00 + MO Center= 5.0D-05, -5.9D-05, -1.8D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 155 1.506920 1 Cs d 0 160 -1.273114 1 Cs d 0 - 165 0.663819 1 Cs d 0 153 0.637414 1 Cs d -2 - 154 0.615504 1 Cs d -1 157 -0.568621 1 Cs d 2 - 158 -0.538516 1 Cs d -2 159 -0.520005 1 Cs d -1 - 150 -0.505837 1 Cs d 0 162 0.480396 1 Cs d 2 - + 156 -1.098317 1 Cs d 1 154 1.032804 1 Cs d -1 + 161 0.927908 1 Cs d 1 153 -0.869780 1 Cs d -2 + 159 -0.872559 1 Cs d -1 158 0.734829 1 Cs d -2 + 157 0.669041 1 Cs d 2 162 -0.565235 1 Cs d 2 + 166 -0.483824 1 Cs d 1 164 0.454964 1 Cs d -1 + Vector 89 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -3.4D-08, 4.6D-08, 8.7D-09, r^2= 2.0D+00 + MO Center= 5.2D-04, 7.7D-04, 8.9D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 187 0.731596 1 Cs f -3 180 -0.639989 1 Cs f -3 - 189 -0.516656 1 Cs f -1 188 0.488192 1 Cs f -2 - 182 0.451963 1 Cs f -1 181 -0.427063 1 Cs f -2 - 190 -0.416671 1 Cs f 0 183 0.364498 1 Cs f 0 - 194 -0.284763 1 Cs f -3 193 -0.250073 1 Cs f 3 - + 192 0.778035 1 Cs f 2 185 -0.680613 1 Cs f 2 + 187 0.534435 1 Cs f -3 180 -0.467515 1 Cs f -3 + 189 -0.411334 1 Cs f -1 182 0.359829 1 Cs f -1 + 191 0.317239 1 Cs f 1 190 -0.313185 1 Cs f 0 + 199 -0.302839 1 Cs f 2 188 -0.283290 1 Cs f -2 + Vector 90 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -2.4D-08, 1.4D-08, -1.3D-08, r^2= 2.0D+00 + MO Center= 2.0D-06, 1.2D-04, -4.9D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 190 0.856942 1 Cs f 0 183 -0.749640 1 Cs f 0 - 187 0.472720 1 Cs f -3 192 -0.420858 1 Cs f 2 - 180 -0.413528 1 Cs f -3 185 0.368160 1 Cs f 2 - 197 -0.333552 1 Cs f 0 189 -0.327402 1 Cs f -1 - 182 0.286406 1 Cs f -1 193 -0.248243 1 Cs f 3 - + 193 0.828987 1 Cs f 3 186 -0.725185 1 Cs f 3 + 189 -0.518063 1 Cs f -1 190 0.455587 1 Cs f 0 + 182 0.453193 1 Cs f -1 187 -0.437803 1 Cs f -3 + 183 -0.398541 1 Cs f 0 180 0.382984 1 Cs f -3 + 200 -0.322671 1 Cs f 3 179 -0.231183 1 Cs f 3 + Vector 91 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -1.6D-08, 9.2D-08, 8.1D-09, r^2= 2.0D+00 + MO Center= -5.1D-05, 6.5D-05, 4.5D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 0.835362 1 Cs f -1 182 -0.730762 1 Cs f -1 - 187 0.706875 1 Cs f -3 180 -0.618363 1 Cs f -3 - 196 -0.325152 1 Cs f -1 192 0.307366 1 Cs f 2 - 194 -0.275141 1 Cs f -3 185 -0.268879 1 Cs f 2 - 175 -0.232961 1 Cs f -1 173 -0.197129 1 Cs f -3 - + 188 0.892113 1 Cs f -2 181 -0.780407 1 Cs f -2 + 191 -0.471274 1 Cs f 1 187 0.459379 1 Cs f -3 + 184 0.412264 1 Cs f 1 180 -0.401858 1 Cs f -3 + 195 -0.347242 1 Cs f -2 193 0.320903 1 Cs f 3 + 186 -0.280721 1 Cs f 3 174 -0.248787 1 Cs f -2 + Vector 92 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -2.5D-08, 6.0D-08, 6.4D-10, r^2= 2.0D+00 + MO Center= -5.0D-05, 8.1D-05, 1.6D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 193 0.737575 1 Cs f 3 186 -0.645219 1 Cs f 3 - 191 0.622247 1 Cs f 1 188 0.609902 1 Cs f -2 - 184 -0.544333 1 Cs f 1 181 -0.533533 1 Cs f -2 - 200 -0.287090 1 Cs f 3 198 -0.242201 1 Cs f 1 - 195 -0.237395 1 Cs f -2 192 -0.215632 1 Cs f 2 - + 189 0.701124 1 Cs f -1 193 0.619288 1 Cs f 3 + 182 -0.613333 1 Cs f -1 186 -0.541744 1 Cs f 3 + 191 0.492299 1 Cs f 1 190 -0.461787 1 Cs f 0 + 184 -0.430656 1 Cs f 1 183 0.403964 1 Cs f 0 + 196 -0.272903 1 Cs f -1 200 -0.241049 1 Cs f 3 + Vector 93 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -4.6D-08, 9.5D-09, 1.3D-08, r^2= 2.0D+00 + MO Center= -7.5D-05, 3.8D-05, 6.7D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 0.950175 1 Cs f 1 184 -0.831198 1 Cs f 1 - 193 -0.499399 1 Cs f 3 186 0.436867 1 Cs f 3 - 198 -0.369842 1 Cs f 1 190 -0.279301 1 Cs f 0 - 188 -0.274264 1 Cs f -2 177 -0.264979 1 Cs f 1 - 183 0.244328 1 Cs f 0 181 0.239922 1 Cs f -2 - + 188 0.675476 1 Cs f -2 191 0.651531 1 Cs f 1 + 181 -0.590896 1 Cs f -2 184 -0.569950 1 Cs f 1 + 193 -0.396964 1 Cs f 3 187 -0.379293 1 Cs f -3 + 186 0.347259 1 Cs f 3 180 0.331800 1 Cs f -3 + 192 0.330489 1 Cs f 2 185 -0.289107 1 Cs f 2 + Vector 94 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -2.0D-08, 8.7D-08, -9.4D-09, r^2= 2.0D+00 + MO Center= 4.1D-06, 5.3D-05, 1.1D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.899364 1 Cs f 2 185 -0.786750 1 Cs f 2 - 190 0.602687 1 Cs f 0 183 -0.527222 1 Cs f 0 - 199 -0.350064 1 Cs f 2 188 0.328981 1 Cs f -2 - 181 -0.287787 1 Cs f -2 187 -0.266160 1 Cs f -3 - 178 -0.250809 1 Cs f 2 197 -0.234587 1 Cs f 0 - + 192 0.728933 1 Cs f 2 185 -0.637660 1 Cs f 2 + 189 0.601442 1 Cs f -1 190 0.555231 1 Cs f 0 + 182 -0.526132 1 Cs f -1 183 -0.485708 1 Cs f 0 + 191 -0.388852 1 Cs f 1 184 0.340162 1 Cs f 1 + 199 -0.283727 1 Cs f 2 196 -0.234103 1 Cs f -1 + Vector 95 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -2.2D-08, 5.6D-08, -1.0D-08, r^2= 2.0D+00 + MO Center= -4.5D-05, 2.8D-05, 1.6D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 188 0.719111 1 Cs f -2 193 -0.644068 1 Cs f 3 - 181 -0.629068 1 Cs f -2 186 0.563421 1 Cs f 3 - 189 0.515036 1 Cs f -1 182 -0.450545 1 Cs f -1 - 192 -0.364846 1 Cs f 2 185 0.319162 1 Cs f 2 - 195 -0.279904 1 Cs f -2 200 0.250694 1 Cs f 3 - + 187 0.718129 1 Cs f -3 190 0.690946 1 Cs f 0 + 180 -0.628208 1 Cs f -3 183 -0.604429 1 Cs f 0 + 191 0.469036 1 Cs f 1 184 -0.410305 1 Cs f 1 + 192 -0.342749 1 Cs f 2 185 0.299832 1 Cs f 2 + 194 -0.279521 1 Cs f -3 197 -0.268941 1 Cs f 0 + Vector 96 Occ=0.000000D+00 E= 1.860881D+00 - MO Center= 9.9D-12, 9.4D-12, 1.1D-11, r^2= 3.2D+00 + MO Center= -6.9D-08, 4.2D-08, -5.7D-08, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -2.523775 1 Cs px 85 -2.421751 1 Cs pz - 80 2.326772 1 Cs px 82 2.232713 1 Cs pz - 86 1.707202 1 Cs px 88 1.638188 1 Cs pz - 84 -1.380694 1 Cs py 81 1.272919 1 Cs py - 77 -0.984254 1 Cs px 79 -0.944466 1 Cs pz - + 83 -2.565221 1 Cs px 80 2.364983 1 Cs px + 85 -2.359124 1 Cs pz 82 2.174974 1 Cs pz + 86 1.735238 1 Cs px 88 1.595824 1 Cs pz + 84 1.412379 1 Cs py 81 -1.302130 1 Cs py + 77 -1.000418 1 Cs px 87 -0.955400 1 Cs py + Vector 97 Occ=0.000000D+00 E= 1.860881D+00 - MO Center= 3.0D-11, 2.5D-11, -4.6D-11, r^2= 3.2D+00 + MO Center= -6.9D-08, -1.3D-08, 7.1D-08, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -2.869803 1 Cs pz 82 2.645790 1 Cs pz - 83 1.994007 1 Cs px 88 1.941272 1 Cs pz - 80 -1.838357 1 Cs px 84 1.388813 1 Cs py - 86 -1.348842 1 Cs px 81 -1.280404 1 Cs py - 79 -1.119203 1 Cs pz 91 -1.058433 1 Cs pz - + 83 -2.651689 1 Cs px 85 2.633422 1 Cs pz + 80 2.444702 1 Cs px 82 -2.427861 1 Cs pz + 86 1.793729 1 Cs px 88 -1.781373 1 Cs pz + 77 -1.034140 1 Cs px 79 1.027016 1 Cs pz + 89 -0.977989 1 Cs px 91 0.971251 1 Cs pz + Vector 98 Occ=0.000000D+00 E= 1.860881D+00 - MO Center= -2.5D-10, 4.2D-10, 2.6D-11, r^2= 3.2D+00 + MO Center= 3.5D-08, 1.3D-07, 4.8D-08, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 -3.210221 1 Cs py 81 2.959635 1 Cs py - 87 2.171547 1 Cs py 83 1.948110 1 Cs px - 80 -1.796043 1 Cs px 86 -1.317794 1 Cs px - 78 -1.251963 1 Cs py 90 -1.183985 1 Cs py - 77 0.759749 1 Cs px 89 0.718496 1 Cs px - + 84 -3.459994 1 Cs py 81 3.189911 1 Cs py + 87 2.340505 1 Cs py 78 -1.349373 1 Cs py + 85 -1.280726 1 Cs pz 90 -1.276105 1 Cs py + 82 1.180754 1 Cs pz 88 0.866344 1 Cs pz + 83 -0.727201 1 Cs px 80 0.670437 1 Cs px + Vector 99 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= 6.0D-13, -1.1D-11, 6.9D-12, r^2= 1.3D+00 + MO Center= -1.6D-09, -8.0D-09, 3.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 182 0.997818 1 Cs f -1 185 0.905693 1 Cs f 2 - 175 -0.845052 1 Cs f -1 178 -0.767031 1 Cs f 2 - 189 -0.539027 1 Cs f -1 180 -0.495213 1 Cs f -3 - 192 -0.489260 1 Cs f 2 173 0.419396 1 Cs f -3 - 184 -0.407849 1 Cs f 1 181 0.369715 1 Cs f -2 - + 182 1.111233 1 Cs f -1 175 -0.941103 1 Cs f -1 + 181 -0.729524 1 Cs f -2 180 0.702568 1 Cs f -3 + 174 0.617833 1 Cs f -2 189 -0.600294 1 Cs f -1 + 173 -0.595005 1 Cs f -3 183 -0.430394 1 Cs f 0 + 188 0.394093 1 Cs f -2 187 -0.379531 1 Cs f -3 + Vector 100 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= 8.7D-12, -1.0D-11, 2.5D-12, r^2= 1.3D+00 + MO Center= -1.4D-09, -1.6D-09, 4.2D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 183 1.161079 1 Cs f 0 176 -0.983318 1 Cs f 0 - 180 0.799282 1 Cs f -3 181 0.728143 1 Cs f -2 - 173 -0.676911 1 Cs f -3 190 -0.627221 1 Cs f 0 - 174 -0.616664 1 Cs f -2 187 -0.431776 1 Cs f -3 - 188 -0.393347 1 Cs f -2 197 0.207968 1 Cs f 0 - + 186 1.252756 1 Cs f 3 179 -1.060958 1 Cs f 3 + 193 -0.676745 1 Cs f 3 185 -0.599148 1 Cs f 2 + 178 0.507418 1 Cs f 2 182 -0.491921 1 Cs f -1 + 183 0.451896 1 Cs f 0 175 0.416608 1 Cs f -1 + 181 -0.405129 1 Cs f -2 176 -0.382711 1 Cs f 0 + Vector 101 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= 3.5D-12, -6.9D-12, -5.6D-12, r^2= 1.3D+00 + MO Center= -5.8D-10, -2.5D-09, -5.6D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 185 0.923989 1 Cs f 2 178 -0.782526 1 Cs f 2 - 184 0.729698 1 Cs f 1 181 -0.722096 1 Cs f -2 - 186 -0.638949 1 Cs f 3 177 -0.617981 1 Cs f 1 - 174 0.611543 1 Cs f -2 179 0.541126 1 Cs f 3 - 192 -0.499144 1 Cs f 2 191 -0.394187 1 Cs f 1 - + 180 1.285300 1 Cs f -3 173 -1.088520 1 Cs f -3 + 187 -0.694326 1 Cs f -3 181 0.639480 1 Cs f -2 + 184 0.559511 1 Cs f 1 174 -0.541575 1 Cs f -2 + 177 -0.473850 1 Cs f 1 182 -0.347900 1 Cs f -1 + 188 -0.345450 1 Cs f -2 191 -0.302251 1 Cs f 1 + Vector 102 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= 2.9D-12, -5.7D-12, -1.0D-12, r^2= 1.3D+00 + MO Center= 6.9D-11, -1.4D-09, 3.7D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 181 0.890622 1 Cs f -2 183 -0.841774 1 Cs f 0 - 174 -0.754267 1 Cs f -2 176 0.712898 1 Cs f 0 - 182 -0.562151 1 Cs f -1 188 -0.481119 1 Cs f -2 - 175 0.476086 1 Cs f -1 185 0.461107 1 Cs f 2 - 180 0.455384 1 Cs f -3 190 0.454731 1 Cs f 0 - + 183 0.915719 1 Cs f 0 176 -0.775522 1 Cs f 0 + 180 0.604839 1 Cs f -3 185 0.601879 1 Cs f 2 + 181 -0.577087 1 Cs f -2 184 -0.559057 1 Cs f 1 + 173 -0.512238 1 Cs f -3 178 -0.509731 1 Cs f 2 + 190 -0.494676 1 Cs f 0 174 0.488734 1 Cs f -2 + Vector 103 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= 5.3D-12, -1.0D-11, 8.0D-13, r^2= 1.3D+00 + MO Center= -4.7D-12, -1.1D-09, 1.4D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 184 -0.993261 1 Cs f 1 180 0.931516 1 Cs f -3 - 177 0.841192 1 Cs f 1 173 -0.788900 1 Cs f -3 - 181 -0.730806 1 Cs f -2 174 0.618919 1 Cs f -2 - 191 0.536565 1 Cs f 1 187 -0.503210 1 Cs f -3 - 188 0.394785 1 Cs f -2 182 0.349105 1 Cs f -1 - + 185 1.319974 1 Cs f 2 178 -1.117885 1 Cs f 2 + 186 0.721940 1 Cs f 3 192 -0.713057 1 Cs f 2 + 179 -0.611411 1 Cs f 3 184 0.399078 1 Cs f 1 + 193 -0.389996 1 Cs f 3 183 -0.360290 1 Cs f 0 + 177 -0.337979 1 Cs f 1 176 0.305129 1 Cs f 0 + Vector 104 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= 5.6D-12, -1.2D-11, -2.4D-12, r^2= 1.3D+00 + MO Center= -6.8D-09, 1.9D-09, -1.0D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 186 1.345425 1 Cs f 3 179 -1.139440 1 Cs f 3 - 185 0.802864 1 Cs f 2 193 -0.726806 1 Cs f 3 - 178 -0.679945 1 Cs f 2 192 -0.433712 1 Cs f 2 - 200 0.240987 1 Cs f 3 180 0.225919 1 Cs f -3 - 173 -0.191330 1 Cs f -3 182 -0.155547 1 Cs f -1 - - Vector 105 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= 4.1D-12, -1.3D-11, 3.6D-12, r^2= 1.3D+00 + 184 1.039847 1 Cs f 1 183 0.988251 1 Cs f 0 + 177 -0.880646 1 Cs f 1 176 -0.836949 1 Cs f 0 + 182 0.699318 1 Cs f -1 175 -0.592252 1 Cs f -1 + 191 -0.561731 1 Cs f 1 190 -0.533858 1 Cs f 0 + 189 -0.377775 1 Cs f -1 198 0.186253 1 Cs f 1 + + Vector 105 Occ=0.000000D+00 E= 3.467110D+00 + MO Center= -3.2D-09, -5.4D-09, -9.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 182 0.978479 1 Cs f -1 175 -0.828673 1 Cs f -1 - 184 0.823050 1 Cs f 1 177 -0.697041 1 Cs f 1 - 180 0.678656 1 Cs f -3 183 -0.626420 1 Cs f 0 - 173 -0.574753 1 Cs f -3 176 0.530515 1 Cs f 0 - 189 -0.528579 1 Cs f -1 191 -0.444616 1 Cs f 1 - + 181 1.058074 1 Cs f -2 174 -0.896082 1 Cs f -2 + 184 -0.797974 1 Cs f 1 177 0.675804 1 Cs f 1 + 182 0.585495 1 Cs f -1 188 -0.571577 1 Cs f -2 + 175 -0.495855 1 Cs f -1 186 0.461508 1 Cs f 3 + 183 0.449533 1 Cs f 0 191 0.431070 1 Cs f 1 + Vector 106 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -2.6D-13, 2.1D-12, 1.5D-13, r^2= 5.0D-01 + MO Center= 1.9D-10, 1.5D-09, 8.2D-10, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 202 0.684315 1 Cs g -3 204 0.534814 1 Cs g -1 - 207 0.428315 1 Cs g 2 209 0.217446 1 Cs g 4 - 201 0.129536 1 Cs g -4 211 -0.100562 1 Cs g -3 - 206 0.084832 1 Cs g 1 205 0.078315 1 Cs g 0 - 213 -0.078593 1 Cs g -1 216 -0.062942 1 Cs g 2 - + 207 0.559092 1 Cs g 2 204 0.537499 1 Cs g -1 + 206 -0.492155 1 Cs g 1 201 -0.267424 1 Cs g -4 + 209 0.230080 1 Cs g 4 208 -0.172255 1 Cs g 3 + 205 0.123373 1 Cs g 0 216 -0.082161 1 Cs g 2 + 213 -0.078987 1 Cs g -1 215 0.072324 1 Cs g 1 + Vector 107 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -6.2D-13, 1.7D-12, -9.1D-14, r^2= 5.0D-01 + MO Center= 1.2D-10, 1.9D-09, 1.4D-10, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 201 0.857086 1 Cs g -4 207 -0.292716 1 Cs g 2 - 209 0.285856 1 Cs g 4 206 -0.260158 1 Cs g 1 - 204 -0.154184 1 Cs g -1 210 -0.125952 1 Cs g -4 - 203 0.118061 1 Cs g -2 202 0.090958 1 Cs g -3 - 216 0.043016 1 Cs g 2 218 -0.042007 1 Cs g 4 - + 202 0.700177 1 Cs g -3 206 0.476900 1 Cs g 1 + 204 0.393737 1 Cs g -1 203 0.357735 1 Cs g -2 + 211 -0.102893 1 Cs g -3 208 -0.071088 1 Cs g 3 + 215 -0.070082 1 Cs g 1 209 0.067414 1 Cs g 4 + 201 0.057807 1 Cs g -4 213 -0.057861 1 Cs g -1 + Vector 108 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -6.7D-13, 5.7D-13, 5.0D-13, r^2= 5.0D-01 + MO Center= -1.5D-09, 2.6D-09, 5.0D-10, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 205 0.853664 1 Cs g 0 204 0.327363 1 Cs g -1 - 207 -0.322005 1 Cs g 2 208 -0.189542 1 Cs g 3 - 209 -0.144490 1 Cs g 4 214 -0.125449 1 Cs g 0 - 202 -0.106219 1 Cs g -3 203 0.093655 1 Cs g -2 - 213 -0.048107 1 Cs g -1 216 0.047320 1 Cs g 2 - + 209 0.779046 1 Cs g 4 201 -0.478659 1 Cs g -4 + 204 -0.305920 1 Cs g -1 202 0.176313 1 Cs g -3 + 207 -0.147805 1 Cs g 2 203 -0.137791 1 Cs g -2 + 218 -0.114483 1 Cs g 4 205 -0.083189 1 Cs g 0 + 208 0.074543 1 Cs g 3 210 0.070341 1 Cs g -4 + Vector 109 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -6.7D-13, 1.4D-12, 2.4D-13, r^2= 5.0D-01 + MO Center= 6.7D-10, 1.9D-09, 1.2D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 204 0.600327 1 Cs g -1 208 0.485533 1 Cs g 3 - 207 -0.382595 1 Cs g 2 203 -0.323519 1 Cs g -2 - 206 -0.243429 1 Cs g 1 205 -0.236975 1 Cs g 0 - 202 -0.199642 1 Cs g -3 209 0.088256 1 Cs g 4 - 213 -0.088220 1 Cs g -1 201 -0.080696 1 Cs g -4 - + 205 0.695021 1 Cs g 0 203 -0.404214 1 Cs g -2 + 206 0.303924 1 Cs g 1 201 -0.299500 1 Cs g -4 + 207 0.267110 1 Cs g 2 209 -0.246299 1 Cs g 4 + 202 0.170711 1 Cs g -3 208 0.117060 1 Cs g 3 + 204 -0.115671 1 Cs g -1 214 -0.102136 1 Cs g 0 + Vector 110 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -7.9D-13, 1.2D-12, 9.4D-13, r^2= 5.0D-01 + MO Center= -1.4D-09, 1.8D-09, 3.3D-10, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 208 0.688631 1 Cs g 3 203 0.392473 1 Cs g -2 - 205 0.316088 1 Cs g 0 206 -0.288524 1 Cs g 1 - 204 -0.269923 1 Cs g -1 201 -0.248185 1 Cs g -4 - 209 0.181506 1 Cs g 4 202 0.152860 1 Cs g -3 - 207 0.120748 1 Cs g 2 217 -0.101197 1 Cs g 3 - + 208 0.849718 1 Cs g 3 206 -0.305318 1 Cs g 1 + 202 0.297333 1 Cs g -3 205 -0.225245 1 Cs g 0 + 209 -0.178002 1 Cs g 4 217 -0.124869 1 Cs g 3 + 203 -0.112925 1 Cs g -2 204 0.108852 1 Cs g -1 + 201 -0.077887 1 Cs g -4 215 0.044868 1 Cs g 1 + Vector 111 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -2.8D-13, 1.2D-12, 3.9D-14, r^2= 5.0D-01 + MO Center= -2.2D-09, 1.5D-09, -8.0D-11, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 202 0.559882 1 Cs g -3 203 -0.530439 1 Cs g -2 - 209 -0.408981 1 Cs g 4 204 -0.336397 1 Cs g -1 - 207 -0.325296 1 Cs g 2 208 0.157962 1 Cs g 3 - 205 0.100363 1 Cs g 0 211 -0.082277 1 Cs g -3 - 212 0.077950 1 Cs g -2 218 0.060101 1 Cs g 4 - + 206 -0.509990 1 Cs g 1 205 0.503718 1 Cs g 0 + 201 0.428243 1 Cs g -4 202 0.395585 1 Cs g -3 + 204 -0.264771 1 Cs g -1 207 -0.188335 1 Cs g 2 + 203 0.170137 1 Cs g -2 209 0.157802 1 Cs g 4 + 215 0.074945 1 Cs g 1 214 -0.074023 1 Cs g 0 + Vector 112 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -8.2D-13, 1.9D-12, -1.4D-13, r^2= 5.0D-01 + MO Center= -2.9D-09, 5.4D-09, -9.6D-10, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 209 0.719524 1 Cs g 4 203 -0.440847 1 Cs g -2 - 208 -0.295342 1 Cs g 3 201 -0.292649 1 Cs g -4 - 206 -0.240865 1 Cs g 1 204 -0.204439 1 Cs g -1 - 205 0.172361 1 Cs g 0 218 -0.105737 1 Cs g 4 - 212 0.064784 1 Cs g -2 207 -0.047934 1 Cs g 2 - + 201 0.649811 1 Cs g -4 203 -0.523458 1 Cs g -2 + 209 0.388426 1 Cs g 4 207 0.308035 1 Cs g 2 + 206 0.194901 1 Cs g 1 204 0.126033 1 Cs g -1 + 208 0.115450 1 Cs g 3 210 -0.095492 1 Cs g -4 + 205 -0.081600 1 Cs g 0 212 0.076924 1 Cs g -2 + Vector 113 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -2.4D-13, 1.1D-12, -5.7D-13, r^2= 5.0D-01 + MO Center= -1.4D-09, 2.0D-09, 2.3D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 207 0.612061 1 Cs g 2 203 -0.467702 1 Cs g -2 - 202 -0.352905 1 Cs g -3 201 0.292948 1 Cs g -4 - 206 -0.269684 1 Cs g 1 205 0.250361 1 Cs g 0 - 209 -0.225617 1 Cs g 4 208 0.157264 1 Cs g 3 - 216 -0.089944 1 Cs g 2 212 0.068730 1 Cs g -2 - + 207 -0.620725 1 Cs g 2 204 0.589450 1 Cs g -1 + 205 0.363632 1 Cs g 0 202 -0.286641 1 Cs g -3 + 209 0.177681 1 Cs g 4 208 0.165385 1 Cs g 3 + 216 0.091218 1 Cs g 2 213 -0.086622 1 Cs g -1 + 203 -0.083228 1 Cs g -2 206 0.060746 1 Cs g 1 + Vector 114 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -5.3D-13, 1.0D-12, 2.9D-13, r^2= 5.0D-01 + MO Center= -1.2D-09, 2.4D-09, 1.4D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 206 0.817620 1 Cs g 1 208 0.364562 1 Cs g 3 - 209 0.300432 1 Cs g 4 203 -0.198311 1 Cs g -2 - 202 -0.166354 1 Cs g -3 201 0.158059 1 Cs g -4 - 205 0.152545 1 Cs g 0 215 -0.120152 1 Cs g 1 - 204 -0.097959 1 Cs g -1 217 -0.053574 1 Cs g 3 - + 203 0.616790 1 Cs g -2 208 0.443213 1 Cs g 3 + 202 -0.371463 1 Cs g -3 207 0.308193 1 Cs g 2 + 205 0.255716 1 Cs g 0 206 0.238755 1 Cs g 1 + 209 0.229483 1 Cs g 4 204 -0.143394 1 Cs g -1 + 201 0.106285 1 Cs g -4 212 -0.090639 1 Cs g -2 + Vector 115 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -9.0D-12, 2.0D-11, -6.4D-12, r^2= 9.2D-01 + MO Center= -3.8D-09, 6.4D-09, 1.3D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.773293 1 Cs d 0 149 -1.400009 1 Cs d -1 - 151 1.318194 1 Cs d 1 145 -1.160024 1 Cs d 0 - 152 -1.147048 1 Cs d 2 155 -1.136027 1 Cs d 0 - 144 0.915835 1 Cs d -1 154 0.896889 1 Cs d -1 - 146 -0.862315 1 Cs d 1 156 -0.844476 1 Cs d 1 - + 148 1.925213 1 Cs d -2 149 1.768056 1 Cs d -1 + 143 -1.259404 1 Cs d -2 153 -1.233351 1 Cs d -2 + 144 -1.156598 1 Cs d -1 154 -1.132672 1 Cs d -1 + 150 -0.718658 1 Cs d 0 151 0.697850 1 Cs d 1 + 152 0.608384 1 Cs d 2 158 0.526901 1 Cs d -2 + Vector 116 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -1.1D-11, 2.8D-11, 4.4D-12, r^2= 9.2D-01 + MO Center= -1.6D-09, 1.3D-08, -3.1D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 2.369713 1 Cs d -1 144 -1.550180 1 Cs d -1 - 154 -1.518112 1 Cs d -1 148 -0.998158 1 Cs d -2 - 151 0.777267 1 Cs d 1 150 0.737719 1 Cs d 0 - 152 -0.667703 1 Cs d 2 143 0.652959 1 Cs d -2 - 159 0.648554 1 Cs d -1 153 0.639451 1 Cs d -2 - + 150 2.494882 1 Cs d 0 145 -1.632061 1 Cs d 0 + 155 -1.598299 1 Cs d 0 148 1.001757 1 Cs d -2 + 151 -0.770203 1 Cs d 1 160 0.682811 1 Cs d 0 + 143 -0.655313 1 Cs d -2 153 -0.641757 1 Cs d -2 + 146 0.503839 1 Cs d 1 156 0.493416 1 Cs d 1 + Vector 117 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -1.2D-11, 2.2D-11, -8.0D-12, r^2= 9.2D-01 + MO Center= -1.2D-08, 2.0D-08, 1.1D-08, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 2.137727 1 Cs d 1 148 1.617622 1 Cs d -2 - 146 -1.398424 1 Cs d 1 156 -1.369495 1 Cs d 1 - 143 -1.058190 1 Cs d -2 153 -1.036299 1 Cs d -2 - 150 -0.870563 1 Cs d 0 161 0.585063 1 Cs d 1 - 145 0.569491 1 Cs d 0 155 0.557710 1 Cs d 0 - + 152 2.222804 1 Cs d 2 147 -1.454077 1 Cs d 2 + 157 -1.423997 1 Cs d 2 149 -1.405794 1 Cs d -1 + 144 0.919620 1 Cs d -1 154 0.900596 1 Cs d -1 + 148 0.876847 1 Cs d -2 151 -0.717184 1 Cs d 1 + 162 0.608347 1 Cs d 2 143 -0.573601 1 Cs d -2 + Vector 118 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -1.1D-11, 2.9D-11, 2.5D-12, r^2= 9.2D-01 + MO Center= -3.9D-09, 4.7D-09, 1.2D-09, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 152 2.306312 1 Cs d 2 147 -1.508705 1 Cs d 2 - 157 -1.477495 1 Cs d 2 148 -1.363371 1 Cs d -2 - 143 0.891867 1 Cs d -2 153 0.873418 1 Cs d -2 - 151 0.860419 1 Cs d 1 162 0.631202 1 Cs d 2 - 146 -0.562855 1 Cs d 1 156 -0.551211 1 Cs d 1 - + 149 1.672092 1 Cs d -1 151 -1.626971 1 Cs d 1 + 148 -1.292693 1 Cs d -2 144 -1.093822 1 Cs d -1 + 154 -1.071194 1 Cs d -1 146 1.064306 1 Cs d 1 + 152 1.044044 1 Cs d 2 156 1.042289 1 Cs d 1 + 143 0.845633 1 Cs d -2 153 0.828139 1 Cs d -2 + Vector 119 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -1.5D-11, 3.1D-11, -1.7D-12, r^2= 9.2D-01 + MO Center= -5.5D-09, 6.2D-09, 5.2D-09, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.893374 1 Cs d 0 148 1.638946 1 Cs d -2 - 145 -1.238577 1 Cs d 0 155 -1.212955 1 Cs d 0 - 143 -1.072139 1 Cs d -2 153 -1.049960 1 Cs d -2 - 152 0.994907 1 Cs d 2 151 -0.744368 1 Cs d 1 - 147 -0.650832 1 Cs d 2 157 -0.637369 1 Cs d 2 - - Vector 120 Occ=0.000000D+00 E= 6.273760D+00 - MO Center= 3.3D-11, -6.1D-11, -6.0D-12, r^2= 1.3D+00 + 151 1.991097 1 Cs d 1 146 -1.302503 1 Cs d 1 + 156 -1.275559 1 Cs d 1 152 1.254702 1 Cs d 2 + 150 1.207216 1 Cs d 0 148 -1.027709 1 Cs d -2 + 147 -0.820780 1 Cs d 2 157 -0.803801 1 Cs d 2 + 145 -0.789717 1 Cs d 0 155 -0.773380 1 Cs d 0 + + Vector 120 Occ=0.000000D+00 E= 6.273759D+00 + MO Center= 7.7D-09, -1.5D-08, -5.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 11.032108 1 Cs s 23 -9.793410 1 Cs s @@ -1830,89 +1834,89 @@ task dft 22 4.234548 1 Cs s 27 -2.715392 1 Cs s 28 1.556431 1 Cs s 29 -0.848596 1 Cs s 21 -0.793670 1 Cs s 20 0.729283 1 Cs s - + Vector 121 Occ=0.000000D+00 E= 7.168636D+00 - MO Center= 1.6D-11, 4.3D-11, -1.9D-11, r^2= 9.5D-01 + MO Center= -8.4D-09, 3.8D-09, -3.7D-09, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 4.703187 1 Cs py 75 -3.995961 1 Cs py - 81 -3.170220 1 Cs py 79 -2.143970 1 Cs pz - 76 1.821578 1 Cs pz 84 1.828274 1 Cs py - 77 1.733403 1 Cs px 74 -1.472748 1 Cs px - 82 1.445160 1 Cs pz 72 1.349888 1 Cs py - + 79 3.727788 1 Cs pz 77 3.612807 1 Cs px + 76 -3.167235 1 Cs pz 74 -3.069543 1 Cs px + 82 -2.512745 1 Cs pz 80 -2.435241 1 Cs px + 78 -1.665077 1 Cs py 85 1.449106 1 Cs pz + 75 1.414697 1 Cs py 83 1.404409 1 Cs px + Vector 122 Occ=0.000000D+00 E= 7.168636D+00 - MO Center= -1.6D-11, 2.6D-11, 4.5D-11, r^2= 9.5D-01 + MO Center= -3.7D-09, 1.9D-08, 1.1D-08, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 4.512261 1 Cs pz 76 -3.833745 1 Cs pz - 82 -3.041525 1 Cs pz 78 2.631912 1 Cs py - 75 -2.236147 1 Cs py 81 -1.774061 1 Cs py - 85 1.754055 1 Cs pz 77 -1.560064 1 Cs px - 74 1.325475 1 Cs px 73 1.295089 1 Cs pz - + 78 4.610591 1 Cs py 75 -3.917289 1 Cs py + 81 -3.107805 1 Cs py 79 2.805530 1 Cs pz + 76 -2.383658 1 Cs pz 82 -1.891089 1 Cs pz + 84 1.792279 1 Cs py 72 1.323311 1 Cs py + 85 1.090596 1 Cs pz 87 -0.977741 1 Cs py + Vector 123 Occ=0.000000D+00 E= 7.168636D+00 - MO Center= -4.1D-11, 7.4D-12, -1.8D-11, r^2= 9.5D-01 + MO Center= -3.5D-09, -1.1D-10, 2.4D-09, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 4.927756 1 Cs px 74 -4.186761 1 Cs px - 80 -3.321592 1 Cs px 79 2.182693 1 Cs pz - 83 1.915570 1 Cs px 76 -1.854478 1 Cs pz - 82 -1.471261 1 Cs pz 71 1.414343 1 Cs px - 86 -1.045001 1 Cs px 85 0.848480 1 Cs pz - + 77 4.009510 1 Cs px 74 -3.406593 1 Cs px + 79 -2.820259 1 Cs pz 80 -2.702641 1 Cs px + 76 2.396172 1 Cs pz 78 2.385630 1 Cs py + 75 -2.026899 1 Cs py 82 1.901017 1 Cs pz + 81 -1.608053 1 Cs py 83 1.558620 1 Cs px + Vector 124 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= -1.0D-12, 1.4D-12, -4.3D-14, r^2= 3.4D-01 + MO Center= -3.3D-11, 1.2D-10, -3.1D-13, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 3.416009 1 Cs d 1 141 -2.903325 1 Cs d 1 - 151 -2.130023 1 Cs d 1 143 -1.137300 1 Cs d -2 - 145 -1.083003 1 Cs d 0 138 0.966611 1 Cs d -2 - 140 0.920463 1 Cs d 0 156 0.884556 1 Cs d 1 - 136 0.848673 1 Cs d 1 148 0.709153 1 Cs d -2 - + 144 2.421558 1 Cs d -1 143 2.144314 1 Cs d -2 + 139 -2.058124 1 Cs d -1 138 -1.822490 1 Cs d -2 + 145 -1.685817 1 Cs d 0 149 -1.509941 1 Cs d -1 + 140 1.432805 1 Cs d 0 148 -1.337069 1 Cs d -2 + 150 1.051176 1 Cs d 0 146 1.008276 1 Cs d 1 + Vector 125 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= -7.9D-13, 1.3D-12, -1.5D-13, r^2= 3.4D-01 + MO Center= -8.1D-11, 4.4D-11, 3.8D-11, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 3.420299 1 Cs d 0 140 -2.906972 1 Cs d 0 - 150 -2.132698 1 Cs d 0 147 -1.265880 1 Cs d 2 - 142 1.075894 1 Cs d 2 155 0.885667 1 Cs d 0 - 135 0.849739 1 Cs d 0 146 0.805323 1 Cs d 1 - 152 0.789329 1 Cs d 2 141 -0.684458 1 Cs d 1 - + 144 2.303984 1 Cs d -1 146 -2.212167 1 Cs d 1 + 139 -1.958196 1 Cs d -1 141 1.880159 1 Cs d 1 + 143 -1.472345 1 Cs d -2 149 -1.436629 1 Cs d -1 + 147 1.390897 1 Cs d 2 151 1.379377 1 Cs d 1 + 138 1.251371 1 Cs d -2 142 -1.182148 1 Cs d 2 + Vector 126 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= -7.5D-13, 2.2D-12, 2.0D-13, r^2= 3.4D-01 + MO Center= -3.6D-10, 6.4D-10, 5.9D-10, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 2.514325 1 Cs d 2 144 -2.233146 1 Cs d -1 - 142 -2.136969 1 Cs d 2 139 1.897990 1 Cs d -1 - 152 -1.567786 1 Cs d 2 149 1.392459 1 Cs d -1 - 143 1.258784 1 Cs d -2 138 -1.069862 1 Cs d -2 - 145 1.006670 1 Cs d 0 140 -0.855587 1 Cs d 0 - + 145 2.435428 1 Cs d 0 147 2.128776 1 Cs d 2 + 140 -2.069913 1 Cs d 0 143 1.960411 1 Cs d -2 + 142 -1.809284 1 Cs d 2 138 -1.666187 1 Cs d -2 + 150 -1.518590 1 Cs d 0 152 -1.327380 1 Cs d 2 + 148 -1.222397 1 Cs d -2 155 0.630640 1 Cs d 0 + Vector 127 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= -9.1D-13, 2.1D-12, -3.2D-13, r^2= 3.4D-01 + MO Center= 3.6D-09, 4.0D-10, 1.1D-09, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 3.122242 1 Cs d -2 138 -2.653648 1 Cs d -2 - 148 -1.946847 1 Cs d -2 147 -1.932446 1 Cs d 2 - 142 1.642420 1 Cs d 2 152 1.204960 1 Cs d 2 - 153 0.808487 1 Cs d -2 133 0.775689 1 Cs d -2 - 146 0.776061 1 Cs d 1 141 -0.659588 1 Cs d 1 - + 145 2.249614 1 Cs d 0 140 -1.911987 1 Cs d 0 + 144 1.771920 1 Cs d -1 147 -1.688648 1 Cs d 2 + 146 1.542387 1 Cs d 1 139 -1.505986 1 Cs d -1 + 142 1.435211 1 Cs d 2 150 -1.402727 1 Cs d 0 + 141 -1.310901 1 Cs d 1 149 -1.104865 1 Cs d -1 + Vector 128 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= -9.6D-13, 2.3D-12, -5.1D-13, r^2= 3.4D-01 + MO Center= -1.8D-10, 1.3D-10, 1.2D-10, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 3.011924 1 Cs d -1 139 -2.559887 1 Cs d -1 - 149 -1.878059 1 Cs d -1 147 1.618487 1 Cs d 2 - 142 -1.375580 1 Cs d 2 143 1.150258 1 Cs d -2 - 152 -1.009194 1 Cs d 2 146 0.993359 1 Cs d 1 - 138 -0.977624 1 Cs d -2 141 -0.844273 1 Cs d 1 - + 146 2.454606 1 Cs d 1 147 2.236697 1 Cs d 2 + 141 -2.086213 1 Cs d 1 142 -1.901008 1 Cs d 2 + 143 -1.679840 1 Cs d -2 151 -1.530548 1 Cs d 1 + 138 1.427725 1 Cs d -2 152 -1.394673 1 Cs d 2 + 148 1.047449 1 Cs d -2 145 -0.685832 1 Cs d 0 + Vector 129 Occ=0.000000D+00 E= 2.408947D+01 - MO Center= 4.6D-11, -6.6D-11, -2.0D-11, r^2= 3.9D-01 + MO Center= 4.5D-09, -1.3D-08, -4.2D-09, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 16.216090 1 Cs s 23 -14.490030 1 Cs s @@ -1920,119 +1924,119 @@ task dft 25 -4.253193 1 Cs s 20 3.393751 1 Cs s 26 2.223966 1 Cs s 27 -1.281998 1 Cs s 19 -0.739559 1 Cs s 28 0.741951 1 Cs s - + Vector 130 Occ=0.000000D+00 E= 2.451703D+01 - MO Center= 7.5D-12, 8.0D-12, -2.9D-12, r^2= 3.1D-01 + MO Center= 1.1D-09, 1.6D-09, -2.7D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 5.532747 1 Cs py 75 -5.291170 1 Cs py - 71 5.246606 1 Cs px 74 -5.017523 1 Cs px - 78 3.125732 1 Cs py 69 -3.015486 1 Cs py - 77 2.964077 1 Cs px 68 -2.859532 1 Cs px - 73 -2.039355 1 Cs pz 76 1.950310 1 Cs pz - + 73 6.994985 1 Cs pz 76 -6.689562 1 Cs pz + 79 3.951825 1 Cs pz 70 -3.812443 1 Cs pz + 72 -3.655408 1 Cs py 75 3.495802 1 Cs py + 78 -2.065127 1 Cs py 69 1.992289 1 Cs py + 82 -1.761371 1 Cs pz 81 0.920449 1 Cs py + Vector 131 Occ=0.000000D+00 E= 2.451703D+01 - MO Center= -4.5D-11, 3.3D-11, -2.6D-11, r^2= 3.1D-01 + MO Center= 1.2D-09, 1.2D-08, 6.3D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 5.755430 1 Cs px 74 -5.504130 1 Cs px - 72 -4.211155 1 Cs py 75 4.027283 1 Cs py - 73 3.382060 1 Cs pz 77 3.251537 1 Cs px - 76 -3.234389 1 Cs pz 68 -3.136854 1 Cs px - 78 -2.379097 1 Cs py 69 2.295185 1 Cs py - + 72 6.955630 1 Cs py 75 -6.651926 1 Cs py + 78 3.929592 1 Cs py 69 -3.790993 1 Cs py + 73 3.643200 1 Cs pz 76 -3.484126 1 Cs pz + 79 2.058230 1 Cs pz 70 -1.985635 1 Cs pz + 81 -1.751461 1 Cs py 82 -0.917375 1 Cs pz + Vector 132 Occ=0.000000D+00 E= 2.451703D+01 - MO Center= -9.3D-12, 2.7D-11, 4.9D-11, r^2= 3.1D-01 + MO Center= -6.8D-09, 8.0D-10, 3.2D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.833728 1 Cs pz 76 -6.535346 1 Cs pz - 79 3.860723 1 Cs pz 70 -3.724553 1 Cs pz - 72 3.735240 1 Cs py 75 -3.572148 1 Cs py - 78 2.110229 1 Cs py 69 -2.035800 1 Cs py - 82 -1.720765 1 Cs pz 71 -1.282685 1 Cs px - + 71 7.851649 1 Cs px 74 -7.508821 1 Cs px + 77 4.435799 1 Cs px 68 -4.279346 1 Cs px + 80 -1.977083 1 Cs px 83 1.008835 1 Cs px + 65 0.908803 1 Cs px 72 -0.744535 1 Cs py + 75 0.712026 1 Cs py 86 -0.545262 1 Cs px + Vector 133 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -7.6D-14, 2.1D-13, -2.9D-14, r^2= 1.3D-01 + MO Center= -8.1D-14, 6.8D-12, 5.4D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 139 -3.647570 1 Cs d -1 134 3.579712 1 Cs d -1 - 144 2.332846 1 Cs d -1 142 -1.785029 1 Cs d 2 - 137 1.751821 1 Cs d 2 129 -1.554987 1 Cs d -1 - 138 1.138745 1 Cs d -2 147 1.141636 1 Cs d 2 - 133 -1.117561 1 Cs d -2 149 -1.105905 1 Cs d -1 - + 140 -2.468517 1 Cs d 0 135 2.422595 1 Cs d 0 + 141 1.981075 1 Cs d 1 136 -1.944221 1 Cs d 1 + 142 -1.813694 1 Cs d 2 137 1.779953 1 Cs d 2 + 139 -1.574845 1 Cs d -1 145 1.578769 1 Cs d 0 + 134 1.545548 1 Cs d -1 138 1.549954 1 Cs d -2 + Vector 134 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -7.1D-14, 1.6D-13, 2.2D-14, r^2= 1.3D-01 + MO Center= -3.5D-12, 1.6D-11, 5.5D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 141 -2.625935 1 Cs d 1 136 2.577083 1 Cs d 1 - 138 2.368301 1 Cs d -2 133 -2.324242 1 Cs d -2 - 139 1.890947 1 Cs d -1 134 -1.855769 1 Cs d -1 - 146 1.679447 1 Cs d 1 143 -1.514675 1 Cs d -2 - 142 -1.429886 1 Cs d 2 137 1.403285 1 Cs d 2 - + 138 -3.817205 1 Cs d -2 133 3.746192 1 Cs d -2 + 143 2.441338 1 Cs d -2 128 -1.627304 1 Cs d -2 + 139 -1.583981 1 Cs d -1 134 1.554513 1 Cs d -1 + 148 -1.157337 1 Cs d -2 144 1.013054 1 Cs d -1 + 140 -0.963782 1 Cs d 0 135 0.945852 1 Cs d 0 + Vector 135 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -1.1D-13, 2.0D-13, -7.3D-15, r^2= 1.3D-01 + MO Center= -1.5D-12, -1.8D-10, 3.3D-10, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -3.450723 1 Cs d 2 137 3.386528 1 Cs d 2 - 147 2.206951 1 Cs d 2 141 2.056474 1 Cs d 1 - 136 -2.018216 1 Cs d 1 132 -1.471070 1 Cs d 2 - 146 -1.315242 1 Cs d 1 139 1.137542 1 Cs d -1 - 134 -1.116380 1 Cs d -1 152 -1.046224 1 Cs d 2 - + 139 -2.916314 1 Cs d -1 134 2.862061 1 Cs d -1 + 140 2.392981 1 Cs d 0 135 -2.348463 1 Cs d 0 + 144 1.865163 1 Cs d -1 142 -1.528150 1 Cs d 2 + 145 -1.530459 1 Cs d 0 137 1.499721 1 Cs d 2 + 129 -1.243247 1 Cs d -1 141 -1.155628 1 Cs d 1 + Vector 136 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -5.8D-14, 1.3D-13, -2.4D-14, r^2= 1.3D-01 + MO Center= 1.1D-12, 1.6D-11, 1.4D-11, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 -4.111787 1 Cs d 0 135 4.035294 1 Cs d 0 - 145 2.629742 1 Cs d 0 130 -1.752887 1 Cs d 0 - 150 -1.246651 1 Cs d 0 138 0.944639 1 Cs d -2 - 133 -0.927066 1 Cs d -2 142 0.608894 1 Cs d 2 - 143 -0.604155 1 Cs d -2 137 -0.597567 1 Cs d 2 - + 142 -3.063918 1 Cs d 2 137 3.006919 1 Cs d 2 + 139 2.052836 1 Cs d -1 134 -2.014646 1 Cs d -1 + 147 1.959565 1 Cs d 2 140 1.394573 1 Cs d 0 + 135 -1.368629 1 Cs d 0 141 1.313895 1 Cs d 1 + 144 -1.312915 1 Cs d -1 132 -1.306172 1 Cs d 2 + Vector 137 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -1.1D-13, 1.8D-13, -4.0D-14, r^2= 1.3D-01 + MO Center= -8.3D-11, 1.5D-11, 7.3D-11, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 138 -3.157800 1 Cs d -2 133 3.099054 1 Cs d -2 - 141 -2.578005 1 Cs d 1 136 2.530046 1 Cs d 1 - 143 2.019608 1 Cs d -2 146 1.648794 1 Cs d 1 - 128 -1.346195 1 Cs d -2 131 -1.099024 1 Cs d 1 - 148 -0.957412 1 Cs d -2 140 -0.936141 1 Cs d 0 - + 141 -3.322685 1 Cs d 1 136 3.260871 1 Cs d 1 + 146 2.125062 1 Cs d 1 140 -1.869913 1 Cs d 0 + 135 1.835126 1 Cs d 0 142 -1.777675 1 Cs d 2 + 137 1.744605 1 Cs d 2 131 -1.416486 1 Cs d 1 + 145 1.195925 1 Cs d 0 147 1.136933 1 Cs d 2 + Vector 138 Occ=0.000000D+00 E= 7.404147D+01 - MO Center= 3.3D-13, 3.4D-13, -1.8D-13, r^2= 1.1D-01 + MO Center= -2.9D-11, 1.5D-10, -2.3D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 6.548636 1 Cs px 69 6.529307 1 Cs py - 71 -5.658780 1 Cs px 72 -5.642077 1 Cs py - 65 -4.402160 1 Cs px 66 -4.389167 1 Cs py - 70 -3.565421 1 Cs pz 74 3.416846 1 Cs px - 75 3.406761 1 Cs py 73 3.080937 1 Cs pz - + 70 8.223175 1 Cs pz 73 -7.105775 1 Cs pz + 67 -5.527828 1 Cs pz 69 -5.361211 1 Cs py + 72 4.632707 1 Cs py 76 4.290561 1 Cs pz + 66 3.603943 1 Cs py 75 -2.797290 1 Cs py + 79 -2.037761 1 Cs pz 64 1.678467 1 Cs pz + Vector 139 Occ=0.000000D+00 E= 7.404147D+01 - MO Center= 8.1D-13, -4.7D-13, 6.1D-13, r^2= 1.1D-01 + MO Center= -2.1D-11, 3.9D-12, -1.1D-11, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 7.172042 1 Cs px 71 -6.197475 1 Cs px - 70 5.336621 1 Cs pz 65 -4.821230 1 Cs px - 73 -4.611459 1 Cs pz 69 -4.279136 1 Cs py - 74 3.742117 1 Cs px 72 3.697668 1 Cs py - 67 -3.587413 1 Cs pz 66 2.876544 1 Cs py - + 69 8.330457 1 Cs py 72 -7.198479 1 Cs py + 66 -5.599946 1 Cs py 70 5.227021 1 Cs pz + 73 -4.516751 1 Cs pz 75 4.346537 1 Cs py + 67 -3.513737 1 Cs pz 76 2.727274 1 Cs pz + 78 -2.064346 1 Cs py 63 1.700365 1 Cs py + Vector 140 Occ=0.000000D+00 E= 7.404147D+01 - MO Center= 4.5D-13, -1.4D-12, -1.7D-12, r^2= 1.1D-01 + MO Center= -3.0D-10, -3.6D-11, 9.6D-11, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 7.552282 1 Cs pz 73 -6.526046 1 Cs pz - 69 6.106215 1 Cs py 72 -5.276477 1 Cs py - 67 -5.076836 1 Cs pz 66 -4.104753 1 Cs py - 76 3.940513 1 Cs pz 75 3.186007 1 Cs py - 68 -1.976333 1 Cs px 79 -1.871509 1 Cs pz - + 68 9.739237 1 Cs px 71 -8.415828 1 Cs px + 65 -6.546963 1 Cs px 74 5.081589 1 Cs px + 77 -2.413452 1 Cs px 62 1.987917 1 Cs px + 70 -1.812834 1 Cs pz 73 1.566498 1 Cs pz + 67 1.218633 1 Cs pz 80 0.999168 1 Cs px + Vector 141 Occ=0.000000D+00 E= 8.361983D+01 - MO Center= -1.9D-12, 1.9D-12, 1.5D-12, r^2= 1.2D-01 + MO Center= 6.9D-10, 5.9D-11, -1.6D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 19.002458 1 Cs s 20 -15.744598 1 Cs s @@ -2040,89 +2044,89 @@ task dft 19 7.210207 1 Cs s 24 -4.609889 1 Cs s 25 2.116244 1 Cs s 18 -1.505478 1 Cs s 26 -1.106344 1 Cs s 27 0.643943 1 Cs s - + Vector 142 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= -1.2D-14, 2.0D-14, -2.8D-15, r^2= 5.3D-02 + MO Center= 1.5D-12, 2.7D-12, 2.0D-12, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 2.994900 1 Cs d -2 133 -2.850981 1 Cs d -2 - 130 2.512768 1 Cs d 0 135 -2.392017 1 Cs d 0 - 138 1.877248 1 Cs d -2 131 -1.617055 1 Cs d 1 - 123 -1.606171 1 Cs d -2 140 1.575040 1 Cs d 0 - 136 1.539348 1 Cs d 1 129 -1.433477 1 Cs d -1 - + 129 3.684569 1 Cs d -1 134 -3.507507 1 Cs d -1 + 139 2.309542 1 Cs d -1 128 2.105252 1 Cs d -2 + 133 -2.004085 1 Cs d -2 124 -1.976041 1 Cs d -1 + 130 -1.349950 1 Cs d 0 138 1.319604 1 Cs d -2 + 135 1.285079 1 Cs d 0 144 -1.230883 1 Cs d -1 + Vector 143 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= -5.3D-15, 1.6D-14, -5.1D-15, r^2= 5.3D-02 + MO Center= 1.7D-10, -3.5D-10, 1.5D-10, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 3.112533 1 Cs d -1 134 -2.962961 1 Cs d -1 - 131 -2.722030 1 Cs d 1 136 2.591223 1 Cs d 1 - 139 1.950982 1 Cs d -1 141 -1.706209 1 Cs d 1 - 124 -1.669258 1 Cs d -1 126 1.459830 1 Cs d 1 - 132 1.386424 1 Cs d 2 137 -1.319800 1 Cs d 2 - + 128 3.578893 1 Cs d -2 133 -3.406910 1 Cs d -2 + 138 2.243303 1 Cs d -2 123 -1.919367 1 Cs d -2 + 131 1.889850 1 Cs d 1 136 -1.799033 1 Cs d 1 + 129 -1.540066 1 Cs d -1 134 1.466058 1 Cs d -1 + 143 -1.195581 1 Cs d -2 141 1.184586 1 Cs d 1 + Vector 144 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= -7.0D-15, 2.1D-14, 2.5D-15, r^2= 5.3D-02 + MO Center= 9.5D-14, 1.3D-12, 2.2D-12, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 3.976485 1 Cs d 2 137 -3.785395 1 Cs d 2 - 142 2.492520 1 Cs d 2 127 -2.132596 1 Cs d 2 - 129 -1.757389 1 Cs d -1 134 1.672938 1 Cs d -1 - 147 -1.328402 1 Cs d 2 139 -1.101557 1 Cs d -1 - 124 0.942491 1 Cs d -1 128 -0.914607 1 Cs d -2 - + 130 3.472063 1 Cs d 0 135 -3.305214 1 Cs d 0 + 131 -2.408579 1 Cs d 1 136 2.292835 1 Cs d 1 + 140 2.176341 1 Cs d 0 125 -1.862074 1 Cs d 0 + 141 -1.509733 1 Cs d 1 126 1.291725 1 Cs d 1 + 128 1.263349 1 Cs d -2 133 -1.202638 1 Cs d -2 + Vector 145 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= -1.2D-14, 1.9D-14, -2.2D-15, r^2= 5.3D-02 + MO Center= -1.8D-12, 4.2D-12, 5.3D-12, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.152992 1 Cs d 1 136 -3.001476 1 Cs d 1 - 129 2.158795 1 Cs d -1 134 -2.055055 1 Cs d -1 - 141 1.976342 1 Cs d 1 126 -1.690956 1 Cs d 1 - 132 1.416938 1 Cs d 2 130 1.386014 1 Cs d 0 - 137 -1.348848 1 Cs d 2 139 1.353165 1 Cs d -1 - + 132 2.641500 1 Cs d 2 137 -2.514563 1 Cs d 2 + 130 -2.199046 1 Cs d 0 135 2.093371 1 Cs d 0 + 129 -2.019308 1 Cs d -1 134 1.922270 1 Cs d -1 + 131 -1.746173 1 Cs d 1 136 1.662261 1 Cs d 1 + 142 1.655731 1 Cs d 2 127 -1.416642 1 Cs d 2 + Vector 146 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= -3.4D-15, 1.6D-14, -2.3D-15, r^2= 5.3D-02 + MO Center= 2.6D-10, 5.5D-11, -2.5D-10, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 3.314931 1 Cs d 0 135 -3.155632 1 Cs d 0 - 128 -2.831079 1 Cs d -2 133 2.695032 1 Cs d -2 - 140 2.077848 1 Cs d 0 125 -1.777804 1 Cs d 0 - 138 -1.774562 1 Cs d -2 123 1.518313 1 Cs d -2 - 145 -1.107400 1 Cs d 0 143 0.945763 1 Cs d -2 - + 132 3.297736 1 Cs d 2 137 -3.139264 1 Cs d 2 + 131 2.770959 1 Cs d 1 136 -2.637801 1 Cs d 1 + 142 2.067070 1 Cs d 2 127 -1.768582 1 Cs d 2 + 141 1.736878 1 Cs d 1 126 -1.486071 1 Cs d 1 + 130 1.182131 1 Cs d 0 135 -1.125324 1 Cs d 0 + Vector 147 Occ=0.000000D+00 E= 2.059260D+02 - MO Center= -3.8D-14, -1.5D-14, -9.0D-15, r^2= 4.1D-02 + MO Center= -4.4D-12, 5.7D-12, -4.2D-12, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 8.381163 1 Cs px 68 -7.158552 1 Cs px - 62 -6.664286 1 Cs px 71 4.615796 1 Cs px - 66 4.225817 1 Cs py 69 -3.609372 1 Cs py - 63 -3.360161 1 Cs py 59 2.743484 1 Cs px - 67 2.520834 1 Cs pz 74 -2.454164 1 Cs px - + 67 7.604248 1 Cs pz 70 -6.494971 1 Cs pz + 64 -6.046521 1 Cs pz 66 -5.960865 1 Cs py + 69 5.091318 1 Cs py 63 4.739785 1 Cs py + 73 4.187922 1 Cs pz 72 -3.282855 1 Cs py + 61 2.489169 1 Cs pz 76 -2.226668 1 Cs pz + Vector 148 Occ=0.000000D+00 E= 2.059260D+02 - MO Center= -2.2D-16, -1.1D-14, -8.4D-16, r^2= 4.1D-02 + MO Center= -2.2D-12, 2.1D-12, 3.3D-13, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 8.644537 1 Cs py 69 -7.383507 1 Cs py - 63 -6.873708 1 Cs py 72 4.760845 1 Cs py - 65 -4.434457 1 Cs px 68 3.787576 1 Cs px - 62 3.526061 1 Cs px 60 2.829697 1 Cs py - 75 -2.531285 1 Cs py 71 -2.442209 1 Cs px - + 66 7.661740 1 Cs py 69 -6.544076 1 Cs py + 63 -6.092236 1 Cs py 67 5.812400 1 Cs pz + 70 -4.964511 1 Cs pz 64 -4.621733 1 Cs pz + 72 4.219585 1 Cs py 73 3.201090 1 Cs pz + 60 2.507989 1 Cs py 75 -2.243503 1 Cs py + Vector 149 Occ=0.000000D+00 E= 2.059260D+02 - MO Center= 1.5D-14, 8.3D-15, -5.0D-14, r^2= 4.1D-02 + MO Center= -3.1D-10, 3.7D-10, 8.9D-12, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 9.382848 1 Cs pz 70 -8.014116 1 Cs pz - 64 -7.460776 1 Cs pz 73 5.167459 1 Cs pz - 61 3.071375 1 Cs pz 76 -2.747476 1 Cs pz - 65 -2.132540 1 Cs px 68 1.821454 1 Cs px - 62 1.695690 1 Cs px 66 -1.367650 1 Cs py - + 65 9.559641 1 Cs px 68 -8.165119 1 Cs px + 62 -7.601353 1 Cs px 71 5.264824 1 Cs px + 59 3.129246 1 Cs px 74 -2.799245 1 Cs px + 67 -1.687438 1 Cs pz 70 1.441281 1 Cs pz + 64 1.341767 1 Cs pz 77 1.288603 1 Cs px + Vector 150 Occ=0.000000D+00 E= 2.678346D+02 - MO Center= -3.6D-14, 9.8D-14, 9.0D-14, r^2= 3.9D-02 + MO Center= -4.4D-12, 3.0D-12, -7.0D-14, r^2= 3.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -17.605377 1 Cs s 19 16.751867 1 Cs s @@ -2130,139 +2134,139 @@ task dft 22 -8.744467 1 Cs s 23 4.852669 1 Cs s 17 2.789016 1 Cs s 24 -2.381780 1 Cs s 25 1.100043 1 Cs s 16 -0.600705 1 Cs s - + Vector 151 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= -4.7D-16, 1.7D-15, 6.3D-17, r^2= 2.1D-02 + MO Center= 2.9D-12, -5.2D-12, 7.3D-12, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 3.669795 1 Cs d -2 128 -3.332471 1 Cs d -2 - 118 -2.282904 1 Cs d -2 133 2.289831 1 Cs d -2 - 124 1.491816 1 Cs d -1 127 1.415692 1 Cs d 2 - 129 -1.354689 1 Cs d -1 138 -1.336457 1 Cs d -2 - 132 -1.285563 1 Cs d 2 119 -0.928028 1 Cs d -1 - + 124 4.008989 1 Cs d -1 129 -3.640486 1 Cs d -1 + 119 -2.493910 1 Cs d -1 134 2.501476 1 Cs d -1 + 139 -1.459983 1 Cs d -1 123 1.304904 1 Cs d -2 + 128 -1.184958 1 Cs d -2 118 -0.811754 1 Cs d -2 + 133 0.814217 1 Cs d -2 126 0.808454 1 Cs d 1 + Vector 152 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= -1.2D-15, 1.9D-15, 4.2D-16, r^2= 2.1D-02 + MO Center= -2.5D-11, 6.9D-11, -3.6D-11, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 2.840743 1 Cs d 1 131 -2.579625 1 Cs d 1 - 127 -2.203907 1 Cs d 2 132 2.001326 1 Cs d 2 - 125 1.945887 1 Cs d 0 121 -1.767168 1 Cs d 1 - 130 -1.767022 1 Cs d 0 136 1.772530 1 Cs d 1 - 122 1.371005 1 Cs d 2 137 -1.375165 1 Cs d 2 - + 123 3.360480 1 Cs d -2 128 -3.051587 1 Cs d -2 + 118 -2.090486 1 Cs d -2 133 2.096828 1 Cs d -2 + 126 1.934007 1 Cs d 1 131 -1.756235 1 Cs d 1 + 124 -1.523128 1 Cs d -1 129 1.383123 1 Cs d -1 + 138 -1.223811 1 Cs d -2 121 -1.203106 1 Cs d 1 + Vector 153 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= -7.8D-16, 3.7D-15, -8.3D-16, r^2= 2.1D-02 + MO Center= -2.0D-13, 3.6D-13, 1.1D-13, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 2.838475 1 Cs d -1 125 -2.593169 1 Cs d 0 - 129 -2.577564 1 Cs d -1 130 2.354807 1 Cs d 0 - 127 -1.900685 1 Cs d 2 119 -1.765757 1 Cs d -1 - 134 1.771114 1 Cs d -1 132 1.725975 1 Cs d 2 - 120 1.613157 1 Cs d 0 135 -1.618052 1 Cs d 0 - + 125 3.403631 1 Cs d 0 130 -3.090772 1 Cs d 0 + 120 -2.117329 1 Cs d 0 135 2.123753 1 Cs d 0 + 126 -2.071175 1 Cs d 1 131 1.880794 1 Cs d 1 + 123 1.359054 1 Cs d -2 121 1.288435 1 Cs d 1 + 136 -1.292345 1 Cs d 1 128 -1.234131 1 Cs d -2 + Vector 154 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= -1.1D-15, 1.6D-15, -4.0D-16, r^2= 2.1D-02 + MO Center= -1.4D-11, 4.7D-13, -2.4D-11, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 2.965420 1 Cs d 1 131 -2.692841 1 Cs d 1 - 125 -2.221727 1 Cs d 0 130 2.017508 1 Cs d 0 - 127 1.983746 1 Cs d 2 121 -1.844727 1 Cs d 1 - 136 1.850324 1 Cs d 1 132 -1.801401 1 Cs d 2 - 120 1.382091 1 Cs d 0 135 -1.386284 1 Cs d 0 - + 125 2.444479 1 Cs d 0 127 -2.398300 1 Cs d 2 + 130 -2.219784 1 Cs d 0 132 2.177850 1 Cs d 2 + 126 1.836672 1 Cs d 1 123 -1.825658 1 Cs d -2 + 131 -1.667846 1 Cs d 1 128 1.657845 1 Cs d -2 + 120 -1.520660 1 Cs d 0 135 1.525274 1 Cs d 0 + Vector 155 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= -3.6D-16, 2.5D-15, -6.9D-16, r^2= 2.1D-02 + MO Center= -4.8D-11, 1.5D-11, 4.3D-11, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 2.729943 1 Cs d -1 129 -2.479009 1 Cs d -1 - 127 2.016385 1 Cs d 2 132 -1.831040 1 Cs d 2 - 123 -1.764929 1 Cs d -2 125 1.728724 1 Cs d 0 - 119 -1.698241 1 Cs d -1 134 1.703394 1 Cs d -1 - 128 1.602698 1 Cs d -2 130 -1.569821 1 Cs d 0 - + 127 3.295227 1 Cs d 2 132 -2.992333 1 Cs d 2 + 126 2.533365 1 Cs d 1 131 -2.300500 1 Cs d 1 + 122 -2.049893 1 Cs d 2 137 2.056113 1 Cs d 2 + 121 -1.575954 1 Cs d 1 136 1.580736 1 Cs d 1 + 142 -1.200047 1 Cs d 2 125 0.934335 1 Cs d 0 + Vector 156 Occ=0.000000D+00 E= 5.384164D+02 - MO Center= -8.4D-15, -1.1D-16, 1.4D-15, r^2= 1.6D-02 + MO Center= -2.4D-11, 6.3D-11, -6.9D-11, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 8.064335 1 Cs px 59 -7.207812 1 Cs px - 65 -6.582489 1 Cs px 68 4.624895 1 Cs px - 56 3.427274 1 Cs px 64 -3.069479 1 Cs pz - 71 -2.785953 1 Cs px 61 2.743466 1 Cs pz - 67 2.505453 1 Cs pz 70 -1.760346 1 Cs pz - + 64 6.508052 1 Cs pz 61 -5.816824 1 Cs pz + 63 -5.652064 1 Cs py 67 -5.312178 1 Cs pz + 60 5.051751 1 Cs py 66 4.613480 1 Cs py + 70 3.732367 1 Cs pz 69 -3.241458 1 Cs py + 58 2.765867 1 Cs pz 57 -2.402079 1 Cs py + Vector 157 Occ=0.000000D+00 E= 5.384164D+02 - MO Center= -2.3D-15, 7.4D-15, -2.7D-16, r^2= 1.6D-02 + MO Center= -1.2D-13, 2.6D-13, 5.6D-14, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 8.554942 1 Cs py 60 -7.646311 1 Cs py - 66 -6.982946 1 Cs py 69 4.906258 1 Cs py - 57 3.635778 1 Cs py 72 -2.955441 1 Cs py - 75 1.552963 1 Cs py 64 -0.909344 1 Cs pz - 61 0.812762 1 Cs pz 62 -0.780185 1 Cs px - + 63 6.423787 1 Cs py 60 -5.741508 1 Cs py + 64 5.400296 1 Cs pz 66 -5.243397 1 Cs py + 61 -4.826724 1 Cs pz 67 -4.407976 1 Cs pz + 69 3.684041 1 Cs py 70 3.097069 1 Cs pz + 57 2.730055 1 Cs py 58 2.295080 1 Cs pz + Vector 158 Occ=0.000000D+00 E= 5.384164D+02 - MO Center= 3.3D-15, -1.2D-15, 2.2D-15, r^2= 1.6D-02 + MO Center= 2.2D-12, -4.1D-12, 1.5D-12, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 8.023342 1 Cs pz 61 -7.171173 1 Cs pz - 67 -6.549029 1 Cs pz 70 4.601386 1 Cs pz - 58 3.409852 1 Cs pz 62 2.996738 1 Cs px - 73 -2.771791 1 Cs pz 59 -2.678451 1 Cs px - 65 -2.446078 1 Cs px 68 1.718629 1 Cs px - + 62 8.372944 1 Cs px 59 -7.483643 1 Cs px + 65 -6.834390 1 Cs px 68 4.801882 1 Cs px + 56 3.558430 1 Cs px 71 -2.892566 1 Cs px + 64 -1.762011 1 Cs pz 61 1.574866 1 Cs pz + 74 1.519925 1 Cs px 67 1.438236 1 Cs pz + Vector 159 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= 7.3D-17, 1.8D-16, -1.0D-16, r^2= 8.6D-03 + MO Center= 2.0D-11, -5.1D-11, 4.6D-11, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 2.547003 1 Cs d 0 125 -2.221303 1 Cs d 0 - 122 2.017552 1 Cs d 2 115 -1.768440 1 Cs d 0 - 127 -1.759557 1 Cs d 2 118 -1.748474 1 Cs d -2 - 130 1.565113 1 Cs d 0 123 1.524887 1 Cs d -2 - 117 -1.400831 1 Cs d 2 132 1.239770 1 Cs d 2 - + 119 3.292095 1 Cs d -1 124 -2.871117 1 Cs d -1 + 114 -2.285774 1 Cs d -1 129 2.022967 1 Cs d -1 + 118 1.445623 1 Cs d -2 134 -1.284352 1 Cs d -1 + 123 -1.260763 1 Cs d -2 122 1.033175 1 Cs d 2 + 113 -1.003728 1 Cs d -2 127 -0.901058 1 Cs d 2 + Vector 160 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -1.2D-16, 2.4D-16, -5.3D-17, r^2= 8.6D-03 + MO Center= -1.1D-13, -3.3D-13, 1.7D-13, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 2.991883 1 Cs d -1 124 -2.609294 1 Cs d -1 - 114 -2.077330 1 Cs d -1 121 2.055053 1 Cs d 1 - 129 1.838488 1 Cs d -1 126 -1.792262 1 Cs d 1 - 116 -1.426868 1 Cs d 1 131 1.262814 1 Cs d 1 - 134 -1.167230 1 Cs d -1 120 -0.834005 1 Cs d 0 - + 118 3.093084 1 Cs d -2 123 -2.697554 1 Cs d -2 + 113 -2.147596 1 Cs d -2 128 1.900675 1 Cs d -2 + 121 1.585457 1 Cs d 1 126 -1.382716 1 Cs d 1 + 119 -1.263786 1 Cs d -1 133 -1.206711 1 Cs d -2 + 116 -1.100818 1 Cs d 1 124 1.102179 1 Cs d -1 + Vector 161 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -1.3D-16, 5.6D-16, -5.4D-16, r^2= 8.6D-03 + MO Center= -1.9D-12, 1.5D-12, 5.1D-13, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 2.892899 1 Cs d -2 123 -2.522968 1 Cs d -2 - 120 2.121722 1 Cs d 0 113 -2.008603 1 Cs d -2 - 125 -1.850406 1 Cs d 0 128 1.777664 1 Cs d -2 - 115 -1.473158 1 Cs d 0 130 1.303782 1 Cs d 0 - 121 1.241905 1 Cs d 1 133 -1.128613 1 Cs d -2 - + 120 3.066517 1 Cs d 0 125 -2.674384 1 Cs d 0 + 115 -2.129150 1 Cs d 0 121 -1.883795 1 Cs d 1 + 130 1.884350 1 Cs d 0 126 1.642903 1 Cs d 1 + 116 1.307960 1 Cs d 1 135 -1.196347 1 Cs d 0 + 131 -1.157577 1 Cs d 1 118 1.112189 1 Cs d -2 + Vector 162 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -1.2D-16, 4.4D-16, 3.9D-16, r^2= 8.6D-03 + MO Center= -1.5D-13, 6.4D-15, -2.4D-17, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 2.636666 1 Cs d 1 126 -2.299501 1 Cs d 1 - 122 1.939656 1 Cs d 2 116 -1.830695 1 Cs d 1 - 119 -1.737497 1 Cs d -1 127 -1.691622 1 Cs d 2 - 131 1.620211 1 Cs d 1 124 1.515313 1 Cs d -1 - 117 -1.346746 1 Cs d 2 114 1.206382 1 Cs d -1 - + 121 2.014211 1 Cs d 1 120 1.959573 1 Cs d 0 + 122 -1.954632 1 Cs d 2 126 -1.756643 1 Cs d 1 + 125 -1.708991 1 Cs d 0 127 1.704682 1 Cs d 2 + 116 -1.398511 1 Cs d 1 115 -1.360574 1 Cs d 0 + 117 1.357144 1 Cs d 2 131 1.237717 1 Cs d 1 + Vector 163 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -3.1D-16, 9.1D-17, -1.1D-16, r^2= 8.6D-03 + MO Center= 3.0D-13, 7.5D-14, -2.0D-13, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 122 2.519589 1 Cs d 2 127 -2.197395 1 Cs d 2 - 117 -1.749406 1 Cs d 2 118 1.637528 1 Cs d -2 - 132 1.548267 1 Cs d 2 120 -1.454411 1 Cs d 0 - 123 -1.428129 1 Cs d -2 121 -1.314977 1 Cs d 1 - 119 1.277255 1 Cs d -1 125 1.268427 1 Cs d 0 - + 122 2.913997 1 Cs d 2 127 -2.541368 1 Cs d 2 + 121 2.052105 1 Cs d 1 117 -2.023252 1 Cs d 2 + 126 -1.789691 1 Cs d 1 132 1.790628 1 Cs d 2 + 116 -1.424821 1 Cs d 1 131 1.261002 1 Cs d 1 + 137 -1.136844 1 Cs d 2 120 0.960641 1 Cs d 0 + Vector 164 Occ=0.000000D+00 E= 8.081391D+02 - MO Center= 2.6D-15, -3.4D-15, -4.9D-16, r^2= 1.3D-02 + MO Center= -7.1D-13, -6.6D-14, -1.1D-13, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 14.733798 1 Cs s 19 -14.161446 1 Cs s @@ -2270,89 +2274,89 @@ task dft 21 -7.592923 1 Cs s 22 4.663137 1 Cs s 16 3.906575 1 Cs s 23 -2.584041 1 Cs s 24 1.278386 1 Cs s 15 -0.700181 1 Cs s - + Vector 165 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= 5.3D-16, 6.6D-18, 8.2D-17, r^2= 6.1D-03 + MO Center= -7.6D-15, -4.1D-14, 1.0D-14, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -5.633146 1 Cs py 57 5.233319 1 Cs py - 63 4.546111 1 Cs py 59 -4.257644 1 Cs px - 56 3.955447 1 Cs px 62 3.436041 1 Cs px - 66 -3.238440 1 Cs py 54 -2.773255 1 Cs py - 65 -2.447677 1 Cs px 69 2.194333 1 Cs py - + 61 5.049707 1 Cs pz 60 -4.830900 1 Cs py + 58 -4.691290 1 Cs pz 57 4.488014 1 Cs py + 64 -4.075258 1 Cs pz 63 3.898675 1 Cs py + 67 2.903026 1 Cs pz 66 -2.777236 1 Cs py + 55 2.486022 1 Cs pz 54 -2.378301 1 Cs py + Vector 166 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= -1.7D-15, -5.7D-16, 1.6D-16, r^2= 6.1D-03 + MO Center= -1.7D-14, -3.6D-14, -7.4D-14, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 -5.459748 1 Cs px 56 5.072228 1 Cs px - 60 4.444262 1 Cs py 62 4.406173 1 Cs px - 57 -4.128819 1 Cs py 63 -3.586647 1 Cs py - 65 -3.138755 1 Cs px 53 -2.687889 1 Cs px - 66 2.554962 1 Cs py 54 2.187955 1 Cs py - + 60 -5.260908 1 Cs py 57 4.887502 1 Cs py + 61 -4.264430 1 Cs pz 63 4.245704 1 Cs py + 58 3.961751 1 Cs pz 64 3.441518 1 Cs pz + 66 -3.024444 1 Cs py 54 -2.589998 1 Cs py + 67 -2.451579 1 Cs pz 59 -2.375572 1 Cs px + Vector 167 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= 6.1D-16, -7.9D-16, -3.1D-16, r^2= 6.1D-03 + MO Center= 1.6D-12, 2.7D-13, -1.1D-12, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -6.922017 1 Cs pz 58 6.430709 1 Cs pz - 64 5.586266 1 Cs pz 67 -3.979399 1 Cs pz - 55 -3.407779 1 Cs pz 70 2.696399 1 Cs pz - 59 1.889309 1 Cs px 56 -1.755210 1 Cs px - 73 -1.623054 1 Cs pz 62 -1.524726 1 Cs px - + 59 -6.572198 1 Cs px 56 6.105719 1 Cs px + 62 5.303952 1 Cs px 65 -3.778291 1 Cs px + 53 -3.235559 1 Cs px 61 2.796599 1 Cs pz + 58 -2.598103 1 Cs pz 68 2.560130 1 Cs px + 64 -2.256936 1 Cs pz 67 1.607737 1 Cs pz + Vector 168 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= 3.7D-16, 3.6D-16, -1.2D-16, r^2= 3.5D-03 + MO Center= -1.2D-14, 2.2D-14, -2.2D-14, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 2.038000 1 Cs d 2 116 1.875918 1 Cs d 1 - 122 -1.696591 1 Cs d 2 112 -1.568984 1 Cs d 2 - 121 -1.561661 1 Cs d 1 111 -1.444203 1 Cs d 1 - 113 -1.383315 1 Cs d -2 127 1.211933 1 Cs d 2 - 118 1.151580 1 Cs d -2 126 1.115548 1 Cs d 1 - + 114 2.730302 1 Cs d -1 119 -2.272918 1 Cs d -1 + 109 -2.101963 1 Cs d -1 124 1.623622 1 Cs d -1 + 117 1.198414 1 Cs d 2 113 1.145144 1 Cs d -2 + 129 -1.086314 1 Cs d -1 122 -0.997653 1 Cs d 2 + 118 -0.953308 1 Cs d -2 112 -0.922616 1 Cs d 2 + Vector 169 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -8.8D-18, 1.0D-16, -1.4D-16, r^2= 3.5D-03 + MO Center= -4.1D-14, 1.1D-14, -1.8D-14, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 2.089050 1 Cs d -1 119 -1.739089 1 Cs d -1 - 117 -1.686119 1 Cs d 2 109 -1.608286 1 Cs d -1 - 113 -1.590499 1 Cs d -2 122 1.403657 1 Cs d 2 - 118 1.324056 1 Cs d -2 112 1.298083 1 Cs d 2 - 124 1.242290 1 Cs d -1 108 1.224469 1 Cs d -2 - + 115 2.460737 1 Cs d 0 120 -2.048510 1 Cs d 0 + 116 -2.032251 1 Cs d 1 110 -1.894434 1 Cs d 0 + 121 1.691806 1 Cs d 1 111 1.564559 1 Cs d 1 + 125 1.463320 1 Cs d 0 126 -1.208514 1 Cs d 1 + 130 -0.979061 1 Cs d 0 131 0.808579 1 Cs d 1 + Vector 170 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= 5.9D-17, -1.6D-16, 3.7D-16, r^2= 3.5D-03 + MO Center= -5.0D-14, 4.0D-14, -2.0D-15, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 2.394962 1 Cs d 0 120 -1.993755 1 Cs d 0 - 110 -1.843797 1 Cs d 0 117 -1.621642 1 Cs d 2 - 125 1.424207 1 Cs d 0 122 1.349982 1 Cs d 2 - 114 -1.326934 1 Cs d -1 112 1.248445 1 Cs d 2 - 119 1.104644 1 Cs d -1 109 1.021560 1 Cs d -1 - + 113 2.922743 1 Cs d -2 118 -2.433121 1 Cs d -2 + 108 -2.250116 1 Cs d -2 123 1.738061 1 Cs d -2 + 128 -1.162881 1 Cs d -2 114 -0.859939 1 Cs d -1 + 116 0.830503 1 Cs d 1 133 0.737751 1 Cs d -2 + 119 0.715880 1 Cs d -1 117 -0.700059 1 Cs d 2 + Vector 171 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -1.9D-17, 1.3D-16, 1.2D-16, r^2= 3.5D-03 + MO Center= -2.4D-14, 2.2D-14, 2.7D-14, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 1.994884 1 Cs d -1 113 1.837754 1 Cs d -2 - 115 1.739825 1 Cs d 0 119 -1.660698 1 Cs d -1 - 109 -1.535791 1 Cs d -1 118 -1.529891 1 Cs d -2 - 120 -1.448367 1 Cs d 0 108 -1.414822 1 Cs d -2 - 110 -1.339430 1 Cs d 0 124 1.186293 1 Cs d -1 - + 117 2.512308 1 Cs d 2 122 -2.091443 1 Cs d 2 + 112 -1.934137 1 Cs d 2 127 1.493988 1 Cs d 2 + 116 1.385652 1 Cs d 1 115 1.284257 1 Cs d 0 + 121 -1.153525 1 Cs d 1 111 -1.066764 1 Cs d 1 + 120 -1.069117 1 Cs d 0 132 -0.999580 1 Cs d 2 + Vector 172 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -1.2D-16, -5.0D-17, -1.7D-17, r^2= 3.5D-03 + MO Center= -9.5D-14, 2.5D-14, 1.0D-14, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 2.518798 1 Cs d 1 121 -2.096846 1 Cs d 1 - 111 -1.939134 1 Cs d 1 113 1.535290 1 Cs d -2 - 126 1.497848 1 Cs d 1 118 -1.278096 1 Cs d -2 - 108 -1.181965 1 Cs d -2 131 -1.002163 1 Cs d 1 - 123 0.912987 1 Cs d -2 117 -0.870937 1 Cs d 2 - + 116 1.932275 1 Cs d 1 121 -1.608577 1 Cs d 1 + 115 1.576642 1 Cs d 0 117 -1.497473 1 Cs d 2 + 111 -1.487590 1 Cs d 1 120 -1.312520 1 Cs d 0 + 114 1.284617 1 Cs d -1 122 1.246614 1 Cs d 2 + 110 -1.213801 1 Cs d 0 112 1.152852 1 Cs d 2 + Vector 173 Occ=0.000000D+00 E= 2.314349D+03 - MO Center= 4.9D-16, -1.6D-15, -1.7D-16, r^2= 4.5D-03 + MO Center= -9.2D-14, 4.7D-14, 1.9D-14, r^2= 4.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 11.767209 1 Cs s 18 -10.587862 1 Cs s @@ -2360,89 +2364,89 @@ task dft 20 -6.084163 1 Cs s 15 4.475548 1 Cs s 21 4.134142 1 Cs s 22 -2.552369 1 Cs s 23 1.425507 1 Cs s 14 -0.785135 1 Cs s - + Vector 174 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 2.0D-16, -6.6D-16, 3.0D-17, r^2= 2.3D-03 + MO Center= 8.0D-16, -7.3D-15, -2.6D-15, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 -4.649972 1 Cs py 54 4.501892 1 Cs py - 60 3.866815 1 Cs py 63 -2.856096 1 Cs py - 51 -2.632257 1 Cs py 58 -2.568149 1 Cs pz - 55 2.486365 1 Cs pz 61 2.135617 1 Cs pz - 66 1.999589 1 Cs py 64 -1.577403 1 Cs pz - + 58 -4.199130 1 Cs pz 55 4.065407 1 Cs pz + 61 3.491905 1 Cs pz 64 -2.579181 1 Cs pz + 57 2.495566 1 Cs py 54 -2.416094 1 Cs py + 52 -2.377044 1 Cs pz 56 -2.317163 1 Cs px + 53 2.243372 1 Cs px 60 -2.075259 1 Cs py + Vector 175 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 2.9D-16, -2.9D-17, 3.1D-16, r^2= 2.3D-03 + MO Center= 4.5D-13, -2.9D-13, -2.4D-13, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 -5.158743 1 Cs px 53 4.994460 1 Cs px - 59 4.289898 1 Cs px 62 -3.168592 1 Cs px - 50 -2.920262 1 Cs px 65 2.218372 1 Cs px - 58 -1.601060 1 Cs pz 55 1.550074 1 Cs pz - 68 -1.511513 1 Cs px 61 1.331406 1 Cs pz - + 56 -4.836424 1 Cs px 53 4.682406 1 Cs px + 59 4.021864 1 Cs px 62 -2.970618 1 Cs px + 50 -2.737804 1 Cs px 65 2.079768 1 Cs px + 57 -1.824090 1 Cs py 54 1.766001 1 Cs py + 58 1.584767 1 Cs pz 55 -1.534300 1 Cs pz + Vector 176 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 3.7D-16, -2.3D-16, 1.5D-16, r^2= 2.3D-03 + MO Center= 8.2D-15, -4.1D-14, -3.1D-14, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 -4.480067 1 Cs pz 55 4.337398 1 Cs pz - 61 3.725526 1 Cs pz 57 2.748414 1 Cs py - 64 -2.751738 1 Cs pz 54 -2.660889 1 Cs py - 52 -2.536077 1 Cs pz 60 -2.285521 1 Cs py - 67 1.926527 1 Cs pz 63 1.688125 1 Cs py - + 57 -4.435609 1 Cs py 54 4.294356 1 Cs py + 60 3.688556 1 Cs py 58 -3.014234 1 Cs pz + 55 2.918245 1 Cs pz 63 -2.724431 1 Cs py + 51 -2.510911 1 Cs py 61 2.506571 1 Cs pz + 66 1.907409 1 Cs py 64 -1.851397 1 Cs pz + Vector 177 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -9.7D-17, -1.6D-16, -1.7D-17, r^2= 1.4D-03 + MO Center= -1.3D-14, -1.6D-15, -7.8D-15, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 2.274157 1 Cs d 1 106 -1.859231 1 Cs d 1 - 116 -1.787001 1 Cs d 1 121 1.264522 1 Cs d 1 - 108 -1.232351 1 Cs d -2 103 1.007505 1 Cs d -2 - 113 0.968364 1 Cs d -2 126 -0.875118 1 Cs d 1 - 118 -0.685236 1 Cs d -2 131 0.588767 1 Cs d 1 - + 111 1.667079 1 Cs d 1 112 -1.541346 1 Cs d 2 + 106 -1.362916 1 Cs d 1 116 -1.309967 1 Cs d 1 + 107 1.260123 1 Cs d 2 117 1.211168 1 Cs d 2 + 109 -1.184077 1 Cs d -1 104 0.968039 1 Cs d -1 + 114 0.930431 1 Cs d -1 121 0.926962 1 Cs d 1 + Vector 178 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -4.8D-17, -7.0D-17, 3.8D-17, r^2= 1.4D-03 + MO Center= -1.7D-15, 9.2D-15, -2.3D-15, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 1.619578 1 Cs d 0 105 -1.324081 1 Cs d 0 - 111 -1.308921 1 Cs d 1 115 -1.272641 1 Cs d 0 - 108 -1.265368 1 Cs d -2 109 -1.133695 1 Cs d -1 - 106 1.070105 1 Cs d 1 103 1.034498 1 Cs d -2 - 116 1.028532 1 Cs d 1 113 0.994309 1 Cs d -2 - + 110 2.439989 1 Cs d 0 105 -1.994806 1 Cs d 0 + 115 -1.917310 1 Cs d 0 120 1.356731 1 Cs d 0 + 125 -0.938932 1 Cs d 0 112 0.927351 1 Cs d 2 + 107 -0.758153 1 Cs d 2 117 -0.728700 1 Cs d 2 + 130 0.631700 1 Cs d 0 109 -0.554532 1 Cs d -1 + Vector 179 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= 1.4D-17, -5.7D-17, -1.2D-16, r^2= 1.4D-03 + MO Center= -2.6D-13, -2.6D-13, 1.3D-13, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 2.129490 1 Cs d -1 104 -1.740958 1 Cs d -1 - 114 -1.673323 1 Cs d -1 110 1.509283 1 Cs d 0 - 105 -1.233910 1 Cs d 0 115 -1.185973 1 Cs d 0 - 119 1.184081 1 Cs d -1 120 0.839221 1 Cs d 0 - 124 -0.819448 1 Cs d -1 112 0.645065 1 Cs d 2 - + 108 2.348011 1 Cs d -2 103 -1.919610 1 Cs d -2 + 113 -1.845034 1 Cs d -2 118 1.305588 1 Cs d -2 + 111 1.196373 1 Cs d 1 106 -0.978091 1 Cs d 1 + 116 -0.940093 1 Cs d 1 123 -0.903538 1 Cs d -2 + 121 0.665231 1 Cs d 1 128 0.607888 1 Cs d -2 + Vector 180 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -1.1D-16, 2.1D-16, 4.7D-17, r^2= 1.4D-03 + MO Center= -7.7D-15, 1.4D-14, 3.9D-15, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 2.466123 1 Cs d 2 107 -2.016172 1 Cs d 2 - 117 -1.937845 1 Cs d 2 122 1.371262 1 Cs d 2 - 109 -1.012622 1 Cs d -1 127 -0.948988 1 Cs d 2 - 104 0.827866 1 Cs d -1 114 0.795704 1 Cs d -1 - 132 0.638466 1 Cs d 2 119 -0.563058 1 Cs d -1 - + 109 2.343061 1 Cs d -1 104 -1.915563 1 Cs d -1 + 114 -1.841144 1 Cs d -1 119 1.302835 1 Cs d -1 + 111 1.063089 1 Cs d 1 124 -0.901633 1 Cs d -1 + 106 -0.869125 1 Cs d 1 110 0.850266 1 Cs d 0 + 116 -0.835361 1 Cs d 1 105 -0.695132 1 Cs d 0 + Vector 181 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -2.3D-16, 7.3D-17, 1.2D-16, r^2= 1.4D-03 + MO Center= -4.4D-13, 3.4D-13, 2.5D-13, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 2.031662 1 Cs d -2 103 -1.660980 1 Cs d -2 - 113 -1.596452 1 Cs d -2 110 1.496649 1 Cs d 0 - 105 -1.223582 1 Cs d 0 115 -1.176046 1 Cs d 0 - 118 1.129685 1 Cs d -2 120 0.832197 1 Cs d 0 - 123 -0.781803 1 Cs d -2 112 -0.633371 1 Cs d 2 - + 112 1.944023 1 Cs d 2 107 -1.589330 1 Cs d 2 + 117 -1.527586 1 Cs d 2 111 1.335210 1 Cs d 1 + 108 -1.227046 1 Cs d -2 106 -1.091597 1 Cs d 1 + 122 1.080954 1 Cs d 2 116 -1.049189 1 Cs d 1 + 103 1.003168 1 Cs d -2 113 0.964196 1 Cs d -2 + Vector 182 Occ=0.000000D+00 E= 6.303720D+03 - MO Center= 5.4D-16, 6.2D-17, -1.3D-16, r^2= 1.6D-03 + MO Center= -1.0D-14, 2.5D-14, 6.5D-15, r^2= 1.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -9.282164 1 Cs s 15 8.580986 1 Cs s @@ -2450,89 +2454,89 @@ task dft 19 4.663753 1 Cs s 14 -4.431753 1 Cs s 20 -3.399476 1 Cs s 21 2.326703 1 Cs s 22 -1.446395 1 Cs s 23 0.811815 1 Cs s - + Vector 183 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= 1.1D-16, -1.9D-17, 3.0D-17, r^2= 8.5D-04 + MO Center= 3.0D-15, -4.2D-15, -4.1D-15, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 3.830484 1 Cs px 53 -3.752096 1 Cs px - 56 3.157048 1 Cs px 47 -2.497786 1 Cs px - 59 -2.484039 1 Cs px 62 1.828732 1 Cs px - 65 -1.292513 1 Cs px 68 0.888809 1 Cs px - 71 -0.543337 1 Cs px 74 0.291361 1 Cs px - + 51 3.254294 1 Cs py 54 -3.187698 1 Cs py + 57 2.682158 1 Cs py 48 -2.122063 1 Cs py + 60 -2.110384 1 Cs py 52 1.909482 1 Cs pz + 55 -1.870406 1 Cs pz 58 1.573777 1 Cs pz + 63 1.553650 1 Cs py 49 -1.245137 1 Cs pz + Vector 184 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= -2.0D-18, -6.9D-17, 3.3D-17, r^2= 8.5D-04 + MO Center= -1.7D-15, 8.4D-16, -1.8D-15, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 3.825000 1 Cs py 54 -3.746724 1 Cs py - 57 3.152528 1 Cs py 48 -2.494209 1 Cs py - 60 -2.480483 1 Cs py 63 1.826113 1 Cs py - 66 -1.290663 1 Cs py 69 0.887536 1 Cs py - 72 -0.542559 1 Cs py 75 0.290944 1 Cs py - + 50 2.360770 1 Cs px 52 2.359568 1 Cs pz + 53 -2.312458 1 Cs px 55 -2.311282 1 Cs pz + 56 1.945724 1 Cs px 58 1.944733 1 Cs pz + 51 -1.894979 1 Cs py 54 1.856200 1 Cs py + 57 -1.561824 1 Cs py 47 -1.539413 1 Cs px + Vector 185 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= 3.7D-17, -9.9D-17, 7.7D-18, r^2= 8.5D-04 + MO Center= 2.8D-13, 3.0D-13, -1.5D-13, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.832636 1 Cs pz 55 -3.754203 1 Cs pz - 58 3.158821 1 Cs pz 49 -2.499188 1 Cs pz - 61 -2.485434 1 Cs pz 64 1.829759 1 Cs pz - 67 -1.293239 1 Cs pz 70 0.889308 1 Cs pz - 73 -0.543642 1 Cs pz 76 0.291524 1 Cs pz - + 50 2.943352 1 Cs px 53 -2.883118 1 Cs px + 56 2.425882 1 Cs px 52 -2.349055 1 Cs pz + 55 2.300983 1 Cs pz 58 -1.936068 1 Cs pz + 47 -1.919303 1 Cs px 59 -1.908741 1 Cs px + 49 1.531774 1 Cs pz 61 1.523344 1 Cs pz + Vector 186 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -6.7D-17, 2.3D-17, -3.2D-17, r^2= 5.0D-04 + MO Center= -2.4D-15, 1.2D-15, -2.6D-15, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 2.057469 1 Cs d 1 101 -1.685078 1 Cs d 1 - 111 -1.576509 1 Cs d 1 116 1.083310 1 Cs d 1 - 121 -0.752777 1 Cs d 1 107 0.552803 1 Cs d 2 - 126 0.525851 1 Cs d 1 104 0.466168 1 Cs d -1 - 102 -0.452749 1 Cs d 2 112 -0.423578 1 Cs d 2 - + 106 1.574309 1 Cs d 1 101 -1.289368 1 Cs d 1 + 111 -1.206294 1 Cs d 1 107 -1.170590 1 Cs d 2 + 102 0.958720 1 Cs d 2 112 0.896950 1 Cs d 2 + 116 0.828914 1 Cs d 1 104 -0.648318 1 Cs d -1 + 117 -0.616346 1 Cs d 2 103 0.590007 1 Cs d -2 + Vector 187 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -1.2D-16, -9.1D-17, 2.1D-17, r^2= 5.0D-04 + MO Center= -3.9D-15, 3.0D-15, 5.0D-15, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.426594 1 Cs d 2 104 1.303979 1 Cs d -1 - 102 -1.168388 1 Cs d 2 112 -1.093109 1 Cs d 2 - 99 -1.067965 1 Cs d -1 109 -0.999157 1 Cs d -1 - 117 0.751138 1 Cs d 2 106 -0.723748 1 Cs d 1 - 105 -0.708261 1 Cs d 0 114 0.686578 1 Cs d -1 - + 103 1.338841 1 Cs d -2 104 1.231822 1 Cs d -1 + 98 -1.096518 1 Cs d -2 108 -1.025869 1 Cs d -2 + 99 -1.008868 1 Cs d -1 109 -0.943867 1 Cs d -1 + 107 -0.786132 1 Cs d 2 106 -0.722090 1 Cs d 1 + 113 0.704934 1 Cs d -2 114 0.648586 1 Cs d -1 + Vector 188 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= 7.1D-19, 8.5D-17, 3.9D-18, r^2= 5.0D-04 + MO Center= -3.5D-14, -3.6D-14, 1.7D-14, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 -1.317643 1 Cs d 2 103 1.230598 1 Cs d -2 - 104 1.178628 1 Cs d -1 102 1.079156 1 Cs d 2 - 98 -1.007866 1 Cs d -2 112 1.009627 1 Cs d 2 - 99 -0.965303 1 Cs d -1 108 -0.942930 1 Cs d -2 - 109 -0.903108 1 Cs d -1 117 -0.693773 1 Cs d 2 - + 103 1.615576 1 Cs d -2 98 -1.323166 1 Cs d -2 + 108 -1.237914 1 Cs d -2 107 1.187148 1 Cs d 2 + 102 -0.972280 1 Cs d 2 112 -0.909637 1 Cs d 2 + 113 0.850642 1 Cs d -2 104 -0.720489 1 Cs d -1 + 117 0.625064 1 Cs d 2 99 0.590084 1 Cs d -1 + Vector 189 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -5.9D-17, 6.6D-18, 4.9D-17, r^2= 5.0D-04 + MO Center= -2.0D-15, 2.8D-15, 1.5D-15, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.635975 1 Cs d -2 98 -1.339872 1 Cs d -2 - 108 -1.253544 1 Cs d -2 104 -1.149588 1 Cs d -1 - 99 0.941518 1 Cs d -1 109 0.880856 1 Cs d -1 - 113 0.861383 1 Cs d -2 107 0.660551 1 Cs d 2 - 114 -0.605287 1 Cs d -1 118 -0.598563 1 Cs d -2 - + 104 1.354262 1 Cs d -1 105 1.349892 1 Cs d 0 + 99 -1.109148 1 Cs d -1 100 -1.105568 1 Cs d 0 + 106 1.039361 1 Cs d 1 109 -1.037686 1 Cs d -1 + 110 -1.034337 1 Cs d 0 101 -0.851242 1 Cs d 1 + 111 -0.796397 1 Cs d 1 114 0.713054 1 Cs d -1 + Vector 190 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -3.1D-17, 5.1D-17, -2.8D-17, r^2= 5.0D-04 + MO Center= -2.7D-15, 9.0D-16, -2.4D-15, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.946497 1 Cs d 0 100 -1.594191 1 Cs d 0 - 110 -1.491478 1 Cs d 0 115 1.024880 1 Cs d 0 - 103 0.755062 1 Cs d -2 120 -0.712175 1 Cs d 0 - 98 -0.618400 1 Cs d -2 108 -0.578557 1 Cs d -2 - 107 0.510219 1 Cs d 2 125 0.497489 1 Cs d 0 - + 105 1.498503 1 Cs d 0 100 -1.227282 1 Cs d 0 + 107 -1.157110 1 Cs d 2 110 -1.148208 1 Cs d 0 + 102 0.947679 1 Cs d 2 112 0.886620 1 Cs d 2 + 106 -0.826748 1 Cs d 1 115 0.789000 1 Cs d 0 + 104 -0.694814 1 Cs d -1 101 0.677111 1 Cs d 1 + Vector 191 Occ=0.000000D+00 E= 1.654513D+04 - MO Center= -1.6D-16, -1.4D-16, 4.0D-17, r^2= 5.9D-04 + MO Center= -4.7D-16, -1.8D-15, 1.7D-15, r^2= 5.9D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -7.309578 1 Cs s 14 7.187692 1 Cs s @@ -2540,39 +2544,39 @@ task dft 13 -4.044615 1 Cs s 18 3.478567 1 Cs s 19 -2.660366 1 Cs s 20 1.954155 1 Cs s 21 -1.345487 1 Cs s 22 0.839751 1 Cs s - + Vector 192 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= 1.4D-17, -4.6D-17, 1.3D-17, r^2= 2.8D-04 + MO Center= 1.5D-15, 5.1D-15, -2.3D-15, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 2.414934 1 Cs pz 52 -2.195199 1 Cs pz - 55 1.832617 1 Cs pz 46 -1.805617 1 Cs pz - 58 -1.497369 1 Cs pz 61 1.185666 1 Cs pz - 48 -1.095321 1 Cs py 51 0.995658 1 Cs py - 64 -0.882757 1 Cs pz 54 -0.831205 1 Cs py - + 48 2.224020 1 Cs py 51 -2.021656 1 Cs py + 54 1.687739 1 Cs py 45 -1.662873 1 Cs py + 57 -1.378994 1 Cs py 49 -1.167930 1 Cs pz + 60 1.091933 1 Cs py 52 1.061660 1 Cs pz + 47 0.934904 1 Cs px 55 -0.886306 1 Cs pz + Vector 193 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= -6.6D-18, 1.4D-17, 2.5D-17, r^2= 2.8D-04 + MO Center= -5.9D-16, 8.8D-17, -4.2D-16, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 2.042361 1 Cs py 51 -1.856526 1 Cs py - 47 1.602579 1 Cs px 54 1.549883 1 Cs py - 45 -1.527049 1 Cs py 50 -1.456760 1 Cs px - 57 -1.266357 1 Cs py 53 1.216147 1 Cs px - 44 -1.198229 1 Cs px 60 1.002743 1 Cs py - + 49 2.346967 1 Cs pz 52 -2.133416 1 Cs pz + 55 1.781039 1 Cs pz 46 -1.754799 1 Cs pz + 58 -1.455226 1 Cs pz 61 1.152296 1 Cs pz + 47 1.012437 1 Cs px 50 -0.920316 1 Cs px + 64 -0.857912 1 Cs pz 48 0.806900 1 Cs py + Vector 194 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= 1.1D-16, -1.1D-16, 2.4D-17, r^2= 2.8D-04 + MO Center= -4.3D-15, 2.3D-15, 6.7D-16, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 2.112670 1 Cs px 50 -1.920438 1 Cs px - 53 1.603239 1 Cs px 44 -1.579618 1 Cs px - 48 -1.346627 1 Cs py 56 -1.309952 1 Cs px - 51 1.224097 1 Cs py 59 1.037263 1 Cs px - 54 -1.021913 1 Cs py 45 1.006857 1 Cs py - + 47 2.298977 1 Cs px 50 -2.089793 1 Cs px + 53 1.744621 1 Cs px 44 -1.718918 1 Cs px + 56 -1.425470 1 Cs px 48 -1.259770 1 Cs py + 51 1.145143 1 Cs py 59 1.128735 1 Cs px + 54 -0.955999 1 Cs py 45 0.941915 1 Cs py + Vector 195 Occ=0.000000D+00 E= 4.251422D+04 - MO Center= 4.8D-17, 1.3D-17, 3.7D-18, r^2= 2.1D-04 + MO Center= -6.9D-17, -2.2D-15, 2.0D-16, r^2= 2.1D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.889298 1 Cs s 14 -5.697694 1 Cs s @@ -2580,39 +2584,39 @@ task dft 16 -3.401090 1 Cs s 17 2.574774 1 Cs s 18 -2.000092 1 Cs s 19 1.541377 1 Cs s 20 -1.138268 1 Cs s 21 0.786320 1 Cs s - + Vector 196 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= -2.8D-17, -2.8D-19, -2.8D-17, r^2= 8.3D-05 + MO Center= -5.4D-16, -4.1D-16, 2.1D-16, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.452012 1 Cs px 41 -1.294540 1 Cs px - 47 -1.186685 1 Cs px 46 1.026104 1 Cs pz - 50 0.957619 1 Cs px 43 -0.914822 1 Cs pz - 49 -0.838603 1 Cs pz 53 -0.792353 1 Cs px - 52 0.676728 1 Cs pz 56 0.655487 1 Cs px - + 46 1.476069 1 Cs pz 43 -1.315987 1 Cs pz + 49 -1.206345 1 Cs pz 52 0.973485 1 Cs pz + 45 0.936781 1 Cs py 42 -0.835186 1 Cs py + 55 -0.805481 1 Cs pz 48 -0.765602 1 Cs py + 58 0.666347 1 Cs pz 51 0.617818 1 Cs py + Vector 197 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= -5.3D-18, -2.3D-19, 1.0D-17, r^2= 8.3D-05 + MO Center= 2.8D-15, -4.6D-15, 1.6D-15, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.733469 1 Cs py 42 -1.545473 1 Cs py - 48 -1.416711 1 Cs py 51 1.143243 1 Cs py - 54 -0.945943 1 Cs py 57 0.782547 1 Cs py - 60 -0.626966 1 Cs py 44 0.533817 1 Cs px - 41 -0.475924 1 Cs px 63 0.470531 1 Cs py - + 44 1.270016 1 Cs px 45 -1.248243 1 Cs py + 41 -1.132281 1 Cs px 42 1.112869 1 Cs py + 47 -1.037945 1 Cs px 48 1.020150 1 Cs py + 50 0.837590 1 Cs px 51 -0.823231 1 Cs py + 53 -0.693039 1 Cs px 54 0.681158 1 Cs py + Vector 198 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= -1.3D-17, -2.5D-18, 4.3D-17, r^2= 8.3D-05 + MO Center= 4.8D-17, 6.7D-17, -2.0D-17, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.495656 1 Cs pz 43 -1.333450 1 Cs pz - 49 -1.222353 1 Cs pz 52 0.986403 1 Cs pz - 44 -0.954162 1 Cs px 41 0.850682 1 Cs px - 55 -0.816170 1 Cs pz 47 0.779807 1 Cs px - 58 0.675190 1 Cs pz 50 -0.629281 1 Cs px - + 44 1.201415 1 Cs px 41 -1.071120 1 Cs px + 46 -0.996128 1 Cs pz 47 -0.981879 1 Cs px + 45 0.931695 1 Cs py 43 0.888097 1 Cs pz + 42 -0.830652 1 Cs py 49 0.814105 1 Cs pz + 50 0.792347 1 Cs px 48 -0.761445 1 Cs py + Vector 199 Occ=0.000000D+00 E= 1.079685D+05 - MO Center= 6.4D-18, -3.8D-19, -6.1D-18, r^2= 7.7D-05 + MO Center= -5.4D-15, 8.1D-15, -2.0D-15, r^2= 7.7D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.746343 1 Cs s 13 -4.402187 1 Cs s @@ -2620,39 +2624,39 @@ task dft 15 -2.561018 1 Cs s 16 1.927038 1 Cs s 17 -1.472074 1 Cs s 18 1.152212 1 Cs s 19 -0.892237 1 Cs s 20 0.660780 1 Cs s - + Vector 200 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= -6.2D-18, 5.1D-18, -2.4D-18, r^2= 2.0D-05 + MO Center= 3.6D-18, 8.5D-18, -3.7D-18, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.236657 1 Cs px 41 -1.120272 1 Cs px - 44 0.790507 1 Cs px 47 -0.594510 1 Cs px - 39 -0.518410 1 Cs py 50 0.482522 1 Cs px - 42 0.469621 1 Cs py 53 -0.405309 1 Cs px - 56 0.338939 1 Cs px 45 -0.331383 1 Cs py - + 38 1.076505 1 Cs px 41 -0.975192 1 Cs px + 44 0.688133 1 Cs px 39 0.632684 1 Cs py + 42 -0.573141 1 Cs py 40 -0.526528 1 Cs pz + 47 -0.517518 1 Cs px 43 0.476976 1 Cs pz + 50 0.420034 1 Cs px 45 0.404430 1 Cs py + Vector 201 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= -3.8D-18, 3.3D-18, 1.6D-18, r^2= 2.0D-05 + MO Center= 8.3D-18, -2.6D-17, 2.0D-17, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.250288 1 Cs py 42 -1.132620 1 Cs py - 45 0.799221 1 Cs py 48 -0.601063 1 Cs py - 38 0.500071 1 Cs px 51 0.487841 1 Cs py - 41 -0.453008 1 Cs px 54 -0.409777 1 Cs py - 57 0.342675 1 Cs py 44 0.319660 1 Cs px - + 40 1.224648 1 Cs pz 43 -1.109393 1 Cs pz + 46 0.782831 1 Cs pz 49 -0.588737 1 Cs pz + 39 0.489671 1 Cs py 52 0.477837 1 Cs pz + 42 -0.443587 1 Cs py 55 -0.401373 1 Cs pz + 58 0.335648 1 Cs pz 45 0.313012 1 Cs py + Vector 202 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= -6.8D-19, -1.7D-18, 4.8D-18, r^2= 2.0D-05 + MO Center= 7.0D-15, -1.0D-14, 2.2D-15, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.332282 1 Cs pz 43 -1.206898 1 Cs pz - 46 0.851634 1 Cs pz 49 -0.640481 1 Cs pz - 52 0.519834 1 Cs pz 55 -0.436650 1 Cs pz - 58 0.365148 1 Cs pz 61 -0.294470 1 Cs pz - 38 -0.238733 1 Cs px 64 0.221835 1 Cs pz - + 39 1.093763 1 Cs py 42 -0.990826 1 Cs py + 38 -0.762023 1 Cs px 45 0.699165 1 Cs py + 41 0.690307 1 Cs px 48 -0.525815 1 Cs py + 44 -0.487107 1 Cs px 51 0.426767 1 Cs py + 47 0.366334 1 Cs px 54 -0.358476 1 Cs py + Vector 203 Occ=0.000000D+00 E= 2.711637D+05 - MO Center= 2.9D-19, -8.1D-19, 4.4D-18, r^2= 2.7D-05 + MO Center= -1.9D-15, 2.3D-15, -3.2D-16, r^2= 2.7D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.776508 1 Cs s 12 -3.362918 1 Cs s @@ -2660,9 +2664,9 @@ task dft 14 -1.892789 1 Cs s 15 1.425638 1 Cs s 16 -1.083279 1 Cs s 17 0.833656 1 Cs s 18 -0.655427 1 Cs s 19 0.508807 1 Cs s - - Vector 204 Occ=0.000000D+00 E= 6.687642D+05 - MO Center= 3.4D-18, -5.0D-18, 2.6D-17, r^2= 8.7D-06 + + Vector 204 Occ=0.000000D+00 E= 6.687641D+05 + MO Center= 8.8D-15, 2.0D-15, -7.9D-15, r^2= 8.7D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.988765 1 Cs s 11 -2.546400 1 Cs s @@ -2670,375 +2674,375 @@ task dft 13 -1.372791 1 Cs s 14 1.026934 1 Cs s 15 -0.781456 1 Cs s 16 0.597982 1 Cs s 17 -0.462084 1 Cs s 18 0.364106 1 Cs s - + Vector 205 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= -1.5D-17, 3.5D-18, -2.4D-17, r^2= 3.9D-06 + MO Center= 3.5D-17, -1.0D-16, 1.4D-17, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.905508 1 Cs pz 35 0.740549 1 Cs px - 40 -0.641874 1 Cs pz 38 -0.524942 1 Cs px - 43 0.377085 1 Cs pz 41 0.308391 1 Cs px - 46 -0.251964 1 Cs pz 44 -0.206063 1 Cs px - 49 0.192237 1 Cs pz 36 -0.184503 1 Cs py - + 36 1.105757 1 Cs py 39 -0.783822 1 Cs py + 42 0.460476 1 Cs py 35 -0.388369 1 Cs px + 45 -0.307685 1 Cs py 38 0.275297 1 Cs px + 48 0.234749 1 Cs py 51 -0.193391 1 Cs py + 37 -0.169906 1 Cs pz 54 0.163899 1 Cs py + Vector 206 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= 3.6D-18, -3.8D-18, -4.2D-18, r^2= 3.9D-06 + MO Center= -2.9D-17, -1.6D-17, -3.5D-17, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.867337 1 Cs py 39 -0.614816 1 Cs py - 37 0.608945 1 Cs pz 35 -0.528497 1 Cs px - 40 -0.431654 1 Cs pz 38 0.374628 1 Cs px - 42 0.361190 1 Cs py 43 0.253586 1 Cs pz - 45 -0.241343 1 Cs py 41 -0.220085 1 Cs px - + 37 0.873893 1 Cs pz 35 0.702518 1 Cs px + 40 -0.619464 1 Cs pz 38 -0.497984 1 Cs px + 36 0.381020 1 Cs py 43 0.363920 1 Cs pz + 41 0.292553 1 Cs px 39 -0.270088 1 Cs py + 46 -0.243167 1 Cs pz 44 -0.195481 1 Cs px + Vector 207 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= 7.2D-18, 8.5D-18, -5.5D-18, r^2= 3.9D-06 + MO Center= -8.6D-15, -1.8D-15, 7.7D-15, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.784909 1 Cs py 35 0.758074 1 Cs px - 39 -0.556387 1 Cs py 38 -0.537364 1 Cs px - 37 -0.460043 1 Cs pz 40 0.326104 1 Cs pz - 42 0.326864 1 Cs py 41 0.315689 1 Cs px - 45 -0.218407 1 Cs py 44 -0.210939 1 Cs px - + 35 0.870652 1 Cs px 37 -0.780923 1 Cs pz + 38 -0.617166 1 Cs px 40 0.553561 1 Cs pz + 41 0.362570 1 Cs px 43 -0.325204 1 Cs pz + 44 -0.242265 1 Cs px 46 0.217297 1 Cs pz + 36 0.185801 1 Cs py 47 0.184837 1 Cs px + Vector 208 Occ=0.000000D+00 E= 1.609339D+06 - MO Center= 3.6D-19, 2.1D-19, 2.4D-19, r^2= 2.7D-06 + MO Center= -8.2D-18, 1.4D-17, -1.4D-17, r^2= 2.7D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 2.364471 1 Cs s 10 -1.919494 1 Cs s + 9 2.364470 1 Cs s 10 -1.919494 1 Cs s 8 -1.650215 1 Cs s 11 1.360374 1 Cs s 12 -0.973916 1 Cs s 13 0.719755 1 Cs s 14 -0.544146 1 Cs s 15 0.416890 1 Cs s 16 -0.320217 1 Cs s 17 0.247945 1 Cs s - + Vector 209 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -3.0D-19, -1.9D-20, -8.9D-19, r^2= 5.1D-07 + MO Center= 6.4D-20, -4.8D-19, 2.7D-19, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.783907 1 Cs pz 32 0.675675 1 Cs px - 37 -0.391270 1 Cs pz 35 -0.337249 1 Cs px - 33 -0.334460 1 Cs py 40 0.187422 1 Cs pz - 36 0.166938 1 Cs py 38 0.161545 1 Cs px - 43 -0.106589 1 Cs pz 41 -0.091873 1 Cs px - + 34 0.856003 1 Cs pz 33 0.661409 1 Cs py + 37 -0.427255 1 Cs pz 36 -0.330128 1 Cs py + 40 0.204659 1 Cs pz 39 0.158134 1 Cs py + 43 -0.116392 1 Cs pz 32 -0.112731 1 Cs px + 42 -0.089933 1 Cs py 46 0.079232 1 Cs pz + Vector 210 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -6.0D-20, -2.0D-19, -6.9D-19, r^2= 5.1D-07 + MO Center= -3.4D-19, -2.9D-19, 1.9D-19, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.752195 1 Cs pz 32 0.733591 1 Cs px - 37 0.375442 1 Cs pz 35 -0.366156 1 Cs px - 33 -0.280995 1 Cs py 40 -0.179840 1 Cs pz - 38 0.175392 1 Cs px 36 0.140253 1 Cs py - 43 0.102277 1 Cs pz 41 -0.099748 1 Cs px - + 32 0.855376 1 Cs px 33 0.581358 1 Cs py + 35 -0.426942 1 Cs px 34 -0.336550 1 Cs pz + 36 -0.290172 1 Cs py 38 0.204509 1 Cs px + 37 0.167982 1 Cs pz 39 0.138995 1 Cs py + 41 -0.116307 1 Cs px 40 -0.080465 1 Cs pz + Vector 211 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -1.3D-19, 3.4D-19, 1.3D-19, r^2= 5.1D-07 + MO Center= -4.2D-19, 1.7D-18, -8.2D-19, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.996037 1 Cs py 36 -0.497150 1 Cs py - 32 0.433841 1 Cs px 39 0.238139 1 Cs py - 35 -0.216542 1 Cs px 42 -0.135433 1 Cs py - 38 0.103726 1 Cs px 45 0.092193 1 Cs py - 48 -0.071291 1 Cs py 41 -0.058990 1 Cs px - - Vector 212 Occ=0.000000D+00 E= 3.788636D+06 - MO Center= 3.0D-20, -2.4D-19, 1.5D-19, r^2= 7.3D-07 + 32 0.662220 1 Cs px 33 -0.638335 1 Cs py + 34 0.580435 1 Cs pz 35 -0.330533 1 Cs px + 36 0.318611 1 Cs py 37 -0.289711 1 Cs pz + 38 0.158328 1 Cs px 39 -0.152618 1 Cs py + 40 0.138774 1 Cs pz 41 -0.090043 1 Cs px + + Vector 212 Occ=0.000000D+00 E= 3.788633D+06 + MO Center= 1.8D-18, -3.6D-19, 6.4D-19, r^2= 7.3D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.878793 1 Cs s 9 -1.436682 1 Cs s - 7 -1.410143 1 Cs s 10 0.972021 1 Cs s + 8 1.878792 1 Cs s 9 -1.436681 1 Cs s + 7 -1.410141 1 Cs s 10 0.972021 1 Cs s 11 -0.672383 1 Cs s 12 0.486557 1 Cs s 13 -0.363519 1 Cs s 14 0.276653 1 Cs s 15 -0.212710 1 Cs s 16 0.163685 1 Cs s - - Vector 213 Occ=0.000000D+00 E= 9.115002D+06 - MO Center= 5.4D-20, -6.0D-20, -4.0D-21, r^2= 1.6D-07 + + Vector 213 Occ=0.000000D+00 E= 9.114945D+06 + MO Center= 8.0D-20, 2.1D-19, -1.8D-19, r^2= 1.6D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.394638 1 Cs s 6 -1.197374 1 Cs s + 7 1.394636 1 Cs s 6 -1.197367 1 Cs s 8 -0.999440 1 Cs s 9 0.641830 1 Cs s 10 -0.425947 1 Cs s 11 0.298544 1 Cs s - 12 -0.218585 1 Cs s 13 0.164423 1 Cs s - 5 -0.134486 1 Cs s 14 -0.125574 1 Cs s - - Vector 214 Occ=0.000000D+00 E= 2.193258D+07 - MO Center= -2.2D-20, -4.0D-20, 1.0D-20, r^2= 3.3D-08 + 12 -0.218586 1 Cs s 13 0.164423 1 Cs s + 5 -0.134477 1 Cs s 14 -0.125574 1 Cs s + + Vector 214 Occ=0.000000D+00 E= 2.193160D+07 + MO Center= 1.1D-20, 4.1D-20, -2.7D-20, r^2= 3.3D-08 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.267698 1 Cs s 5 1.192455 1 Cs s - 7 0.720826 1 Cs s 8 -0.432172 1 Cs s - 9 0.271507 1 Cs s 10 -0.182206 1 Cs s - 4 0.161174 1 Cs s 11 0.129072 1 Cs s - 12 -0.095088 1 Cs s 13 0.071754 1 Cs s - - Vector 215 Occ=0.000000D+00 E= 5.099361D+07 - MO Center= -1.5D-20, -7.7D-21, 5.0D-21, r^2= 6.8D-09 + 6 -1.267627 1 Cs s 5 1.192288 1 Cs s + 7 0.720804 1 Cs s 8 -0.432161 1 Cs s + 9 0.271500 1 Cs s 10 -0.182201 1 Cs s + 4 0.161304 1 Cs s 11 0.129068 1 Cs s + 12 -0.095085 1 Cs s 13 0.071752 1 Cs s + + Vector 215 Occ=0.000000D+00 E= 5.096510D+07 + MO Center= 7.3D-21, 1.6D-20, 1.4D-21, r^2= 6.8D-09 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.309296 1 Cs s 4 -1.173129 1 Cs s - 6 -0.694800 1 Cs s 7 0.317162 1 Cs s - 8 -0.184641 1 Cs s 3 -0.173945 1 Cs s - 9 0.116766 1 Cs s 10 -0.079017 1 Cs s - 11 0.056263 1 Cs s 2 -0.053589 1 Cs s - - Vector 216 Occ=0.000000D+00 E= 1.148685D+08 - MO Center= -6.6D-21, 5.6D-21, 2.6D-21, r^2= 1.3D-09 + 5 1.308948 1 Cs s 4 -1.172444 1 Cs s + 6 -0.694732 1 Cs s 7 0.317145 1 Cs s + 8 -0.184630 1 Cs s 3 -0.172957 1 Cs s + 9 0.116759 1 Cs s 10 -0.079012 1 Cs s + 2 -0.056201 1 Cs s 11 0.056259 1 Cs s + + Vector 216 Occ=0.000000D+00 E= 1.143757D+08 + MO Center= 6.2D-21, 4.0D-21, 5.0D-22, r^2= 1.3D-09 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.299719 1 Cs s 3 -1.104427 1 Cs s - 5 -0.718416 1 Cs s 6 0.305644 1 Cs s - 2 -0.246781 1 Cs s 7 -0.133612 1 Cs s - 8 0.077995 1 Cs s 9 -0.049631 1 Cs s - 10 0.033727 1 Cs s 1 -0.033174 1 Cs s - - Vector 217 Occ=0.000000D+00 E= 2.497735D+08 - MO Center= 2.7D-21, 5.7D-21, 2.3D-22, r^2= 3.4D-10 + 4 1.291350 1 Cs s 3 -1.085827 1 Cs s + 5 -0.715917 1 Cs s 6 0.304819 1 Cs s + 2 -0.260082 1 Cs s 7 -0.133266 1 Cs s + 8 0.077791 1 Cs s 9 -0.049500 1 Cs s + 1 -0.039421 1 Cs s 10 0.033638 1 Cs s + + Vector 217 Occ=0.000000D+00 E= 2.414431D+08 + MO Center= 2.6D-22, -2.1D-21, -2.6D-21, r^2= 3.5D-10 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.422409 1 Cs s 2 -1.242480 1 Cs s - 4 -0.798905 1 Cs s 5 0.348898 1 Cs s - 6 -0.141272 1 Cs s 1 -0.119662 1 Cs s - 7 0.061727 1 Cs s 8 -0.036196 1 Cs s - - Vector 218 Occ=0.000000D+00 E= 3.467943D+09 - MO Center= 5.3D-22, -1.4D-22, -6.4D-22, r^2= 5.3D-11 + 3 1.439028 1 Cs s 2 -1.239554 1 Cs s + 4 -0.814795 1 Cs s 5 0.356529 1 Cs s + 6 -0.144339 1 Cs s 1 -0.118246 1 Cs s + 7 0.063044 1 Cs s 8 -0.036962 1 Cs s + + Vector 218 Occ=0.000000D+00 E= 2.679770D+09 + MO Center= 1.1D-23, 2.2D-22, -1.1D-22, r^2= 5.1D-11 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.377416 1 Cs s 2 -1.340065 1 Cs s - 3 0.697030 1 Cs s 4 -0.302199 1 Cs s - 5 0.126097 1 Cs s 6 -0.051417 1 Cs s - - + 1 1.377366 1 Cs s 2 -1.340151 1 Cs s + 3 0.692379 1 Cs s 4 -0.298209 1 Cs s + 5 0.124146 1 Cs s 6 -0.050580 1 Cs s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.328426D+03 - MO Center= 8.8D-17, -8.7D-17, 5.4D-17, r^2= 2.4D-04 + MO Center= 2.2D-14, -2.9D-14, -1.9D-14, r^2= 2.4D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.353860 1 Cs s 15 0.329041 1 Cs s 14 0.188379 1 Cs s 17 0.147481 1 Cs s 13 0.085109 1 Cs s 12 0.034255 1 Cs s - + Vector 2 Occ=1.000000D+00 E=-2.122354D+02 - MO Center= -1.5D-12, 1.8D-12, -3.2D-12, r^2= 4.1D-03 + MO Center= 4.2D-11, 4.1D-11, -5.9D-12, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.589642 1 Cs s 18 0.415856 1 Cs s 16 -0.215906 1 Cs s 20 0.166808 1 Cs s 15 -0.146751 1 Cs s 17 -0.082684 1 Cs s 14 -0.071575 1 Cs s 13 -0.029991 1 Cs s - + Vector 3 Occ=1.000000D+00 E=-1.901045D+02 - MO Center= 1.7D-14, -9.8D-14, -6.3D-14, r^2= 3.3D-03 + MO Center= 4.0D-12, -1.8D-11, -1.0D-11, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.315833 1 Cs py 63 0.241209 1 Cs py - 57 0.216819 1 Cs py 61 0.202327 1 Cs pz - 64 0.154522 1 Cs pz 58 0.138897 1 Cs pz - 54 0.099350 1 Cs py 66 0.066674 1 Cs py - 55 0.063645 1 Cs pz 59 -0.053902 1 Cs px - + 59 0.236638 1 Cs px 61 0.231206 1 Cs pz + 60 -0.184768 1 Cs py 62 0.180726 1 Cs px + 64 0.176577 1 Cs pz 56 0.162451 1 Cs px + 58 0.158722 1 Cs pz 63 -0.141111 1 Cs py + 57 -0.126842 1 Cs py 53 0.074438 1 Cs px + Vector 4 Occ=1.000000D+00 E=-1.901045D+02 - MO Center= -5.3D-13, -2.4D-13, 2.3D-13, r^2= 3.3D-03 + MO Center= 2.4D-12, -2.2D-11, -1.5D-11, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.321069 1 Cs px 62 0.245208 1 Cs px - 56 0.220413 1 Cs px 60 0.144526 1 Cs py - 61 -0.140069 1 Cs pz 63 0.110378 1 Cs py - 64 -0.106974 1 Cs pz 53 0.100997 1 Cs px - 57 0.099217 1 Cs py 58 -0.096157 1 Cs pz - + 60 0.290432 1 Cs py 61 0.243156 1 Cs pz + 63 0.221810 1 Cs py 57 0.199381 1 Cs py + 64 0.185704 1 Cs pz 58 0.166926 1 Cs pz + 54 0.091360 1 Cs py 55 0.076489 1 Cs pz + 66 0.061312 1 Cs py 67 0.051332 1 Cs pz + Vector 5 Occ=1.000000D+00 E=-1.901045D+02 - MO Center= 1.7D-12, -1.3D-12, 2.6D-12, r^2= 3.3D-03 + MO Center= -3.8D-11, -2.0D-11, 2.3D-11, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.288161 1 Cs pz 64 0.220075 1 Cs pz - 58 0.197822 1 Cs pz 59 0.193912 1 Cs px - 60 -0.151506 1 Cs py 62 0.148095 1 Cs px - 56 0.133120 1 Cs px 63 -0.115709 1 Cs py - 57 -0.104008 1 Cs py 55 0.090646 1 Cs pz - + 59 0.295768 1 Cs px 62 0.225885 1 Cs px + 56 0.203044 1 Cs px 61 -0.176101 1 Cs pz + 60 0.158438 1 Cs py 64 -0.134493 1 Cs pz + 58 -0.120893 1 Cs pz 63 0.121003 1 Cs py + 57 0.108767 1 Cs py 53 0.093038 1 Cs px + Vector 6 Occ=1.000000D+00 E=-4.576573D+01 - MO Center= -4.1D-12, 7.0D-13, -1.1D-11, r^2= 2.8D-02 + MO Center= 3.9D-10, -2.2D-12, -1.4D-10, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.881682 1 Cs s 19 -0.614441 1 Cs s 22 0.396826 1 Cs s 18 -0.295468 1 Cs s 16 0.106036 1 Cs s 15 0.068538 1 Cs s 17 0.043425 1 Cs s 14 0.032623 1 Cs s - + Vector 7 Occ=1.000000D+00 E=-3.847591D+01 - MO Center= 4.9D-12, -9.3D-13, 7.2D-13, r^2= 2.8D-02 + MO Center= -1.5D-10, 1.7D-11, -2.8D-11, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.555130 1 Cs px 65 0.288854 1 Cs px - 71 0.260704 1 Cs px 59 -0.210813 1 Cs px - 56 -0.135415 1 Cs px 62 -0.108322 1 Cs px - 70 0.070534 1 Cs pz 69 -0.063789 1 Cs py - 53 -0.058922 1 Cs px 67 0.036701 1 Cs pz - + 68 0.462167 1 Cs px 69 -0.278488 1 Cs py + 65 0.240482 1 Cs px 71 0.217046 1 Cs px + 59 -0.175510 1 Cs px 70 0.161430 1 Cs pz + 66 -0.144907 1 Cs py 72 -0.130786 1 Cs py + 56 -0.112738 1 Cs px 60 0.105757 1 Cs py + Vector 8 Occ=1.000000D+00 E=-3.847591D+01 - MO Center= -4.9D-13, -3.9D-12, 1.1D-12, r^2= 2.8D-02 + MO Center= -3.5D-11, -7.3D-11, 1.1D-10, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.526060 1 Cs py 66 0.273728 1 Cs py - 72 0.247052 1 Cs py 60 -0.199774 1 Cs py - 70 -0.182947 1 Cs pz 57 -0.128324 1 Cs py - 63 -0.102650 1 Cs py 67 -0.095194 1 Cs pz - 73 -0.085917 1 Cs pz 68 0.083693 1 Cs px - + 70 0.403706 1 Cs pz 68 -0.296318 1 Cs px + 69 -0.257742 1 Cs py 67 0.210062 1 Cs pz + 73 0.189591 1 Cs pz 65 -0.154185 1 Cs px + 61 -0.153309 1 Cs pz 71 -0.139159 1 Cs px + 66 -0.134112 1 Cs py 72 -0.121043 1 Cs py + Vector 9 Occ=1.000000D+00 E=-3.847591D+01 - MO Center= -8.4D-13, 2.9D-12, 9.7D-12, r^2= 2.8D-02 + MO Center= -5.3D-11, -2.4D-12, -1.2D-10, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.527986 1 Cs pz 67 0.274730 1 Cs pz - 73 0.247957 1 Cs pz 61 -0.200505 1 Cs pz - 69 0.190802 1 Cs py 58 -0.128794 1 Cs pz - 64 -0.103025 1 Cs pz 66 0.099281 1 Cs py - 72 0.089606 1 Cs py 60 -0.072458 1 Cs py - + 69 0.416206 1 Cs py 70 0.358016 1 Cs pz + 66 0.216566 1 Cs py 72 0.195462 1 Cs py + 67 0.186288 1 Cs pz 73 0.168134 1 Cs pz + 60 -0.158056 1 Cs py 61 -0.135958 1 Cs pz + 68 0.125742 1 Cs px 57 -0.101527 1 Cs py + Vector 10 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= 7.2D-13, -3.5D-13, 1.6D-13, r^2= 2.5D-02 + MO Center= -3.5D-11, -1.1D-11, -8.7D-12, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.218183 1 Cs d -2 133 0.201050 1 Cs d -2 - 130 0.191191 1 Cs d 0 129 -0.185319 1 Cs d -1 - 135 0.176177 1 Cs d 0 134 -0.170766 1 Cs d -1 - 123 0.131782 1 Cs d -2 131 0.131681 1 Cs d 1 - 136 0.121341 1 Cs d 1 125 0.115478 1 Cs d 0 - + 131 0.331720 1 Cs d 1 136 0.305671 1 Cs d 1 + 126 0.200357 1 Cs d 1 129 -0.156336 1 Cs d -1 + 134 -0.144059 1 Cs d -1 141 0.112324 1 Cs d 1 + 128 0.099470 1 Cs d -2 124 -0.094426 1 Cs d -1 + 133 0.091659 1 Cs d -2 121 0.079535 1 Cs d 1 + Vector 11 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= 4.5D-14, 5.3D-14, -4.2D-13, r^2= 2.5D-02 + MO Center= -2.2D-11, 1.1D-10, 1.9D-10, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.338502 1 Cs d 1 136 0.311920 1 Cs d 1 - 126 0.204453 1 Cs d 1 129 0.133106 1 Cs d -1 - 134 0.122653 1 Cs d -1 141 0.114621 1 Cs d 1 - 130 -0.103746 1 Cs d 0 135 -0.095599 1 Cs d 0 - 121 0.081161 1 Cs d 1 124 0.080395 1 Cs d -1 - + 128 0.215485 1 Cs d -2 130 0.208936 1 Cs d 0 + 133 0.198563 1 Cs d -2 135 0.192528 1 Cs d 0 + 129 0.175628 1 Cs d -1 134 0.161836 1 Cs d -1 + 132 0.154106 1 Cs d 2 137 0.142004 1 Cs d 2 + 123 0.130152 1 Cs d -2 125 0.126196 1 Cs d 0 + Vector 12 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= 3.7D-13, 6.8D-13, 1.6D-13, r^2= 2.5D-02 + MO Center= -9.5D-12, 1.9D-11, -4.1D-11, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.271821 1 Cs d -2 133 0.250475 1 Cs d -2 - 132 0.230063 1 Cs d 2 137 0.211997 1 Cs d 2 - 123 0.164178 1 Cs d -2 127 0.138957 1 Cs d 2 - 131 -0.096747 1 Cs d 1 129 0.092409 1 Cs d -1 - 138 0.092042 1 Cs d -2 136 -0.089150 1 Cs d 1 - + 130 -0.253011 1 Cs d 0 129 0.244187 1 Cs d -1 + 135 -0.233142 1 Cs d 0 134 0.225012 1 Cs d -1 + 125 -0.152817 1 Cs d 0 124 0.147488 1 Cs d -1 + 128 0.093903 1 Cs d -2 133 0.086529 1 Cs d -2 + 140 -0.085673 1 Cs d 0 132 -0.084146 1 Cs d 2 + Vector 13 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= -1.3D-13, -7.6D-14, -1.6D-13, r^2= 2.5D-02 + MO Center= 2.4D-12, 6.7D-11, -3.6D-12, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 0.288845 1 Cs d -1 134 0.266163 1 Cs d -1 - 130 0.214644 1 Cs d 0 135 0.197789 1 Cs d 0 - 124 0.174461 1 Cs d -1 125 0.129644 1 Cs d 0 - 132 -0.122131 1 Cs d 2 137 -0.112541 1 Cs d 2 - 139 0.097807 1 Cs d -1 127 -0.073767 1 Cs d 2 - + 128 0.279011 1 Cs d -2 133 0.257102 1 Cs d -2 + 123 0.168522 1 Cs d -2 131 -0.166075 1 Cs d 1 + 136 -0.153034 1 Cs d 1 129 -0.142302 1 Cs d -1 + 132 -0.136068 1 Cs d 2 134 -0.131127 1 Cs d -1 + 137 -0.125383 1 Cs d 2 126 -0.100309 1 Cs d 1 + Vector 14 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= 4.6D-14, 5.1D-13, -2.0D-13, r^2= 2.5D-02 + MO Center= -4.4D-11, -5.2D-13, 5.7D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.256291 1 Cs d 2 137 0.236166 1 Cs d 2 - 130 0.226551 1 Cs d 0 135 0.208760 1 Cs d 0 - 127 0.154799 1 Cs d 2 128 -0.153189 1 Cs d -2 - 133 -0.141160 1 Cs d -2 125 0.136835 1 Cs d 0 - 123 -0.092526 1 Cs d -2 142 0.086783 1 Cs d 2 - + 132 0.308282 1 Cs d 2 137 0.284073 1 Cs d 2 + 130 -0.191092 1 Cs d 0 127 0.186201 1 Cs d 2 + 135 -0.176086 1 Cs d 0 125 -0.115419 1 Cs d 0 + 142 0.104388 1 Cs d 2 129 -0.103358 1 Cs d -1 + 134 -0.095241 1 Cs d -1 122 0.073915 1 Cs d 2 + Vector 15 Occ=1.000000D+00 E=-9.327654D+00 - MO Center= -1.8D-13, -8.4D-13, 1.8D-13, r^2= 1.5D-01 + MO Center= 1.1D-09, -2.0D-09, -1.1D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.961887 1 Cs s 21 0.877515 1 Cs s 24 -0.579736 1 Cs s 22 0.489872 1 Cs s 19 -0.335449 1 Cs s 18 -0.152302 1 Cs s 16 0.049503 1 Cs s 15 0.031886 1 Cs s - + Vector 16 Occ=1.000000D+00 E=-6.897862D+00 - MO Center= 8.6D-13, 1.8D-13, 7.2D-14, r^2= 1.7D-01 + MO Center= 8.3D-10, -6.9D-10, 1.5D-10, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.528503 1 Cs py 78 0.439930 1 Cs py - 69 -0.363801 1 Cs py 74 0.299134 1 Cs px - 77 0.249002 1 Cs px 68 -0.205912 1 Cs px - 66 -0.164355 1 Cs py 65 -0.093025 1 Cs px - 60 0.087150 1 Cs py 81 0.057013 1 Cs py - + 75 0.448746 1 Cs py 78 0.373540 1 Cs py + 76 0.371177 1 Cs pz 69 -0.308899 1 Cs py + 79 0.308970 1 Cs pz 70 -0.255504 1 Cs pz + 74 0.174421 1 Cs px 77 0.145190 1 Cs px + 66 -0.139552 1 Cs py 68 -0.120065 1 Cs px + Vector 17 Occ=1.000000D+00 E=-6.897862D+00 - MO Center= 4.9D-13, 2.6D-13, 1.1D-13, r^2= 1.7D-01 + MO Center= -4.5D-10, -1.5D-09, -1.4D-09, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.491870 1 Cs pz 79 0.409437 1 Cs pz - 70 -0.338584 1 Cs pz 74 -0.299208 1 Cs px - 77 -0.249063 1 Cs px 68 0.205963 1 Cs px - 75 0.195209 1 Cs py 78 0.162493 1 Cs py - 67 -0.152963 1 Cs pz 69 -0.134374 1 Cs py - + 75 0.392091 1 Cs py 74 -0.343784 1 Cs px + 78 0.326380 1 Cs py 76 -0.312482 1 Cs pz + 77 -0.286169 1 Cs px 69 -0.269900 1 Cs py + 79 -0.260112 1 Cs pz 68 0.236648 1 Cs px + 70 0.215100 1 Cs pz 66 -0.121933 1 Cs py + Vector 18 Occ=1.000000D+00 E=-6.897862D+00 - MO Center= -2.1D-12, -5.7D-13, -1.3D-12, r^2= 1.7D-01 + MO Center= 6.9D-11, -1.1D-09, -4.8D-10, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.436534 1 Cs px 77 0.363374 1 Cs px - 76 0.356174 1 Cs pz 68 -0.300493 1 Cs px - 79 0.296482 1 Cs pz 70 -0.245176 1 Cs pz - 75 -0.228357 1 Cs py 78 -0.190086 1 Cs py - 69 0.157192 1 Cs py 65 -0.135754 1 Cs px - + 74 0.470061 1 Cs px 77 0.391283 1 Cs px + 76 -0.366266 1 Cs pz 68 -0.323572 1 Cs px + 79 -0.304883 1 Cs pz 70 0.252123 1 Cs pz + 65 -0.146181 1 Cs px 75 0.120248 1 Cs py + 67 0.113902 1 Cs pz 78 0.100095 1 Cs py + Vector 19 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= -1.5D-13, -2.8D-13, 3.4D-13, r^2= 2.3D-01 + MO Center= 1.1D-08, -1.2D-08, -8.8D-10, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 0.259120 1 Cs d -1 146 -0.247979 1 Cs d 1 - 145 -0.221380 1 Cs d 0 147 -0.203164 1 Cs d 2 - 149 0.200280 1 Cs d -1 151 -0.191669 1 Cs d 1 - 150 -0.171110 1 Cs d 0 143 -0.159470 1 Cs d -2 - 152 -0.157030 1 Cs d 2 148 -0.123258 1 Cs d -2 - + 143 0.440234 1 Cs d -2 148 0.340267 1 Cs d -2 + 138 0.186948 1 Cs d -2 128 -0.149091 1 Cs d -2 + 147 -0.139349 1 Cs d 2 144 0.108394 1 Cs d -1 + 152 -0.107706 1 Cs d 2 145 -0.102727 1 Cs d 0 + 133 -0.095844 1 Cs d -2 146 -0.093948 1 Cs d 1 + Vector 20 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= 3.4D-13, 1.1D-13, -1.5D-13, r^2= 2.3D-01 + MO Center= 2.2D-09, -2.6D-09, 2.5D-09, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 -0.284670 1 Cs d 2 145 0.273746 1 Cs d 0 - 143 0.268216 1 Cs d -2 152 -0.220028 1 Cs d 2 - 150 0.211585 1 Cs d 0 148 0.207311 1 Cs d -2 - 142 -0.120887 1 Cs d 2 140 0.116248 1 Cs d 0 - 138 0.113899 1 Cs d -2 144 0.104039 1 Cs d -1 - + 147 0.437063 1 Cs d 2 152 0.337816 1 Cs d 2 + 142 0.185601 1 Cs d 2 143 0.177688 1 Cs d -2 + 132 -0.148017 1 Cs d 2 148 0.137339 1 Cs d -2 + 145 0.105000 1 Cs d 0 137 -0.095153 1 Cs d 2 + 144 -0.095354 1 Cs d -1 127 -0.091433 1 Cs d 2 + Vector 21 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= 2.4D-13, 2.0D-12, 8.6D-14, r^2= 2.3D-01 + MO Center= 3.5D-10, -7.5D-11, 1.1D-10, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 0.326636 1 Cs d 2 152 0.252465 1 Cs d 2 - 143 0.240257 1 Cs d -2 146 -0.224710 1 Cs d 1 - 148 0.185700 1 Cs d -2 151 -0.173684 1 Cs d 1 - 144 0.170184 1 Cs d -1 142 0.138708 1 Cs d 2 - 149 0.131540 1 Cs d -1 132 -0.110619 1 Cs d 2 - + 146 0.465399 1 Cs d 1 151 0.359718 1 Cs d 1 + 141 0.197634 1 Cs d 1 131 -0.157613 1 Cs d 1 + 144 -0.115253 1 Cs d -1 143 0.113172 1 Cs d -2 + 136 -0.101323 1 Cs d 1 126 -0.097361 1 Cs d 1 + 149 -0.089082 1 Cs d -1 148 0.087473 1 Cs d -2 + Vector 22 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= 6.7D-14, 8.9D-13, -2.2D-13, r^2= 2.3D-01 + MO Center= -3.2D-10, 1.5D-08, -5.5D-10, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 0.311562 1 Cs d -1 145 0.255440 1 Cs d 0 - 149 0.240814 1 Cs d -1 143 -0.219115 1 Cs d -2 - 150 0.197436 1 Cs d 0 148 -0.169359 1 Cs d -2 - 146 0.144109 1 Cs d 1 139 0.132306 1 Cs d -1 - 147 0.115122 1 Cs d 2 151 0.111385 1 Cs d 1 - + 145 0.460221 1 Cs d 0 150 0.355716 1 Cs d 0 + 140 0.195435 1 Cs d 0 130 -0.155860 1 Cs d 0 + 147 -0.153640 1 Cs d 2 152 -0.118752 1 Cs d 2 + 135 -0.100195 1 Cs d 0 125 -0.096278 1 Cs d 0 + 155 0.081566 1 Cs d 0 143 0.072824 1 Cs d -2 + Vector 23 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= -6.8D-13, 1.9D-13, 1.1D-12, r^2= 2.3D-01 + MO Center= 1.1D-09, 4.2D-12, -4.2D-10, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 0.325549 1 Cs d 1 151 0.251624 1 Cs d 1 - 145 -0.233829 1 Cs d 0 143 0.203093 1 Cs d -2 - 144 0.200877 1 Cs d -1 150 -0.180732 1 Cs d 0 - 148 0.156976 1 Cs d -2 149 0.155263 1 Cs d -1 - 141 0.138246 1 Cs d 1 131 -0.110251 1 Cs d 1 - + 144 0.454533 1 Cs d -1 149 0.351319 1 Cs d -1 + 139 0.193020 1 Cs d -1 129 -0.153933 1 Cs d -1 + 146 0.131449 1 Cs d 1 151 0.101600 1 Cs d 1 + 147 0.099633 1 Cs d 2 134 -0.098957 1 Cs d -1 + 145 0.098408 1 Cs d 0 124 -0.095088 1 Cs d -1 + Vector 24 Occ=1.000000D+00 E=-1.307530D+00 - MO Center= 2.0D-11, -5.5D-11, 1.1D-11, r^2= 9.9D-01 + MO Center= 6.1D-08, -8.2D-08, -3.2D-08, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.778359 1 Cs s 24 -0.670111 1 Cs s @@ -3046,953 +3050,955 @@ task dft 21 0.393627 1 Cs s 22 0.220390 1 Cs s 19 -0.130108 1 Cs s 18 -0.058729 1 Cs s 28 0.027546 1 Cs s - - Vector 25 Occ=1.000000D+00 E=-6.795698D-01 - MO Center= 3.3D-11, -6.5D-11, 3.4D-12, r^2= 1.4D+00 + + Vector 25 Occ=1.000000D+00 E=-6.795700D-01 + MO Center= 5.3D-08, -8.9D-08, -4.1D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 0.609265 1 Cs px 80 0.333059 1 Cs px - 74 -0.263597 1 Cs px 77 -0.263858 1 Cs px - 85 -0.237597 1 Cs pz 86 0.158267 1 Cs px - 84 0.153687 1 Cs py 68 0.141178 1 Cs px - 82 -0.129884 1 Cs pz 76 0.102795 1 Cs pz - - Vector 26 Occ=1.000000D+00 E=-6.795698D-01 - MO Center= 3.5D-11, -8.6D-11, 4.7D-12, r^2= 1.4D+00 + 84 0.505604 1 Cs py 85 0.427282 1 Cs pz + 81 0.276392 1 Cs py 82 0.233577 1 Cs pz + 75 -0.218748 1 Cs py 78 -0.218965 1 Cs py + 76 -0.184862 1 Cs pz 79 -0.185045 1 Cs pz + 87 0.131339 1 Cs py 69 0.117158 1 Cs py + + Vector 26 Occ=1.000000D+00 E=-6.795700D-01 + MO Center= 4.4D-08, -8.9D-08, -4.2D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.651349 1 Cs py 81 0.356065 1 Cs py - 75 -0.281804 1 Cs py 78 -0.282084 1 Cs py - 87 0.169199 1 Cs py 83 -0.164378 1 Cs px - 69 0.150930 1 Cs py 80 -0.089858 1 Cs px - 74 0.071118 1 Cs px 77 0.071188 1 Cs px - - Vector 27 Occ=1.000000D+00 E=-6.795698D-01 - MO Center= 3.0D-11, -6.6D-11, 6.1D-12, r^2= 1.4D+00 + 85 0.518126 1 Cs pz 84 -0.412023 1 Cs py + 82 0.283237 1 Cs pz 76 -0.224165 1 Cs pz + 79 -0.224388 1 Cs pz 81 -0.225235 1 Cs py + 75 0.178260 1 Cs py 78 0.178437 1 Cs py + 88 0.134592 1 Cs pz 70 0.120060 1 Cs pz + + Vector 27 Occ=1.000000D+00 E=-6.795700D-01 + MO Center= 6.2D-08, -7.3D-08, -3.6D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 0.628350 1 Cs pz 82 0.343492 1 Cs pz - 76 -0.271854 1 Cs pz 79 -0.272123 1 Cs pz - 83 0.230330 1 Cs px 88 0.163225 1 Cs pz - 70 0.145601 1 Cs pz 80 0.125911 1 Cs px - 74 -0.099651 1 Cs px 77 -0.099750 1 Cs px - - Vector 28 Occ=0.000000D+00 E= 1.631996D-03 - MO Center= 1.0D-08, -2.1D-08, 2.9D-09, r^2= 1.1D+02 + 83 0.652033 1 Cs px 80 0.356438 1 Cs px + 74 -0.282100 1 Cs px 77 -0.282379 1 Cs px + 86 0.169376 1 Cs px 84 -0.160865 1 Cs py + 68 0.151088 1 Cs px 81 -0.087938 1 Cs py + 75 0.069598 1 Cs py 78 0.069667 1 Cs py + + Vector 28 Occ=0.000000D+00 E= 1.632086D-03 + MO Center= 2.2D-05, -2.4D-05, -1.5D-05, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.256553 1 Cs s 30 -0.512962 1 Cs s - 29 0.344519 1 Cs s 26 -0.107353 1 Cs s - 28 -0.050474 1 Cs s 25 -0.046861 1 Cs s + 31 1.256549 1 Cs s 30 -0.512957 1 Cs s + 29 0.344519 1 Cs s 26 -0.107354 1 Cs s + 28 -0.050473 1 Cs s 25 -0.046861 1 Cs s 24 0.043385 1 Cs s 23 0.043025 1 Cs s - - Vector 29 Occ=0.000000D+00 E= 9.720280D-03 - MO Center= 3.5D-09, -7.3D-09, 7.2D-10, r^2= 1.2D+02 + + Vector 29 Occ=0.000000D+00 E= 9.720233D-03 + MO Center= 8.3D-06, -8.9D-06, -5.7D-06, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.759748 1 Cs s 31 -1.923286 1 Cs s - 29 -0.864901 1 Cs s 28 0.454146 1 Cs s + 30 2.759745 1 Cs s 31 -1.923288 1 Cs s + 29 -0.864898 1 Cs s 28 0.454146 1 Cs s 27 -0.176886 1 Cs s 25 -0.104604 1 Cs s 26 -0.088690 1 Cs s 24 0.083353 1 Cs s 23 0.056958 1 Cs s 21 -0.040052 1 Cs s - - Vector 30 Occ=0.000000D+00 E= 1.365964D-02 - MO Center= -1.7D-08, 1.7D-08, -4.2D-09, r^2= 6.6D+01 + + Vector 30 Occ=0.000000D+00 E= 1.365970D-02 + MO Center= 1.4D-06, -1.8D-06, -3.4D-07, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -0.929377 1 Cs py 95 0.908372 1 Cs px - 93 0.380043 1 Cs py 92 -0.371454 1 Cs px - 97 0.225556 1 Cs pz 90 -0.155728 1 Cs py - 89 0.152209 1 Cs px 94 -0.092235 1 Cs pz - 87 0.062616 1 Cs py 86 -0.061201 1 Cs px - - Vector 31 Occ=0.000000D+00 E= 1.365964D-02 - MO Center= 4.5D-09, 1.6D-09, -3.8D-09, r^2= 6.6D+01 + 97 0.975926 1 Cs pz 96 -0.849139 1 Cs py + 94 -0.399077 1 Cs pz 93 0.347232 1 Cs py + 95 -0.257466 1 Cs px 91 0.163528 1 Cs pz + 90 -0.142284 1 Cs py 92 0.105282 1 Cs px + 88 -0.065752 1 Cs pz 87 0.057210 1 Cs py + + Vector 31 Occ=0.000000D+00 E= 1.365972D-02 + MO Center= -3.0D-05, 1.0D-05, 7.1D-07, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.829837 1 Cs px 97 -0.823042 1 Cs pz - 96 0.611334 1 Cs py 92 -0.339339 1 Cs px - 94 0.336560 1 Cs pz 93 -0.249988 1 Cs py - 89 0.139049 1 Cs px 91 -0.137910 1 Cs pz - 90 0.102436 1 Cs py 86 -0.055910 1 Cs px - - Vector 32 Occ=0.000000D+00 E= 1.365964D-02 - MO Center= 3.1D-09, 2.7D-09, 5.5D-09, r^2= 6.6D+01 + 95 1.240436 1 Cs px 92 -0.507241 1 Cs px + 96 -0.444454 1 Cs py 89 0.207850 1 Cs px + 93 0.181747 1 Cs py 86 -0.083573 1 Cs px + 90 -0.074474 1 Cs py 97 -0.059464 1 Cs pz + 87 0.029945 1 Cs py + + Vector 32 Occ=0.000000D+00 E= 1.365974D-02 + MO Center= 7.8D-06, 1.5D-05, 1.5D-05, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 1.005725 1 Cs pz 96 0.708722 1 Cs py - 95 0.475380 1 Cs px 94 -0.411263 1 Cs pz - 93 -0.289812 1 Cs py 92 -0.194393 1 Cs px - 91 0.168521 1 Cs pz 90 0.118755 1 Cs py - 89 0.079656 1 Cs px 88 -0.067760 1 Cs pz - - Vector 33 Occ=0.000000D+00 E= 3.515610D-02 - MO Center= 5.0D-09, -1.2D-08, 9.1D-10, r^2= 7.4D+01 + 96 0.906190 1 Cs py 97 0.885319 1 Cs pz + 93 -0.370561 1 Cs py 95 0.367133 1 Cs px + 94 -0.362026 1 Cs pz 90 0.151843 1 Cs py + 92 -0.150128 1 Cs px 91 0.148346 1 Cs pz + 89 0.061517 1 Cs px 87 -0.061054 1 Cs py + + Vector 33 Occ=0.000000D+00 E= 3.515596D-02 + MO Center= 1.2D-05, -1.3D-05, -8.0D-06, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -4.113865 1 Cs s 29 4.017727 1 Cs s - 31 1.497193 1 Cs s 28 -1.215703 1 Cs s - 27 0.404537 1 Cs s 26 -0.387099 1 Cs s + 30 -4.113867 1 Cs s 29 4.017725 1 Cs s + 31 1.497194 1 Cs s 28 -1.215701 1 Cs s + 27 0.404536 1 Cs s 26 -0.387099 1 Cs s 23 0.112935 1 Cs s 24 0.068465 1 Cs s 21 -0.050024 1 Cs s 25 -0.048043 1 Cs s - - Vector 34 Occ=0.000000D+00 E= 5.025574D-02 - MO Center= -3.3D-09, -6.1D-09, 2.2D-09, r^2= 4.0D+01 + + Vector 34 Occ=0.000000D+00 E= 5.025582D-02 + MO Center= -8.4D-06, -4.7D-06, -3.1D-06, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 2.060371 1 Cs px 95 -1.166213 1 Cs px - 89 -0.612036 1 Cs px 94 -0.464416 1 Cs pz - 93 -0.395124 1 Cs py 97 0.262869 1 Cs pz - 96 0.223649 1 Cs py 83 -0.170986 1 Cs px - 86 0.170466 1 Cs px 91 0.137956 1 Cs pz - - Vector 35 Occ=0.000000D+00 E= 5.025574D-02 - MO Center= 4.4D-09, 2.9D-09, -4.1D-09, r^2= 4.0D+01 + 92 2.089479 1 Cs px 95 -1.182689 1 Cs px + 89 -0.620682 1 Cs px 93 -0.425860 1 Cs py + 94 -0.263915 1 Cs pz 96 0.241046 1 Cs py + 83 -0.173401 1 Cs px 86 0.172874 1 Cs px + 97 0.149381 1 Cs pz 90 0.126502 1 Cs py + + Vector 35 Occ=0.000000D+00 E= 5.025582D-02 + MO Center= 1.0D-05, 1.9D-06, 3.0D-06, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 1.972481 1 Cs py 96 -1.116465 1 Cs py - 94 -0.830508 1 Cs pz 90 -0.585928 1 Cs py - 97 0.470085 1 Cs pz 91 0.246704 1 Cs pz - 92 0.191069 1 Cs px 84 -0.163692 1 Cs py - 87 0.163195 1 Cs py 95 -0.108149 1 Cs px - - Vector 36 Occ=0.000000D+00 E= 5.025574D-02 - MO Center= 3.7D-09, -6.6D-09, 2.0D-09, r^2= 4.0D+01 + 93 1.621551 1 Cs py 94 1.319232 1 Cs pz + 96 -0.917832 1 Cs py 97 -0.746713 1 Cs pz + 92 0.497119 1 Cs px 90 -0.481683 1 Cs py + 91 -0.391879 1 Cs pz 95 -0.281380 1 Cs px + 89 -0.147670 1 Cs px 84 -0.134569 1 Cs py + + Vector 36 Occ=0.000000D+00 E= 5.025583D-02 + MO Center= 7.2D-06, -6.9D-06, -6.1D-06, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 1.926527 1 Cs pz 97 -1.090455 1 Cs pz - 93 0.755068 1 Cs py 92 0.579049 1 Cs px - 91 -0.572278 1 Cs pz 96 -0.427384 1 Cs py - 95 -0.327754 1 Cs px 90 -0.224294 1 Cs py - 89 -0.172007 1 Cs px 85 -0.159878 1 Cs pz - - Vector 37 Occ=0.000000D+00 E= 7.312443D-02 - MO Center= -1.3D-09, 5.1D-09, 3.5D-10, r^2= 1.9D+01 + 94 1.675382 1 Cs pz 93 -1.343929 1 Cs py + 97 -0.948302 1 Cs pz 96 0.760692 1 Cs py + 91 -0.497674 1 Cs pz 90 0.399216 1 Cs py + 85 -0.139036 1 Cs pz 88 0.138614 1 Cs pz + 84 0.111530 1 Cs py 87 -0.111191 1 Cs py + + Vector 37 Occ=0.000000D+00 E= 7.312432D-02 + MO Center= -6.6D-07, -1.7D-06, 1.6D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 168 0.833686 1 Cs d -2 169 0.456437 1 Cs d -1 - 171 -0.442333 1 Cs d 1 172 0.135797 1 Cs d 2 - 158 0.128765 1 Cs d -2 163 -0.121445 1 Cs d -2 - 170 -0.103809 1 Cs d 0 159 0.070498 1 Cs d -1 - 161 -0.068320 1 Cs d 1 164 -0.066491 1 Cs d -1 - - Vector 38 Occ=0.000000D+00 E= 7.312443D-02 - MO Center= -6.2D-09, 3.7D-09, -1.7D-09, r^2= 1.9D+01 + 171 0.829951 1 Cs d 1 169 -0.502958 1 Cs d -1 + 168 0.288590 1 Cs d -2 170 -0.233873 1 Cs d 0 + 172 -0.220172 1 Cs d 2 161 0.128189 1 Cs d 1 + 166 -0.120901 1 Cs d 1 159 -0.077684 1 Cs d -1 + 164 0.073267 1 Cs d -1 158 0.044574 1 Cs d -2 + + Vector 38 Occ=0.000000D+00 E= 7.312434D-02 + MO Center= -8.0D-06, 7.7D-06, 6.0D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 172 0.772504 1 Cs d 2 170 -0.494981 1 Cs d 0 - 169 0.374114 1 Cs d -1 171 0.306019 1 Cs d 1 - 168 -0.229925 1 Cs d -2 162 0.119316 1 Cs d 2 - 167 -0.112533 1 Cs d 2 160 -0.076451 1 Cs d 0 - 165 0.072105 1 Cs d 0 159 0.057783 1 Cs d -1 - - Vector 39 Occ=0.000000D+00 E= 7.312443D-02 - MO Center= -2.5D-09, 5.5D-09, -3.7D-09, r^2= 1.9D+01 + 170 0.883628 1 Cs d 0 168 0.441783 1 Cs d -2 + 169 0.288480 1 Cs d -1 171 0.259871 1 Cs d 1 + 160 0.136479 1 Cs d 0 165 -0.128720 1 Cs d 0 + 158 0.068235 1 Cs d -2 163 -0.064356 1 Cs d -2 + 159 0.044557 1 Cs d -1 164 -0.042024 1 Cs d -1 + + Vector 39 Occ=0.000000D+00 E= 7.312435D-02 + MO Center= -7.3D-06, 1.3D-05, 6.4D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 171 0.728545 1 Cs d 1 172 -0.548532 1 Cs d 2 - 170 -0.394233 1 Cs d 0 168 0.313158 1 Cs d -2 - 169 0.207583 1 Cs d -1 161 0.112526 1 Cs d 1 - 166 -0.106129 1 Cs d 1 162 -0.084723 1 Cs d 2 - 167 0.079906 1 Cs d 2 160 -0.060891 1 Cs d 0 - - Vector 40 Occ=0.000000D+00 E= 7.312443D-02 - MO Center= -2.0D-09, 7.1D-09, 3.1D-10, r^2= 1.9D+01 + 172 0.652826 1 Cs d 2 169 -0.590656 1 Cs d -1 + 168 0.486641 1 Cs d -2 171 -0.332529 1 Cs d 1 + 162 0.100832 1 Cs d 2 167 -0.095100 1 Cs d 2 + 159 -0.091229 1 Cs d -1 164 0.086043 1 Cs d -1 + 170 0.076099 1 Cs d 0 158 0.075163 1 Cs d -2 + + Vector 40 Occ=0.000000D+00 E= 7.312435D-02 + MO Center= 2.1D-07, 1.8D-06, -2.3D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 171 0.521977 1 Cs d 1 170 0.506955 1 Cs d 0 - 168 0.483730 1 Cs d -2 172 0.454604 1 Cs d 2 - 169 -0.397642 1 Cs d -1 161 0.080621 1 Cs d 1 - 160 0.078301 1 Cs d 0 166 -0.076038 1 Cs d 1 - 158 0.074714 1 Cs d -2 165 -0.073850 1 Cs d 0 - - Vector 41 Occ=0.000000D+00 E= 7.312443D-02 - MO Center= -5.5D-10, 4.2D-09, 2.8D-09, r^2= 1.9D+01 + 169 0.636354 1 Cs d -1 168 0.624575 1 Cs d -2 + 170 -0.532554 1 Cs d 0 172 0.209993 1 Cs d 2 + 159 0.098287 1 Cs d -1 158 0.096468 1 Cs d -2 + 164 -0.092699 1 Cs d -1 163 -0.090983 1 Cs d -2 + 160 -0.082255 1 Cs d 0 165 0.077578 1 Cs d 0 + + Vector 41 Occ=0.000000D+00 E= 7.312437D-02 + MO Center= -1.0D-05, 8.0D-06, 5.7D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 169 0.760747 1 Cs d -1 170 0.678260 1 Cs d 0 - 168 -0.219734 1 Cs d -2 171 0.188943 1 Cs d 1 - 159 0.117500 1 Cs d -1 164 -0.110820 1 Cs d -1 - 160 0.104759 1 Cs d 0 165 -0.098804 1 Cs d 0 - 172 -0.074075 1 Cs d 2 158 -0.033939 1 Cs d -2 - - Vector 42 Occ=0.000000D+00 E= 1.144618D-01 - MO Center= 2.9D-09, -6.0D-09, 4.6D-10, r^2= 3.6D+01 + 172 0.779725 1 Cs d 2 171 0.505790 1 Cs d 1 + 168 -0.472093 1 Cs d -2 169 0.195535 1 Cs d -1 + 162 0.120431 1 Cs d 2 167 -0.113585 1 Cs d 2 + 161 0.078121 1 Cs d 1 166 -0.073680 1 Cs d 1 + 158 -0.072917 1 Cs d -2 163 0.068771 1 Cs d -2 + + Vector 42 Occ=0.000000D+00 E= 1.144616D-01 + MO Center= 6.0D-06, -6.6D-06, -4.1D-06, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -5.521048 1 Cs s 28 5.283725 1 Cs s - 30 3.060300 1 Cs s 27 -1.951434 1 Cs s - 31 -0.886050 1 Cs s 25 -0.442534 1 Cs s - 24 0.295255 1 Cs s 26 0.238053 1 Cs s + 29 -5.521050 1 Cs s 28 5.283725 1 Cs s + 30 3.060302 1 Cs s 27 -1.951433 1 Cs s + 31 -0.886051 1 Cs s 25 -0.442533 1 Cs s + 24 0.295255 1 Cs s 26 0.238052 1 Cs s 21 -0.110010 1 Cs s 23 0.084432 1 Cs s - - Vector 43 Occ=0.000000D+00 E= 1.548136D-01 - MO Center= 1.5D-09, -6.3D-09, -9.6D-11, r^2= 2.3D+01 + + Vector 43 Occ=0.000000D+00 E= 1.548134D-01 + MO Center= 4.3D-07, -5.2D-06, -4.2D-06, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 2.563686 1 Cs px 92 -2.076193 1 Cs px - 91 1.166977 1 Cs pz 94 -0.945073 1 Cs pz - 86 -0.901551 1 Cs px 95 0.718721 1 Cs px - 90 0.446026 1 Cs py 88 -0.410382 1 Cs pz - 93 -0.361213 1 Cs py 97 0.327158 1 Cs pz - - Vector 44 Occ=0.000000D+00 E= 1.548136D-01 - MO Center= 2.2D-09, -1.2D-09, -2.2D-11, r^2= 2.3D+01 + 89 2.745901 1 Cs px 92 -2.223760 1 Cs px + 86 -0.965629 1 Cs px 90 -0.767936 1 Cs py + 95 0.769805 1 Cs px 93 0.621910 1 Cs py + 87 0.270054 1 Cs py 96 -0.215288 1 Cs py + 80 -0.203965 1 Cs px 77 0.120952 1 Cs px + + Vector 44 Occ=0.000000D+00 E= 1.548134D-01 + MO Center= 6.1D-06, -3.3D-06, -9.5D-07, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 90 2.812254 1 Cs py 93 -2.277495 1 Cs py - 87 -0.988963 1 Cs py 96 0.788406 1 Cs py - 89 -0.338250 1 Cs px 91 -0.331772 1 Cs pz - 92 0.273931 1 Cs px 94 0.268685 1 Cs pz - 81 -0.208894 1 Cs py 78 0.123875 1 Cs py - - Vector 45 Occ=0.000000D+00 E= 1.548136D-01 - MO Center= 2.4D-09, -6.0D-09, 1.3D-09, r^2= 2.3D+01 + 90 2.148425 1 Cs py 91 1.763236 1 Cs pz + 93 -1.739896 1 Cs py 94 -1.427952 1 Cs pz + 87 -0.755519 1 Cs py 89 0.639158 1 Cs px + 88 -0.620064 1 Cs pz 96 0.602304 1 Cs py + 92 -0.517620 1 Cs px 97 0.494318 1 Cs pz + + Vector 45 Occ=0.000000D+00 E= 1.548134D-01 + MO Center= 5.7D-06, -6.7D-06, -4.0D-06, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 2.580959 1 Cs pz 94 -2.090181 1 Cs pz - 89 -1.202647 1 Cs px 92 0.973960 1 Cs px - 88 -0.907625 1 Cs pz 97 0.723563 1 Cs pz - 86 0.422926 1 Cs px 95 -0.337158 1 Cs px - 82 -0.191713 1 Cs pz 90 0.159835 1 Cs py - + 91 2.240691 1 Cs pz 94 -1.814617 1 Cs pz + 90 -1.711081 1 Cs py 93 1.385714 1 Cs py + 88 -0.787966 1 Cs pz 97 0.628171 1 Cs pz + 87 0.601722 1 Cs py 96 -0.479696 1 Cs py + 89 -0.429841 1 Cs px 92 0.348106 1 Cs px + Vector 46 Occ=0.000000D+00 E= 1.717573D-01 - MO Center= -2.4D-09, 5.4D-09, -2.6D-09, r^2= 9.9D+00 + MO Center= -3.6D-07, -1.4D-06, 1.2D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.752385 1 Cs d -2 167 0.692547 1 Cs d 2 - 168 -0.578021 1 Cs d -2 172 -0.532051 1 Cs d 2 - 164 0.501255 1 Cs d -1 169 -0.385090 1 Cs d -1 - 166 0.175199 1 Cs d 1 171 -0.134597 1 Cs d 1 - 158 0.115722 1 Cs d -2 153 0.106679 1 Cs d -2 - + 166 0.941161 1 Cs d 1 171 -0.723050 1 Cs d 1 + 164 -0.510744 1 Cs d -1 169 0.392380 1 Cs d -1 + 163 0.287868 1 Cs d -2 165 -0.231346 1 Cs d 0 + 168 -0.221155 1 Cs d -2 167 -0.211998 1 Cs d 2 + 170 0.177732 1 Cs d 0 172 0.162868 1 Cs d 2 + Vector 47 Occ=0.000000D+00 E= 1.717573D-01 - MO Center= -3.4D-09, 3.2D-09, -8.5D-10, r^2= 9.9D+00 + MO Center= -5.5D-06, 5.1D-06, 3.8D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 0.925670 1 Cs d 0 170 -0.711148 1 Cs d 0 - 166 -0.441752 1 Cs d 1 164 -0.372572 1 Cs d -1 - 163 0.370334 1 Cs d -2 171 0.339377 1 Cs d 1 - 169 0.286229 1 Cs d -1 168 -0.284510 1 Cs d -2 - 160 0.142374 1 Cs d 0 155 0.131248 1 Cs d 0 - + 167 0.873261 1 Cs d 2 172 -0.670884 1 Cs d 2 + 164 -0.480278 1 Cs d -1 163 0.383521 1 Cs d -2 + 169 0.368975 1 Cs d -1 165 -0.342353 1 Cs d 0 + 168 -0.294641 1 Cs d -2 166 -0.265390 1 Cs d 1 + 170 0.263013 1 Cs d 0 171 0.203887 1 Cs d 1 + Vector 48 Occ=0.000000D+00 E= 1.717573D-01 - MO Center= 1.4D-09, 4.2D-09, -6.8D-10, r^2= 9.9D+00 + MO Center= -6.0D-06, 6.6D-06, 3.0D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.692930 1 Cs d -2 164 -0.694882 1 Cs d -1 - 168 -0.532345 1 Cs d -2 169 0.533845 1 Cs d -1 - 165 -0.424758 1 Cs d 0 167 -0.330321 1 Cs d 2 - 170 0.326321 1 Cs d 0 166 0.274647 1 Cs d 1 - 172 0.253770 1 Cs d 2 171 -0.210998 1 Cs d 1 - + 165 0.931835 1 Cs d 0 170 -0.715885 1 Cs d 0 + 163 0.672808 1 Cs d -2 168 -0.516887 1 Cs d -2 + 160 0.143323 1 Cs d 0 155 0.132122 1 Cs d 0 + 158 0.103483 1 Cs d -2 153 0.095396 1 Cs d -2 + 167 0.075284 1 Cs d 2 150 -0.064437 1 Cs d 0 + Vector 49 Occ=0.000000D+00 E= 1.717573D-01 - MO Center= -2.3D-09, -2.0D-10, 2.9D-10, r^2= 9.9D+00 + MO Center= -6.3D-06, 5.5D-06, 4.5D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 0.993508 1 Cs d 1 171 -0.763265 1 Cs d 1 - 165 0.538058 1 Cs d 0 170 -0.413364 1 Cs d 0 - 167 -0.197191 1 Cs d 2 161 0.152808 1 Cs d 1 - 172 0.151493 1 Cs d 2 156 0.140867 1 Cs d 1 - 163 -0.085301 1 Cs d -2 160 0.082757 1 Cs d 0 - + 167 0.714794 1 Cs d 2 166 0.605273 1 Cs d 1 + 172 -0.549143 1 Cs d 2 164 0.502601 1 Cs d -1 + 171 -0.465003 1 Cs d 1 163 -0.393214 1 Cs d -2 + 169 -0.386124 1 Cs d -1 168 0.302088 1 Cs d -2 + 165 0.208482 1 Cs d 0 170 -0.160167 1 Cs d 0 + Vector 50 Occ=0.000000D+00 E= 1.717573D-01 - MO Center= -1.2D-09, 4.5D-09, 2.4D-09, r^2= 9.9D+00 + MO Center= 1.2D-06, 3.0D-06, -8.4D-07, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 0.836869 1 Cs d 2 164 -0.670670 1 Cs d -1 - 172 -0.642926 1 Cs d 2 169 0.515244 1 Cs d -1 - 163 -0.370563 1 Cs d -2 168 0.284686 1 Cs d -2 - 166 0.199117 1 Cs d 1 171 -0.152972 1 Cs d 1 - 162 0.128716 1 Cs d 2 157 0.118657 1 Cs d 2 - - Vector 51 Occ=0.000000D+00 E= 3.071341D-01 - MO Center= -2.8D-10, 5.3D-10, 2.3D-11, r^2= 7.9D+00 + 164 0.764037 1 Cs d -1 163 0.700523 1 Cs d -2 + 169 -0.586974 1 Cs d -1 168 -0.538179 1 Cs d -2 + 165 -0.495447 1 Cs d 0 170 0.380628 1 Cs d 0 + 159 0.117514 1 Cs d -1 154 0.108331 1 Cs d -1 + 158 0.107745 1 Cs d -2 153 0.099325 1 Cs d -2 + + Vector 51 Occ=0.000000D+00 E= 3.071339D-01 + MO Center= -3.1D-07, -2.9D-08, 4.8D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 200 0.799936 1 Cs f 3 194 0.499188 1 Cs f -3 - 195 0.474571 1 Cs f -2 197 0.157598 1 Cs f 0 - 196 0.154452 1 Cs f -1 199 -0.149104 1 Cs f 2 - 198 0.141924 1 Cs f 1 193 -0.140945 1 Cs f 3 - 187 -0.087955 1 Cs f -3 188 -0.083617 1 Cs f -2 - - Vector 52 Occ=0.000000D+00 E= 3.071341D-01 - MO Center= -1.9D-10, 5.4D-10, -4.8D-11, r^2= 7.9D+00 + 197 0.749373 1 Cs f 0 199 -0.564181 1 Cs f 2 + 195 -0.503564 1 Cs f -2 200 -0.209111 1 Cs f 3 + 196 0.149812 1 Cs f -1 190 -0.132036 1 Cs f 0 + 192 0.099406 1 Cs f 2 188 0.088726 1 Cs f -2 + 194 0.074812 1 Cs f -3 183 0.067066 1 Cs f 0 + + Vector 52 Occ=0.000000D+00 E= 3.071339D-01 + MO Center= -1.9D-07, 3.0D-07, 3.6D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 199 0.774536 1 Cs f 2 195 0.577582 1 Cs f -2 - 197 0.386280 1 Cs f 0 194 -0.246170 1 Cs f -3 - 198 -0.172594 1 Cs f 1 196 -0.170241 1 Cs f -1 - 192 -0.136470 1 Cs f 2 188 -0.101767 1 Cs f -2 - 185 0.069318 1 Cs f 2 190 -0.068061 1 Cs f 0 - - Vector 53 Occ=0.000000D+00 E= 3.071341D-01 - MO Center= -5.8D-11, 2.2D-10, 1.1D-10, r^2= 7.9D+00 + 194 0.664633 1 Cs f -3 198 0.665284 1 Cs f 1 + 199 0.310032 1 Cs f 2 200 0.293923 1 Cs f 3 + 197 0.282738 1 Cs f 0 196 -0.239021 1 Cs f -1 + 187 -0.117105 1 Cs f -3 191 -0.117220 1 Cs f 1 + 180 0.059482 1 Cs f -3 184 0.059540 1 Cs f 1 + + Vector 53 Occ=0.000000D+00 E= 3.071339D-01 + MO Center= -5.4D-07, 6.2D-07, 3.3D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 196 0.762558 1 Cs f -1 197 0.663639 1 Cs f 0 - 199 -0.284802 1 Cs f 2 200 -0.277973 1 Cs f 3 - 189 -0.134359 1 Cs f -1 190 -0.116930 1 Cs f 0 - 194 -0.115064 1 Cs f -3 198 -0.091494 1 Cs f 1 - 182 0.068246 1 Cs f -1 183 0.059393 1 Cs f 0 - - Vector 54 Occ=0.000000D+00 E= 3.071341D-01 - MO Center= -1.5D-10, 1.3D-10, -6.2D-11, r^2= 7.9D+00 + 195 0.749512 1 Cs f -2 196 0.497830 1 Cs f -1 + 197 0.479001 1 Cs f 0 194 -0.294216 1 Cs f -3 + 198 0.252880 1 Cs f 1 188 -0.132061 1 Cs f -2 + 200 0.125493 1 Cs f 3 189 -0.087715 1 Cs f -1 + 190 -0.084398 1 Cs f 0 181 0.067078 1 Cs f -2 + + Vector 54 Occ=0.000000D+00 E= 3.071339D-01 + MO Center= -2.6D-07, 4.0D-07, 2.5D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 198 0.872370 1 Cs f 1 197 0.373737 1 Cs f 0 - 196 -0.360028 1 Cs f -1 194 -0.354956 1 Cs f -3 - 199 -0.217025 1 Cs f 2 191 -0.153708 1 Cs f 1 - 184 0.078073 1 Cs f 1 190 -0.065851 1 Cs f 0 - 189 0.063435 1 Cs f -1 187 0.062542 1 Cs f -3 - - Vector 55 Occ=0.000000D+00 E= 3.071341D-01 - MO Center= -2.5D-10, 4.1D-10, -2.2D-11, r^2= 7.9D+00 + 196 0.811047 1 Cs f -1 200 0.356320 1 Cs f 3 + 199 0.352697 1 Cs f 2 195 -0.348516 1 Cs f -2 + 198 -0.303130 1 Cs f 1 194 0.280518 1 Cs f -3 + 189 -0.142903 1 Cs f -1 182 0.072585 1 Cs f -1 + 197 -0.064598 1 Cs f 0 193 -0.062782 1 Cs f 3 + + Vector 55 Occ=0.000000D+00 E= 3.071339D-01 + MO Center= -5.4D-07, 4.6D-07, 2.0D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 199 0.646944 1 Cs f 2 195 -0.542625 1 Cs f -2 - 196 0.485445 1 Cs f -1 198 0.407834 1 Cs f 1 - 200 0.295429 1 Cs f 3 192 -0.113988 1 Cs f 2 - 188 0.095608 1 Cs f -2 189 -0.085533 1 Cs f -1 - 191 -0.071858 1 Cs f 1 185 0.057899 1 Cs f 2 - - Vector 56 Occ=0.000000D+00 E= 3.071341D-01 - MO Center= -2.4D-11, 2.0D-10, -2.8D-10, r^2= 7.9D+00 + 194 0.582953 1 Cs f -3 198 -0.528105 1 Cs f 1 + 199 -0.491120 1 Cs f 2 195 0.453894 1 Cs f -2 + 200 0.345035 1 Cs f 3 196 -0.142554 1 Cs f -1 + 187 -0.102714 1 Cs f -3 191 0.093050 1 Cs f 1 + 192 0.086533 1 Cs f 2 188 -0.079974 1 Cs f -2 + + Vector 56 Occ=0.000000D+00 E= 3.071339D-01 + MO Center= -1.8D-07, 3.9D-07, 9.6D-08, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 197 -0.615458 1 Cs f 0 195 0.580880 1 Cs f -2 - 196 0.416801 1 Cs f -1 198 0.415785 1 Cs f 1 - 200 -0.376097 1 Cs f 3 190 0.108441 1 Cs f 0 - 188 -0.102348 1 Cs f -2 189 -0.073438 1 Cs f -1 - 191 -0.073259 1 Cs f 1 193 0.066267 1 Cs f 3 - - Vector 57 Occ=0.000000D+00 E= 3.071341D-01 - MO Center= -2.0D-10, 4.2D-10, 8.8D-11, r^2= 7.9D+00 + 199 0.591106 1 Cs f 2 197 0.573058 1 Cs f 0 + 198 -0.552415 1 Cs f 1 196 -0.416520 1 Cs f -1 + 194 -0.175777 1 Cs f -3 200 0.134237 1 Cs f 3 + 192 -0.104150 1 Cs f 2 190 -0.100970 1 Cs f 0 + 191 0.097333 1 Cs f 1 189 0.073389 1 Cs f -1 + + Vector 57 Occ=0.000000D+00 E= 3.071339D-01 + MO Center= -2.9D-07, 5.5D-07, -1.6D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 194 0.869551 1 Cs f -3 200 -0.506144 1 Cs f 3 - 197 0.263599 1 Cs f 0 198 0.216412 1 Cs f 1 - 199 0.188218 1 Cs f 2 196 -0.178995 1 Cs f -1 - 187 -0.153211 1 Cs f -3 195 -0.096368 1 Cs f -2 - 193 0.089180 1 Cs f 3 180 0.077821 1 Cs f -3 - - Vector 58 Occ=0.000000D+00 E= 3.879159D-01 - MO Center= 6.1D-10, -1.3D-09, 1.3D-10, r^2= 1.4D+01 + 200 0.891893 1 Cs f 3 194 -0.471225 1 Cs f -3 + 199 -0.275470 1 Cs f 2 195 -0.247169 1 Cs f -2 + 196 -0.162337 1 Cs f -1 193 -0.157147 1 Cs f 3 + 198 0.150695 1 Cs f 1 187 0.083028 1 Cs f -3 + 186 0.079820 1 Cs f 3 192 0.048537 1 Cs f 2 + + Vector 58 Occ=0.000000D+00 E= 3.879158D-01 + MO Center= 1.4D-06, -1.6D-06, -9.0D-07, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 6.707865 1 Cs s 28 -6.080046 1 Cs s - 26 -3.739902 1 Cs s 29 3.698371 1 Cs s - 30 -1.706981 1 Cs s 25 0.615015 1 Cs s + 27 6.707865 1 Cs s 28 -6.080047 1 Cs s + 26 -3.739901 1 Cs s 29 3.698372 1 Cs s + 30 -1.706982 1 Cs s 25 0.615015 1 Cs s 23 0.568458 1 Cs s 31 0.479476 1 Cs s 22 -0.248267 1 Cs s 24 -0.137175 1 Cs s - - Vector 59 Occ=0.000000D+00 E= 4.571885D-01 - MO Center= -1.1D-10, 1.2D-10, -1.2D-11, r^2= 6.9D+00 + + Vector 59 Occ=0.000000D+00 E= 4.571884D-01 + MO Center= -2.3D-07, 1.6D-08, 1.5D-07, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 1.086997 1 Cs d 0 160 -0.926595 1 Cs d 0 - 167 -0.756262 1 Cs d 2 166 0.697729 1 Cs d 1 - 162 0.644665 1 Cs d 2 161 -0.594769 1 Cs d 1 - 170 -0.461642 1 Cs d 0 163 -0.362984 1 Cs d -2 - 172 0.321180 1 Cs d 2 158 0.309420 1 Cs d -2 - - Vector 60 Occ=0.000000D+00 E= 4.571885D-01 - MO Center= -1.1D-10, 3.5D-10, -6.7D-11, r^2= 6.9D+00 + 166 1.311923 1 Cs d 1 161 -1.118330 1 Cs d 1 + 164 -0.599961 1 Cs d -1 171 -0.557167 1 Cs d 1 + 159 0.511428 1 Cs d -1 163 0.408300 1 Cs d -2 + 158 -0.348049 1 Cs d -2 167 -0.265573 1 Cs d 2 + 169 0.254800 1 Cs d -1 165 -0.233245 1 Cs d 0 + + Vector 60 Occ=0.000000D+00 E= 4.571884D-01 + MO Center= -1.3D-07, 2.6D-07, 1.4D-07, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 0.959355 1 Cs d -1 167 0.926014 1 Cs d 2 - 159 -0.817788 1 Cs d -1 162 -0.789367 1 Cs d 2 - 165 0.663481 1 Cs d 0 160 -0.565575 1 Cs d 0 - 169 -0.407433 1 Cs d -1 172 -0.393273 1 Cs d 2 - 163 0.346671 1 Cs d -2 158 -0.295515 1 Cs d -2 - - Vector 61 Occ=0.000000D+00 E= 4.571885D-01 - MO Center= -1.0D-10, 2.6D-10, -1.1D-10, r^2= 6.9D+00 + 164 1.211925 1 Cs d -1 159 -1.033088 1 Cs d -1 + 163 0.803031 1 Cs d -2 158 -0.684532 1 Cs d -2 + 169 -0.514697 1 Cs d -1 167 -0.365609 1 Cs d 2 + 168 -0.341043 1 Cs d -2 162 0.311658 1 Cs d 2 + 166 0.270871 1 Cs d 1 161 -0.230900 1 Cs d 1 + + Vector 61 Occ=0.000000D+00 E= 4.571884D-01 + MO Center= -2.2D-07, -5.3D-08, 6.6D-08, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 0.863773 1 Cs d 1 163 0.782555 1 Cs d -2 - 161 -0.736311 1 Cs d 1 158 -0.667078 1 Cs d -2 - 165 -0.659460 1 Cs d 0 160 0.562147 1 Cs d 0 - 167 -0.544598 1 Cs d 2 164 0.531759 1 Cs d -1 - 162 0.464235 1 Cs d 2 159 -0.453291 1 Cs d -1 - - Vector 62 Occ=0.000000D+00 E= 4.571885D-01 - MO Center= -4.2D-11, 2.5D-10, 3.5D-11, r^2= 6.9D+00 + 165 1.011896 1 Cs d 0 160 -0.862576 1 Cs d 0 + 163 -0.809844 1 Cs d -2 167 -0.776864 1 Cs d 2 + 158 0.690340 1 Cs d -2 162 0.662226 1 Cs d 2 + 170 -0.429747 1 Cs d 0 168 0.343936 1 Cs d -2 + 172 0.329930 1 Cs d 2 166 0.295561 1 Cs d 1 + + Vector 62 Occ=0.000000D+00 E= 4.571884D-01 + MO Center= 9.3D-07, 2.5D-07, -5.1D-07, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 1.058365 1 Cs d -1 159 -0.902188 1 Cs d -1 - 166 -0.741073 1 Cs d 1 167 -0.675271 1 Cs d 2 - 161 0.631717 1 Cs d 1 162 0.575625 1 Cs d 2 - 163 -0.480260 1 Cs d -2 169 -0.449482 1 Cs d -1 - 158 0.409391 1 Cs d -2 171 0.314729 1 Cs d 1 - - Vector 63 Occ=0.000000D+00 E= 4.571885D-01 - MO Center= -2.1D-10, 2.6D-10, 4.3D-11, r^2= 6.9D+00 + 163 0.922114 1 Cs d -2 158 -0.786042 1 Cs d -2 + 164 -0.733372 1 Cs d -1 166 -0.633399 1 Cs d 1 + 159 0.625153 1 Cs d -1 165 0.546048 1 Cs d 0 + 161 0.539931 1 Cs d 1 167 -0.534085 1 Cs d 2 + 160 -0.465470 1 Cs d 0 162 0.455273 1 Cs d 2 + + Vector 63 Occ=0.000000D+00 E= 4.571884D-01 + MO Center= -1.4D-07, 4.1D-07, 1.6D-07, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 1.130379 1 Cs d -2 158 -0.963575 1 Cs d -2 - 166 -0.745743 1 Cs d 1 161 0.635698 1 Cs d 1 - 165 0.547092 1 Cs d 0 168 -0.480066 1 Cs d -2 - 160 -0.466360 1 Cs d 0 167 -0.436722 1 Cs d 2 - 162 0.372277 1 Cs d 2 171 0.316713 1 Cs d 1 - - Vector 64 Occ=0.000000D+00 E= 5.075917D-01 - MO Center= -1.1D-10, 2.4D-10, 1.4D-10, r^2= 9.7D+00 + 167 1.131271 1 Cs d 2 165 0.971678 1 Cs d 0 + 162 -0.964336 1 Cs d 2 160 -0.828292 1 Cs d 0 + 172 -0.480444 1 Cs d 2 170 -0.412666 1 Cs d 0 + 166 0.299457 1 Cs d 1 161 -0.255267 1 Cs d 1 + 163 0.234583 1 Cs d -2 158 -0.199967 1 Cs d -2 + + Vector 64 Occ=0.000000D+00 E= 5.075914D-01 + MO Center= -2.7D-06, 1.1D-06, 5.5D-07, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 3.448966 1 Cs pz 91 -2.696002 1 Cs pz - 85 -1.944458 1 Cs pz 94 1.351615 1 Cs pz - 87 0.648109 1 Cs py 90 -0.506616 1 Cs py - 97 -0.415294 1 Cs pz 84 -0.365391 1 Cs py - 76 0.287643 1 Cs pz 93 0.253987 1 Cs py - - Vector 65 Occ=0.000000D+00 E= 5.075917D-01 - MO Center= -1.1D-09, 1.5D-09, -3.3D-10, r^2= 9.7D+00 + 86 3.418610 1 Cs px 89 -2.672274 1 Cs px + 83 -1.927344 1 Cs px 92 1.339719 1 Cs px + 87 -0.819414 1 Cs py 90 0.640523 1 Cs py + 84 0.461969 1 Cs py 95 -0.411639 1 Cs px + 93 -0.321120 1 Cs py 74 0.285111 1 Cs px + + Vector 65 Occ=0.000000D+00 E= 5.075914D-01 + MO Center= 1.5D-07, 1.5D-06, 1.2D-06, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 2.697831 1 Cs py 86 -2.158722 1 Cs px - 90 -2.108852 1 Cs py 89 1.687439 1 Cs px - 84 -1.520983 1 Cs py 83 1.217044 1 Cs px - 93 1.057253 1 Cs py 92 -0.845981 1 Cs px - 88 -0.662280 1 Cs pz 91 0.517693 1 Cs pz - - Vector 66 Occ=0.000000D+00 E= 5.075917D-01 - MO Center= 2.3D-10, 4.7D-10, -4.4D-11, r^2= 9.7D+00 + 87 2.662585 1 Cs py 88 2.182077 1 Cs pz + 90 -2.081301 1 Cs py 91 -1.705696 1 Cs pz + 84 -1.501112 1 Cs py 85 -1.230212 1 Cs pz + 93 1.043440 1 Cs py 94 0.855134 1 Cs pz + 86 0.725375 1 Cs px 89 -0.567014 1 Cs px + + Vector 66 Occ=0.000000D+00 E= 5.075914D-01 + MO Center= -1.4D-07, 2.7D-07, 7.2D-08, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 2.766826 1 Cs px 87 2.163019 1 Cs py - 89 -2.162784 1 Cs px 90 -1.690797 1 Cs py - 83 -1.559882 1 Cs px 84 -1.219467 1 Cs py - 92 1.084291 1 Cs px 93 0.847665 1 Cs py - 95 -0.333157 1 Cs px 96 -0.260452 1 Cs py - - Vector 67 Occ=0.000000D+00 E= 7.503171D-01 - MO Center= 9.4D-12, 2.2D-11, -1.3D-11, r^2= 3.5D+00 + 88 2.756243 1 Cs pz 87 -2.148532 1 Cs py + 91 -2.154511 1 Cs pz 90 1.679474 1 Cs py + 85 -1.553915 1 Cs pz 84 1.211300 1 Cs py + 94 1.080144 1 Cs pz 93 -0.841988 1 Cs py + 86 -0.404874 1 Cs px 97 -0.331882 1 Cs pz + + Vector 67 Occ=0.000000D+00 E= 7.503169D-01 + MO Center= -1.1D-07, 8.9D-08, 3.2D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 0.844102 1 Cs f -1 188 -0.722621 1 Cs f -2 - 196 -0.488618 1 Cs f -1 195 0.418297 1 Cs f -2 - 191 -0.301434 1 Cs f 1 192 0.258092 1 Cs f 2 - 190 -0.208913 1 Cs f 0 198 0.174488 1 Cs f 1 - 199 -0.149399 1 Cs f 2 175 0.137850 1 Cs f -1 - - Vector 68 Occ=0.000000D+00 E= 7.503171D-01 - MO Center= -3.2D-11, 4.7D-11, 8.2D-12, r^2= 3.5D+00 + 190 0.764190 1 Cs f 0 188 0.752592 1 Cs f -2 + 197 -0.442360 1 Cs f 0 195 -0.435646 1 Cs f -2 + 193 0.352915 1 Cs f 3 192 -0.300664 1 Cs f 2 + 187 0.272045 1 Cs f -3 200 -0.204289 1 Cs f 3 + 199 0.174042 1 Cs f 2 194 -0.157476 1 Cs f -3 + + Vector 68 Occ=0.000000D+00 E= 7.503169D-01 + MO Center= -9.2D-08, 5.5D-08, 1.8D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 187 1.076549 1 Cs f -3 194 -0.623172 1 Cs f -3 - 190 -0.435404 1 Cs f 0 193 0.252563 1 Cs f 3 - 197 0.252038 1 Cs f 0 188 -0.185059 1 Cs f -2 - 173 0.175810 1 Cs f -3 200 -0.146199 1 Cs f 3 - 189 -0.119156 1 Cs f -1 195 0.107123 1 Cs f -2 - - Vector 69 Occ=0.000000D+00 E= 7.503171D-01 - MO Center= -3.1D-11, -4.2D-12, -1.5D-11, r^2= 3.5D+00 + 191 0.784284 1 Cs f 1 187 0.704625 1 Cs f -3 + 198 -0.453991 1 Cs f 1 194 -0.407880 1 Cs f -3 + 188 -0.353394 1 Cs f -2 192 0.333942 1 Cs f 2 + 193 -0.244237 1 Cs f 3 190 0.221257 1 Cs f 0 + 195 0.204566 1 Cs f -2 199 -0.193306 1 Cs f 2 + + Vector 69 Occ=0.000000D+00 E= 7.503169D-01 + MO Center= 2.5D-08, 1.2D-07, 1.4D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 193 0.850579 1 Cs f 3 191 -0.749374 1 Cs f 1 - 200 -0.492367 1 Cs f 3 198 0.433783 1 Cs f 1 - 189 -0.253149 1 Cs f -1 190 0.217546 1 Cs f 0 - 187 -0.154873 1 Cs f -3 192 0.153146 1 Cs f 2 - 196 0.146538 1 Cs f -1 179 0.138907 1 Cs f 3 - - Vector 70 Occ=0.000000D+00 E= 7.503171D-01 - MO Center= 7.2D-12, -2.5D-11, -7.1D-12, r^2= 3.5D+00 + 192 0.810167 1 Cs f 2 190 0.604452 1 Cs f 0 + 189 -0.510448 1 Cs f -1 199 -0.468974 1 Cs f 2 + 197 -0.349894 1 Cs f 0 191 -0.305013 1 Cs f 1 + 196 0.295478 1 Cs f -1 187 -0.242059 1 Cs f -3 + 198 0.176560 1 Cs f 1 193 -0.168123 1 Cs f 3 + + Vector 70 Occ=0.000000D+00 E= 7.503169D-01 + MO Center= 5.2D-08, 2.0D-08, -3.2D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 188 0.645812 1 Cs f -2 190 -0.587798 1 Cs f 0 - 191 -0.545078 1 Cs f 1 192 0.534495 1 Cs f 2 - 195 -0.373835 1 Cs f -2 197 0.340253 1 Cs f 0 - 193 -0.336980 1 Cs f 3 198 0.315524 1 Cs f 1 - 199 -0.309398 1 Cs f 2 200 0.195065 1 Cs f 3 - - Vector 71 Occ=0.000000D+00 E= 7.503171D-01 - MO Center= 1.1D-11, 4.7D-11, 1.7D-11, r^2= 3.5D+00 + 189 0.912931 1 Cs f -1 192 0.604071 1 Cs f 2 + 196 -0.528460 1 Cs f -1 188 0.375714 1 Cs f -2 + 199 -0.349673 1 Cs f 2 191 -0.242747 1 Cs f 1 + 195 -0.217486 1 Cs f -2 190 -0.174447 1 Cs f 0 + 193 -0.168068 1 Cs f 3 175 0.149090 1 Cs f -1 + + Vector 71 Occ=0.000000D+00 E= 7.503169D-01 + MO Center= 3.6D-07, -9.3D-08, 2.5D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.783748 1 Cs f 2 189 -0.530795 1 Cs f -1 - 199 -0.453681 1 Cs f 2 190 0.443942 1 Cs f 0 - 188 -0.422311 1 Cs f -2 193 -0.417241 1 Cs f 3 - 196 0.307256 1 Cs f -1 197 -0.256980 1 Cs f 0 - 195 0.244459 1 Cs f -2 200 0.241525 1 Cs f 3 - - Vector 72 Occ=0.000000D+00 E= 7.503171D-01 - MO Center= -2.9D-11, 6.8D-11, 4.6D-12, r^2= 3.5D+00 + 188 0.744931 1 Cs f -2 193 -0.629771 1 Cs f 3 + 189 -0.496767 1 Cs f -1 190 -0.455853 1 Cs f 0 + 195 -0.431212 1 Cs f -2 200 0.364550 1 Cs f 3 + 196 0.287559 1 Cs f -1 197 0.263876 1 Cs f 0 + 187 0.192895 1 Cs f -3 191 0.136954 1 Cs f 1 + + Vector 72 Occ=0.000000D+00 E= 7.503169D-01 + MO Center= -1.4D-07, 7.2D-08, 1.1D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.613308 1 Cs f 2 189 0.550599 1 Cs f -1 - 188 0.464066 1 Cs f -2 193 0.459650 1 Cs f 3 - 191 0.450545 1 Cs f 1 190 0.360864 1 Cs f 0 - 199 -0.355020 1 Cs f 2 196 -0.318720 1 Cs f -1 - 195 -0.268629 1 Cs f -2 200 -0.266073 1 Cs f 3 - - Vector 73 Occ=0.000000D+00 E= 7.503171D-01 - MO Center= -2.6D-11, 1.4D-11, -4.2D-12, r^2= 3.5D+00 + 187 0.854976 1 Cs f -3 191 -0.808257 1 Cs f 1 + 194 -0.494912 1 Cs f -3 198 0.467868 1 Cs f 1 + 188 -0.202541 1 Cs f -2 173 0.139625 1 Cs f -3 + 192 -0.137804 1 Cs f 2 177 -0.131996 1 Cs f 1 + 189 -0.118999 1 Cs f -1 195 0.117243 1 Cs f -2 + + Vector 73 Occ=0.000000D+00 E= 7.503169D-01 + MO Center= -9.5D-08, 2.4D-07, 1.8D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 190 0.713358 1 Cs f 0 191 -0.554301 1 Cs f 1 - 187 0.480708 1 Cs f -3 197 -0.412935 1 Cs f 0 - 193 -0.396205 1 Cs f 3 198 0.320863 1 Cs f 1 - 192 -0.308136 1 Cs f 2 189 0.293963 1 Cs f -1 - 188 0.276929 1 Cs f -2 194 -0.278263 1 Cs f -3 - + 193 0.906153 1 Cs f 3 200 -0.524537 1 Cs f 3 + 190 -0.475082 1 Cs f 0 192 0.468936 1 Cs f 2 + 189 -0.300275 1 Cs f -1 197 0.275006 1 Cs f 0 + 199 -0.271449 1 Cs f 2 187 0.244582 1 Cs f -3 + 188 0.183829 1 Cs f -2 196 0.173817 1 Cs f -1 + Vector 74 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -4.7D-11, 5.4D-11, -2.1D-11, r^2= 2.9D+00 + MO Center= -4.0D-08, 3.3D-08, 6.8D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 214 0.673954 1 Cs g 0 210 0.538308 1 Cs g -4 - 215 -0.328691 1 Cs g 1 211 0.322042 1 Cs g -3 - 216 -0.154661 1 Cs g 2 213 -0.091208 1 Cs g -1 - 217 0.080440 1 Cs g 3 - + 212 0.597104 1 Cs g -2 215 -0.540281 1 Cs g 1 + 217 0.388712 1 Cs g 3 214 -0.289546 1 Cs g 0 + 216 0.225683 1 Cs g 2 210 -0.178557 1 Cs g -4 + 211 0.110787 1 Cs g -3 213 -0.092713 1 Cs g -1 + 218 -0.089543 1 Cs g 4 + Vector 75 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -1.6D-11, 8.8D-11, 1.7D-11, r^2= 2.9D+00 + MO Center= -6.3D-08, 7.5D-08, 3.6D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 213 0.759829 1 Cs g -1 216 -0.460935 1 Cs g 2 - 212 -0.397136 1 Cs g -2 210 0.143922 1 Cs g -4 - 214 -0.120928 1 Cs g 0 218 -0.086894 1 Cs g 4 - 215 0.055947 1 Cs g 1 211 0.039173 1 Cs g -3 - + 215 0.628357 1 Cs g 1 210 -0.421778 1 Cs g -4 + 213 0.408050 1 Cs g -1 214 -0.296243 1 Cs g 0 + 212 0.233410 1 Cs g -2 217 0.220099 1 Cs g 3 + 218 -0.205964 1 Cs g 4 211 -0.142080 1 Cs g -3 + 216 -0.050486 1 Cs g 2 + Vector 76 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -3.7D-11, 7.9D-11, 1.1D-11, r^2= 2.9D+00 + MO Center= -3.8D-08, 1.0D-07, 4.2D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 215 0.565294 1 Cs g 1 218 0.499798 1 Cs g 4 - 212 -0.429492 1 Cs g -2 216 0.356118 1 Cs g 2 - 210 0.218111 1 Cs g -4 214 0.188051 1 Cs g 0 - 217 0.171800 1 Cs g 3 211 -0.044531 1 Cs g -3 - + 214 0.762575 1 Cs g 0 213 0.355746 1 Cs g -1 + 210 -0.279984 1 Cs g -4 212 0.281338 1 Cs g -2 + 216 0.239373 1 Cs g 2 211 0.220530 1 Cs g -3 + 217 -0.119049 1 Cs g 3 218 0.094093 1 Cs g 4 + Vector 77 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -5.4D-11, 5.2D-11, -2.3D-11, r^2= 2.9D+00 + MO Center= -5.5D-08, 3.3D-08, 4.2D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 215 0.566518 1 Cs g 1 212 0.431596 1 Cs g -2 - 211 0.389723 1 Cs g -3 214 0.376524 1 Cs g 0 - 210 -0.317011 1 Cs g -4 213 0.212690 1 Cs g -1 - 217 -0.162440 1 Cs g 3 218 -0.114373 1 Cs g 4 - 216 -0.094878 1 Cs g 2 - + 213 0.554358 1 Cs g -1 211 -0.499915 1 Cs g -3 + 218 -0.393929 1 Cs g 4 215 -0.372891 1 Cs g 1 + 210 0.289643 1 Cs g -4 216 -0.181578 1 Cs g 2 + 214 0.123218 1 Cs g 0 217 0.088915 1 Cs g 3 + 212 -0.060539 1 Cs g -2 + Vector 78 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -4.9D-11, 9.6D-11, -1.2D-11, r^2= 2.9D+00 + MO Center= -9.4D-08, 9.0D-08, 5.6D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 212 0.536284 1 Cs g -2 210 0.504163 1 Cs g -4 - 217 0.386902 1 Cs g 3 211 -0.316990 1 Cs g -3 - 213 0.266921 1 Cs g -1 218 -0.213904 1 Cs g 4 - 216 0.200729 1 Cs g 2 215 0.174854 1 Cs g 1 - 214 -0.123486 1 Cs g 0 - + 218 -0.612826 1 Cs g 4 216 0.588882 1 Cs g 2 + 211 0.327576 1 Cs g -3 210 0.320668 1 Cs g -4 + 215 0.182784 1 Cs g 1 212 -0.158580 1 Cs g -2 + 217 0.060873 1 Cs g 3 + Vector 79 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -2.7D-11, 7.6D-11, -2.4D-11, r^2= 2.9D+00 + MO Center= -4.5D-08, 5.9D-08, 6.4D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 211 0.616425 1 Cs g -3 214 -0.387073 1 Cs g 0 - 218 0.375271 1 Cs g 4 216 0.346671 1 Cs g 2 - 213 0.253062 1 Cs g -1 215 -0.235608 1 Cs g 1 - 212 0.202039 1 Cs g -2 210 0.154969 1 Cs g -4 - 217 -0.140973 1 Cs g 3 - + 216 0.548342 1 Cs g 2 213 0.388527 1 Cs g -1 + 214 -0.372256 1 Cs g 0 218 0.346466 1 Cs g 4 + 212 -0.324329 1 Cs g -2 217 -0.284565 1 Cs g 3 + 215 -0.212241 1 Cs g 1 210 -0.206104 1 Cs g -4 + 211 -0.105530 1 Cs g -3 + Vector 80 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -3.5D-11, 6.0D-11, 2.7D-11, r^2= 2.9D+00 + MO Center= -9.1D-08, 9.3D-08, 8.1D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 218 0.615699 1 Cs g 4 211 -0.400828 1 Cs g -3 - 213 0.315723 1 Cs g -1 214 0.307031 1 Cs g 0 - 215 -0.304767 1 Cs g 1 212 0.291651 1 Cs g -2 - 210 -0.274847 1 Cs g -4 216 -0.084442 1 Cs g 2 - 217 0.027609 1 Cs g 3 - + 217 0.609855 1 Cs g 3 211 -0.429589 1 Cs g -3 + 218 0.376855 1 Cs g 4 216 0.367652 1 Cs g 2 + 214 0.227119 1 Cs g 0 210 0.218053 1 Cs g -4 + 215 0.203471 1 Cs g 1 213 -0.131169 1 Cs g -1 + 212 -0.060671 1 Cs g -2 + Vector 81 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= 3.8D-13, 7.2D-11, -2.9D-11, r^2= 2.9D+00 + MO Center= -4.4D-08, 5.2D-08, 3.7D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 216 0.674733 1 Cs g 2 218 -0.395917 1 Cs g 4 - 213 0.359025 1 Cs g -1 214 0.299598 1 Cs g 0 - 215 -0.225257 1 Cs g 1 212 -0.214638 1 Cs g -2 - 210 -0.203056 1 Cs g -4 217 -0.133183 1 Cs g 3 - 211 -0.092856 1 Cs g -3 - + 210 0.611281 1 Cs g -4 212 0.569268 1 Cs g -2 + 217 -0.348534 1 Cs g 3 218 0.257781 1 Cs g 4 + 215 0.217624 1 Cs g 1 213 0.173518 1 Cs g -1 + 214 -0.163807 1 Cs g 0 216 0.069809 1 Cs g 2 + Vector 82 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -4.5D-11, 8.1D-11, 2.2D-11, r^2= 2.9D+00 + MO Center= -1.9D-07, 7.9D-08, 8.5D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 217 0.862920 1 Cs g 3 210 -0.376230 1 Cs g -4 - 211 0.293622 1 Cs g -3 215 -0.117038 1 Cs g 1 - 212 -0.082576 1 Cs g -2 218 -0.043018 1 Cs g 4 - + 211 0.600695 1 Cs g -3 217 0.442011 1 Cs g 3 + 213 0.433035 1 Cs g -1 218 0.276650 1 Cs g 4 + 216 -0.252626 1 Cs g 2 210 0.237679 1 Cs g -4 + 212 -0.207753 1 Cs g -2 214 -0.098810 1 Cs g 0 + 215 -0.039700 1 Cs g 1 + Vector 83 Occ=0.000000D+00 E= 1.505800D+00 - MO Center= 2.2D-10, -4.5D-10, 5.7D-12, r^2= 4.7D+00 + MO Center= 1.4D-07, -1.7D-07, -7.8D-08, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 7.549225 1 Cs s 25 -6.847310 1 Cs s - 27 -5.644847 1 Cs s 24 3.406680 1 Cs s + 26 7.549226 1 Cs s 25 -6.847310 1 Cs s + 27 -5.644847 1 Cs s 24 3.406679 1 Cs s 28 3.402034 1 Cs s 29 -1.841532 1 Cs s 30 0.843543 1 Cs s 21 -0.719008 1 Cs s 23 -0.603200 1 Cs s 22 0.431704 1 Cs s - - Vector 84 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 6.1D-09, -6.5D-08, 2.3D-08, r^2= 2.0D+00 + + Vector 84 Occ=0.000000D+00 E= 1.584722D+00 + MO Center= 3.9D-05, -9.5D-06, -2.2D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.659721 1 Cs f 2 189 0.598254 1 Cs f -1 - 185 -0.575853 1 Cs f 2 191 -0.530008 1 Cs f 1 - 182 -0.522200 1 Cs f -1 184 0.462630 1 Cs f 1 - 187 0.366112 1 Cs f -3 193 -0.365394 1 Cs f 3 - 180 -0.319570 1 Cs f -3 186 0.318943 1 Cs f 3 - - Vector 85 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 3.0D-08, -4.2D-08, -3.6D-08, r^2= 2.0D+00 + 190 0.685523 1 Cs f 0 193 0.615255 1 Cs f 3 + 183 -0.598375 1 Cs f 0 186 -0.537039 1 Cs f 3 + 187 0.405739 1 Cs f -3 188 -0.391672 1 Cs f -2 + 180 -0.354159 1 Cs f -3 181 0.341880 1 Cs f -2 + 191 0.267792 1 Cs f 1 197 -0.266693 1 Cs f 0 + + Vector 85 Occ=0.000000D+00 E= 1.584722D+00 + MO Center= 7.0D-05, -4.0D-05, -5.0D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 0.586781 1 Cs f 1 193 -0.558703 1 Cs f 3 - 187 0.534300 1 Cs f -3 184 -0.512185 1 Cs f 1 - 186 0.487677 1 Cs f 3 180 -0.466376 1 Cs f -3 - 188 -0.416879 1 Cs f -2 181 0.363883 1 Cs f -2 - 190 0.332661 1 Cs f 0 183 -0.290371 1 Cs f 0 - - Vector 86 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 2.3D-08, -7.6D-08, 1.4D-08, r^2= 2.0D+00 + 188 0.817007 1 Cs f -2 191 0.765178 1 Cs f 1 + 181 -0.713144 1 Cs f -2 184 -0.667903 1 Cs f 1 + 195 -0.317845 1 Cs f -2 198 -0.297681 1 Cs f 1 + 174 -0.227202 1 Cs f -2 189 -0.218629 1 Cs f -1 + 193 0.219598 1 Cs f 3 177 -0.212789 1 Cs f 1 + + Vector 86 Occ=0.000000D+00 E= 1.584722D+00 + MO Center= 2.0D-05, -1.6D-04, -4.8D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 188 0.741069 1 Cs f -2 187 0.702512 1 Cs f -3 - 181 -0.646860 1 Cs f -2 180 -0.613204 1 Cs f -3 - 193 0.427326 1 Cs f 3 186 -0.373001 1 Cs f 3 - 191 0.339547 1 Cs f 1 184 -0.296381 1 Cs f 1 - 195 -0.288302 1 Cs f -2 194 -0.273302 1 Cs f -3 - - Vector 87 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 7.9D-08, -4.2D-08, 2.0D-08, r^2= 2.0D+00 + 189 0.797536 1 Cs f -1 182 -0.696148 1 Cs f -1 + 192 0.479785 1 Cs f 2 185 -0.418792 1 Cs f 2 + 187 0.412945 1 Cs f -3 188 0.400405 1 Cs f -2 + 180 -0.360448 1 Cs f -3 190 0.360234 1 Cs f 0 + 181 -0.349503 1 Cs f -2 183 -0.314439 1 Cs f 0 + + Vector 87 Occ=0.000000D+00 E= 1.584722D+00 + MO Center= 1.4D-05, -1.5D-04, -4.4D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 0.764364 1 Cs f 1 184 -0.667194 1 Cs f 1 - 192 0.494182 1 Cs f 2 187 -0.478076 1 Cs f -3 - 185 -0.431358 1 Cs f 2 180 0.417300 1 Cs f -3 - 190 -0.402424 1 Cs f 0 189 0.382820 1 Cs f -1 - 183 0.351265 1 Cs f 0 182 -0.334154 1 Cs f -1 - - Vector 88 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 1.6D-08, -8.6D-08, 3.9D-09, r^2= 2.0D+00 + 192 0.804643 1 Cs f 2 185 -0.702352 1 Cs f 2 + 190 0.528234 1 Cs f 0 189 -0.515791 1 Cs f -1 + 183 -0.461082 1 Cs f 0 182 0.450220 1 Cs f -1 + 187 -0.365729 1 Cs f -3 180 0.319235 1 Cs f -3 + 199 -0.313035 1 Cs f 2 178 -0.223764 1 Cs f 2 + + Vector 88 Occ=0.000000D+00 E= 1.584722D+00 + MO Center= 1.2D-04, -1.3D-04, -1.9D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 193 0.780400 1 Cs f 3 186 -0.681191 1 Cs f 3 - 188 -0.560273 1 Cs f -2 181 0.489048 1 Cs f -2 - 190 0.445359 1 Cs f 0 192 0.428427 1 Cs f 2 - 183 -0.388742 1 Cs f 0 185 -0.373962 1 Cs f 2 - 200 -0.303603 1 Cs f 3 187 0.242090 1 Cs f -3 - - Vector 89 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 6.3D-08, -8.5D-08, 2.9D-09, r^2= 2.0D+00 + 187 0.940152 1 Cs f -3 180 -0.820634 1 Cs f -3 + 189 -0.462743 1 Cs f -1 193 -0.429327 1 Cs f 3 + 182 0.403916 1 Cs f -1 186 0.374748 1 Cs f 3 + 194 -0.365752 1 Cs f -3 173 -0.261448 1 Cs f -3 + 190 -0.212202 1 Cs f 0 183 0.185226 1 Cs f 0 + + Vector 89 Occ=0.000000D+00 E= 1.584722D+00 + MO Center= 1.2D-04, -7.4D-05, -1.0D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 190 0.928512 1 Cs f 0 183 -0.810473 1 Cs f 0 - 188 0.563031 1 Cs f -2 181 -0.491455 1 Cs f -2 - 197 -0.361224 1 Cs f 0 187 -0.351364 1 Cs f -3 - 180 0.306696 1 Cs f -3 176 -0.258210 1 Cs f 0 - 195 -0.219039 1 Cs f -2 192 0.176370 1 Cs f 2 - - Vector 90 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 2.5D-08, -7.0D-08, -3.1D-08, r^2= 2.0D+00 + 191 0.778807 1 Cs f 1 184 -0.679800 1 Cs f 1 + 193 -0.630770 1 Cs f 3 186 0.550582 1 Cs f 3 + 188 -0.444299 1 Cs f -2 181 0.387817 1 Cs f -2 + 189 0.369006 1 Cs f -1 182 -0.322095 1 Cs f -1 + 198 -0.302983 1 Cs f 1 200 0.245392 1 Cs f 3 + + Vector 90 Occ=0.000000D+00 E= 1.584722D+00 + MO Center= 1.6D-04, -7.2D-05, -6.9D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 0.878194 1 Cs f -1 182 -0.766552 1 Cs f -1 - 192 -0.637379 1 Cs f 2 185 0.556352 1 Cs f 2 - 196 -0.341648 1 Cs f -1 193 0.335794 1 Cs f 3 - 186 -0.293105 1 Cs f 3 199 0.247963 1 Cs f 2 - 175 -0.244217 1 Cs f -1 187 -0.214107 1 Cs f -3 - - Vector 91 Occ=0.000000D+00 E= 1.584967D+00 - MO Center= -2.5D-08, 9.0D-08, -6.0D-09, r^2= 2.7D+00 + 190 0.641960 1 Cs f 0 192 -0.630932 1 Cs f 2 + 183 -0.560350 1 Cs f 0 185 0.550724 1 Cs f 2 + 193 -0.542412 1 Cs f 3 186 0.473457 1 Cs f 3 + 188 0.417103 1 Cs f -2 181 -0.364078 1 Cs f -2 + 191 -0.294616 1 Cs f 1 184 0.257162 1 Cs f 1 + + Vector 91 Occ=0.000000D+00 E= 1.584966D+00 + MO Center= -1.0D-04, 7.7D-05, 6.4D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 1.174200 1 Cs d -2 158 -0.993370 1 Cs d -2 - 155 -0.894308 1 Cs d 0 154 -0.809661 1 Cs d -1 - 160 0.756582 1 Cs d 0 159 0.684971 1 Cs d -1 - 156 0.666948 1 Cs d 1 161 -0.564236 1 Cs d 1 - 163 0.517088 1 Cs d -2 157 -0.443669 1 Cs d 2 - - Vector 92 Occ=0.000000D+00 E= 1.584967D+00 - MO Center= -5.4D-08, 7.6D-08, 1.1D-08, r^2= 2.7D+00 + 156 1.671932 1 Cs d 1 161 -1.414449 1 Cs d 1 + 166 0.736276 1 Cs d 1 154 -0.662415 1 Cs d -1 + 151 -0.561117 1 Cs d 1 159 0.560401 1 Cs d -1 + 153 0.406245 1 Cs d -2 158 -0.343682 1 Cs d -2 + 164 -0.291710 1 Cs d -1 171 -0.270205 1 Cs d 1 + + Vector 92 Occ=0.000000D+00 E= 1.584966D+00 + MO Center= -1.1D-04, 1.5D-04, 5.4D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 156 1.665262 1 Cs d 1 161 -1.408806 1 Cs d 1 - 166 0.733339 1 Cs d 1 155 0.713384 1 Cs d 0 - 160 -0.603521 1 Cs d 0 151 -0.558879 1 Cs d 1 - 157 0.369317 1 Cs d 2 165 0.314156 1 Cs d 0 - 162 -0.312441 1 Cs d 2 171 -0.269127 1 Cs d 1 - - Vector 93 Occ=0.000000D+00 E= 1.584967D+00 - MO Center= -5.3D-08, 1.1D-07, 1.1D-09, r^2= 2.7D+00 + 153 1.791329 1 Cs d -2 158 -1.515459 1 Cs d -2 + 163 0.788856 1 Cs d -2 148 -0.601188 1 Cs d -2 + 154 0.359412 1 Cs d -1 156 -0.318321 1 Cs d 1 + 159 -0.304061 1 Cs d -1 168 -0.289501 1 Cs d -2 + 161 0.269299 1 Cs d 1 138 -0.217608 1 Cs d -2 + + Vector 93 Occ=0.000000D+00 E= 1.584966D+00 + MO Center= -8.6D-05, 1.6D-04, 7.8D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 155 -1.211988 1 Cs d 0 154 1.132282 1 Cs d -1 - 160 1.025338 1 Cs d 0 159 -0.957907 1 Cs d -1 - 153 -0.565758 1 Cs d -2 165 -0.533728 1 Cs d 0 - 164 0.498628 1 Cs d -1 158 0.478629 1 Cs d -2 - 157 -0.459880 1 Cs d 2 156 0.439543 1 Cs d 1 - - Vector 94 Occ=0.000000D+00 E= 1.584967D+00 - MO Center= -6.4D-08, 8.5D-08, 8.1D-09, r^2= 2.7D+00 + 155 1.302956 1 Cs d 0 157 1.291984 1 Cs d 2 + 160 -1.102296 1 Cs d 0 162 -1.093014 1 Cs d 2 + 165 0.573788 1 Cs d 0 167 0.568957 1 Cs d 2 + 150 -0.437285 1 Cs d 0 152 -0.433603 1 Cs d 2 + 156 0.282817 1 Cs d 1 161 -0.239262 1 Cs d 1 + + Vector 94 Occ=0.000000D+00 E= 1.584966D+00 + MO Center= -1.3D-04, 1.1D-04, 9.0D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 157 1.625514 1 Cs d 2 162 -1.375179 1 Cs d 2 - 155 -0.812909 1 Cs d 0 167 0.715835 1 Cs d 2 - 160 0.687719 1 Cs d 0 152 -0.545539 1 Cs d 2 - 165 -0.357984 1 Cs d 0 154 -0.336326 1 Cs d -1 - 159 0.284531 1 Cs d -1 150 0.272821 1 Cs d 0 - - Vector 95 Occ=0.000000D+00 E= 1.584967D+00 - MO Center= -4.6D-08, 1.1D-07, -1.2D-08, r^2= 2.7D+00 + 157 -1.309482 1 Cs d 2 155 1.206878 1 Cs d 0 + 162 1.107818 1 Cs d 2 160 -1.021015 1 Cs d 0 + 167 -0.576662 1 Cs d 2 165 0.531478 1 Cs d 0 + 154 0.485715 1 Cs d -1 152 0.439475 1 Cs d 2 + 159 -0.410914 1 Cs d -1 150 -0.405040 1 Cs d 0 + + Vector 95 Occ=0.000000D+00 E= 1.584966D+00 + MO Center= -1.1D-04, 1.4D-04, 6.5D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 1.305031 1 Cs d -2 154 1.175637 1 Cs d -1 - 158 -1.104052 1 Cs d -2 159 -0.994585 1 Cs d -1 - 163 0.574702 1 Cs d -2 157 0.537331 1 Cs d 2 - 164 0.517721 1 Cs d -1 162 -0.454580 1 Cs d 2 - 148 -0.437981 1 Cs d -2 149 -0.394556 1 Cs d -1 - + 154 1.632911 1 Cs d -1 159 -1.381438 1 Cs d -1 + 164 0.719093 1 Cs d -1 156 0.662754 1 Cs d 1 + 161 -0.560688 1 Cs d 1 149 -0.548021 1 Cs d -1 + 155 -0.475536 1 Cs d 0 160 0.402302 1 Cs d 0 + 166 0.291860 1 Cs d 1 157 0.272398 1 Cs d 2 + Vector 96 Occ=0.000000D+00 E= 1.863452D+00 - MO Center= 9.6D-11, 1.0D-10, -7.7D-11, r^2= 3.2D+00 + MO Center= -2.2D-07, 1.2D-07, -4.4D-08, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -2.349079 1 Cs px 84 -2.301422 1 Cs py - 80 2.165934 1 Cs px 81 2.121992 1 Cs py - 85 1.822694 1 Cs pz 82 -1.680589 1 Cs pz - 86 1.588627 1 Cs px 87 1.556397 1 Cs py - 88 -1.232645 1 Cs pz 77 -0.916158 1 Cs px - + 83 -3.350960 1 Cs px 80 3.089703 1 Cs px + 86 2.266175 1 Cs px 84 1.597768 1 Cs py + 81 -1.473198 1 Cs py 77 -1.306898 1 Cs px + 89 -1.234064 1 Cs px 87 -1.080533 1 Cs py + 78 0.623141 1 Cs py 85 -0.595934 1 Cs pz + Vector 97 Occ=0.000000D+00 E= 1.863452D+00 - MO Center= -1.3D-10, 2.0D-11, -1.5D-10, r^2= 3.2D+00 + MO Center= 4.0D-08, 1.4D-07, 1.1D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -2.816093 1 Cs pz 82 2.596538 1 Cs pz - 83 -2.473800 1 Cs px 80 2.280931 1 Cs px - 88 1.904458 1 Cs pz 86 1.672973 1 Cs px - 79 -1.098297 1 Cs pz 91 -1.037088 1 Cs pz - 77 -0.964800 1 Cs px 89 -0.911031 1 Cs px - + 84 -2.846612 1 Cs py 81 2.624677 1 Cs py + 85 -2.263202 1 Cs pz 82 2.086752 1 Cs pz + 87 1.925097 1 Cs py 88 1.530550 1 Cs pz + 78 -1.110199 1 Cs py 90 -1.048327 1 Cs py + 83 -0.954803 1 Cs px 79 -0.882665 1 Cs pz + Vector 98 Occ=0.000000D+00 E= 1.863452D+00 - MO Center= -2.0D-10, 3.8D-10, 2.1D-10, r^2= 3.2D+00 + MO Center= -8.9D-08, -1.1D-07, 1.9D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 -2.958636 1 Cs py 81 2.727967 1 Cs py - 87 2.000856 1 Cs py 85 -1.698333 1 Cs pz - 83 1.580844 1 Cs px 82 1.565923 1 Cs pz - 80 -1.457594 1 Cs px 78 -1.153889 1 Cs py - 88 1.148542 1 Cs pz 90 -1.089583 1 Cs py - + 85 -2.942739 1 Cs pz 82 2.713309 1 Cs pz + 88 1.990105 1 Cs pz 84 1.865708 1 Cs py + 81 -1.720249 1 Cs py 83 1.412923 1 Cs px + 80 -1.302765 1 Cs px 87 -1.261735 1 Cs py + 79 -1.147689 1 Cs pz 91 -1.083727 1 Cs pz + Vector 99 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 9.9D-12, -8.4D-12, 7.7D-13, r^2= 1.3D+00 + MO Center= -5.0D-09, -6.7D-09, 3.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 183 1.322682 1 Cs f 0 176 -1.120153 1 Cs f 0 - 190 -0.714922 1 Cs f 0 181 0.678127 1 Cs f -2 - 174 -0.574292 1 Cs f -2 184 0.377422 1 Cs f 1 - 188 -0.366534 1 Cs f -2 186 0.338191 1 Cs f 3 - 177 -0.319631 1 Cs f 1 179 -0.286407 1 Cs f 3 - + 183 1.047028 1 Cs f 0 176 -0.886707 1 Cs f 0 + 186 0.888700 1 Cs f 3 179 -0.752622 1 Cs f 3 + 190 -0.565928 1 Cs f 0 181 -0.511820 1 Cs f -2 + 193 -0.480350 1 Cs f 3 174 0.433450 1 Cs f -2 + 180 0.395460 1 Cs f -3 184 0.384754 1 Cs f 1 + Vector 100 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 3.7D-12, -1.3D-11, 8.6D-13, r^2= 1.3D+00 + MO Center= -2.9D-10, -2.3D-09, -1.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 185 1.002981 1 Cs f 2 178 -0.849404 1 Cs f 2 - 186 0.757146 1 Cs f 3 179 -0.641212 1 Cs f 3 - 180 -0.568070 1 Cs f -3 184 0.550287 1 Cs f 1 - 192 -0.542121 1 Cs f 2 173 0.481087 1 Cs f -3 - 181 -0.478894 1 Cs f -2 177 -0.466027 1 Cs f 1 - + 182 0.984521 1 Cs f -1 175 -0.833771 1 Cs f -1 + 183 0.787690 1 Cs f 0 176 -0.667078 1 Cs f 0 + 181 0.603857 1 Cs f -2 189 -0.532143 1 Cs f -1 + 174 -0.511394 1 Cs f -2 180 0.498121 1 Cs f -3 + 186 -0.491473 1 Cs f 3 190 -0.425754 1 Cs f 0 + Vector 101 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 4.4D-12, -1.1D-11, -3.2D-12, r^2= 1.3D+00 + MO Center= 9.6D-11, -1.2D-09, -4.0D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 180 1.373277 1 Cs f -3 173 -1.163000 1 Cs f -3 - 187 -0.742269 1 Cs f -3 184 0.615507 1 Cs f 1 - 185 0.528039 1 Cs f 2 177 -0.521260 1 Cs f 1 - 178 -0.447185 1 Cs f 2 191 -0.332687 1 Cs f 1 - 192 -0.285410 1 Cs f 2 194 0.246066 1 Cs f -3 - + 185 1.255335 1 Cs f 2 178 -1.063118 1 Cs f 2 + 182 -0.699928 1 Cs f -1 192 -0.678520 1 Cs f 2 + 175 0.592755 1 Cs f -1 183 0.475124 1 Cs f 0 + 176 -0.402373 1 Cs f 0 189 0.378318 1 Cs f -1 + 186 -0.351245 1 Cs f 3 179 0.297463 1 Cs f 3 + Vector 102 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 4.3D-12, -6.5D-12, 6.5D-12, r^2= 1.3D+00 + MO Center= 1.3D-10, -5.0D-10, -3.3D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 181 1.038768 1 Cs f -2 174 -0.879712 1 Cs f -2 - 184 0.694619 1 Cs f 1 177 -0.588259 1 Cs f 1 - 183 -0.573486 1 Cs f 0 188 -0.561464 1 Cs f -2 - 186 -0.550763 1 Cs f 3 180 -0.525751 1 Cs f -3 - 176 0.485674 1 Cs f 0 179 0.466430 1 Cs f 3 - + 181 0.982218 1 Cs f -2 174 -0.831820 1 Cs f -2 + 180 0.600463 1 Cs f -3 186 0.578164 1 Cs f 3 + 184 0.539379 1 Cs f 1 188 -0.530898 1 Cs f -2 + 173 -0.508520 1 Cs f -3 179 -0.489635 1 Cs f 3 + 182 -0.471293 1 Cs f -1 177 -0.456789 1 Cs f 1 + Vector 103 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= -1.1D-12, -1.3D-11, 5.9D-12, r^2= 1.3D+00 + MO Center= 6.0D-11, -1.5D-09, 1.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 185 0.964351 1 Cs f 2 178 -0.816690 1 Cs f 2 - 182 0.798416 1 Cs f -1 175 -0.676162 1 Cs f -1 - 184 -0.583242 1 Cs f 1 183 0.568681 1 Cs f 0 - 186 -0.567696 1 Cs f 3 192 -0.521241 1 Cs f 2 - 177 0.493936 1 Cs f 1 176 -0.481605 1 Cs f 0 - + 186 1.035833 1 Cs f 3 179 -0.877226 1 Cs f 3 + 182 0.671993 1 Cs f -1 184 -0.643352 1 Cs f 1 + 180 -0.577997 1 Cs f -3 175 -0.569097 1 Cs f -1 + 193 -0.559878 1 Cs f 3 177 0.544842 1 Cs f 1 + 185 0.514162 1 Cs f 2 173 0.489494 1 Cs f -3 + Vector 104 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 5.7D-12, -1.1D-11, -2.3D-12, r^2= 1.3D+00 + MO Center= -8.1D-08, 2.9D-08, -1.1D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 186 1.116957 1 Cs f 3 179 -0.945929 1 Cs f 3 - 182 0.739661 1 Cs f -1 181 0.635742 1 Cs f -2 - 175 -0.626404 1 Cs f -1 193 -0.603726 1 Cs f 3 - 174 -0.538397 1 Cs f -2 184 -0.406912 1 Cs f 1 - 183 -0.399531 1 Cs f 0 189 -0.399794 1 Cs f -1 - + 184 -1.139755 1 Cs f 1 180 1.083903 1 Cs f -3 + 177 0.965235 1 Cs f 1 173 -0.917935 1 Cs f -3 + 191 0.616048 1 Cs f 1 187 -0.585860 1 Cs f -3 + 198 -0.204224 1 Cs f 1 194 0.194216 1 Cs f -3 + 181 -0.191968 1 Cs f -2 182 -0.164640 1 Cs f -1 + Vector 105 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 8.2D-12, -1.1D-11, -3.5D-12, r^2= 1.3D+00 + MO Center= 6.9D-10, -1.8D-09, -2.0D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 182 1.103528 1 Cs f -1 175 -0.934555 1 Cs f -1 - 184 0.867901 1 Cs f 1 177 -0.735008 1 Cs f 1 - 181 -0.615735 1 Cs f -2 189 -0.596467 1 Cs f -1 - 174 0.521453 1 Cs f -2 191 -0.469108 1 Cs f 1 - 185 -0.443761 1 Cs f 2 178 0.375812 1 Cs f 2 - + 181 0.927032 1 Cs f -2 174 -0.785084 1 Cs f -2 + 183 0.631355 1 Cs f 0 184 -0.604700 1 Cs f 1 + 182 -0.591905 1 Cs f -1 185 -0.594103 1 Cs f 2 + 176 -0.534682 1 Cs f 0 177 0.512108 1 Cs f 1 + 175 0.501272 1 Cs f -1 178 0.503134 1 Cs f 2 + Vector 106 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -5.3D-13, 1.4D-12, -3.4D-13, r^2= 5.0D-01 + MO Center= 2.2D-10, 1.6D-09, -9.0D-10, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 202 0.821445 1 Cs g -3 205 -0.387195 1 Cs g 0 - 201 0.258843 1 Cs g -4 204 -0.223070 1 Cs g -1 - 208 0.171460 1 Cs g 3 207 -0.156259 1 Cs g 2 - 211 -0.120806 1 Cs g -3 203 0.107503 1 Cs g -2 - 209 0.078805 1 Cs g 4 206 -0.060932 1 Cs g 1 - + 208 0.479224 1 Cs g 3 207 -0.462764 1 Cs g 2 + 201 0.449211 1 Cs g -4 204 -0.394012 1 Cs g -1 + 206 0.308373 1 Cs g 1 209 -0.293139 1 Cs g 4 + 202 0.158145 1 Cs g -3 203 -0.097854 1 Cs g -2 + 217 -0.070477 1 Cs g 3 216 0.068057 1 Cs g 2 + Vector 107 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -2.8D-13, 2.0D-12, 1.7D-13, r^2= 5.0D-01 + MO Center= -1.8D-09, 2.9D-09, -2.1D-11, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 204 0.502499 1 Cs g -1 209 0.484620 1 Cs g 4 - 203 -0.395586 1 Cs g -2 201 0.327998 1 Cs g -4 - 207 0.292171 1 Cs g 2 202 0.247260 1 Cs g -3 - 208 -0.247452 1 Cs g 3 205 0.227608 1 Cs g 0 - 206 -0.075989 1 Cs g 1 213 -0.073900 1 Cs g -1 - + 209 0.727683 1 Cs g 4 201 0.551654 1 Cs g -4 + 203 0.398890 1 Cs g -2 218 -0.107017 1 Cs g 4 + 206 -0.099761 1 Cs g 1 210 -0.081129 1 Cs g -4 + 205 0.069765 1 Cs g 0 202 0.068809 1 Cs g -3 + 207 -0.064020 1 Cs g 2 212 -0.058663 1 Cs g -2 + Vector 108 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -8.7D-13, 1.3D-12, 2.0D-13, r^2= 5.0D-01 + MO Center= -1.4D-09, -5.1D-10, 3.3D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 207 -0.494227 1 Cs g 2 206 0.476136 1 Cs g 1 - 201 0.428144 1 Cs g -4 208 0.332618 1 Cs g 3 - 209 0.294381 1 Cs g 4 203 0.253693 1 Cs g -2 - 205 0.201953 1 Cs g 0 202 -0.185962 1 Cs g -3 - 204 0.159536 1 Cs g -1 216 0.072684 1 Cs g 2 - + 202 0.786879 1 Cs g -3 205 -0.457247 1 Cs g 0 + 208 -0.281912 1 Cs g 3 206 0.237227 1 Cs g 1 + 203 0.167623 1 Cs g -2 204 0.138085 1 Cs g -1 + 211 -0.115723 1 Cs g -3 214 0.067245 1 Cs g 0 + 209 -0.066844 1 Cs g 4 217 0.041460 1 Cs g 3 + Vector 109 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -4.7D-13, 1.5D-12, -1.3D-13, r^2= 5.0D-01 + MO Center= -3.9D-09, 4.3D-09, -1.5D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 208 0.745048 1 Cs g 3 207 0.531068 1 Cs g 2 - 201 0.220323 1 Cs g -4 205 0.202628 1 Cs g 0 - 203 -0.192382 1 Cs g -2 209 -0.173392 1 Cs g 4 - 204 -0.148909 1 Cs g -1 217 -0.109571 1 Cs g 3 - 216 -0.078102 1 Cs g 2 210 -0.032402 1 Cs g -4 - + 204 0.727593 1 Cs g -1 201 0.534611 1 Cs g -4 + 209 -0.400921 1 Cs g 4 207 0.156999 1 Cs g 2 + 213 -0.107004 1 Cs g -1 202 -0.083568 1 Cs g -3 + 210 -0.078623 1 Cs g -4 208 0.069322 1 Cs g 3 + 206 -0.061078 1 Cs g 1 218 0.058962 1 Cs g 4 + Vector 110 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -1.0D-12, 2.2D-12, 5.3D-13, r^2= 5.0D-01 + MO Center= 2.5D-10, 6.1D-09, 2.3D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 201 0.724729 1 Cs g -4 209 -0.516425 1 Cs g 4 - 208 -0.421344 1 Cs g 3 204 -0.144035 1 Cs g -1 - 210 -0.106583 1 Cs g -4 202 -0.100043 1 Cs g -3 - 207 0.085496 1 Cs g 2 203 0.080472 1 Cs g -2 - 218 0.075948 1 Cs g 4 217 0.061965 1 Cs g 3 - + 205 0.876391 1 Cs g 0 202 0.386902 1 Cs g -3 + 206 0.192480 1 Cs g 1 208 -0.181393 1 Cs g 3 + 214 -0.128887 1 Cs g 0 204 0.102735 1 Cs g -1 + 203 -0.096116 1 Cs g -2 207 -0.077506 1 Cs g 2 + 211 -0.056900 1 Cs g -3 201 -0.056519 1 Cs g -4 + Vector 111 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -4.3D-13, 8.8D-13, 4.5D-13, r^2= 5.0D-01 + MO Center= -2.1D-09, 2.5D-09, 1.0D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 205 0.650156 1 Cs g 0 202 0.459698 1 Cs g -3 - 206 0.453741 1 Cs g 1 201 -0.276755 1 Cs g -4 - 209 -0.258978 1 Cs g 4 208 -0.156479 1 Cs g 3 - 214 -0.095616 1 Cs g 0 204 -0.091258 1 Cs g -1 - 211 -0.067606 1 Cs g -3 215 -0.066730 1 Cs g 1 - + 203 0.674693 1 Cs g -2 207 -0.465155 1 Cs g 2 + 201 -0.335884 1 Cs g -4 204 0.284601 1 Cs g -1 + 206 0.273310 1 Cs g 1 202 -0.240859 1 Cs g -3 + 209 -0.104341 1 Cs g 4 212 -0.099224 1 Cs g -2 + 208 0.078638 1 Cs g 3 216 0.068408 1 Cs g 2 + Vector 112 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -2.8D-13, 1.3D-12, 5.5D-15, r^2= 5.0D-01 + MO Center= -1.4D-09, 2.1D-09, 1.4D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 203 0.694734 1 Cs g -2 207 0.564550 1 Cs g 2 - 209 0.370463 1 Cs g 4 204 -0.161072 1 Cs g -1 - 208 -0.159380 1 Cs g 3 206 0.157849 1 Cs g 1 - 212 -0.102171 1 Cs g -2 216 -0.083026 1 Cs g 2 - 218 -0.054482 1 Cs g 4 202 -0.030416 1 Cs g -3 - + 207 0.691428 1 Cs g 2 203 0.443182 1 Cs g -2 + 206 0.382923 1 Cs g 1 204 -0.333957 1 Cs g -1 + 209 -0.215574 1 Cs g 4 205 0.118676 1 Cs g 0 + 201 0.117092 1 Cs g -4 216 -0.101685 1 Cs g 2 + 202 -0.094254 1 Cs g -3 212 -0.065177 1 Cs g -2 + Vector 113 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -8.1D-13, 1.4D-12, -4.4D-14, r^2= 5.0D-01 + MO Center= -2.4D-09, 3.3D-09, 2.1D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 204 0.671312 1 Cs g -1 205 -0.423378 1 Cs g 0 - 206 0.395872 1 Cs g 1 209 -0.394183 1 Cs g 4 - 207 0.195842 1 Cs g 2 203 0.119943 1 Cs g -2 - 213 -0.098727 1 Cs g -1 201 -0.091732 1 Cs g -4 - 202 0.083377 1 Cs g -3 208 0.081465 1 Cs g 3 - + 208 0.810224 1 Cs g 3 201 -0.306534 1 Cs g -4 + 202 0.275253 1 Cs g -3 207 0.268721 1 Cs g 2 + 204 0.248438 1 Cs g -1 209 0.234665 1 Cs g 4 + 217 -0.119156 1 Cs g 3 210 0.045081 1 Cs g -4 + 211 -0.040480 1 Cs g -3 216 -0.039520 1 Cs g 2 + Vector 114 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -7.9D-13, 9.6D-13, 6.1D-13, r^2= 5.0D-01 + MO Center= -2.6D-09, 1.9D-09, 1.6D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 206 0.626895 1 Cs g 1 203 -0.493498 1 Cs g -2 - 204 -0.401468 1 Cs g -1 205 -0.357195 1 Cs g 0 - 209 0.180468 1 Cs g 4 208 -0.162263 1 Cs g 3 - 202 -0.127673 1 Cs g -3 207 0.127279 1 Cs g 2 - 215 -0.092195 1 Cs g 1 212 0.072577 1 Cs g -2 - + 206 0.770081 1 Cs g 1 203 -0.397890 1 Cs g -2 + 209 0.351588 1 Cs g 4 202 -0.261698 1 Cs g -3 + 204 0.219332 1 Cs g -1 205 -0.132959 1 Cs g 0 + 215 -0.113252 1 Cs g 1 208 -0.079397 1 Cs g 3 + 212 0.058516 1 Cs g -2 218 -0.051706 1 Cs g 4 + Vector 115 Occ=0.000000D+00 E= 5.557027D+00 - MO Center= -9.9D-12, 3.3D-11, -1.2D-12, r^2= 9.2D-01 + MO Center= -7.0D-09, 4.8D-09, 1.6D-09, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 152 2.198898 1 Cs d 2 150 1.763417 1 Cs d 0 - 147 -1.438414 1 Cs d 2 157 -1.408668 1 Cs d 2 - 145 -1.153543 1 Cs d 0 155 -1.129688 1 Cs d 0 - 162 0.601944 1 Cs d 2 160 0.482732 1 Cs d 0 - 149 -0.376555 1 Cs d -1 148 0.331652 1 Cs d -2 - + 148 2.693368 1 Cs d -2 143 -1.761874 1 Cs d -2 + 153 -1.725439 1 Cs d -2 158 0.737304 1 Cs d -2 + 149 0.585675 1 Cs d -1 150 -0.560632 1 Cs d 0 + 152 0.529929 1 Cs d 2 144 -0.383121 1 Cs d -1 + 154 -0.375198 1 Cs d -1 145 0.366739 1 Cs d 0 + Vector 116 Occ=0.000000D+00 E= 5.557027D+00 - MO Center= -6.1D-12, 2.6D-11, 2.3D-12, r^2= 9.2D-01 + MO Center= -5.0D-09, 3.3D-09, 3.5D-09, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 2.426232 1 Cs d -1 144 -1.587126 1 Cs d -1 - 154 -1.554304 1 Cs d -1 150 1.092557 1 Cs d 0 - 148 -0.966004 1 Cs d -2 145 -0.714699 1 Cs d 0 - 155 -0.699919 1 Cs d 0 159 0.664176 1 Cs d -1 - 143 0.631914 1 Cs d -2 153 0.618846 1 Cs d -2 - + 151 2.615061 1 Cs d 1 146 -1.710649 1 Cs d 1 + 156 -1.675273 1 Cs d 1 149 -1.116008 1 Cs d -1 + 144 0.730040 1 Cs d -1 154 0.714943 1 Cs d -1 + 161 0.715868 1 Cs d 1 148 0.333169 1 Cs d -2 + 166 -0.325237 1 Cs d 1 159 -0.305505 1 Cs d -1 + Vector 117 Occ=0.000000D+00 E= 5.557027D+00 - MO Center= -1.5D-11, 2.4D-11, -8.6D-12, r^2= 9.2D-01 + MO Center= -6.8D-09, -1.3D-08, 6.3D-09, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 2.026603 1 Cs d 1 148 1.516286 1 Cs d -2 - 146 -1.325707 1 Cs d 1 156 -1.298292 1 Cs d 1 - 149 1.144195 1 Cs d -1 143 -0.991882 1 Cs d -2 - 153 -0.971371 1 Cs d -2 144 -0.748478 1 Cs d -1 - 154 -0.733000 1 Cs d -1 161 0.554778 1 Cs d 1 - + 152 1.907380 1 Cs d 2 149 1.552873 1 Cs d -1 + 147 -1.247718 1 Cs d 2 157 -1.221915 1 Cs d 2 + 150 1.178410 1 Cs d 0 144 -1.015816 1 Cs d -1 + 154 -0.994809 1 Cs d -1 145 -0.770860 1 Cs d 0 + 151 0.760902 1 Cs d 1 155 -0.754919 1 Cs d 0 + Vector 118 Occ=0.000000D+00 E= 5.557027D+00 - MO Center= -8.4D-12, 1.8D-11, -2.6D-12, r^2= 9.2D-01 + MO Center= -4.1D-09, 1.0D-08, 3.6D-09, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 1.863690 1 Cs d 1 150 1.351629 1 Cs d 0 - 146 -1.219138 1 Cs d 1 156 -1.193926 1 Cs d 1 - 148 -1.017666 1 Cs d -2 152 -1.006501 1 Cs d 2 - 149 -0.925809 1 Cs d -1 145 -0.884171 1 Cs d 0 - 155 -0.865887 1 Cs d 0 143 0.665709 1 Cs d -2 - + 149 2.018563 1 Cs d -1 152 -1.801218 1 Cs d 2 + 144 -1.320448 1 Cs d -1 154 -1.293141 1 Cs d -1 + 147 1.178271 1 Cs d 2 157 1.153905 1 Cs d 2 + 151 0.866875 1 Cs d 1 146 -0.567069 1 Cs d 1 + 156 -0.555342 1 Cs d 1 159 0.552577 1 Cs d -1 + Vector 119 Occ=0.000000D+00 E= 5.557027D+00 - MO Center= -1.8D-11, 2.5D-11, 5.3D-13, r^2= 9.2D-01 + MO Center= -7.8D-09, 5.7D-09, 1.7D-09, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 1.956560 1 Cs d -2 152 -1.423922 1 Cs d 2 - 150 1.344613 1 Cs d 0 143 -1.279888 1 Cs d -2 - 153 -1.253421 1 Cs d -2 147 0.931462 1 Cs d 2 - 157 0.912200 1 Cs d 2 145 -0.879582 1 Cs d 0 - 155 -0.861393 1 Cs d 0 151 -0.728721 1 Cs d 1 - + 150 2.524037 1 Cs d 0 145 -1.651105 1 Cs d 0 + 155 -1.616961 1 Cs d 0 152 -1.021128 1 Cs d 2 + 148 0.798525 1 Cs d -2 160 0.690950 1 Cs d 0 + 147 0.667974 1 Cs d 2 157 0.654160 1 Cs d 2 + 143 -0.522357 1 Cs d -2 153 -0.511555 1 Cs d -2 + Vector 120 Occ=0.000000D+00 E= 6.275631D+00 - MO Center= 3.5D-11, -6.6D-11, -6.5D-12, r^2= 1.3D+00 + MO Center= 1.3D-08, -1.8D-08, -5.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 11.031537 1 Cs s 23 -9.793997 1 Cs s @@ -4000,89 +4006,89 @@ task dft 22 4.234989 1 Cs s 27 -2.714977 1 Cs s 28 1.555867 1 Cs s 29 -0.848196 1 Cs s 21 -0.793562 1 Cs s 20 0.729296 1 Cs s - + Vector 121 Occ=0.000000D+00 E= 7.169483D+00 - MO Center= -3.7D-13, 7.6D-13, 2.2D-14, r^2= 9.5D-01 + MO Center= -2.8D-09, 4.0D-08, -1.4D-08, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 4.055880 1 Cs px 74 -3.446004 1 Cs px - 79 -2.754637 1 Cs pz 80 -2.733924 1 Cs px - 78 2.383858 1 Cs py 76 2.340427 1 Cs pz - 75 -2.025401 1 Cs py 82 1.856802 1 Cs pz - 81 -1.606873 1 Cs py 83 1.576776 1 Cs px - + 79 -3.583551 1 Cs pz 78 3.523102 1 Cs py + 76 3.044699 1 Cs pz 75 -2.993339 1 Cs py + 82 2.415544 1 Cs pz 81 -2.374797 1 Cs py + 77 -2.113501 1 Cs px 74 1.795697 1 Cs px + 80 1.424635 1 Cs px 85 -1.393152 1 Cs pz + Vector 122 Occ=0.000000D+00 E= 7.169483D+00 - MO Center= -5.1D-11, 7.2D-11, -1.3D-11, r^2= 9.5D-01 + MO Center= 3.4D-09, 1.4D-08, 1.0D-08, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 4.383782 1 Cs py 75 -3.724600 1 Cs py - 77 -3.134906 1 Cs px 81 -2.954950 1 Cs py - 74 2.663516 1 Cs px 80 2.113128 1 Cs px - 84 1.704252 1 Cs py 72 1.258192 1 Cs py - 83 -1.218735 1 Cs px 87 -0.929662 1 Cs py - + 78 4.151629 1 Cs py 75 -3.527355 1 Cs py + 79 3.207746 1 Cs pz 81 -2.798464 1 Cs py + 76 -2.725403 1 Cs pz 82 -2.162227 1 Cs pz + 84 1.613999 1 Cs py 77 1.481659 1 Cs px + 74 -1.258864 1 Cs px 85 1.247053 1 Cs pz + Vector 123 Occ=0.000000D+00 E= 7.169483D+00 - MO Center= 7.7D-12, 1.0D-11, 2.0D-11, r^2= 9.5D-01 + MO Center= -1.6D-08, 8.1D-10, 8.2D-09, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 4.632187 1 Cs pz 76 -3.935653 1 Cs pz - 82 -3.122391 1 Cs pz 78 2.195598 1 Cs py - 75 -1.865449 1 Cs py 77 1.855578 1 Cs px - 85 1.800822 1 Cs pz 74 -1.576557 1 Cs px - 81 -1.479974 1 Cs py 73 1.329487 1 Cs pz - + 77 4.801955 1 Cs px 74 -4.079893 1 Cs px + 80 -3.236826 1 Cs px 79 -2.567001 1 Cs pz + 76 2.181005 1 Cs pz 83 1.866822 1 Cs px + 82 1.730324 1 Cs pz 71 1.378212 1 Cs px + 86 -1.018343 1 Cs px 85 -0.997955 1 Cs pz + Vector 124 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= -9.7D-13, 2.0D-12, -8.9D-14, r^2= 3.4D-01 + MO Center= 1.7D-09, -5.2D-09, -3.9D-10, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 2.727106 1 Cs d 0 140 -2.317806 1 Cs d 0 - 144 2.104030 1 Cs d -1 139 -1.788245 1 Cs d -1 - 150 -1.700483 1 Cs d 0 146 1.322264 1 Cs d 1 - 149 -1.311965 1 Cs d -1 141 -1.123811 1 Cs d 1 - 151 -0.824496 1 Cs d 1 155 0.706188 1 Cs d 0 - + 143 3.526193 1 Cs d -2 138 -2.996961 1 Cs d -2 + 148 -2.198752 1 Cs d -2 153 0.913112 1 Cs d -2 + 133 0.876035 1 Cs d -2 144 0.862109 1 Cs d -1 + 146 -0.841941 1 Cs d 1 139 -0.732719 1 Cs d -1 + 141 0.715578 1 Cs d 1 145 -0.633550 1 Cs d 0 + Vector 125 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= -1.0D-12, 1.3D-12, -2.8D-13, r^2= 3.4D-01 + MO Center= -5.0D-11, 1.0D-10, -3.8D-11, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 3.048920 1 Cs d 1 141 -2.591320 1 Cs d 1 - 145 -1.908222 1 Cs d 0 151 -1.901149 1 Cs d 1 - 140 1.621825 1 Cs d 0 150 1.189869 1 Cs d 0 - 147 1.107495 1 Cs d 2 142 -0.941276 1 Cs d 2 - 156 0.789522 1 Cs d 1 136 0.757463 1 Cs d 1 - + 146 3.048457 1 Cs d 1 141 -2.590927 1 Cs d 1 + 151 -1.900861 1 Cs d 1 144 -1.747135 1 Cs d -1 + 139 1.484915 1 Cs d -1 143 1.200680 1 Cs d -2 + 149 1.089423 1 Cs d -1 138 -1.020475 1 Cs d -2 + 156 0.789402 1 Cs d 1 136 0.757348 1 Cs d 1 + Vector 126 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= -5.1D-13, 1.9D-12, -3.7D-13, r^2= 3.4D-01 + MO Center= -1.1D-10, 3.0D-10, -2.1D-11, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 3.104268 1 Cs d -1 139 -2.638361 1 Cs d -1 - 149 -1.935661 1 Cs d -1 145 -1.718173 1 Cs d 0 - 140 1.460299 1 Cs d 0 146 -1.218095 1 Cs d 1 - 150 1.071364 1 Cs d 0 141 1.035276 1 Cs d 1 - 154 0.803854 1 Cs d -1 134 0.771213 1 Cs d -1 - + 145 2.304264 1 Cs d 0 147 2.278601 1 Cs d 2 + 140 -1.958427 1 Cs d 0 142 -1.936615 1 Cs d 2 + 144 1.472594 1 Cs d -1 150 -1.436820 1 Cs d 0 + 152 -1.420818 1 Cs d 2 146 1.262731 1 Cs d 1 + 139 -1.251579 1 Cs d -1 141 -1.073213 1 Cs d 1 + Vector 127 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= -9.1D-13, 2.2D-12, -1.9D-13, r^2= 3.4D-01 + MO Center= -1.8D-10, 7.0D-11, 9.7D-11, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 2.793985 1 Cs d 2 143 -2.444560 1 Cs d -2 - 142 -2.374647 1 Cs d 2 138 2.077666 1 Cs d -2 - 152 -1.742185 1 Cs d 2 148 1.524302 1 Cs d -2 - 157 0.723506 1 Cs d 2 137 0.694128 1 Cs d 2 - 153 -0.633022 1 Cs d -2 133 -0.607318 1 Cs d -2 - + 145 2.932157 1 Cs d 0 140 -2.492082 1 Cs d 0 + 150 -1.828342 1 Cs d 0 147 -1.655914 1 Cs d 2 + 142 1.407385 1 Cs d 2 146 -1.256940 1 Cs d 1 + 141 1.068291 1 Cs d 1 144 -1.039383 1 Cs d -1 + 152 1.032543 1 Cs d 2 139 0.883386 1 Cs d -1 + Vector 128 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= -1.0D-12, 2.0D-12, 6.7D-14, r^2= 3.4D-01 + MO Center= -2.4D-09, 4.5D-10, -3.4D-09, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 2.753647 1 Cs d -2 138 -2.340364 1 Cs d -2 - 147 2.227050 1 Cs d 2 142 -1.892801 1 Cs d 2 - 148 -1.717032 1 Cs d -2 152 -1.388673 1 Cs d 2 - 146 -1.277280 1 Cs d 1 141 1.085579 1 Cs d 1 - 151 0.796446 1 Cs d 1 153 0.713060 1 Cs d -2 - + 144 2.697483 1 Cs d -1 147 -2.412792 1 Cs d 2 + 139 -2.292629 1 Cs d -1 142 2.050666 1 Cs d 2 + 149 -1.682012 1 Cs d -1 152 1.504493 1 Cs d 2 + 146 1.069878 1 Cs d 1 141 -0.909305 1 Cs d 1 + 154 0.698517 1 Cs d -1 134 0.670153 1 Cs d -1 + Vector 129 Occ=0.000000D+00 E= 2.409038D+01 - MO Center= 4.6D-11, -7.0D-11, -2.0D-11, r^2= 3.9D-01 + MO Center= 8.9D-09, -8.6D-09, -8.5D-12, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 16.216039 1 Cs s 23 -14.489799 1 Cs s @@ -4090,119 +4096,119 @@ task dft 25 -4.253142 1 Cs s 20 3.393804 1 Cs s 26 2.223983 1 Cs s 27 -1.281995 1 Cs s 19 -0.739553 1 Cs s 28 0.741913 1 Cs s - + Vector 130 Occ=0.000000D+00 E= 2.451735D+01 - MO Center= -2.4D-13, -1.3D-12, 6.9D-12, r^2= 3.1D-01 + MO Center= -4.4D-09, 6.0D-09, -6.1D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.738083 1 Cs pz 76 -7.400236 1 Cs pz - 79 4.371670 1 Cs pz 70 -4.217442 1 Cs pz - 82 -1.948497 1 Cs pz 72 -1.536136 1 Cs py - 75 1.469068 1 Cs py 85 0.994278 1 Cs pz - 67 0.895653 1 Cs pz 78 -0.867848 1 Cs py - + 73 -5.153776 1 Cs pz 76 4.928761 1 Cs pz + 72 4.826678 1 Cs py 75 -4.615943 1 Cs py + 71 -3.526878 1 Cs px 74 3.372893 1 Cs px + 79 -2.911652 1 Cs pz 70 2.808933 1 Cs pz + 78 2.726856 1 Cs py 69 -2.630656 1 Cs py + Vector 131 Occ=0.000000D+00 E= 2.451735D+01 - MO Center= -5.0D-11, 2.2D-12, -1.2D-12, r^2= 3.1D-01 + MO Center= 8.6D-10, 4.2D-09, 3.2D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 7.883543 1 Cs px 74 -7.539345 1 Cs px - 77 4.453848 1 Cs px 68 -4.296721 1 Cs px - 80 -1.985125 1 Cs px 83 1.012968 1 Cs px - 65 0.912490 1 Cs px 86 -0.547500 1 Cs px - 62 -0.471513 1 Cs px 59 0.368430 1 Cs px - + 72 6.145573 1 Cs py 75 -5.877255 1 Cs py + 73 4.712159 1 Cs pz 76 -4.506425 1 Cs pz + 78 3.471973 1 Cs py 69 -3.349486 1 Cs py + 79 2.662158 1 Cs pz 70 -2.568241 1 Cs pz + 81 -1.547493 1 Cs py 71 1.524659 1 Cs px + Vector 132 Occ=0.000000D+00 E= 2.451735D+01 - MO Center= 2.7D-12, 7.1D-11, 1.4D-11, r^2= 3.1D-01 + MO Center= -5.8D-09, -7.6D-10, 3.1D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 7.734561 1 Cs py 75 -7.396868 1 Cs py - 78 4.369680 1 Cs py 69 -4.215523 1 Cs py - 81 -1.947610 1 Cs py 73 1.544752 1 Cs pz - 76 -1.477308 1 Cs pz 84 0.993825 1 Cs py - 66 0.895246 1 Cs py 79 0.872716 1 Cs pz - + 71 6.894464 1 Cs px 74 -6.593450 1 Cs px + 77 3.895063 1 Cs px 68 -3.757650 1 Cs px + 73 -3.678484 1 Cs pz 76 3.517880 1 Cs pz + 79 -2.078178 1 Cs pz 70 2.004863 1 Cs pz + 80 -1.736069 1 Cs px 72 1.110050 1 Cs py + Vector 133 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= -1.2D-13, 2.1D-13, -5.0D-14, r^2= 1.3D-01 + MO Center= -6.2D-12, 1.8D-11, -3.5D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 138 -2.883512 1 Cs d -2 133 2.829862 1 Cs d -2 - 139 -1.909270 1 Cs d -1 134 1.873747 1 Cs d -1 - 141 -1.865111 1 Cs d 1 143 1.844187 1 Cs d -2 - 136 1.830410 1 Cs d 1 142 -1.388663 1 Cs d 2 - 137 1.362826 1 Cs d 2 128 -1.229259 1 Cs d -2 - + 138 -2.447882 1 Cs d -2 133 2.402337 1 Cs d -2 + 141 -2.358310 1 Cs d 1 136 2.314432 1 Cs d 1 + 139 2.049489 1 Cs d -1 134 -2.011357 1 Cs d -1 + 142 1.559455 1 Cs d 2 143 1.565574 1 Cs d -2 + 137 -1.530440 1 Cs d 2 146 1.508288 1 Cs d 1 + Vector 134 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= -9.7D-14, 1.7D-13, 2.4D-14, r^2= 1.3D-01 + MO Center= -7.7D-13, 7.5D-11, -3.6D-11, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -3.474978 1 Cs d 2 137 3.410324 1 Cs d 2 - 147 2.222467 1 Cs d 2 139 1.703539 1 Cs d -1 - 134 -1.671844 1 Cs d -1 132 -1.481405 1 Cs d 2 - 140 1.156218 1 Cs d 0 135 -1.134706 1 Cs d 0 - 144 -1.089520 1 Cs d -1 141 -1.060028 1 Cs d 1 - + 138 -2.982807 1 Cs d -2 133 2.927310 1 Cs d -2 + 141 2.264809 1 Cs d 1 136 -2.222671 1 Cs d 1 + 143 1.907693 1 Cs d -2 140 1.891951 1 Cs d 0 + 135 -1.856750 1 Cs d 0 146 -1.448488 1 Cs d 1 + 128 -1.271589 1 Cs d -2 145 -1.210021 1 Cs d 0 + Vector 135 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= -6.5D-14, 1.5D-13, -4.9D-14, r^2= 1.3D-01 + MO Center= -4.7D-10, 1.8D-09, 1.4D-09, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 141 -3.276716 1 Cs d 1 136 3.215750 1 Cs d 1 - 146 2.095666 1 Cs d 1 142 1.951081 1 Cs d 2 - 137 -1.914780 1 Cs d 2 139 1.898912 1 Cs d -1 - 134 -1.863582 1 Cs d -1 131 -1.396884 1 Cs d 1 - 147 -1.247839 1 Cs d 2 144 -1.214474 1 Cs d -1 - + 140 -3.383194 1 Cs d 0 135 3.320247 1 Cs d 0 + 145 2.163765 1 Cs d 0 142 -1.885258 1 Cs d 2 + 137 1.850181 1 Cs d 2 138 -1.714594 1 Cs d -2 + 133 1.682693 1 Cs d -2 130 -1.442276 1 Cs d 0 + 147 1.205741 1 Cs d 2 143 1.096591 1 Cs d -2 + Vector 136 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= -4.9D-14, 1.6D-13, 1.8D-14, r^2= 1.3D-01 + MO Center= 4.1D-11, 2.3D-11, -2.0D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 138 -2.761669 1 Cs d -2 133 2.710287 1 Cs d -2 - 140 2.631097 1 Cs d 0 135 -2.582144 1 Cs d 0 - 143 1.766261 1 Cs d -2 145 -1.682752 1 Cs d 0 - 139 1.340678 1 Cs d -1 134 -1.315733 1 Cs d -1 - 141 1.279944 1 Cs d 1 136 -1.256130 1 Cs d 1 - + 142 -3.486894 1 Cs d 2 137 3.422018 1 Cs d 2 + 147 2.230088 1 Cs d 2 140 1.681493 1 Cs d 0 + 135 -1.650208 1 Cs d 0 132 -1.486485 1 Cs d 2 + 141 -1.316867 1 Cs d 1 136 1.292366 1 Cs d 1 + 139 1.212439 1 Cs d -1 134 -1.189881 1 Cs d -1 + Vector 137 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= -9.8D-14, 1.9D-13, -2.7D-14, r^2= 1.3D-01 + MO Center= -1.1D-11, 1.2D-11, 1.1D-11, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 -3.013758 1 Cs d 0 135 2.957685 1 Cs d 0 - 139 2.497932 1 Cs d -1 134 -2.451457 1 Cs d -1 - 145 1.927488 1 Cs d 0 144 -1.597585 1 Cs d -1 - 130 -1.284784 1 Cs d 0 138 -1.216729 1 Cs d -2 - 133 1.194091 1 Cs d -2 141 1.101311 1 Cs d 1 - + 139 -3.434139 1 Cs d -1 134 3.370245 1 Cs d -1 + 141 -2.388022 1 Cs d 1 136 2.343591 1 Cs d 1 + 144 2.196348 1 Cs d -1 146 1.527290 1 Cs d 1 + 129 -1.463995 1 Cs d -1 149 -1.041198 1 Cs d -1 + 131 -1.018029 1 Cs d 1 151 -0.724025 1 Cs d 1 + Vector 138 Occ=0.000000D+00 E= 7.404160D+01 - MO Center= -1.1D-12, -1.7D-12, -2.0D-13, r^2= 1.1D-01 + MO Center= 4.9D-10, -1.8D-09, -1.3D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.380127 1 Cs py 72 -7.241404 1 Cs py - 66 -5.633330 1 Cs py 68 5.204001 1 Cs px - 71 -4.496862 1 Cs px 75 4.372455 1 Cs py - 65 -3.498259 1 Cs px 74 2.715265 1 Cs px - 78 -2.076657 1 Cs py 63 1.710501 1 Cs py - + 70 6.699378 1 Cs pz 73 -5.789042 1 Cs pz + 69 -5.664561 1 Cs py 72 4.894840 1 Cs py + 68 4.610843 1 Cs px 67 -4.503489 1 Cs pz + 71 -3.984305 1 Cs px 66 3.807859 1 Cs py + 76 3.495500 1 Cs pz 65 -3.099524 1 Cs px + Vector 139 Occ=0.000000D+00 E= 7.404160D+01 - MO Center= 1.5D-12, -7.1D-13, -1.5D-12, r^2= 1.1D-01 + MO Center= -9.2D-12, 1.4D-11, 1.1D-11, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 -6.846356 1 Cs pz 68 6.412940 1 Cs px - 73 5.916048 1 Cs pz 71 -5.541526 1 Cs px - 67 4.602291 1 Cs pz 65 -4.310938 1 Cs px - 76 -3.572188 1 Cs pz 74 3.346047 1 Cs px - 69 -3.198500 1 Cs py 72 2.763876 1 Cs py - + 69 8.012911 1 Cs py 72 -6.924088 1 Cs py + 70 5.558491 1 Cs pz 66 -5.386479 1 Cs py + 73 -4.803183 1 Cs pz 75 4.180855 1 Cs py + 67 -3.736556 1 Cs pz 76 2.900225 1 Cs pz + 78 -1.985659 1 Cs py 68 1.767832 1 Cs px + Vector 140 Occ=0.000000D+00 E= 7.404160D+01 - MO Center= 5.1D-13, -3.8D-13, 6.6D-13, r^2= 1.1D-01 + MO Center= 4.9D-10, 1.4D-10, -3.0D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 7.101799 1 Cs pz 73 -6.136781 1 Cs pz - 68 5.479176 1 Cs px 67 -4.774006 1 Cs pz - 71 -4.734646 1 Cs px 69 -4.215670 1 Cs py - 76 3.705469 1 Cs pz 65 -3.683239 1 Cs px - 72 3.642829 1 Cs py 74 2.858841 1 Cs px - + 68 8.593235 1 Cs px 71 -7.425555 1 Cs px + 65 -5.776587 1 Cs px 70 -4.738176 1 Cs pz + 74 4.483648 1 Cs px 73 4.094335 1 Cs pz + 67 3.185120 1 Cs pz 76 -2.472214 1 Cs pz + 77 -2.129467 1 Cs px 62 1.754000 1 Cs px + Vector 141 Occ=0.000000D+00 E= 8.362034D+01 - MO Center= -1.2D-12, 3.2D-12, 1.2D-12, r^2= 1.2D-01 + MO Center= -8.9D-10, -3.2D-11, 3.8D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 19.002414 1 Cs s 20 -15.744601 1 Cs s @@ -4210,89 +4216,89 @@ task dft 19 7.210226 1 Cs s 24 -4.609878 1 Cs s 25 2.116245 1 Cs s 18 -1.505481 1 Cs s 26 -1.106353 1 Cs s 27 0.643946 1 Cs s - + Vector 142 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= -1.1D-14, 1.9D-14, -6.4D-15, r^2= 5.3D-02 + MO Center= -3.7D-11, 1.3D-10, -4.5D-11, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 2.957957 1 Cs d 2 137 -2.815813 1 Cs d 2 - 128 -2.190366 1 Cs d -2 133 2.085109 1 Cs d -2 - 131 -2.029066 1 Cs d 1 136 1.931559 1 Cs d 1 - 142 1.854092 1 Cs d 2 127 -1.586358 1 Cs d 2 - 129 1.414224 1 Cs d -1 138 -1.372954 1 Cs d -2 - + 128 2.909911 1 Cs d -2 133 -2.770076 1 Cs d -2 + 129 -2.086259 1 Cs d -1 132 -2.079449 1 Cs d 2 + 134 1.986004 1 Cs d -1 137 1.979522 1 Cs d 2 + 138 1.823976 1 Cs d -2 131 1.744121 1 Cs d 1 + 136 -1.660308 1 Cs d 1 123 -1.560591 1 Cs d -2 + Vector 143 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= -1.1D-14, 2.1D-14, -2.3D-15, r^2= 5.3D-02 + MO Center= -1.5D-12, -1.1D-12, -3.1D-13, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 3.083878 1 Cs d -2 133 -2.935683 1 Cs d -2 - 129 2.451336 1 Cs d -1 134 -2.333537 1 Cs d -1 - 138 1.933021 1 Cs d -2 123 -1.653889 1 Cs d -2 - 130 1.626001 1 Cs d 0 135 -1.547863 1 Cs d 0 - 139 1.536534 1 Cs d -1 124 -1.314656 1 Cs d -1 - + 130 -2.699222 1 Cs d 0 128 2.581882 1 Cs d -2 + 135 2.569511 1 Cs d 0 133 -2.457810 1 Cs d -2 + 131 -2.311571 1 Cs d 1 136 2.200489 1 Cs d 1 + 140 -1.691913 1 Cs d 0 138 1.618362 1 Cs d -2 + 125 1.447598 1 Cs d 0 141 -1.448927 1 Cs d 1 + Vector 144 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= -8.0D-15, 2.0D-14, 1.5D-15, r^2= 5.3D-02 + MO Center= -8.2D-13, 2.4D-12, 2.1D-12, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 3.326358 1 Cs d 2 137 -3.166511 1 Cs d 2 - 131 2.184972 1 Cs d 1 136 -2.079973 1 Cs d 1 - 142 2.085011 1 Cs d 2 127 -1.783932 1 Cs d 2 - 129 -1.597252 1 Cs d -1 134 1.520496 1 Cs d -1 - 141 1.369573 1 Cs d 1 128 1.333351 1 Cs d -2 - + 130 3.566221 1 Cs d 0 135 -3.394847 1 Cs d 0 + 140 2.235360 1 Cs d 0 125 -1.912570 1 Cs d 0 + 128 1.760999 1 Cs d -2 131 -1.686551 1 Cs d 1 + 133 -1.676375 1 Cs d -2 136 1.605504 1 Cs d 1 + 132 1.233403 1 Cs d 2 145 -1.191348 1 Cs d 0 + Vector 145 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= -1.2D-14, 1.9D-14, 1.1D-15, r^2= 5.3D-02 + MO Center= 1.4D-12, 2.7D-12, 3.1D-12, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.077806 1 Cs d 1 129 2.942287 1 Cs d -1 - 136 -2.929902 1 Cs d 1 134 -2.800896 1 Cs d -1 - 141 1.929215 1 Cs d 1 139 1.844269 1 Cs d -1 - 126 -1.650633 1 Cs d 1 124 -1.577954 1 Cs d -1 - 128 -1.329156 1 Cs d -2 133 1.265284 1 Cs d -2 - + 129 3.843183 1 Cs d -1 134 -3.658500 1 Cs d -1 + 139 2.408964 1 Cs d -1 124 -2.061106 1 Cs d -1 + 132 -2.051151 1 Cs d 2 137 1.952583 1 Cs d 2 + 142 -1.285692 1 Cs d 2 144 -1.283871 1 Cs d -1 + 127 1.100036 1 Cs d 2 128 0.870501 1 Cs d -2 + Vector 146 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= -5.1D-15, 1.6D-14, -5.0D-15, r^2= 5.3D-02 + MO Center= -4.9D-11, -6.7D-12, 2.4D-11, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 4.073326 1 Cs d 0 135 -3.877583 1 Cs d 0 - 140 2.553221 1 Cs d 0 125 -2.184532 1 Cs d 0 - 128 -1.549880 1 Cs d -2 133 1.475401 1 Cs d -2 - 145 -1.360754 1 Cs d 0 129 -1.018469 1 Cs d -1 - 134 0.969527 1 Cs d -1 138 -0.971488 1 Cs d -2 - + 132 3.077527 1 Cs d 2 131 2.932170 1 Cs d 1 + 137 -2.929637 1 Cs d 2 136 -2.791265 1 Cs d 1 + 142 1.929040 1 Cs d 2 141 1.837928 1 Cs d 1 + 127 -1.650483 1 Cs d 2 126 -1.572528 1 Cs d 1 + 128 1.123400 1 Cs d -2 133 -1.069415 1 Cs d -2 + Vector 147 Occ=0.000000D+00 E= 2.059261D+02 - MO Center= 2.1D-14, -1.3D-14, -1.3D-14, r^2= 4.1D-02 + MO Center= -1.2D-11, -1.0D-11, 1.0D-11, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 6.987511 1 Cs px 68 -5.968201 1 Cs px - 62 -5.556121 1 Cs px 66 -4.998840 1 Cs py - 67 -4.543388 1 Cs pz 69 4.269629 1 Cs py - 63 3.974829 1 Cs py 70 3.880616 1 Cs pz - 71 3.848263 1 Cs px 64 3.612676 1 Cs pz - + 67 6.678330 1 Cs pz 70 -5.704122 1 Cs pz + 66 -5.429346 1 Cs py 64 -5.310276 1 Cs pz + 69 4.637335 1 Cs py 65 4.514220 1 Cs px + 63 4.317146 1 Cs py 68 -3.855704 1 Cs px + 73 3.677987 1 Cs pz 62 -3.589484 1 Cs px + Vector 148 Occ=0.000000D+00 E= 2.059261D+02 - MO Center= 5.9D-16, 2.2D-15, -6.6D-16, r^2= 4.1D-02 + MO Center= -7.8D-12, 2.0D-11, -8.9D-12, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 8.252464 1 Cs pz 70 -7.048628 1 Cs pz - 64 -6.561949 1 Cs pz 66 -4.737757 1 Cs py - 73 4.544917 1 Cs pz 69 4.046632 1 Cs py - 63 3.767229 1 Cs py 61 2.701354 1 Cs pz - 72 -2.609246 1 Cs py 76 -2.416480 1 Cs pz - + 66 7.968858 1 Cs py 69 -6.806393 1 Cs py + 63 -6.336440 1 Cs py 67 5.266939 1 Cs pz + 70 -4.498619 1 Cs pz 72 4.388725 1 Cs py + 64 -4.188008 1 Cs pz 73 2.900685 1 Cs pz + 60 2.608519 1 Cs py 75 -2.333434 1 Cs py + Vector 149 Occ=0.000000D+00 E= 2.059261D+02 - MO Center= -2.1D-15, -1.3D-15, -8.8D-16, r^2= 4.1D-02 + MO Center= 6.0D-11, -1.3D-10, 4.7D-11, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.857211 1 Cs py 65 6.459427 1 Cs px - 69 -5.856908 1 Cs py 68 -5.517151 1 Cs px - 63 -5.452513 1 Cs py 62 -5.136215 1 Cs px - 72 3.776503 1 Cs py 71 3.557429 1 Cs px - 67 2.389674 1 Cs pz 60 2.244633 1 Cs py - + 65 8.418144 1 Cs px 68 -7.190139 1 Cs px + 62 -6.693690 1 Cs px 67 -4.702695 1 Cs pz + 71 4.636163 1 Cs px 70 4.016685 1 Cs pz + 64 3.739349 1 Cs pz 59 2.755588 1 Cs px + 73 -2.589937 1 Cs pz 74 -2.464994 1 Cs px + Vector 150 Occ=0.000000D+00 E= 2.678349D+02 - MO Center= -7.8D-14, 7.1D-14, 4.4D-14, r^2= 3.9D-02 + MO Center= -9.7D-12, 7.8D-13, -3.2D-12, r^2= 3.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -17.605365 1 Cs s 19 16.751862 1 Cs s @@ -4300,139 +4306,139 @@ task dft 22 -8.744460 1 Cs s 23 4.852667 1 Cs s 17 2.789018 1 Cs s 24 -2.381780 1 Cs s 25 1.100044 1 Cs s 16 -0.600706 1 Cs s - + Vector 151 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= -2.0D-15, 2.4D-15, -7.7D-16, r^2= 2.1D-02 + MO Center= 1.7D-11, -5.3D-11, 2.9D-11, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.426923 1 Cs d 2 132 -3.111923 1 Cs d 2 - 126 -2.495547 1 Cs d 1 131 2.266159 1 Cs d 1 - 122 -2.131819 1 Cs d 2 137 2.138287 1 Cs d 2 - 121 1.552429 1 Cs d 1 136 -1.557139 1 Cs d 1 - 142 -1.248008 1 Cs d 2 141 0.908822 1 Cs d 1 - + 123 2.685447 1 Cs d -2 128 -2.438602 1 Cs d -2 + 127 -2.231855 1 Cs d 2 132 2.026704 1 Cs d 2 + 124 -1.878650 1 Cs d -1 129 1.705966 1 Cs d -1 + 118 -1.670561 1 Cs d -2 133 1.675630 1 Cs d -2 + 126 1.595337 1 Cs d 1 131 -1.448695 1 Cs d 1 + Vector 152 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= -2.0D-15, 2.2D-15, 3.0D-16, r^2= 2.1D-02 + MO Center= 2.1D-11, -4.8D-12, 2.3D-11, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 2.957915 1 Cs d 1 131 -2.686026 1 Cs d 1 - 127 2.345141 1 Cs d 2 132 -2.129577 1 Cs d 2 - 121 -1.840058 1 Cs d 1 136 1.845641 1 Cs d 1 - 123 -1.728626 1 Cs d -2 128 1.569732 1 Cs d -2 - 122 -1.458864 1 Cs d 2 137 1.463290 1 Cs d 2 - + 124 3.798311 1 Cs d -1 129 -3.449173 1 Cs d -1 + 119 -2.362852 1 Cs d -1 134 2.370020 1 Cs d -1 + 127 -1.563278 1 Cs d 2 132 1.419582 1 Cs d 2 + 139 -1.383259 1 Cs d -1 123 0.995172 1 Cs d -2 + 122 0.972483 1 Cs d 2 137 -0.975433 1 Cs d 2 + Vector 153 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= -6.4D-16, 2.7D-15, -2.4D-16, r^2= 2.1D-02 + MO Center= 1.1D-11, 8.8D-12, -8.5D-12, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 4.217275 1 Cs d -1 129 -3.829626 1 Cs d -1 - 119 -2.623480 1 Cs d -1 134 2.631440 1 Cs d -1 - 139 -1.535836 1 Cs d -1 144 0.798756 1 Cs d -1 - 127 -0.622859 1 Cs d 2 132 0.565607 1 Cs d 2 - 125 0.448314 1 Cs d 0 130 -0.407106 1 Cs d 0 - + 123 2.563837 1 Cs d -2 125 -2.492003 1 Cs d 0 + 128 -2.328171 1 Cs d -2 130 2.262940 1 Cs d 0 + 126 -2.115355 1 Cs d 1 131 1.920913 1 Cs d 1 + 118 -1.594911 1 Cs d -2 133 1.599750 1 Cs d -2 + 120 1.550224 1 Cs d 0 135 -1.554927 1 Cs d 0 + Vector 154 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= -8.3D-16, 2.0D-15, -8.1D-16, r^2= 2.1D-02 + MO Center= -1.3D-13, 3.5D-13, 3.5D-13, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 3.145078 1 Cs d -2 128 -2.855985 1 Cs d -2 - 125 -2.746685 1 Cs d 0 130 2.494212 1 Cs d 0 - 118 -1.956489 1 Cs d -2 133 1.962425 1 Cs d -2 - 120 1.708656 1 Cs d 0 135 -1.713840 1 Cs d 0 - 138 -1.145367 1 Cs d -2 140 1.000281 1 Cs d 0 - + 125 3.451506 1 Cs d 0 130 -3.134246 1 Cs d 0 + 120 -2.147111 1 Cs d 0 135 2.153625 1 Cs d 0 + 126 -1.809137 1 Cs d 1 131 1.642843 1 Cs d 1 + 123 1.535021 1 Cs d -2 128 -1.393923 1 Cs d -2 + 140 -1.256961 1 Cs d 0 121 1.125427 1 Cs d 1 + Vector 155 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= -1.8D-15, 3.1D-15, -4.6D-16, r^2= 2.1D-02 + MO Center= 1.4D-11, 1.1D-13, -9.4D-12, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 3.145036 1 Cs d 0 130 -2.855946 1 Cs d 0 - 123 2.288502 1 Cs d -2 128 -2.078145 1 Cs d -2 - 120 -1.956462 1 Cs d 0 135 1.962398 1 Cs d 0 - 126 1.580966 1 Cs d 1 131 -1.435645 1 Cs d 1 - 118 -1.423630 1 Cs d -2 133 1.427950 1 Cs d -2 - + 127 3.036471 1 Cs d 2 126 2.771702 1 Cs d 1 + 132 -2.757361 1 Cs d 2 131 -2.516929 1 Cs d 1 + 122 -1.888927 1 Cs d 2 137 1.894658 1 Cs d 2 + 121 -1.724219 1 Cs d 1 136 1.729450 1 Cs d 1 + 123 1.159096 1 Cs d -2 142 -1.105814 1 Cs d 2 + Vector 156 Occ=0.000000D+00 E= 5.384165D+02 - MO Center= 1.3D-15, 8.4D-16, 6.2D-16, r^2= 1.6D-02 + MO Center= 6.6D-12, 4.0D-12, -2.3D-11, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 6.129650 1 Cs px 59 -5.478612 1 Cs px - 65 -5.003308 1 Cs px 63 4.765898 1 Cs py - 60 -4.259706 1 Cs py 66 -3.890150 1 Cs py - 64 3.786324 1 Cs pz 68 3.515353 1 Cs px - 61 -3.384173 1 Cs pz 67 -3.090575 1 Cs pz - + 64 6.615060 1 Cs pz 61 -5.912466 1 Cs pz + 67 -5.399523 1 Cs pz 62 4.295754 1 Cs px + 59 -3.839497 1 Cs px 70 3.793736 1 Cs pz + 63 -3.522798 1 Cs py 65 -3.506397 1 Cs px + 60 3.148638 1 Cs py 66 2.875474 1 Cs py + Vector 157 Occ=0.000000D+00 E= 5.384165D+02 - MO Center= -4.2D-15, 2.0D-15, 5.2D-15, r^2= 1.6D-02 + MO Center= 4.1D-14, -1.8D-13, 2.1D-13, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 6.213460 1 Cs pz 61 -5.553521 1 Cs pz - 62 -5.571715 1 Cs px 67 -5.071718 1 Cs pz - 59 4.979936 1 Cs px 65 4.547896 1 Cs px - 70 3.563419 1 Cs pz 68 -3.195378 1 Cs px - 58 2.640668 1 Cs pz 56 -2.367932 1 Cs px - + 63 7.767840 1 Cs py 60 -6.942808 1 Cs py + 66 -6.340476 1 Cs py 69 4.454855 1 Cs py + 64 3.726044 1 Cs pz 61 -3.330296 1 Cs pz + 57 3.301266 1 Cs py 67 -3.041372 1 Cs pz + 72 -2.683524 1 Cs py 70 2.136886 1 Cs pz + Vector 158 Occ=0.000000D+00 E= 5.384165D+02 - MO Center= -1.1D-15, 4.6D-15, -3.0D-15, r^2= 1.6D-02 + MO Center= -3.2D-12, 8.1D-12, -4.9D-12, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 6.851082 1 Cs py 60 -6.123420 1 Cs py - 66 -5.592175 1 Cs py 64 -4.656103 1 Cs pz - 61 4.161573 1 Cs pz 69 3.929095 1 Cs py - 67 3.800530 1 Cs pz 57 2.911651 1 Cs py - 70 -2.670275 1 Cs pz 62 -2.450718 1 Cs px - + 62 7.467880 1 Cs px 59 -6.674707 1 Cs px + 65 -6.095634 1 Cs px 68 4.282828 1 Cs px + 64 -4.120705 1 Cs pz 61 3.683040 1 Cs pz + 67 3.363513 1 Cs pz 56 3.173785 1 Cs px + 71 -2.579898 1 Cs px 70 -2.363224 1 Cs pz + Vector 159 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -4.0D-16, 4.3D-16, 8.2D-18, r^2= 8.6D-03 + MO Center= -8.4D-14, -3.1D-14, 2.5D-14, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 2.628649 1 Cs d -2 123 -2.292509 1 Cs d -2 - 122 2.064364 1 Cs d 2 113 -1.825129 1 Cs d -2 - 127 -1.800382 1 Cs d 2 121 1.752505 1 Cs d 1 - 128 1.615284 1 Cs d -2 126 -1.528402 1 Cs d 1 - 117 -1.433333 1 Cs d 2 132 1.268535 1 Cs d 2 - + 122 -2.236212 1 Cs d 2 121 2.155141 1 Cs d 1 + 127 1.950255 1 Cs d 2 126 -1.879551 1 Cs d 1 + 117 1.552651 1 Cs d 2 116 -1.496362 1 Cs d 1 + 119 -1.471157 1 Cs d -1 118 1.411361 1 Cs d -2 + 132 -1.374135 1 Cs d 2 131 1.324317 1 Cs d 1 + Vector 160 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -5.4D-16, 3.5D-16, -1.6D-16, r^2= 8.6D-03 + MO Center= -5.2D-12, -1.6D-11, 8.0D-12, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 2.694203 1 Cs d 1 126 -2.349680 1 Cs d 1 - 122 -2.248726 1 Cs d 2 127 1.961169 1 Cs d 2 - 116 -1.870644 1 Cs d 1 131 1.655566 1 Cs d 1 - 117 1.561340 1 Cs d 2 132 -1.381824 1 Cs d 2 - 119 1.256384 1 Cs d -1 124 -1.095723 1 Cs d -1 - + 118 2.691139 1 Cs d -2 123 -2.347008 1 Cs d -2 + 121 -1.931925 1 Cs d 1 113 -1.868517 1 Cs d -2 + 126 1.684879 1 Cs d 1 128 1.653684 1 Cs d -2 + 120 -1.422552 1 Cs d 0 116 1.341378 1 Cs d 1 + 125 1.240643 1 Cs d 0 131 -1.187153 1 Cs d 1 + Vector 161 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -2.9D-16, 4.1D-16, 1.5D-16, r^2= 8.6D-03 + MO Center= -1.2D-13, 1.7D-14, 5.6D-15, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 2.705674 1 Cs d -2 123 -2.359684 1 Cs d -2 - 122 -1.944228 1 Cs d 2 113 -1.878608 1 Cs d -2 - 121 -1.720468 1 Cs d 1 127 1.695608 1 Cs d 2 - 128 1.662615 1 Cs d -2 126 1.500463 1 Cs d 1 - 117 1.349920 1 Cs d 2 116 1.194559 1 Cs d 1 - + 121 2.320559 1 Cs d 1 126 -2.023816 1 Cs d 1 + 122 1.952887 1 Cs d 2 127 -1.703160 1 Cs d 2 + 116 -1.611215 1 Cs d 1 118 1.524440 1 Cs d -2 + 131 1.425965 1 Cs d 1 117 -1.355932 1 Cs d 2 + 123 -1.329502 1 Cs d -2 120 -1.272789 1 Cs d 0 + Vector 162 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -1.0D-16, 4.8D-16, -2.3D-16, r^2= 8.6D-03 + MO Center= 4.6D-13, 2.0D-12, 6.7D-12, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 3.518365 1 Cs d -1 124 -3.068452 1 Cs d -1 - 114 -2.442878 1 Cs d -1 129 2.162008 1 Cs d -1 - 134 -1.372627 1 Cs d -1 122 1.186219 1 Cs d 2 - 127 -1.034530 1 Cs d 2 117 -0.823618 1 Cs d 2 - 139 0.792937 1 Cs d -1 121 -0.753183 1 Cs d 1 - + 120 3.075915 1 Cs d 0 125 -2.682581 1 Cs d 0 + 115 -2.135675 1 Cs d 0 130 1.890126 1 Cs d 0 + 119 1.877672 1 Cs d -1 124 -1.637564 1 Cs d -1 + 114 -1.303709 1 Cs d -1 135 -1.200013 1 Cs d 0 + 129 1.153815 1 Cs d -1 118 1.142673 1 Cs d -2 + Vector 163 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -2.3D-16, 3.7D-16, -2.0D-16, r^2= 8.6D-03 + MO Center= -6.5D-14, 1.2D-13, 6.4D-14, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 3.664321 1 Cs d 0 125 -3.195744 1 Cs d 0 - 115 -2.544218 1 Cs d 0 130 2.251696 1 Cs d 0 - 135 -1.429569 1 Cs d 0 140 0.825831 1 Cs d 0 - 121 -0.805223 1 Cs d 1 126 0.702255 1 Cs d 1 - 116 0.559084 1 Cs d 1 119 -0.514068 1 Cs d -1 - + 119 2.667027 1 Cs d -1 124 -2.325980 1 Cs d -1 + 122 -2.098004 1 Cs d 2 114 -1.851776 1 Cs d -1 + 127 1.829721 1 Cs d 2 129 1.638867 1 Cs d -1 + 117 1.456690 1 Cs d 2 132 -1.289207 1 Cs d 2 + 118 -1.281364 1 Cs d -2 123 1.117509 1 Cs d -2 + Vector 164 Occ=0.000000D+00 E= 8.081393D+02 - MO Center= -7.2D-16, -6.2D-15, -2.2D-16, r^2= 1.3D-02 + MO Center= -8.8D-13, 7.3D-14, -1.2D-13, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 14.733796 1 Cs s 19 -14.161443 1 Cs s @@ -4440,89 +4446,89 @@ task dft 21 -7.592922 1 Cs s 22 4.663136 1 Cs s 16 3.906575 1 Cs s 23 -2.584041 1 Cs s 24 1.278386 1 Cs s 15 -0.700181 1 Cs s - + Vector 165 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= 2.5D-16, 2.5D-15, -1.4D-15, r^2= 6.1D-03 + MO Center= -1.4D-12, -2.0D-12, -7.2D-12, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -6.276751 1 Cs py 57 5.831243 1 Cs py - 63 5.065519 1 Cs py 66 -3.608442 1 Cs py - 61 3.471043 1 Cs pz 58 -3.224676 1 Cs pz - 54 -3.090108 1 Cs py 64 -2.801231 1 Cs pz - 69 2.445042 1 Cs py 67 1.995468 1 Cs pz - + 61 -4.971364 1 Cs pz 58 4.618509 1 Cs pz + 59 -4.429703 1 Cs px 56 4.115293 1 Cs px + 64 4.012034 1 Cs pz 62 3.574897 1 Cs px + 67 -2.857988 1 Cs pz 60 -2.677524 1 Cs py + 65 -2.546592 1 Cs px 57 2.487480 1 Cs py + Vector 166 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= -8.0D-16, -4.1D-16, -4.1D-16, r^2= 6.1D-03 + MO Center= -5.7D-15, -1.4D-14, -7.0D-14, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 -5.659014 1 Cs px 56 5.257351 1 Cs px - 62 4.566987 1 Cs px 61 -3.952426 1 Cs pz - 58 3.671892 1 Cs pz 65 -3.253311 1 Cs px - 64 3.189721 1 Cs pz 53 -2.785990 1 Cs px - 67 -2.272210 1 Cs pz 68 2.204409 1 Cs px - + 61 -5.159953 1 Cs pz 58 4.793712 1 Cs pz + 64 4.164230 1 Cs pz 59 3.948835 1 Cs px + 56 -3.668556 1 Cs px 62 -3.186823 1 Cs px + 60 3.047532 1 Cs py 67 -2.966406 1 Cs pz + 57 -2.831226 1 Cs py 55 -2.540297 1 Cs pz + Vector 167 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= -4.9D-16, 3.8D-16, 9.2D-16, r^2= 6.1D-03 + MO Center= 9.5D-15, -8.7D-14, -4.2D-14, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -4.882219 1 Cs pz 58 4.535690 1 Cs pz - 59 4.406961 1 Cs px 56 -4.094166 1 Cs px - 64 3.940091 1 Cs pz 62 -3.556544 1 Cs px - 60 -2.872020 1 Cs py 67 -2.806739 1 Cs pz - 57 2.668171 1 Cs py 65 2.533518 1 Cs px - + 60 -5.920243 1 Cs py 57 5.500038 1 Cs py + 63 4.777806 1 Cs py 59 4.036125 1 Cs px + 56 -3.749650 1 Cs px 66 -3.403489 1 Cs py + 62 -3.257268 1 Cs px 54 -2.914595 1 Cs py + 65 2.320328 1 Cs px 69 2.306168 1 Cs py + Vector 168 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -1.5D-16, 5.3D-17, -7.1D-17, r^2= 3.5D-03 + MO Center= 3.8D-13, 4.7D-13, 8.2D-13, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 2.242184 1 Cs d 2 122 -1.866570 1 Cs d 2 - 115 -1.826633 1 Cs d 0 112 -1.726178 1 Cs d 2 - 120 1.520633 1 Cs d 0 110 1.406260 1 Cs d 0 - 127 1.333354 1 Cs d 2 125 -1.086240 1 Cs d 0 - 132 -0.892105 1 Cs d 2 116 -0.856792 1 Cs d 1 - + 115 2.454912 1 Cs d 0 120 -2.043662 1 Cs d 0 + 110 -1.889950 1 Cs d 0 116 -1.824808 1 Cs d 1 + 121 1.519113 1 Cs d 1 125 1.459857 1 Cs d 0 + 111 1.404855 1 Cs d 1 126 -1.085154 1 Cs d 1 + 130 -0.976744 1 Cs d 0 114 0.910871 1 Cs d -1 + Vector 169 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -1.9D-16, 1.6D-16, -2.0D-17, r^2= 3.5D-03 + MO Center= -6.4D-14, 5.6D-15, 1.1D-14, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 2.364266 1 Cs d -2 118 -1.968201 1 Cs d -2 - 108 -1.820165 1 Cs d -2 116 -1.646942 1 Cs d 1 - 123 1.405953 1 Cs d -2 121 1.371044 1 Cs d 1 - 111 1.267923 1 Cs d 1 115 1.043786 1 Cs d 0 - 126 -0.979383 1 Cs d 1 117 0.965415 1 Cs d 2 - + 117 1.965176 1 Cs d 2 113 1.904538 1 Cs d -2 + 122 -1.635966 1 Cs d 2 118 -1.585486 1 Cs d -2 + 112 -1.512919 1 Cs d 2 108 -1.466236 1 Cs d -2 + 115 -1.283043 1 Cs d 0 127 1.168626 1 Cs d 2 + 116 -1.155959 1 Cs d 1 123 1.132567 1 Cs d -2 + Vector 170 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -4.8D-17, 1.9D-17, -9.4D-17, r^2= 3.5D-03 + MO Center= -1.3D-13, 4.9D-13, 3.3D-13, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 2.060288 1 Cs d 1 113 1.721896 1 Cs d -2 - 121 -1.715146 1 Cs d 1 111 -1.586143 1 Cs d 1 - 118 -1.433441 1 Cs d -2 108 -1.325627 1 Cs d -2 - 126 1.225187 1 Cs d 1 115 -1.099907 1 Cs d 0 - 114 -1.088376 1 Cs d -1 123 1.023956 1 Cs d -2 - + 114 2.950316 1 Cs d -1 119 -2.456074 1 Cs d -1 + 109 -2.271344 1 Cs d -1 124 1.754457 1 Cs d -1 + 129 -1.173852 1 Cs d -1 116 1.106014 1 Cs d 1 + 121 -0.920733 1 Cs d 1 111 -0.851481 1 Cs d 1 + 134 0.744711 1 Cs d -1 113 0.692064 1 Cs d -2 + Vector 171 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -3.2D-17, 2.1D-16, -3.7D-17, r^2= 3.5D-03 + MO Center= -6.9D-14, 3.0D-14, 6.5D-15, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 2.400232 1 Cs d -1 119 -1.998141 1 Cs d -1 - 109 -1.847854 1 Cs d -1 124 1.427340 1 Cs d -1 - 117 -1.394778 1 Cs d 2 115 -1.277615 1 Cs d 0 - 122 1.161123 1 Cs d 2 112 1.073790 1 Cs d 2 - 120 1.063587 1 Cs d 0 113 0.997403 1 Cs d -2 - + 113 2.522585 1 Cs d -2 118 -2.099998 1 Cs d -2 + 108 -1.942049 1 Cs d -2 123 1.500100 1 Cs d -2 + 117 -1.388933 1 Cs d 2 122 1.156257 1 Cs d 2 + 112 1.069291 1 Cs d 2 115 1.064148 1 Cs d 0 + 128 -1.003669 1 Cs d -2 120 -0.885880 1 Cs d 0 + Vector 172 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -2.9D-17, 1.7D-16, -1.9D-17, r^2= 3.5D-03 + MO Center= -3.2D-14, 2.2D-14, 3.6D-14, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 1.793142 1 Cs d 0 114 1.644965 1 Cs d -1 - 116 1.625525 1 Cs d 1 120 -1.492752 1 Cs d 0 - 110 -1.380477 1 Cs d 0 119 -1.369398 1 Cs d -1 - 121 -1.353214 1 Cs d 1 117 1.303555 1 Cs d 2 - 109 -1.266401 1 Cs d -1 111 -1.251434 1 Cs d 1 - + 117 2.096485 1 Cs d 2 116 2.030580 1 Cs d 1 + 122 -1.745278 1 Cs d 2 121 -1.690415 1 Cs d 1 + 112 -1.614009 1 Cs d 2 111 -1.563272 1 Cs d 1 + 115 1.265963 1 Cs d 0 127 1.246712 1 Cs d 2 + 126 1.207521 1 Cs d 1 120 -1.053887 1 Cs d 0 + Vector 173 Occ=0.000000D+00 E= 2.314349D+03 - MO Center= 2.8D-15, -1.8D-15, 4.6D-16, r^2= 4.5D-03 + MO Center= -1.3D-13, 4.0D-14, -3.6D-15, r^2= 4.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 11.767208 1 Cs s 18 -10.587862 1 Cs s @@ -4530,89 +4536,89 @@ task dft 20 -6.084162 1 Cs s 15 4.475548 1 Cs s 21 4.134142 1 Cs s 22 -2.552369 1 Cs s 23 1.425507 1 Cs s 14 -0.785135 1 Cs s - + Vector 174 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 9.3D-16, 2.8D-16, 5.3D-16, r^2= 2.3D-03 + MO Center= -2.9D-15, -6.6D-15, -6.5D-15, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 -4.504713 1 Cs px 53 4.361259 1 Cs px - 59 3.746021 1 Cs px 62 -2.766876 1 Cs px - 50 -2.550029 1 Cs px 58 -2.478692 1 Cs pz - 55 2.399757 1 Cs pz 61 2.061226 1 Cs pz - 65 1.937125 1 Cs px 57 -1.671357 1 Cs py - + 57 -4.274397 1 Cs py 54 4.138277 1 Cs py + 60 3.554495 1 Cs py 56 -2.855369 1 Cs px + 53 2.764438 1 Cs px 63 -2.625411 1 Cs py + 51 -2.419651 1 Cs py 59 2.374462 1 Cs px + 66 1.838084 1 Cs py 62 -1.753819 1 Cs px + Vector 175 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= -1.1D-17, 5.4D-17, 8.7D-17, r^2= 2.3D-03 + MO Center= -3.3D-13, 2.1D-13, -3.4D-13, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 -3.532751 1 Cs py 54 3.420249 1 Cs py - 60 2.937759 1 Cs py 56 2.899831 1 Cs px - 58 -2.887982 1 Cs pz 53 -2.807484 1 Cs px - 55 2.796013 1 Cs pz 59 -2.411436 1 Cs px - 61 2.401583 1 Cs pz 63 -2.169879 1 Cs py - + 58 -4.893953 1 Cs pz 55 4.738103 1 Cs pz + 61 4.069704 1 Cs pz 64 -3.005954 1 Cs pz + 52 -2.770370 1 Cs pz 56 2.261192 1 Cs px + 53 -2.189184 1 Cs px 67 2.104506 1 Cs pz + 59 -1.880358 1 Cs px 70 -1.433930 1 Cs pz + Vector 176 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 2.5D-17, -1.6D-16, 1.7D-16, r^2= 2.3D-03 + MO Center= 1.2D-14, -2.2D-14, -6.8D-15, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 3.839979 1 Cs pz 55 -3.717693 1 Cs pz - 57 -3.735776 1 Cs py 54 3.616809 1 Cs py - 61 -3.193242 1 Cs pz 60 3.106590 1 Cs py - 64 2.358584 1 Cs pz 63 -2.294581 1 Cs py - 52 2.173736 1 Cs pz 51 -2.114749 1 Cs py - + 56 -3.995456 1 Cs px 53 3.868219 1 Cs px + 59 3.322534 1 Cs px 57 3.285315 1 Cs py + 54 -3.180692 1 Cs py 60 -2.731996 1 Cs py + 62 -2.454081 1 Cs px 50 -2.261748 1 Cs px + 63 2.017899 1 Cs py 51 1.859752 1 Cs py + Vector 177 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -3.8D-17, 3.3D-17, -5.4D-17, r^2= 1.4D-03 + MO Center= -1.2D-15, 6.6D-15, -4.9D-15, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 2.005241 1 Cs d 1 106 -1.639379 1 Cs d 1 - 116 -1.575690 1 Cs d 1 112 -1.169291 1 Cs d 2 - 121 1.114994 1 Cs d 1 108 1.036545 1 Cs d -2 - 107 0.955950 1 Cs d 2 117 0.918813 1 Cs d 2 - 103 -0.847424 1 Cs d -2 113 -0.814503 1 Cs d -2 - + 109 2.338525 1 Cs d -1 104 -1.911854 1 Cs d -1 + 114 -1.837580 1 Cs d -1 119 1.300313 1 Cs d -1 + 112 1.171466 1 Cs d 2 107 -0.957728 1 Cs d 2 + 117 -0.920521 1 Cs d 2 124 -0.899887 1 Cs d -1 + 111 -0.656728 1 Cs d 1 122 0.651381 1 Cs d 2 + Vector 178 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -7.2D-17, 3.1D-17, -2.3D-17, r^2= 1.4D-03 + MO Center= -6.0D-15, 6.8D-15, 2.2D-15, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 2.464163 1 Cs d -2 103 -2.014569 1 Cs d -2 - 113 -1.936305 1 Cs d -2 118 1.370172 1 Cs d -2 - 123 -0.948234 1 Cs d -2 109 0.707289 1 Cs d -1 - 128 0.637959 1 Cs d -2 112 0.586600 1 Cs d 2 - 104 -0.578242 1 Cs d -1 114 -0.555778 1 Cs d -1 - + 108 1.745854 1 Cs d -2 112 -1.538752 1 Cs d 2 + 103 -1.427318 1 Cs d -2 113 -1.371868 1 Cs d -2 + 107 1.258002 1 Cs d 2 117 1.209130 1 Cs d 2 + 110 -1.187664 1 Cs d 0 105 0.970971 1 Cs d 0 + 118 0.970764 1 Cs d -2 115 0.933250 1 Cs d 0 + Vector 179 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -3.9D-17, 3.6D-17, 3.2D-17, r^2= 1.4D-03 + MO Center= 2.3D-13, 2.8D-13, -2.1D-13, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 2.257083 1 Cs d 2 107 -1.845271 1 Cs d 2 - 117 -1.773584 1 Cs d 2 109 -1.256506 1 Cs d -1 - 122 1.255028 1 Cs d 2 104 1.027253 1 Cs d -1 - 114 0.987345 1 Cs d -1 127 -0.868547 1 Cs d 2 - 111 0.854141 1 Cs d 1 106 -0.698300 1 Cs d 1 - + 112 1.622710 1 Cs d 2 108 1.493463 1 Cs d -2 + 111 1.394731 1 Cs d 1 107 -1.326642 1 Cs d 2 + 117 -1.275103 1 Cs d 2 103 -1.220976 1 Cs d -2 + 113 -1.173542 1 Cs d -2 106 -1.140258 1 Cs d 1 + 116 -1.095960 1 Cs d 1 122 0.902291 1 Cs d 2 + Vector 180 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -3.1D-17, 7.9D-17, -5.4D-18, r^2= 1.4D-03 + MO Center= -1.9D-14, 5.8D-15, 1.7D-15, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 2.188520 1 Cs d -1 104 -1.789219 1 Cs d -1 - 114 -1.719709 1 Cs d -1 119 1.216904 1 Cs d -1 - 111 1.184805 1 Cs d 1 106 -0.968634 1 Cs d 1 - 116 -0.931004 1 Cs d 1 124 -0.842164 1 Cs d -1 - 112 0.756382 1 Cs d 2 110 0.677108 1 Cs d 0 - + 111 1.747816 1 Cs d 1 110 1.648321 1 Cs d 0 + 106 -1.428922 1 Cs d 1 116 -1.373409 1 Cs d 1 + 105 -1.347580 1 Cs d 0 115 -1.295227 1 Cs d 0 + 112 -0.983630 1 Cs d 2 121 0.971855 1 Cs d 1 + 120 0.916532 1 Cs d 0 107 0.804164 1 Cs d 2 + Vector 181 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -4.5D-17, 2.2D-17, -7.7D-17, r^2= 1.4D-03 + MO Center= 1.4D-13, -2.4D-13, 8.4D-16, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 2.504563 1 Cs d 0 105 -2.047598 1 Cs d 0 - 115 -1.968051 1 Cs d 0 120 1.392637 1 Cs d 0 - 111 -0.983406 1 Cs d 1 125 -0.963780 1 Cs d 0 - 106 0.803980 1 Cs d 1 116 0.772746 1 Cs d 1 - 130 0.648418 1 Cs d 0 121 -0.546813 1 Cs d 1 - + 110 1.678118 1 Cs d 0 108 1.402101 1 Cs d -2 + 105 -1.371940 1 Cs d 0 111 -1.355211 1 Cs d 1 + 115 -1.318641 1 Cs d 0 103 -1.146284 1 Cs d -2 + 106 1.107949 1 Cs d 1 113 -1.101751 1 Cs d -2 + 116 1.064906 1 Cs d 1 120 0.933100 1 Cs d 0 + Vector 182 Occ=0.000000D+00 E= 6.303720D+03 - MO Center= -4.0D-16, -3.1D-16, -8.1D-16, r^2= 1.6D-03 + MO Center= -2.0D-14, 1.8D-14, -3.3D-15, r^2= 1.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -9.282164 1 Cs s 15 8.580986 1 Cs s @@ -4620,89 +4626,89 @@ task dft 19 4.663753 1 Cs s 14 -4.431753 1 Cs s 20 -3.399476 1 Cs s 21 2.326703 1 Cs s 22 -1.446395 1 Cs s 23 0.811815 1 Cs s - + Vector 183 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= 2.5D-16, -1.2D-17, -1.6D-16, r^2= 8.5D-04 + MO Center= -3.5D-14, -2.7D-14, 1.1D-15, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 3.209842 1 Cs px 53 -3.144154 1 Cs px - 56 2.645520 1 Cs px 52 -2.104433 1 Cs pz - 47 -2.093076 1 Cs px 59 -2.081557 1 Cs px - 55 2.061368 1 Cs pz 58 -1.734454 1 Cs pz - 62 1.532427 1 Cs px 49 1.372261 1 Cs pz - + 51 3.479669 1 Cs py 54 -3.408460 1 Cs py + 57 2.867910 1 Cs py 48 -2.269026 1 Cs py + 60 -2.256538 1 Cs py 63 1.661247 1 Cs py + 52 -1.365628 1 Cs pz 55 1.337681 1 Cs pz + 66 -1.174138 1 Cs py 58 -1.125537 1 Cs pz + Vector 184 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= 2.4D-17, -5.9D-17, 3.0D-17, r^2= 8.5D-04 + MO Center= -2.9D-16, -2.9D-16, -1.7D-16, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.986561 1 Cs py 54 -2.925444 1 Cs py - 57 2.461495 1 Cs py 52 -2.014216 1 Cs pz - 55 1.972996 1 Cs pz 48 -1.947480 1 Cs py - 60 -1.936762 1 Cs py 58 -1.660097 1 Cs pz - 63 1.425830 1 Cs py 50 -1.324813 1 Cs px - + 52 3.574770 1 Cs pz 55 -3.501615 1 Cs pz + 58 2.946291 1 Cs pz 49 -2.331039 1 Cs pz + 61 -2.318210 1 Cs pz 64 1.706650 1 Cs pz + 51 1.397226 1 Cs py 54 -1.368632 1 Cs py + 67 -1.206228 1 Cs pz 57 1.151580 1 Cs py + Vector 185 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= 3.3D-17, 2.8D-17, 3.7D-17, r^2= 8.5D-04 + MO Center= -7.3D-13, -5.2D-13, -3.3D-13, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.499208 1 Cs pz 55 -2.448063 1 Cs pz - 51 2.410845 1 Cs py 54 -2.361509 1 Cs py - 58 2.059823 1 Cs pz 57 1.986995 1 Cs py - 49 -1.629685 1 Cs pz 50 1.635094 1 Cs px - 61 -1.620717 1 Cs pz 53 -1.601633 1 Cs px - + 50 3.737983 1 Cs px 53 -3.661487 1 Cs px + 56 3.080809 1 Cs px 47 -2.437467 1 Cs px + 59 -2.424052 1 Cs px 62 1.784570 1 Cs px + 65 -1.261300 1 Cs px 68 0.867345 1 Cs px + 51 -0.819394 1 Cs py 54 0.802626 1 Cs py + Vector 186 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -1.3D-17, 5.7D-19, -1.4D-17, r^2= 5.0D-04 + MO Center= 2.8D-16, 2.0D-15, -7.9D-16, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 2.023114 1 Cs d 1 101 -1.656941 1 Cs d 1 - 111 -1.550184 1 Cs d 1 116 1.065221 1 Cs d 1 - 121 -0.740208 1 Cs d 1 103 -0.540529 1 Cs d -2 - 126 0.517071 1 Cs d 1 105 -0.492615 1 Cs d 0 - 98 0.442696 1 Cs d -2 108 0.414174 1 Cs d -2 - + 104 1.758376 1 Cs d -1 99 -1.440120 1 Cs d -1 + 109 -1.347333 1 Cs d -1 107 1.011051 1 Cs d 2 + 114 0.925830 1 Cs d -1 102 -0.828056 1 Cs d 2 + 112 -0.774705 1 Cs d 2 106 -0.733154 1 Cs d 1 + 119 -0.643347 1 Cs d -1 101 0.600457 1 Cs d 1 + Vector 187 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= 5.8D-18, 7.1D-18, 1.4D-18, r^2= 5.0D-04 + MO Center= 4.4D-13, 3.8D-13, 6.2D-13, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.973632 1 Cs d 0 100 -1.616415 1 Cs d 0 - 110 -1.512270 1 Cs d 0 115 1.039168 1 Cs d 0 - 103 -0.895741 1 Cs d -2 98 0.733617 1 Cs d -2 - 120 -0.722104 1 Cs d 0 108 0.686350 1 Cs d -2 - 125 0.504424 1 Cs d 0 113 -0.471631 1 Cs d -2 - + 107 1.298141 1 Cs d 2 105 1.277220 1 Cs d 0 + 104 -1.118705 1 Cs d -1 102 -1.063184 1 Cs d 2 + 100 -1.046050 1 Cs d 0 112 -0.994684 1 Cs d 2 + 110 -0.978653 1 Cs d 0 99 0.916226 1 Cs d -1 + 109 0.857193 1 Cs d -1 117 0.683505 1 Cs d 2 + Vector 188 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -1.5D-17, 3.6D-17, -8.5D-18, r^2= 5.0D-04 + MO Center= -4.2D-15, 6.7D-16, 5.2D-16, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.675614 1 Cs d -2 98 -1.372336 1 Cs d -2 - 108 -1.283917 1 Cs d -2 104 1.203788 1 Cs d -1 - 99 -0.985909 1 Cs d -1 109 -0.922387 1 Cs d -1 - 113 0.882253 1 Cs d -2 114 0.633825 1 Cs d -1 - 105 0.611668 1 Cs d 0 118 -0.613066 1 Cs d -2 - + 106 1.684788 1 Cs d 1 101 -1.379850 1 Cs d 1 + 111 -1.290947 1 Cs d 1 107 1.155248 1 Cs d 2 + 102 -0.946155 1 Cs d 2 112 -0.885194 1 Cs d 2 + 116 0.887084 1 Cs d 1 121 -0.616422 1 Cs d 1 + 105 -0.609074 1 Cs d 0 117 0.608268 1 Cs d 2 + Vector 189 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -8.0D-18, 1.4D-17, 7.4D-18, r^2= 5.0D-04 + MO Center= 1.9D-14, 3.5D-14, 7.7D-15, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.821931 1 Cs d 2 102 -1.492171 1 Cs d 2 - 112 -1.396031 1 Cs d 2 104 -1.001617 1 Cs d -1 - 117 0.959293 1 Cs d 2 99 0.820330 1 Cs d -1 - 109 0.767476 1 Cs d -1 122 -0.666600 1 Cs d 2 - 114 -0.527377 1 Cs d -1 103 0.474273 1 Cs d -2 - + 103 1.999509 1 Cs d -2 98 -1.637608 1 Cs d -2 + 108 -1.532098 1 Cs d -2 113 1.052793 1 Cs d -2 + 118 -0.731571 1 Cs d -2 106 -0.593746 1 Cs d 1 + 123 0.511038 1 Cs d -2 105 -0.506100 1 Cs d 0 + 101 0.486281 1 Cs d 1 111 0.454950 1 Cs d 1 + Vector 190 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= 8.1D-19, 1.7D-17, -1.4D-17, r^2= 5.0D-04 + MO Center= -3.1D-15, 2.4D-15, 8.2D-15, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 1.464918 1 Cs d -1 99 -1.199775 1 Cs d -1 - 107 1.203031 1 Cs d 2 109 -1.122474 1 Cs d -1 - 102 -0.985289 1 Cs d 2 112 -0.921807 1 Cs d 2 - 103 -0.804025 1 Cs d -2 114 0.771317 1 Cs d -1 - 98 0.658501 1 Cs d -2 117 0.633427 1 Cs d 2 - + 105 1.568142 1 Cs d 0 100 -1.284317 1 Cs d 0 + 110 -1.201569 1 Cs d 0 106 0.926094 1 Cs d 1 + 107 -0.829144 1 Cs d 2 115 0.825667 1 Cs d 0 + 101 -0.758476 1 Cs d 1 111 -0.709607 1 Cs d 1 + 102 0.679073 1 Cs d 2 103 0.681567 1 Cs d -2 + Vector 191 Occ=0.000000D+00 E= 1.654513D+04 - MO Center= -3.3D-16, 4.8D-17, 2.7D-16, r^2= 5.9D-04 + MO Center= 4.3D-14, -2.2D-13, 5.1D-14, r^2= 5.9D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -7.309578 1 Cs s 14 7.187692 1 Cs s @@ -4710,39 +4716,39 @@ task dft 13 -4.044615 1 Cs s 18 3.478567 1 Cs s 19 -2.660366 1 Cs s 20 1.954155 1 Cs s 21 -1.345487 1 Cs s 22 0.839751 1 Cs s - + Vector 192 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= -1.2D-17, -1.7D-16, -1.4D-17, r^2= 2.8D-04 + MO Center= -9.6D-16, 1.3D-16, -4.6D-16, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 2.669530 1 Cs py 51 -2.426629 1 Cs py - 54 2.025822 1 Cs py 45 -1.995976 1 Cs py - 57 -1.655230 1 Cs py 60 1.310666 1 Cs py - 63 -0.975822 1 Cs py 66 0.696027 1 Cs py - 69 -0.481438 1 Cs py 72 0.295360 1 Cs py - + 49 1.933858 1 Cs pz 52 -1.757896 1 Cs pz + 47 1.690934 1 Cs px 50 -1.537076 1 Cs px + 55 1.467544 1 Cs pz 46 -1.445923 1 Cs pz + 53 1.283196 1 Cs px 44 -1.264291 1 Cs px + 58 -1.199080 1 Cs pz 56 -1.048456 1 Cs px + Vector 193 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= 3.1D-17, -1.1D-18, -1.5D-19, r^2= 2.8D-04 + MO Center= -3.8D-14, 2.0D-13, -4.5D-14, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 2.671880 1 Cs px 50 -2.428765 1 Cs px - 53 2.027606 1 Cs px 44 -1.997733 1 Cs px - 56 -1.656687 1 Cs px 59 1.311820 1 Cs px - 62 -0.976681 1 Cs px 65 0.696639 1 Cs px - 68 -0.481862 1 Cs px 71 0.295620 1 Cs px - + 48 2.568809 1 Cs py 51 -2.335073 1 Cs py + 54 1.949389 1 Cs py 45 -1.920668 1 Cs py + 57 -1.592779 1 Cs py 60 1.261215 1 Cs py + 63 -0.939004 1 Cs py 66 0.669766 1 Cs py + 49 -0.587459 1 Cs pz 52 0.534006 1 Cs pz + Vector 194 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= -3.9D-18, 7.9D-19, 9.9D-18, r^2= 2.8D-04 + MO Center= -1.6D-15, 3.5D-16, 9.6D-16, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 2.667500 1 Cs pz 52 -2.424784 1 Cs pz - 55 2.024282 1 Cs pz 46 -1.994458 1 Cs pz - 58 -1.653972 1 Cs pz 61 1.309670 1 Cs pz - 64 -0.975080 1 Cs pz 67 0.695497 1 Cs pz - 70 -0.481072 1 Cs pz 73 0.295135 1 Cs pz - + 47 2.021047 1 Cs px 50 -1.837152 1 Cs px + 49 -1.760527 1 Cs pz 52 1.600337 1 Cs pz + 53 1.533709 1 Cs px 44 -1.511113 1 Cs px + 55 -1.336009 1 Cs pz 46 1.316325 1 Cs pz + 56 -1.253141 1 Cs px 58 1.091607 1 Cs pz + Vector 195 Occ=0.000000D+00 E= 4.251422D+04 - MO Center= -2.2D-17, 1.3D-16, -1.9D-17, r^2= 2.1D-04 + MO Center= -4.3D-15, 2.0D-14, -4.5D-15, r^2= 2.1D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.889298 1 Cs s 14 -5.697694 1 Cs s @@ -4750,39 +4756,39 @@ task dft 16 -3.401090 1 Cs s 17 2.574774 1 Cs s 18 -2.000092 1 Cs s 19 1.541377 1 Cs s 20 -1.138268 1 Cs s 21 0.786320 1 Cs s - + Vector 196 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= -1.9D-19, -1.3D-18, 7.9D-19, r^2= 8.3D-05 + MO Center= -3.3D-18, -1.0D-17, 6.0D-17, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.713917 1 Cs py 42 -1.528041 1 Cs py - 48 -1.400731 1 Cs py 51 1.130348 1 Cs py - 54 -0.935273 1 Cs py 57 0.773720 1 Cs py - 60 -0.619894 1 Cs py 46 -0.538161 1 Cs pz - 43 0.479797 1 Cs pz 63 0.465224 1 Cs py - + 46 1.612505 1 Cs pz 43 -1.437627 1 Cs pz + 49 -1.317851 1 Cs pz 52 1.063466 1 Cs pz + 55 -0.879933 1 Cs pz 45 0.822885 1 Cs py + 42 -0.733642 1 Cs py 58 0.727939 1 Cs pz + 48 -0.672518 1 Cs py 61 -0.583215 1 Cs pz + Vector 197 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= 3.6D-18, -3.4D-19, -3.3D-18, r^2= 8.3D-05 + MO Center= -7.2D-17, -7.2D-18, -1.0D-17, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 -1.295013 1 Cs pz 44 1.259099 1 Cs px - 43 1.154567 1 Cs pz 41 -1.122548 1 Cs px - 49 1.058374 1 Cs pz 47 -1.029023 1 Cs px - 52 -0.854076 1 Cs pz 50 0.830391 1 Cs px - 55 0.706680 1 Cs pz 53 -0.687082 1 Cs px - + 44 1.810273 1 Cs px 41 -1.613947 1 Cs px + 47 -1.479480 1 Cs px 50 1.193896 1 Cs px + 53 -0.987854 1 Cs px 56 0.817218 1 Cs px + 59 -0.654744 1 Cs px 62 0.491378 1 Cs px + 65 -0.352264 1 Cs px 68 0.244365 1 Cs px + Vector 198 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= -2.8D-18, -2.2D-19, -2.3D-18, r^2= 8.3D-05 + MO Center= -1.7D-15, 2.0D-15, -4.2D-16, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.281327 1 Cs px 46 1.156308 1 Cs pz - 41 -1.142365 1 Cs px 47 -1.047188 1 Cs px - 43 -1.030905 1 Cs pz 49 -0.945015 1 Cs pz - 50 0.845050 1 Cs px 52 0.762599 1 Cs pz - 53 -0.699211 1 Cs px 55 -0.630990 1 Cs pz - + 45 1.619546 1 Cs py 42 -1.443905 1 Cs py + 48 -1.323605 1 Cs py 51 1.068110 1 Cs py + 54 -0.883776 1 Cs py 46 -0.824966 1 Cs pz + 43 0.735497 1 Cs pz 57 0.731118 1 Cs py + 49 0.674219 1 Cs pz 60 -0.585762 1 Cs py + Vector 199 Occ=0.000000D+00 E= 1.079685D+05 - MO Center= -1.4D-18, 1.9D-18, 5.1D-18, r^2= 7.7D-05 + MO Center= -2.2D-16, 1.4D-16, -3.2D-17, r^2= 7.7D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.746343 1 Cs s 13 -4.402187 1 Cs s @@ -4790,39 +4796,39 @@ task dft 15 -2.561018 1 Cs s 16 1.927038 1 Cs s 17 -1.472074 1 Cs s 18 1.152212 1 Cs s 19 -0.892237 1 Cs s 20 0.660780 1 Cs s - + Vector 200 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= -1.6D-19, 8.4D-20, 2.2D-19, r^2= 2.0D-05 + MO Center= -3.3D-16, -1.2D-15, -6.7D-17, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.274450 1 Cs px 41 -1.154508 1 Cs px - 44 0.814665 1 Cs px 47 -0.612678 1 Cs px - 50 0.497268 1 Cs px 39 0.459287 1 Cs py - 42 -0.416062 1 Cs py 53 -0.417696 1 Cs px - 56 0.349297 1 Cs px 45 0.293590 1 Cs py - + 39 1.300668 1 Cs py 42 -1.178259 1 Cs py + 45 0.831425 1 Cs py 48 -0.625283 1 Cs py + 51 0.507499 1 Cs py 54 -0.426289 1 Cs py + 38 0.372651 1 Cs px 57 0.356483 1 Cs py + 41 -0.337580 1 Cs px 60 -0.287482 1 Cs py + Vector 201 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= 2.3D-19, -3.8D-19, -9.0D-19, r^2= 2.0D-05 + MO Center= -8.6D-18, 1.2D-18, 1.3D-17, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.192792 1 Cs pz 43 -1.080536 1 Cs pz - 46 0.762468 1 Cs pz 39 0.593939 1 Cs py - 49 -0.573422 1 Cs pz 42 -0.538042 1 Cs py - 52 0.465407 1 Cs pz 55 -0.390933 1 Cs pz - 45 0.379663 1 Cs py 58 0.326917 1 Cs pz - + 40 1.237750 1 Cs pz 43 -1.121262 1 Cs pz + 46 0.791206 1 Cs pz 49 -0.595035 1 Cs pz + 38 -0.545271 1 Cs px 41 0.493955 1 Cs px + 52 0.482949 1 Cs pz 55 -0.405667 1 Cs pz + 44 -0.348553 1 Cs px 58 0.339239 1 Cs pz + Vector 202 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= 1.7D-19, 1.0D-19, 1.7D-20, r^2= 2.0D-05 + MO Center= -5.2D-18, 1.8D-18, -1.8D-18, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.128130 1 Cs py 42 -1.021959 1 Cs py - 45 0.721133 1 Cs py 40 -0.642194 1 Cs pz - 43 0.581755 1 Cs pz 48 -0.542336 1 Cs py - 51 0.440177 1 Cs py 46 -0.410509 1 Cs pz - 38 -0.388967 1 Cs px 54 -0.369740 1 Cs py - + 38 1.183298 1 Cs px 41 -1.071935 1 Cs px + 44 0.756399 1 Cs px 47 -0.568858 1 Cs px + 40 0.546427 1 Cs pz 43 -0.495002 1 Cs pz + 50 0.461703 1 Cs px 53 -0.387821 1 Cs px + 39 -0.370955 1 Cs py 46 0.349292 1 Cs pz + Vector 203 Occ=0.000000D+00 E= 2.711637D+05 - MO Center= 6.4D-19, -3.1D-19, -5.6D-19, r^2= 2.7D-05 + MO Center= 3.8D-16, 1.4D-15, 1.2D-16, r^2= 2.7D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.776508 1 Cs s 12 -3.362918 1 Cs s @@ -4830,9 +4836,9 @@ task dft 14 -1.892789 1 Cs s 15 1.425638 1 Cs s 16 -1.083279 1 Cs s 17 0.833656 1 Cs s 18 -0.655427 1 Cs s 19 0.508807 1 Cs s - - Vector 204 Occ=0.000000D+00 E= 6.687642D+05 - MO Center= 2.6D-18, 3.9D-18, -7.3D-18, r^2= 8.7D-06 + + Vector 204 Occ=0.000000D+00 E= 6.687641D+05 + MO Center= 2.1D-15, 2.9D-15, 1.5D-16, r^2= 8.7D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.988765 1 Cs s 11 -2.546400 1 Cs s @@ -4840,288 +4846,277 @@ task dft 13 -1.372791 1 Cs s 14 1.026934 1 Cs s 15 -0.781456 1 Cs s 16 0.597982 1 Cs s 17 -0.462084 1 Cs s 18 0.364106 1 Cs s - + Vector 205 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= -3.2D-18, 1.4D-18, 5.8D-18, r^2= 3.9D-06 + MO Center= -8.2D-16, -2.8D-15, 1.0D-16, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.008307 1 Cs pz 40 -0.714743 1 Cs pz - 35 -0.564378 1 Cs px 43 0.419895 1 Cs pz - 38 0.400062 1 Cs px 46 -0.280568 1 Cs pz - 36 0.259216 1 Cs py 41 -0.235027 1 Cs px - 49 0.214061 1 Cs pz 39 -0.183746 1 Cs py - + 36 1.136030 1 Cs py 39 -0.805280 1 Cs py + 42 0.473083 1 Cs py 35 0.331796 1 Cs px + 45 -0.316108 1 Cs py 48 0.241176 1 Cs py + 38 -0.235195 1 Cs px 51 -0.198686 1 Cs py + 54 0.168386 1 Cs py 57 -0.141502 1 Cs py + Vector 206 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= -1.4D-18, -4.6D-18, 3.4D-19, r^2= 3.9D-06 + MO Center= -1.3D-15, 5.1D-16, -4.8D-16, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.130120 1 Cs py 39 -0.801092 1 Cs py - 42 0.470622 1 Cs py 35 0.339260 1 Cs px - 45 -0.314464 1 Cs py 38 -0.240486 1 Cs px - 48 0.239921 1 Cs py 51 -0.197652 1 Cs py - 54 0.167510 1 Cs py 41 0.141280 1 Cs px - + 35 1.110435 1 Cs px 38 -0.787138 1 Cs px + 41 0.462425 1 Cs px 36 -0.314563 1 Cs py + 44 -0.308986 1 Cs px 37 0.265294 1 Cs pz + 47 0.235742 1 Cs px 39 0.222980 1 Cs py + 50 -0.194209 1 Cs px 40 -0.188055 1 Cs pz + Vector 207 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= 2.2D-18, -4.5D-19, 1.6D-18, r^2= 3.9D-06 + MO Center= 9.3D-20, 5.0D-21, -1.9D-19, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.984265 1 Cs px 38 -0.697701 1 Cs px - 37 0.612852 1 Cs pz 40 -0.434423 1 Cs pz - 41 0.409883 1 Cs px 44 -0.273879 1 Cs px - 43 0.255213 1 Cs pz 36 -0.240900 1 Cs py - 47 0.208957 1 Cs px 50 -0.172143 1 Cs px - + 37 1.153374 1 Cs pz 40 -0.817575 1 Cs pz + 43 0.480306 1 Cs pz 46 -0.320934 1 Cs pz + 49 0.244858 1 Cs pz 35 -0.243399 1 Cs px + 52 -0.201719 1 Cs pz 38 0.172534 1 Cs px + 55 0.170957 1 Cs pz 58 -0.143662 1 Cs pz + Vector 208 Occ=0.000000D+00 E= 1.609339D+06 - MO Center= 6.6D-20, 4.5D-19, 8.2D-20, r^2= 2.7D-06 + MO Center= 1.8D-17, 3.5D-17, 3.1D-18, r^2= 2.7D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 2.364471 1 Cs s 10 -1.919494 1 Cs s + 9 2.364470 1 Cs s 10 -1.919494 1 Cs s 8 -1.650215 1 Cs s 11 1.360374 1 Cs s 12 -0.973916 1 Cs s 13 0.719755 1 Cs s 14 -0.544146 1 Cs s 15 0.416890 1 Cs s 16 -0.320217 1 Cs s 17 0.247945 1 Cs s - + Vector 209 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -2.7D-20, 2.4D-20, 2.0D-20, r^2= 5.1D-07 + MO Center= 1.6D-20, 3.1D-20, -5.0D-20, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.946499 1 Cs px 35 -0.472424 1 Cs px - 33 -0.422310 1 Cs py 34 -0.329706 1 Cs pz - 38 0.226295 1 Cs px 36 0.210787 1 Cs py - 37 0.164566 1 Cs pz 41 -0.128697 1 Cs px - 39 -0.100969 1 Cs py 44 0.087608 1 Cs px - + 34 0.999382 1 Cs pz 37 -0.498820 1 Cs pz + 32 -0.414896 1 Cs px 40 0.238939 1 Cs pz + 35 0.207086 1 Cs px 43 -0.135888 1 Cs pz + 33 0.109583 1 Cs py 38 -0.099196 1 Cs px + 46 0.092503 1 Cs pz 49 -0.071530 1 Cs pz + Vector 210 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -1.2D-21, 2.6D-20, 5.3D-21, r^2= 5.1D-07 + MO Center= 4.4D-20, -2.8D-20, 1.2D-20, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.985888 1 Cs py 36 -0.492085 1 Cs py - 32 0.456726 1 Cs px 39 0.235713 1 Cs py - 35 -0.227965 1 Cs px 42 -0.134053 1 Cs py - 38 0.109197 1 Cs px 45 0.091254 1 Cs py - 48 -0.070565 1 Cs py 41 -0.062102 1 Cs px - + 32 0.815994 1 Cs px 33 -0.594860 1 Cs py + 35 -0.407285 1 Cs px 34 0.403989 1 Cs pz + 36 0.296912 1 Cs py 37 -0.201642 1 Cs pz + 38 0.195093 1 Cs px 39 -0.142223 1 Cs py + 41 -0.110952 1 Cs px 40 0.096588 1 Cs pz + Vector 211 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -1.1D-20, -6.1D-21, 3.2D-20, r^2= 5.1D-07 + MO Center= -6.2D-18, -9.5D-18, -1.5D-18, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.035311 1 Cs pz 37 -0.516753 1 Cs pz - 32 0.280095 1 Cs px 40 0.247529 1 Cs pz - 33 -0.180528 1 Cs py 43 -0.140773 1 Cs pz - 35 -0.139803 1 Cs px 46 0.095828 1 Cs pz - 36 0.090106 1 Cs py 49 -0.074102 1 Cs pz - - Vector 212 Occ=0.000000D+00 E= 3.788636D+06 - MO Center= -6.9D-20, -1.6D-19, -3.4D-20, r^2= 7.3D-07 + 33 0.903905 1 Cs py 32 0.587305 1 Cs px + 36 -0.451164 1 Cs py 35 -0.293141 1 Cs px + 39 0.216112 1 Cs py 34 0.144707 1 Cs pz + 38 0.140417 1 Cs px 42 -0.122905 1 Cs py + 45 0.083665 1 Cs py 41 -0.079857 1 Cs px + + Vector 212 Occ=0.000000D+00 E= 3.788633D+06 + MO Center= -8.9D-19, -1.4D-18, -6.7D-21, r^2= 7.3D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.878793 1 Cs s 9 -1.436682 1 Cs s - 7 -1.410143 1 Cs s 10 0.972021 1 Cs s + 8 1.878792 1 Cs s 9 -1.436681 1 Cs s + 7 -1.410141 1 Cs s 10 0.972021 1 Cs s 11 -0.672383 1 Cs s 12 0.486557 1 Cs s 13 -0.363519 1 Cs s 14 0.276653 1 Cs s 15 -0.212710 1 Cs s 16 0.163685 1 Cs s - - Vector 213 Occ=0.000000D+00 E= 9.115002D+06 - MO Center= -1.5D-20, -2.7D-20, 3.1D-20, r^2= 1.6D-07 + + Vector 213 Occ=0.000000D+00 E= 9.114945D+06 + MO Center= 3.4D-22, 2.7D-20, 1.5D-20, r^2= 1.6D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.394638 1 Cs s 6 -1.197374 1 Cs s + 7 1.394636 1 Cs s 6 -1.197367 1 Cs s 8 -0.999440 1 Cs s 9 0.641830 1 Cs s 10 -0.425947 1 Cs s 11 0.298544 1 Cs s - 12 -0.218585 1 Cs s 13 0.164423 1 Cs s - 5 -0.134486 1 Cs s 14 -0.125574 1 Cs s - - Vector 214 Occ=0.000000D+00 E= 2.193258D+07 - MO Center= 5.8D-21, 2.2D-21, 1.8D-20, r^2= 3.3D-08 + 12 -0.218586 1 Cs s 13 0.164423 1 Cs s + 5 -0.134477 1 Cs s 14 -0.125574 1 Cs s + + Vector 214 Occ=0.000000D+00 E= 2.193160D+07 + MO Center= 1.1D-21, -4.6D-21, 4.2D-21, r^2= 3.3D-08 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.267698 1 Cs s 5 1.192455 1 Cs s - 7 0.720826 1 Cs s 8 -0.432172 1 Cs s - 9 0.271507 1 Cs s 10 -0.182206 1 Cs s - 4 0.161174 1 Cs s 11 0.129072 1 Cs s - 12 -0.095088 1 Cs s 13 0.071754 1 Cs s - - Vector 215 Occ=0.000000D+00 E= 5.099361D+07 - MO Center= 3.6D-21, 4.2D-21, 2.6D-22, r^2= 6.8D-09 + 6 -1.267627 1 Cs s 5 1.192288 1 Cs s + 7 0.720804 1 Cs s 8 -0.432161 1 Cs s + 9 0.271500 1 Cs s 10 -0.182201 1 Cs s + 4 0.161304 1 Cs s 11 0.129068 1 Cs s + 12 -0.095085 1 Cs s 13 0.071752 1 Cs s + + Vector 215 Occ=0.000000D+00 E= 5.096510D+07 + MO Center= 1.9D-21, -4.8D-22, 5.8D-21, r^2= 6.8D-09 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.309296 1 Cs s 4 -1.173129 1 Cs s - 6 -0.694800 1 Cs s 7 0.317162 1 Cs s - 8 -0.184641 1 Cs s 3 -0.173945 1 Cs s - 9 0.116766 1 Cs s 10 -0.079017 1 Cs s - 11 0.056263 1 Cs s 2 -0.053589 1 Cs s - - Vector 216 Occ=0.000000D+00 E= 1.148685D+08 - MO Center= -3.9D-22, 2.0D-21, -5.3D-22, r^2= 1.3D-09 + 5 1.308948 1 Cs s 4 -1.172444 1 Cs s + 6 -0.694732 1 Cs s 7 0.317145 1 Cs s + 8 -0.184630 1 Cs s 3 -0.172957 1 Cs s + 9 0.116759 1 Cs s 10 -0.079012 1 Cs s + 2 -0.056201 1 Cs s 11 0.056259 1 Cs s + + Vector 216 Occ=0.000000D+00 E= 1.143757D+08 + MO Center= 3.1D-22, 3.0D-21, 5.8D-21, r^2= 1.3D-09 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.299719 1 Cs s 3 -1.104427 1 Cs s - 5 -0.718416 1 Cs s 6 0.305644 1 Cs s - 2 -0.246781 1 Cs s 7 -0.133612 1 Cs s - 8 0.077995 1 Cs s 9 -0.049631 1 Cs s - 10 0.033727 1 Cs s 1 -0.033174 1 Cs s - - Vector 217 Occ=0.000000D+00 E= 2.497735D+08 - MO Center= -1.0D-22, -3.2D-22, 7.9D-23, r^2= 3.4D-10 + 4 1.291350 1 Cs s 3 -1.085827 1 Cs s + 5 -0.715917 1 Cs s 6 0.304819 1 Cs s + 2 -0.260082 1 Cs s 7 -0.133266 1 Cs s + 8 0.077791 1 Cs s 9 -0.049500 1 Cs s + 1 -0.039421 1 Cs s 10 0.033638 1 Cs s + + Vector 217 Occ=0.000000D+00 E= 2.414431D+08 + MO Center= 5.9D-22, -1.0D-21, 3.3D-21, r^2= 3.5D-10 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.422409 1 Cs s 2 -1.242480 1 Cs s - 4 -0.798905 1 Cs s 5 0.348898 1 Cs s - 6 -0.141272 1 Cs s 1 -0.119662 1 Cs s - 7 0.061727 1 Cs s 8 -0.036196 1 Cs s - - Vector 218 Occ=0.000000D+00 E= 3.467943D+09 - MO Center= -2.6D-22, -3.8D-22, -4.9D-22, r^2= 5.3D-11 + 3 1.439028 1 Cs s 2 -1.239554 1 Cs s + 4 -0.814795 1 Cs s 5 0.356529 1 Cs s + 6 -0.144339 1 Cs s 1 -0.118246 1 Cs s + 7 0.063044 1 Cs s 8 -0.036962 1 Cs s + + Vector 218 Occ=0.000000D+00 E= 2.679770D+09 + MO Center= 1.4D-22, 6.5D-23, -1.6D-22, r^2= 5.1D-11 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.377416 1 Cs s 2 -1.340065 1 Cs s - 3 0.697030 1 Cs s 4 -0.302199 1 Cs s - 5 0.126097 1 Cs s 6 -0.051417 1 Cs s - + 1 1.377366 1 Cs s 2 -1.340151 1 Cs s + 3 0.692379 1 Cs s 4 -0.298209 1 Cs s + 5 0.124146 1 Cs s 6 -0.050580 1 Cs s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 5 6 8 9 7 12 - overlap 1.000 1.000 0.748 0.723 0.632 1.000 0.839 0.741 0.669 0.618 + beta 1 2 4 5 3 6 8 7 9 10 + overlap 1.000 1.000 0.951 0.971 0.977 1.000 0.985 0.982 0.988 0.913 alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 14 11 12 15 16 17 18 23 20 - overlap 0.763 0.698 0.576 0.570 1.000 0.804 0.821 0.981 0.748 0.630 + beta 12 11 14 13 15 17 18 16 23 21 + overlap 0.981 0.958 0.799 0.733 1.000 0.845 0.897 0.945 0.682 0.771 alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 21 22 24 27 26 25 29 28 31 - overlap 0.621 0.825 0.622 1.000 0.911 0.997 0.914 0.638 0.830 0.753 + beta 22 20 19 24 27 25 26 29 28 31 + overlap 0.924 0.704 0.696 1.000 0.859 0.958 0.826 0.638 0.830 0.597 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 30 33 36 34 34 37 41 39 40 - overlap 0.733 0.851 0.809 0.764 0.629 0.693 0.733 0.865 0.831 0.892 + beta 31 32 33 34 34 35 40 39 38 40 + overlap 0.685 0.805 0.809 0.664 0.580 0.821 0.656 0.715 0.647 0.643 alpha 41 42 43 44 45 46 47 48 49 50 - beta 38 42 44 45 43 48 50 46 49 47 - overlap 0.913 0.967 0.772 0.741 0.953 0.722 0.735 0.900 0.794 0.824 + beta 37 42 43 45 44 47 50 46 48 49 + overlap 0.867 0.967 0.809 0.808 0.903 0.702 0.879 0.911 0.671 0.880 alpha 51 52 53 54 55 56 57 58 59 60 - beta 54 52 56 57 57 53 55 58 60 61 - overlap 0.818 0.972 0.820 0.654 0.652 0.725 0.590 0.999 0.644 0.599 + beta 55 56 53 51 55 54 57 58 60 61 + overlap 0.511 0.613 0.578 0.615 0.628 0.782 0.723 0.999 0.600 0.742 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 60 65 64 66 68 67 73 67 - overlap 0.673 0.703 0.620 0.904 0.738 0.725 0.628 0.617 0.820 0.511 + beta 63 59 60 66 64 65 68 73 68 71 + overlap 0.839 0.926 0.735 0.734 0.782 0.948 0.647 0.681 0.582 0.778 alpha 71 72 73 74 75 76 77 78 79 80 - beta 72 70 71 80 76 78 80 77 75 74 - overlap 0.820 0.576 0.736 0.565 0.659 0.602 0.637 0.832 0.799 0.748 + beta 69 67 69 74 82 78 79 74 79 77 + overlap 0.646 0.731 0.574 0.645 0.707 0.513 0.539 0.490 0.633 0.691 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 91 92 93 91 94 90 85 - overlap 0.784 0.856 1.000 0.544 0.823 0.565 0.759 0.724 0.603 0.632 + beta 81 80 83 95 94 93 92 91 90 84 + overlap 0.619 0.823 1.000 0.756 0.586 0.824 0.744 0.851 0.744 0.606 alpha 91 92 93 94 95 96 97 98 99 100 - beta 84 86 87 89 88 97 96 98 103 99 - overlap 0.585 0.730 0.662 0.731 0.754 0.895 0.927 0.914 0.904 0.790 + beta 89 87 85 86 84 96 98 97 105 99 + overlap 0.760 0.537 0.735 0.759 0.721 0.867 0.868 0.951 0.666 0.817 alpha 101 102 103 104 105 106 107 108 109 110 - beta 104 105 102 100 105 107 108 111 112 109 - overlap 0.654 0.711 0.707 0.680 0.633 0.727 0.461 0.534 0.597 0.508 + beta 102 101 105 104 103 106 108 109 110 113 + overlap 0.704 0.669 0.529 0.625 0.604 0.888 0.803 0.814 0.725 0.768 alpha 111 112 113 114 115 116 117 118 119 120 - beta 112 113 109 108 118 116 117 119 115 120 - overlap 0.682 0.638 0.692 0.659 0.917 0.915 0.952 0.729 0.720 1.000 + beta 114 111 112 112 115 119 118 116 117 120 + overlap 0.619 0.642 0.594 0.657 0.837 0.922 0.925 0.797 0.778 1.000 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 123 122 125 124 126 127 124 129 132 - overlap 0.812 0.800 0.701 0.822 0.650 0.681 0.934 0.756 1.000 0.661 + beta 121 122 123 124 125 126 128 127 129 130 + overlap 0.904 0.908 0.913 0.689 0.946 0.761 0.767 0.679 1.000 0.858 alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 130 137 134 135 136 133 138 140 139 - overlap 0.761 0.762 0.566 0.732 0.622 0.711 0.887 0.869 0.970 0.854 + beta 131 132 133 134 137 136 134 138 139 140 + overlap 0.981 0.874 0.789 0.642 0.762 0.757 0.598 0.934 0.997 0.935 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 143 142 144 145 146 149 147 148 150 - overlap 1.000 0.605 0.756 0.733 0.738 0.913 0.944 0.798 0.844 1.000 + beta 141 145 142 144 143 146 147 148 149 150 + overlap 1.000 0.704 0.960 0.977 0.702 0.887 0.930 0.997 0.930 1.000 alpha 151 152 153 154 155 156 157 158 159 160 - beta 154 151 153 152 153 157 158 156 161 160 - overlap 0.579 0.764 0.647 0.770 0.583 0.845 0.868 0.725 0.673 0.675 + beta 152 151 154 153 155 156 157 158 161 159 + overlap 0.942 0.941 0.992 0.937 0.892 0.876 0.956 0.913 0.674 0.808 alpha 161 162 163 164 165 166 167 168 169 170 - beta 159 159 162 164 166 165 167 172 171 168 - overlap 0.646 0.608 0.583 1.000 0.781 0.610 0.810 0.784 0.631 0.842 + beta 162 163 160 164 166 165 166 170 168 171 + overlap 0.806 0.606 0.714 1.000 0.666 0.889 0.743 0.843 0.947 0.928 alpha 171 172 173 174 175 176 177 178 179 180 - beta 169 170 173 175 174 176 178 181 180 179 - overlap 0.688 0.817 1.000 0.916 0.944 0.971 0.690 0.702 0.884 0.972 + beta 172 169 173 176 175 174 177 181 179 180 + overlap 0.970 0.811 1.000 0.823 0.665 0.754 0.754 0.755 0.855 0.698 alpha 181 182 183 184 185 186 187 188 189 190 - beta 177 182 183 184 185 186 190 188 189 187 - overlap 0.730 1.000 0.833 0.825 0.681 0.918 0.895 0.671 0.632 0.676 + beta 178 182 184 185 185 186 189 187 190 188 + overlap 0.709 1.000 0.773 0.752 0.658 0.716 0.655 0.655 0.769 0.755 alpha 191 192 193 194 195 196 197 198 199 200 - beta 191 194 192 193 195 198 196 197 199 200 - overlap 1.000 0.917 0.806 0.790 1.000 0.857 0.874 0.974 1.000 0.732 + beta 191 193 192 194 195 196 198 198 199 201 + overlap 1.000 0.827 0.956 0.787 1.000 0.929 0.697 0.711 1.000 0.646 alpha 201 202 203 204 205 206 207 208 209 210 - beta 200 201 203 204 207 205 206 208 211 209 - overlap 0.663 0.876 1.000 1.000 0.947 0.811 0.849 1.000 0.897 0.897 + beta 201 202 203 204 205 206 207 208 209 211 + overlap 0.755 0.784 1.000 1.000 0.809 0.636 0.778 1.000 0.824 0.828 alpha 211 212 213 214 215 216 217 218 beta 210 212 213 214 215 216 217 218 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + overlap 0.976 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7506 (Exact = 0.7500) + - - Task times cpu: 55.8s wall: 56.0s - - + Task times cpu: 18.5s wall: 18.5s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- array 0 => double precision sf 1(218,218), handle: -981 array 1 => double precision sf 1(218,218), handle: -980 - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 332 330 8280 2.90e+04 668 0 0 2543 -number of processes/call 1.10e+00 1.03e+00 1.31e+00 0.00e+00 0.00e+00 -bytes total: 8.20e+08 2.83e+08 2.54e+08 0.00e+00 0.00e+00 2.03e+04 -bytes remote: 1.61e+07 3.03e+06 1.90e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 26233248 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -5130,45 +5125,65 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 21 52 + maximum number of blocks 21 56 current total bytes 0 0 - maximum total bytes 2447368 47050216 + maximum total bytes 2447384 47050200 maximum total K-bytes 2448 47051 maximum total M-bytes 3 48 - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, - M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, - R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 55.8s wall: 56.0s + Total times cpu: 18.8s wall: 18.8s diff --git a/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.out b/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.out index fe3f1d51f3..d32bcc7790 100644 --- a/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.out +++ b/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.out @@ -1,4 +1,5 @@ - argument 1 = /home/edo/park/nwchem-6.8/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -73,15 +74,15 @@ task dft frequencies - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.3.1 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2017 + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -106,20 +107,21 @@ task dft frequencies Job information --------------- - hostname = lagrange - program = /home/edo/park/nwchem-6.8/bin/LINUX64/nwchem - date = Wed Sep 13 11:26:26 2017 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 20:56:25 2026 - compiled = Wed_Sep_13_11:12:04_2017 - source = /home/edo/park/nwchem-6.8 - nwchem branch = 6.8 - nwchem revision = 29434 - ga revision = N/A - input = /home/edo/park/nwchem-6.8/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.nw + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.nw prefix = dft_bsse. data base = ./dft_bsse.db status = startup - nproc = 3 + nproc = 4 time left = -1s @@ -127,10 +129,10 @@ task dft frequencies Memory information ------------------ - heap = 13107200 doubles = 100.0 Mbytes - stack = 13107197 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 26214394 doubles = 200.0 Mbytes + stack = 26214399 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -479,7 +481,7 @@ task dft frequencies Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -519,7 +521,7 @@ task dft frequencies Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -534,15 +536,12 @@ task dft frequencies --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000001987119 - - DFT-D3 Model - s8 scale factor : -0.000001987119 - sr6 scale factor : Superposition of Atomic Density Guess ------------------------------------- @@ -574,10 +573,11 @@ task dft frequencies Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57352 + Max. records in memory = 4 Max. records in file = 590462 No. of bits per label = 8 No. of bits per value = 64 @@ -586,37 +586,38 @@ task dft frequencies File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 305860 + Max. records in memory = 7 Max. recs in file = 3148880 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12732416 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 25.86 25864186 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3758279412 -8.60D+01 2.20D-02 4.19D-01 0.3 - d= 0,ls=0.0,diis 2 -76.3045498804 7.13D-02 1.19D-02 1.20D+00 0.3 - d= 0,ls=0.0,diis 3 -76.4181776768 -1.14D-01 1.51D-03 1.91D-02 0.4 - d= 0,ls=0.0,diis 4 -76.4199705892 -1.79D-03 1.98D-04 3.89D-04 0.4 - d= 0,ls=0.0,diis 5 -76.4200092709 -3.87D-05 1.76D-05 1.55D-06 0.5 - d= 0,ls=0.0,diis 6 -76.4200094048 -1.34D-07 4.21D-06 1.12D-07 0.5 + d= 0,ls=0.0,diis 1 -76.3758279413 -8.60D+01 2.20D-02 4.19D-01 0.3 + d= 0,ls=0.0,diis 2 -76.3045498805 7.13D-02 1.19D-02 1.20D+00 0.3 + d= 0,ls=0.0,diis 3 -76.4181776768 -1.14D-01 1.51D-03 1.91D-02 0.3 + d= 0,ls=0.0,diis 4 -76.4199705893 -1.79D-03 1.98D-04 3.89D-04 0.3 + d= 0,ls=0.0,diis 5 -76.4200092710 -3.87D-05 1.76D-05 1.55D-06 0.3 + d= 0,ls=0.0,diis 6 -76.4200094048 -1.34D-07 4.21D-06 1.12D-07 0.4 - Total DFT energy = -76.420009404756 - One electron energy = -123.650516753851 - Coulomb energy = 46.952494833682 - Exchange-Corr. energy = -9.355455855408 + Total DFT energy = -76.420009404841 + One electron energy = -123.650516753837 + Coulomb energy = 46.952494833585 + Exchange-Corr. energy = -9.355455855410 Nuclear repulsion energy = 9.633470357940 Dispersion correction = -0.000001987119 Numeric. integr. density = 9.999999167112 - Total iterative time = 0.3s + Total iterative time = 0.1s @@ -639,7 +640,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 1.004694 2 O s Vector 2 Occ=2.000000D+00 E=-9.721681D-01 Symmetry=a' - MO Center= 1.2D-01, -3.7D-03, -4.3D-17, r^2= 4.7D-01 + MO Center= 1.2D-01, -3.7D-03, -4.2D-16, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.440349 2 O s 12 0.303721 2 O s @@ -649,7 +650,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 -0.036824 3 H px 17 -0.035436 2 O px Vector 3 Occ=2.000000D+00 E=-4.849911D-01 Symmetry=a' - MO Center= 7.4D-02, 7.0D-02, 4.5D-31, r^2= 7.3D-01 + MO Center= 7.4D-02, 7.0D-02, -7.9D-17, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.497815 2 O py 33 -0.376675 3 H s @@ -659,7 +660,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.039761 2 O px 28 -0.038679 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.674998D-01 Symmetry=a' - MO Center= -2.0D-01, -5.7D-02, 2.3D-14, r^2= 7.2D-01 + MO Center= -2.0D-01, -5.7D-02, 3.0D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.513951 2 O px 12 -0.377768 2 O s @@ -669,7 +670,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.081839 2 O py 2 0.075239 1 H s Vector 5 Occ=2.000000D+00 E=-2.719214D-01 Symmetry=a" - MO Center= -6.7D-02, -2.9D-02, -3.5D-14, r^2= 7.2D-01 + MO Center= -6.7D-02, -2.9D-02, -4.3D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631588 2 O pz 19 0.411033 2 O pz @@ -678,7 +679,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.027390 1 H pz Vector 6 Occ=0.000000D+00 E=-3.398904D-02 Symmetry=a' - MO Center= 7.4D-01, 4.0D-01, 3.2D-15, r^2= 6.6D+00 + MO Center= 7.4D-01, 4.0D-01, -6.3D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.564751 1 H s 35 0.404861 3 H s @@ -688,7 +689,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.115999 2 O px 15 -0.083713 2 O py Vector 7 Occ=0.000000D+00 E= 2.242244D-02 Symmetry=a' - MO Center= 7.7D-01, -4.7D-03, -1.2D-15, r^2= 1.2D+01 + MO Center= 7.7D-01, -4.7D-03, 1.2D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.614901 3 H s 3 2.475667 1 H s @@ -698,7 +699,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.108631 2 O px 17 0.045132 2 O px Vector 8 Occ=0.000000D+00 E= 8.970562D-02 Symmetry=a' - MO Center= -4.6D-01, 1.7D-01, -3.0D-16, r^2= 9.2D+00 + MO Center= -4.6D-01, 1.7D-01, -1.4D-14, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.062843 2 O s 20 1.366701 2 O px @@ -708,7 +709,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 0.253513 2 O s 14 -0.224073 2 O px Vector 9 Occ=0.000000D+00 E= 1.060236D-01 Symmetry=a" - MO Center= -2.6D-01, -5.3D-02, 3.8D-15, r^2= 5.9D+00 + MO Center= -2.6D-01, -5.3D-02, 1.5D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.270763 2 O pz 19 -0.269503 2 O pz @@ -716,7 +717,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.106916 1 H pz 31 -0.036759 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.217583D-01 Symmetry=a' - MO Center= 1.6D-01, 5.9D-01, -7.6D-16, r^2= 7.8D+00 + MO Center= 1.6D-01, 5.9D-01, 3.2D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.464685 2 O s 3 -1.291567 1 H s @@ -726,7 +727,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 -0.175145 2 O s 1 0.168024 1 H s Vector 11 Occ=0.000000D+00 E= 1.470387D-01 Symmetry=a' - MO Center= 9.4D-01, -5.9D-01, 6.4D-16, r^2= 8.1D+00 + MO Center= 9.4D-01, -5.9D-01, -7.4D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.967075 3 H s 3 -2.280919 1 H s @@ -736,7 +737,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.327305 2 O px 2 -0.313298 1 H s Vector 12 Occ=0.000000D+00 E= 1.660399D-01 Symmetry=a' - MO Center= -5.0D-01, 2.7D-02, -8.0D-16, r^2= 7.2D+00 + MO Center= -5.0D-01, 2.7D-02, -1.6D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.639280 1 H s 21 -2.540860 2 O py @@ -746,7 +747,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 -0.274993 1 H py 1 0.207486 1 H s Vector 13 Occ=0.000000D+00 E= 2.260377D-01 Symmetry=a' - MO Center= 3.1D-01, 8.0D-02, 3.3D-15, r^2= 4.3D+00 + MO Center= 3.1D-01, 8.0D-02, 1.9D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.844519 2 O s 34 -2.123873 3 H s @@ -756,7 +757,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.237080 3 H s 39 0.220232 3 H px Vector 14 Occ=0.000000D+00 E= 2.631160D-01 Symmetry=a' - MO Center= 4.3D-03, -2.7D-02, 3.9D-15, r^2= 5.4D+00 + MO Center= 4.3D-03, -2.7D-02, 9.7D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.213536 2 O s 34 -2.869805 3 H s @@ -766,7 +767,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.427245 2 O py 3 -0.372532 1 H s Vector 15 Occ=0.000000D+00 E= 2.663399D-01 Symmetry=a" - MO Center= 4.2D-01, 4.0D-01, 7.3D-16, r^2= 3.7D+00 + MO Center= 4.2D-01, 4.0D-01, 4.7D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.382553 1 H pz 41 -0.929870 3 H pz @@ -775,7 +776,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.026968 2 O pz Vector 16 Occ=0.000000D+00 E= 2.950096D-01 Symmetry=a" - MO Center= 4.1D-01, -1.4D-01, -1.0D-15, r^2= 4.2D+00 + MO Center= 4.1D-01, -1.4D-01, 1.1D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.427648 3 H pz 22 -1.219193 2 O pz @@ -784,7 +785,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.030822 3 H pz Vector 17 Occ=0.000000D+00 E= 4.384273D-01 Symmetry=a' - MO Center= 4.3D-01, 7.9D-02, -1.4D-16, r^2= 5.3D+00 + MO Center= 4.3D-01, 7.9D-02, 1.4D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.878281 3 H py 2 -2.054365 1 H s @@ -794,7 +795,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.593447 3 H px 20 0.553271 2 O px Vector 18 Occ=0.000000D+00 E= 4.791263D-01 Symmetry=a' - MO Center= 4.4D-01, 9.4D-01, 5.0D-16, r^2= 4.3D+00 + MO Center= 4.4D-01, 9.4D-01, -6.2D-17, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -4.903452 2 O s 2 4.867929 1 H s @@ -804,7 +805,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.450658 2 O py 34 0.445380 3 H s Vector 19 Occ=0.000000D+00 E= 5.196739D-01 Symmetry=a' - MO Center= 5.0D-01, -4.4D-01, -2.5D-16, r^2= 5.1D+00 + MO Center= 5.0D-01, -4.4D-01, 6.0D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 11.461473 3 H s 2 -8.345345 1 H s @@ -814,7 +815,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -1.279987 1 H s 18 1.251234 2 O py Vector 20 Occ=0.000000D+00 E= 5.821479D-01 Symmetry=a' - MO Center= 1.6D-01, 4.9D-02, -6.1D-16, r^2= 3.5D+00 + MO Center= 1.6D-01, 4.9D-02, -7.4D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 5.984507 1 H s 34 -3.745602 3 H s @@ -824,7 +825,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.585144 1 H s 1 -0.511293 1 H s Vector 21 Occ=0.000000D+00 E= 7.403815D-01 Symmetry=a' - MO Center= 1.6D-01, -1.0D-02, 7.1D-17, r^2= 2.8D+00 + MO Center= 1.6D-01, -1.0D-02, 1.4D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.990890 2 O s 2 -3.670270 1 H s @@ -834,7 +835,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.438149 2 O py 8 0.424332 1 H py Vector 22 Occ=0.000000D+00 E= 8.703971D-01 Symmetry=a" - MO Center= -4.1D-01, -1.3D-01, 6.1D-15, r^2= 2.0D+00 + MO Center= -4.1D-01, -1.3D-01, 7.1D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.030265 2 O d 1 22 -0.811602 2 O pz @@ -844,7 +845,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.026913 3 H pz Vector 23 Occ=0.000000D+00 E= 8.893778D-01 Symmetry=a' - MO Center= -2.1D-01, -7.5D-02, -6.0D-15, r^2= 2.2D+00 + MO Center= -2.1D-01, -7.5D-02, -5.2D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.420136 2 O s 2 -1.238357 1 H s @@ -854,7 +855,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 0.455686 2 O s 20 -0.327418 2 O px Vector 24 Occ=0.000000D+00 E= 9.197492D-01 Symmetry=a" - MO Center= 5.2D-03, 7.3D-02, 3.3D-16, r^2= 2.1D+00 + MO Center= 5.2D-03, 7.3D-02, 5.9D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.167095 2 O d -1 41 0.858061 3 H pz @@ -864,7 +865,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.028614 3 H pz Vector 25 Occ=0.000000D+00 E= 1.004434D+00 Symmetry=a' - MO Center= -9.0D-03, -7.6D-02, 1.2D-15, r^2= 2.2D+00 + MO Center= -9.0D-03, -7.6D-02, -1.1D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.313582 2 O s 34 -3.140805 3 H s @@ -874,7 +875,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.577489 2 O px 18 0.526667 2 O py Vector 26 Occ=0.000000D+00 E= 1.149957D+00 Symmetry=a" - MO Center= 2.4D-01, 9.6D-03, -4.7D-16, r^2= 1.6D+00 + MO Center= 2.4D-01, 9.6D-03, -3.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.671463 2 O pz 16 -0.941400 2 O pz @@ -883,7 +884,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.046639 3 H pz 29 0.036666 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.166154D+00 Symmetry=a' - MO Center= -3.2D-01, 1.1D-01, 3.9D-16, r^2= 2.0D+00 + MO Center= -3.2D-01, 1.1D-01, 4.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 5.861071 3 H s 2 -4.813373 1 H s @@ -893,7 +894,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.851573 2 O py 7 0.739160 1 H px Vector 28 Occ=0.000000D+00 E= 1.308942D+00 Symmetry=a' - MO Center= -6.8D-02, -2.0D-01, -1.3D-15, r^2= 1.7D+00 + MO Center= -6.8D-02, -2.0D-01, -1.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.256093 3 H s 2 -1.808359 1 H s @@ -903,7 +904,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.761911 2 O s 13 0.622224 2 O s Vector 29 Occ=0.000000D+00 E= 1.700605D+00 Symmetry=a" - MO Center= 2.3D-01, 3.1D-01, 3.0D-16, r^2= 1.3D+00 + MO Center= 2.3D-01, 3.1D-01, 7.6D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.111298 1 H pz 29 -0.807138 2 O d -1 @@ -913,7 +914,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.057378 2 O pz 22 0.046165 2 O pz Vector 30 Occ=0.000000D+00 E= 1.730182D+00 Symmetry=a' - MO Center= 2.3D-01, 1.6D-01, 1.6D-17, r^2= 1.8D+00 + MO Center= 2.3D-01, 1.6D-01, 2.0D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.040702 3 H s 2 -1.698898 1 H s @@ -923,7 +924,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.744639 2 O d -2 33 0.675510 3 H s Vector 31 Occ=0.000000D+00 E= 1.848160D+00 Symmetry=a" - MO Center= 4.1D-01, -6.1D-02, 4.0D-16, r^2= 1.3D+00 + MO Center= 4.1D-01, -6.1D-02, 3.2D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.262176 3 H pz 19 -0.927721 2 O pz @@ -933,7 +934,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 -0.030642 2 O d -1 Vector 32 Occ=0.000000D+00 E= 1.946976D+00 Symmetry=a' - MO Center= 1.6D-01, 6.5D-02, -2.9D-16, r^2= 1.6D+00 + MO Center= 1.6D-01, 6.5D-02, -3.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.192272 2 O s 13 1.837794 2 O s @@ -943,7 +944,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.718604 3 H px 28 -0.674110 2 O d -2 Vector 33 Occ=0.000000D+00 E= 2.139298D+00 Symmetry=a' - MO Center= 2.9D-01, 5.3D-01, -7.2D-17, r^2= 1.1D+00 + MO Center= 2.9D-01, 5.3D-01, -4.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.924246 1 H s 34 -1.722675 3 H s @@ -953,7 +954,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 0.528223 2 O s 12 -0.496531 2 O s Vector 34 Occ=0.000000D+00 E= 2.302576D+00 Symmetry=a' - MO Center= 2.5D-01, 6.9D-02, 3.7D-16, r^2= 1.6D+00 + MO Center= 2.5D-01, 6.9D-02, -5.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 6.186833 3 H s 2 -5.026113 1 H s @@ -963,7 +964,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -1.457384 3 H px 17 -1.190040 2 O px Vector 35 Occ=0.000000D+00 E= 2.408349D+00 Symmetry=a' - MO Center= 4.6D-01, -2.8D-01, -1.5D-17, r^2= 1.1D+00 + MO Center= 4.6D-01, -2.8D-01, -1.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -1.871742 2 O s 2 1.817084 1 H s @@ -973,7 +974,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.753299 2 O d -2 10 0.700381 2 O s Vector 36 Occ=0.000000D+00 E= 2.634080D+00 Symmetry=a' - MO Center= 1.2D-01, 3.0D-02, 2.0D-16, r^2= 1.6D+00 + MO Center= 1.2D-01, 3.0D-02, 1.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.528734 2 O s 13 4.327556 2 O s @@ -1003,7 +1004,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.288140 3 H py 18 0.248320 2 O py Vector 39 Occ=0.000000D+00 E= 3.214839D+00 Symmetry=a" - MO Center= -7.3D-02, -4.5D-02, 9.4D-16, r^2= 7.7D-01 + MO Center= -7.3D-02, -4.5D-02, 1.2D-15, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.954725 2 O d -1 26 0.746668 2 O d 1 @@ -1013,7 +1014,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.067100 1 H pz 19 0.043912 2 O pz Vector 40 Occ=0.000000D+00 E= 3.516143D+00 Symmetry=a' - MO Center= -3.3D-02, 2.5D-02, 1.2D-16, r^2= 9.3D-01 + MO Center= -3.3D-02, 2.5D-02, 1.3D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.166786 2 O s 13 2.060064 2 O s @@ -1023,7 +1024,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.975025 1 H py 18 0.810384 2 O py Vector 41 Occ=0.000000D+00 E= 3.895885D+00 Symmetry=a' - MO Center= -2.8D-02, -4.8D-02, -7.8D-17, r^2= 8.7D-01 + MO Center= -2.8D-02, -4.8D-02, -7.9D-17, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.659247 3 H s 2 -2.426188 1 H s @@ -1058,14 +1059,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 1 1 0 -0.180779 -0.051490 -0.051490 -0.077800 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -3.754369 -3.547680 -3.547680 3.340991 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -5.754214 -2.877107 -2.877107 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.2s wall: 0.2s NWChem Input Module @@ -1091,7 +1092,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 + maximum number of steps (nptopt) = 40 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 @@ -1187,7 +1188,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -76.420009404756 + Total DFT energy = -76.420009404841 General Information @@ -1201,7 +1202,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -1241,7 +1242,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -1279,15 +1280,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.11 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.05 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.42000940 0.0D+00 0.13613 0.07932 0.00000 0.00000 0.7 +@ 0 -76.42000940 0.0D+00 0.13613 0.07932 0.00000 0.00000 0.5 @@ -1303,8 +1304,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch r3 3 2 0.87280 -0.13613 3 Bend a3 3 2 1 95.07000 -0.01697 - Restricting large step in mode 2 eval= 4.3D-01 step= 3.2D-01 new= 3.0D-01 - Restricting large step in mode 3 eval= 5.0D-02 step= 3.4D-01 new= 3.0D-01 + Restricting large step in mode 1 eval= 5.0D-02 step= 3.4D-01 new= 3.0D-01 + Restricting large step in mode 3 eval= 4.3D-01 step= 3.2D-01 new= 3.0D-01 Restricting overall step due to large component. alpha= 1.00 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -1348,7 +1349,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -1370,7 +1371,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -1388,7 +1389,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -1403,16 +1404,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000006332622 - DFT-D3 Model - s8 scale factor : -0.000006332622 - sr6 scale factor : - Loading old vectors from job with title : H2O @@ -1431,12 +1429,13 @@ H2O 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a' 15 a" - Time after variat. SCF: 0.7 - Time prior to 1st pass: 0.7 + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57352 + Max. records in memory = 4 Max. records in file = 590462 No. of bits per label = 8 No. of bits per value = 64 @@ -1445,38 +1444,39 @@ H2O File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 305860 + Max. records in memory = 7 Max. recs in file = 3148880 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12732400 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 25.86 25863986 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4177728910 -8.52D+01 9.08D-03 9.82D-02 0.8 - d= 0,ls=0.0,diis 2 -76.4291679779 -1.14D-02 1.44D-03 3.15D-03 0.9 - d= 0,ls=0.0,diis 3 -76.4294637085 -2.96D-04 5.18D-04 9.60D-04 0.9 - d= 0,ls=0.0,diis 4 -76.4295895306 -1.26D-04 7.69D-05 1.66D-05 0.9 - d= 0,ls=0.0,diis 5 -76.4295894364 9.42D-08 4.10D-05 1.75D-05 1.0 - d= 0,ls=0.0,diis 6 -76.4295911322 -1.70D-06 2.61D-06 2.12D-08 1.0 - d= 0,ls=0.0,diis 7 -76.4295911352 -2.98D-09 2.62D-07 6.43D-10 1.0 + d= 0,ls=0.0,diis 1 -76.4177717477 -8.52D+01 9.08D-03 9.82D-02 0.5 + d= 0,ls=0.0,diis 2 -76.4291669547 -1.14D-02 1.44D-03 3.15D-03 0.5 + d= 0,ls=0.0,diis 3 -76.4294626704 -2.96D-04 5.18D-04 9.60D-04 0.6 + d= 0,ls=0.0,diis 4 -76.4295884902 -1.26D-04 7.70D-05 1.67D-05 0.6 + d= 0,ls=0.0,diis 5 -76.4295883973 9.29D-08 4.10D-05 1.76D-05 0.6 + d= 0,ls=0.0,diis 6 -76.4295900962 -1.70D-06 2.61D-06 2.12D-08 0.6 + d= 0,ls=0.0,diis 7 -76.4295900992 -2.98D-09 2.62D-07 6.43D-10 0.6 - Total DFT energy = -76.429591135202 - One electron energy = -122.175973550160 - Coulomb energy = 46.234185701971 - Exchange-Corr. energy = -9.268916894181 - Nuclear repulsion energy = 8.781119939790 + Total DFT energy = -76.429590099196 + One electron energy = -122.175969937399 + Coulomb energy = 46.234181671709 + Exchange-Corr. energy = -9.268915440601 + Nuclear repulsion energy = 8.781119939716 Dispersion correction = -0.000006332622 - Numeric. integr. density = 9.999999820984 + Numeric. integr. density = 9.999998851583 - Total iterative time = 0.3s + Total iterative time = 0.2s @@ -1498,395 +1498,395 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----- ------------ --------------- ----- ------------ --------------- 10 1.004521 2 O s - Vector 2 Occ=2.000000D+00 E=-9.276963D-01 Symmetry=a' - MO Center= 5.5D-02, 7.7D-02, 5.5D-17, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.276964D-01 Symmetry=a' + MO Center= 5.5D-02, 7.7D-02, 1.9D-16, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.452994 2 O s 12 0.387553 2 O s - 1 0.219318 1 H s 33 0.180478 3 H s - 14 0.103569 2 O px 13 0.084463 2 O s - 34 -0.045244 3 H s 5 -0.041843 1 H py - 15 0.038857 2 O py 2 -0.034626 1 H s + 1 0.219319 1 H s 33 0.180478 3 H s + 14 0.103568 2 O px 13 0.084463 2 O s + 34 -0.045245 3 H s 5 -0.041842 1 H py + 15 0.038858 2 O py 2 -0.034626 1 H s - Vector 3 Occ=2.000000D+00 E=-4.745308D-01 Symmetry=a' - MO Center= 9.6D-02, 3.6D-02, -1.2D-16, r^2= 8.1D-01 + Vector 3 Occ=2.000000D+00 E=-4.745306D-01 Symmetry=a' + MO Center= 9.6D-02, 3.6D-02, -1.3D-16, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.496215 2 O py 1 0.363514 1 H s + 15 0.496215 2 O py 1 0.363515 1 H s 33 -0.352030 3 H s 18 0.153136 2 O py - 14 -0.121115 2 O px 2 0.117749 1 H s - 34 -0.112154 3 H s 17 -0.042886 2 O px - 36 0.038497 3 H px 28 -0.035411 2 O d -2 + 14 -0.121112 2 O px 2 0.117749 1 H s + 34 -0.112153 3 H s 17 -0.042886 2 O px + 36 0.038498 3 H px 28 -0.035411 2 O d -2 - Vector 4 Occ=2.000000D+00 E=-3.452472D-01 Symmetry=a' - MO Center= -1.6D-01, -9.0D-03, -1.9D-16, r^2= 7.9D-01 + Vector 4 Occ=2.000000D+00 E=-3.452474D-01 Symmetry=a' + MO Center= -1.6D-01, -9.0D-03, -2.7D-17, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.528940 2 O px 12 -0.325034 2 O s - 17 0.281305 2 O px 33 0.220062 3 H s - 1 0.213070 1 H s 11 -0.171428 2 O s - 15 0.133861 2 O py 13 -0.102432 2 O s - 34 0.081164 3 H s 2 0.075969 1 H s + 14 0.528941 2 O px 12 -0.325034 2 O s + 17 0.281306 2 O px 33 0.220064 3 H s + 1 0.213068 1 H s 11 -0.171428 2 O s + 15 0.133860 2 O py 13 -0.102432 2 O s + 34 0.081165 3 H s 2 0.075968 1 H s - Vector 5 Occ=2.000000D+00 E=-2.633722D-01 Symmetry=a" - MO Center= -8.5D-02, 2.1D-02, 1.6D-14, r^2= 7.4D-01 + Vector 5 Occ=2.000000D+00 E=-2.633723D-01 Symmetry=a" + MO Center= -8.5D-02, 2.1D-02, 1.8D-15, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.632205 2 O pz 19 0.416773 2 O pz + 16 0.632205 2 O pz 19 0.416774 2 O pz 22 0.101150 2 O pz 6 0.028097 1 H pz - 9 0.028003 1 H pz 41 0.027160 3 H pz + 9 0.028003 1 H pz 41 0.027159 3 H pz 38 0.025779 3 H pz Vector 6 Occ=0.000000D+00 E=-4.169804D-02 Symmetry=a' - MO Center= 7.3D-01, 7.1D-02, -1.5D-14, r^2= 6.2D+00 + MO Center= 7.3D-01, 7.1D-02, -1.6D-15, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.505146 3 H s 3 0.390270 1 H s - 12 -0.279487 2 O s 34 0.278677 3 H s - 13 -0.245997 2 O s 2 0.210693 1 H s - 14 -0.193891 2 O px 17 -0.164741 2 O px - 11 -0.144836 2 O s 33 0.110132 3 H s + 35 0.505144 3 H s 3 0.390276 1 H s + 12 -0.279488 2 O s 34 0.278678 3 H s + 13 -0.246006 2 O s 2 0.210698 1 H s + 14 -0.193890 2 O px 17 -0.164741 2 O px + 11 -0.144836 2 O s 33 0.110131 3 H s - Vector 7 Occ=0.000000D+00 E= 1.475908D-02 Symmetry=a' - MO Center= 6.4D-01, 4.4D-01, 1.5D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.475867D-02 Symmetry=a' + MO Center= 6.4D-01, 4.4D-01, 1.3D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.098117 1 H s 35 -1.976952 3 H s - 2 0.394300 1 H s 34 -0.373860 3 H s - 21 -0.367088 2 O py 15 -0.211861 2 O py - 18 -0.191412 2 O py 20 0.100429 2 O px - 13 -0.077567 2 O s 14 0.061699 2 O px + 3 2.098134 1 H s 35 -1.976976 3 H s + 2 0.394313 1 H s 34 -0.373872 3 H s + 21 -0.367103 2 O py 15 -0.211859 2 O py + 18 -0.191413 2 O py 20 0.100434 2 O px + 13 -0.077565 2 O s 14 0.061699 2 O px - Vector 8 Occ=0.000000D+00 E= 8.666290D-02 Symmetry=a' - MO Center= -3.4D-02, -4.6D-01, -3.3D-16, r^2= 1.0D+01 + Vector 8 Occ=0.000000D+00 E= 8.666271D-02 Symmetry=a' + MO Center= -3.4D-02, -4.6D-01, 4.1D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.855412 2 O s 35 -1.153287 3 H s - 20 1.110413 2 O px 2 -0.915603 1 H s - 34 -0.687752 3 H s 3 -0.558364 1 H s - 39 0.345587 3 H px 8 0.305255 1 H py - 21 0.280932 2 O py 14 -0.272219 2 O px + 13 2.855434 2 O s 35 -1.153269 3 H s + 20 1.110414 2 O px 2 -0.915608 1 H s + 34 -0.687761 3 H s 3 -0.558389 1 H s + 39 0.345587 3 H px 8 0.305260 1 H py + 21 0.280936 2 O py 14 -0.272218 2 O px Vector 9 Occ=0.000000D+00 E= 1.064163D-01 Symmetry=a" - MO Center= -2.4D-01, -4.2D-02, 1.6D-14, r^2= 5.9D+00 + MO Center= -2.4D-01, -4.2D-02, -9.8D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.251337 2 O pz 19 -0.293682 2 O pz 16 -0.255073 2 O pz 9 -0.142462 1 H pz - 41 -0.105026 3 H pz 31 -0.028341 2 O d 1 + 41 -0.105027 3 H pz 31 -0.028341 2 O d 1 - Vector 10 Occ=0.000000D+00 E= 1.102867D-01 Symmetry=a' - MO Center= 3.2D-01, -3.1D-01, -4.5D-15, r^2= 7.0D+00 + Vector 10 Occ=0.000000D+00 E= 1.102866D-01 Symmetry=a' + MO Center= 3.2D-01, -3.1D-01, 3.2D-15, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.188239 3 H s 20 1.042713 2 O px - 34 -0.764140 3 H s 2 -0.614728 1 H s - 3 -0.517945 1 H s 21 0.493978 2 O py - 39 -0.333274 3 H px 12 0.321727 2 O s - 33 -0.215400 3 H s 40 0.212829 3 H py + 35 1.188248 3 H s 20 1.042706 2 O px + 34 -0.764127 3 H s 2 -0.614730 1 H s + 3 -0.517953 1 H s 21 0.493987 2 O py + 39 -0.333279 3 H px 12 0.321726 2 O s + 33 -0.215400 3 H s 40 0.212831 3 H py - Vector 11 Occ=0.000000D+00 E= 1.237034D-01 Symmetry=a' - MO Center= 3.9D-01, 1.0D+00, -3.1D-16, r^2= 7.4D+00 + Vector 11 Occ=0.000000D+00 E= 1.237029D-01 Symmetry=a' + MO Center= 3.9D-01, 1.0D+00, -1.0D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.206059 1 H s 35 -1.530249 3 H s - 13 -0.941567 2 O s 8 -0.630256 1 H py - 21 -0.473996 2 O py 20 0.401767 2 O px - 7 -0.387294 1 H px 39 0.320462 3 H px - 15 0.307516 2 O py 1 -0.217076 1 H s + 3 2.206071 1 H s 35 -1.530276 3 H s + 13 -0.941538 2 O s 8 -0.630258 1 H py + 21 -0.474025 2 O py 20 0.401791 2 O px + 7 -0.387296 1 H px 39 0.320469 3 H px + 15 0.307516 2 O py 1 -0.217075 1 H s - Vector 12 Occ=0.000000D+00 E= 1.635369D-01 Symmetry=a' - MO Center= -4.3D-01, -1.4D-01, 6.8D-16, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.635364D-01 Symmetry=a' + MO Center= -4.3D-01, -1.4D-01, -1.6D-15, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.685885 2 O py 35 2.266970 3 H s - 3 -2.204592 1 H s 34 2.150736 3 H s - 2 -2.006496 1 H s 20 -0.805046 2 O px - 8 0.236331 1 H py 40 0.235308 3 H py - 18 0.216327 2 O py 39 -0.216866 3 H px + 21 2.685883 2 O py 35 2.266944 3 H s + 3 -2.204561 1 H s 34 2.150745 3 H s + 2 -2.006503 1 H s 20 -0.805044 2 O px + 8 0.236326 1 H py 40 0.235308 3 H py + 18 0.216331 2 O py 39 -0.216865 3 H px - Vector 13 Occ=0.000000D+00 E= 2.015198D-01 Symmetry=a' - MO Center= 1.3D-01, 6.5D-02, -6.1D-15, r^2= 5.1D+00 + Vector 13 Occ=0.000000D+00 E= 2.015197D-01 Symmetry=a' + MO Center= 1.3D-01, 6.5D-02, 1.5D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.718142 2 O s 2 -2.302641 1 H s - 34 -2.062708 3 H s 20 0.567537 2 O px - 7 0.524106 1 H px 39 0.494497 3 H px - 35 -0.459880 3 H s 3 -0.452636 1 H s - 40 0.334909 3 H py 17 0.222895 2 O px + 13 4.718147 2 O s 2 -2.302644 1 H s + 34 -2.062713 3 H s 20 0.567540 2 O px + 7 0.524106 1 H px 39 0.494496 3 H px + 35 -0.459878 3 H s 3 -0.452637 1 H s + 40 0.334907 3 H py 17 0.222897 2 O px Vector 14 Occ=0.000000D+00 E= 2.540921D-01 Symmetry=a" - MO Center= 5.3D-01, 4.8D-02, -6.5D-16, r^2= 3.9D+00 + MO Center= 5.3D-01, 4.8D-02, 2.5D-15, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.141056 3 H pz 9 -0.961324 1 H pz - 22 -0.112566 2 O pz 29 0.063132 2 O d -1 + 41 1.141053 3 H pz 9 -0.961327 1 H pz + 22 -0.112563 2 O pz 29 0.063132 2 O d -1 24 -0.032852 2 O d -1 - Vector 15 Occ=0.000000D+00 E= 2.652162D-01 Symmetry=a' - MO Center= -2.1D-02, 3.0D-02, -7.0D-15, r^2= 5.3D+00 + Vector 15 Occ=0.000000D+00 E= 2.652161D-01 Symmetry=a' + MO Center= -2.1D-02, 3.0D-02, 1.2D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.593542 2 O s 2 -2.432090 1 H s - 34 -2.144645 3 H s 20 1.895402 2 O px + 13 4.593536 2 O s 2 -2.432088 1 H s + 34 -2.144644 3 H s 20 1.895402 2 O px 7 -0.683803 1 H px 17 0.607963 2 O px - 21 0.605175 2 O py 40 -0.596221 3 H py - 39 -0.439715 3 H px 3 -0.428554 1 H s + 21 0.605174 2 O py 40 -0.596221 3 H py + 39 -0.439716 3 H px 3 -0.428554 1 H s - Vector 16 Occ=0.000000D+00 E= 2.945607D-01 Symmetry=a" - MO Center= 2.5D-01, 2.2D-01, -3.7D-16, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.945606D-01 Symmetry=a" + MO Center= 2.5D-01, 2.2D-01, -8.1D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.265078 1 H pz 22 -1.268799 2 O pz - 41 1.024399 3 H pz 19 -0.519379 2 O pz + 9 1.265075 1 H pz 22 -1.268799 2 O pz + 41 1.024402 3 H pz 19 -0.519379 2 O pz 16 -0.158723 2 O pz - Vector 17 Occ=0.000000D+00 E= 4.144405D-01 Symmetry=a' - MO Center= 3.9D-01, 1.8D-01, 3.5D-17, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.144404D-01 Symmetry=a' + MO Center= 3.9D-01, 1.8D-01, -3.7D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.206599 2 O py 40 -1.900066 3 H py - 7 1.666328 1 H px 8 -1.358368 1 H py - 3 -1.012713 1 H s 35 1.007635 3 H s - 39 -0.726490 3 H px 20 -0.618485 2 O px - 18 0.245789 2 O py 34 -0.209033 3 H s + 21 2.206598 2 O py 40 -1.900065 3 H py + 7 1.666330 1 H px 8 -1.358361 1 H py + 3 -1.012711 1 H s 35 1.007630 3 H s + 39 -0.726489 3 H px 20 -0.618484 2 O px + 18 0.245791 2 O py 34 -0.209030 3 H s - Vector 18 Occ=0.000000D+00 E= 4.567816D-01 Symmetry=a' - MO Center= 9.4D-01, -7.7D-01, -5.4D-16, r^2= 3.9D+00 + Vector 18 Occ=0.000000D+00 E= 4.567818D-01 Symmetry=a' + MO Center= 9.4D-01, -7.7D-01, -2.3D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.893772 2 O s 34 -3.710197 3 H s - 39 1.987754 3 H px 12 1.869494 2 O s - 40 -1.717079 3 H py 35 -1.021727 3 H s - 17 0.501009 2 O px 7 0.442726 1 H px - 33 -0.435078 3 H s 20 0.405660 2 O px + 13 3.893794 2 O s 34 -3.710173 3 H s + 39 1.987747 3 H px 12 1.869506 2 O s + 40 -1.717063 3 H py 35 -1.021718 3 H s + 17 0.501011 2 O px 7 0.442730 1 H px + 33 -0.435076 3 H s 20 0.405660 2 O px - Vector 19 Occ=0.000000D+00 E= 4.860600D-01 Symmetry=a' - MO Center= 3.2D-01, 1.1D+00, -6.1D-16, r^2= 4.0D+00 + Vector 19 Occ=0.000000D+00 E= 4.860596D-01 Symmetry=a' + MO Center= 3.2D-01, 1.1D+00, -3.6D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 5.997989 1 H s 8 -3.302657 1 H py - 34 -3.230751 3 H s 13 -2.528797 2 O s - 40 -1.554056 3 H py 3 1.400220 1 H s - 21 -1.196280 2 O py 12 -1.187161 2 O s - 39 1.076933 3 H px 18 -1.041404 2 O py + 2 5.997987 1 H s 8 -3.302659 1 H py + 34 -3.230791 3 H s 13 -2.528756 2 O s + 40 -1.554077 3 H py 3 1.400213 1 H s + 21 -1.196277 2 O py 12 -1.187144 2 O s + 39 1.076950 3 H px 18 -1.041407 2 O py - Vector 20 Occ=0.000000D+00 E= 5.889883D-01 Symmetry=a' - MO Center= 8.6D-03, 4.5D-03, -9.1D-18, r^2= 4.2D+00 + Vector 20 Occ=0.000000D+00 E= 5.889881D-01 Symmetry=a' + MO Center= 8.6D-03, 4.5D-03, 3.3D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -6.476813 3 H s 2 6.070763 1 H s - 21 -2.291020 2 O py 8 -1.873133 1 H py - 40 -1.705573 3 H py 39 1.323115 3 H px - 18 -1.060813 2 O py 35 -0.884656 3 H s - 3 0.837768 1 H s 20 0.696605 2 O px + 34 -6.476804 3 H s 2 6.070761 1 H s + 21 -2.291017 2 O py 8 -1.873131 1 H py + 40 -1.705572 3 H py 39 1.323113 3 H px + 18 -1.060812 2 O py 35 -0.884652 3 H s + 3 0.837765 1 H s 20 0.696603 2 O px - Vector 21 Occ=0.000000D+00 E= 6.959533D-01 Symmetry=a' - MO Center= 2.7D-01, 1.3D-01, 2.9D-16, r^2= 3.3D+00 + Vector 21 Occ=0.000000D+00 E= 6.959532D-01 Symmetry=a' + MO Center= 2.7D-01, 1.3D-01, -1.3D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 6.185593 2 O s 34 -4.191752 3 H s - 2 -4.090730 1 H s 20 1.478048 2 O px - 12 1.416316 2 O s 39 0.714282 3 H px + 13 6.185592 2 O s 34 -4.191754 3 H s + 2 -4.090727 1 H s 20 1.478048 2 O px + 12 1.416315 2 O s 39 0.714282 3 H px 1 0.596638 1 H s 33 0.582057 3 H s - 30 -0.571914 2 O d 0 8 0.452758 1 H py + 30 -0.571915 2 O d 0 8 0.452757 1 H py - Vector 22 Occ=0.000000D+00 E= 8.718327D-01 Symmetry=a" - MO Center= -4.0D-01, -6.0D-02, 5.4D-18, r^2= 2.0D+00 + Vector 22 Occ=0.000000D+00 E= 8.718325D-01 Symmetry=a" + MO Center= -4.0D-01, -6.0D-02, 8.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.054179 2 O d 1 22 -0.787425 2 O pz - 41 0.591808 3 H pz 9 0.578534 1 H pz - 29 -0.249198 2 O d -1 16 -0.243441 2 O pz - 19 0.077511 2 O pz 38 -0.025761 3 H pz + 41 0.591809 3 H pz 9 0.578534 1 H pz + 29 -0.249197 2 O d -1 16 -0.243442 2 O pz + 19 0.077512 2 O pz 38 -0.025761 3 H pz - Vector 23 Occ=0.000000D+00 E= 8.811064D-01 Symmetry=a' - MO Center= -3.9D-01, -6.5D-02, 1.5D-16, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 8.811061D-01 Symmetry=a' + MO Center= -3.9D-01, -6.5D-02, -3.9D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.871866 2 O s 32 -0.808750 2 O d 2 - 7 0.697428 1 H px 39 0.664749 3 H px - 34 -0.647806 3 H s 2 -0.597325 1 H s - 30 0.573615 2 O d 0 12 0.567067 2 O s - 20 -0.544984 2 O px 28 -0.451266 2 O d -2 + 13 0.871873 2 O s 32 -0.808749 2 O d 2 + 7 0.697428 1 H px 39 0.664748 3 H px + 34 -0.647807 3 H s 2 -0.597332 1 H s + 30 0.573615 2 O d 0 12 0.567068 2 O s + 20 -0.544983 2 O px 28 -0.451266 2 O d -2 - Vector 24 Occ=0.000000D+00 E= 9.101687D-01 Symmetry=a" - MO Center= 3.7D-02, 1.3D-03, -1.3D-15, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 9.101686D-01 Symmetry=a" + MO Center= 3.7D-02, 1.3D-03, -9.9D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.154349 2 O d -1 9 -0.765342 1 H pz - 41 0.734916 3 H pz 31 0.282596 2 O d 1 + 29 1.154349 2 O d -1 9 -0.765343 1 H pz + 41 0.734915 3 H pz 31 0.282595 2 O d 1 38 -0.066687 3 H pz 6 0.054885 1 H pz 22 0.037738 2 O pz 16 0.033315 2 O pz Vector 25 Occ=0.000000D+00 E= 1.006130D+00 Symmetry=a' - MO Center= 1.2D-01, 1.0D-01, 2.9D-16, r^2= 2.0D+00 + MO Center= 1.2D-01, 1.0D-01, 3.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.239907 2 O s 2 -2.469958 1 H s - 34 -2.264484 3 H s 12 1.353747 2 O s - 17 1.090694 2 O px 8 0.764855 1 H py - 20 0.725124 2 O px 40 -0.627652 3 H py - 32 0.581375 2 O d 2 33 0.547331 3 H s + 13 3.239907 2 O s 2 -2.469968 1 H s + 34 -2.264473 3 H s 12 1.353746 2 O s + 17 1.090694 2 O px 8 0.764859 1 H py + 20 0.725124 2 O px 40 -0.627650 3 H py + 32 0.581376 2 O d 2 33 0.547331 3 H s Vector 26 Occ=0.000000D+00 E= 1.134018D+00 Symmetry=a" - MO Center= 1.8D-01, 1.3D-01, 2.0D-16, r^2= 1.6D+00 + MO Center= 1.8D-01, 1.3D-01, 4.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.569733 2 O pz 16 -0.944187 2 O pz - 9 -0.649357 1 H pz 41 -0.551995 3 H pz - 31 -0.383803 2 O d 1 29 0.164270 2 O d -1 + 9 -0.649357 1 H pz 41 -0.551996 3 H pz + 31 -0.383804 2 O d 1 29 0.164269 2 O d -1 22 0.132838 2 O pz 38 0.050821 3 H pz Vector 27 Occ=0.000000D+00 E= 1.160600D+00 Symmetry=a' - MO Center= -2.3D-01, -1.8D-01, 1.4D-16, r^2= 2.0D+00 + MO Center= -2.3D-01, -1.8D-01, -1.8D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.583258 1 H s 34 -3.729735 3 H s - 18 -1.919353 2 O py 8 -1.512972 1 H py - 39 1.340736 3 H px 21 -0.986253 2 O py - 40 -0.848666 3 H py 13 -0.827098 2 O s - 7 -0.707489 1 H px 28 0.682480 2 O d -2 + 2 4.583252 1 H s 34 -3.729734 3 H s + 18 -1.919351 2 O py 8 -1.512970 1 H py + 39 1.340734 3 H px 21 -0.986251 2 O py + 40 -0.848666 3 H py 13 -0.827097 2 O s + 7 -0.707488 1 H px 28 0.682481 2 O d -2 Vector 28 Occ=0.000000D+00 E= 1.253808D+00 Symmetry=a' - MO Center= -3.1D-01, 1.0D-01, 8.7D-16, r^2= 1.8D+00 + MO Center= -3.1D-01, 1.0D-01, 6.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.782940 2 O s 17 1.623955 2 O px - 34 -1.511304 3 H s 1 -0.905116 1 H s - 30 -0.729293 2 O d 0 33 -0.686701 3 H s + 13 1.782935 2 O s 17 1.623954 2 O px + 34 -1.511306 3 H s 1 -0.905117 1 H s + 30 -0.729293 2 O d 0 33 -0.686700 3 H s 14 -0.677060 2 O px 11 0.507140 2 O s - 2 0.489139 1 H s 8 -0.400568 1 H py + 2 0.489148 1 H s 8 -0.400570 1 H py Vector 29 Occ=0.000000D+00 E= 1.653288D+00 Symmetry=a' - MO Center= 3.3D-01, 6.9D-02, -3.7D-16, r^2= 1.8D+00 + MO Center= 3.3D-01, 6.9D-02, 3.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.019511 2 O py 2 -0.808583 1 H s - 34 0.778438 3 H s 7 0.757215 1 H px - 4 -0.732761 1 H px 18 0.690691 2 O py + 21 1.019511 2 O py 2 -0.808584 1 H s + 34 0.778438 3 H s 7 0.757216 1 H px + 4 -0.732763 1 H px 18 0.690692 2 O py 37 0.669685 3 H py 39 -0.574109 3 H px 28 0.523978 2 O d -2 40 -0.515987 3 H py Vector 30 Occ=0.000000D+00 E= 1.674157D+00 Symmetry=a" - MO Center= 3.3D-01, -9.7D-02, 6.9D-16, r^2= 1.5D+00 + MO Center= 3.3D-01, -9.7D-02, 3.5D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.049615 3 H pz 6 -0.771527 1 H pz - 29 0.768704 2 O d -1 31 0.284021 2 O d 1 - 41 -0.165738 3 H pz 19 -0.088779 2 O pz + 38 1.049614 3 H pz 6 -0.771528 1 H pz + 29 0.768705 2 O d -1 31 0.284020 2 O d 1 + 41 -0.165738 3 H pz 19 -0.088777 2 O pz 9 0.086019 1 H pz 24 -0.068013 2 O d -1 - 22 0.048722 2 O pz 16 0.037621 2 O pz + 22 0.048722 2 O pz 16 0.037620 2 O pz Vector 31 Occ=0.000000D+00 E= 1.771473D+00 Symmetry=a" - MO Center= 3.5D-01, 3.1D-01, 1.0D-16, r^2= 1.4D+00 + MO Center= 3.5D-01, 3.1D-01, 1.6D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.117194 1 H pz 38 0.792563 3 H pz - 19 -0.732216 2 O pz 31 0.593884 2 O d 1 - 29 -0.333706 2 O d -1 22 0.200219 2 O pz - 41 -0.122269 3 H pz 9 -0.113328 1 H pz + 6 1.117193 1 H pz 38 0.792565 3 H pz + 19 -0.732216 2 O pz 31 0.593885 2 O d 1 + 29 -0.333704 2 O d -1 22 0.200219 2 O pz + 41 -0.122270 3 H pz 9 -0.113328 1 H pz 26 -0.057162 2 O d 1 16 0.041574 2 O pz - Vector 32 Occ=0.000000D+00 E= 1.970552D+00 Symmetry=a' - MO Center= 5.0D-01, -3.2D-01, 5.8D-16, r^2= 1.2D+00 + Vector 32 Occ=0.000000D+00 E= 1.970553D+00 Symmetry=a' + MO Center= 5.0D-01, -3.2D-01, 1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.920182 3 H s 2 -1.427631 1 H s - 18 1.300531 2 O py 40 0.946694 3 H py - 39 -0.915413 3 H px 8 0.785442 1 H py - 15 -0.741529 2 O py 37 -0.724900 3 H py - 12 -0.561425 2 O s 36 0.558244 3 H px + 34 1.920177 3 H s 2 -1.427636 1 H s + 18 1.300531 2 O py 40 0.946693 3 H py + 39 -0.915412 3 H px 8 0.785443 1 H py + 15 -0.741530 2 O py 37 -0.724897 3 H py + 12 -0.561417 2 O s 36 0.558246 3 H px Vector 33 Occ=0.000000D+00 E= 2.034898D+00 Symmetry=a' - MO Center= 2.2D-01, 1.4D-01, 5.0D-16, r^2= 1.7D+00 + MO Center= 2.2D-01, 1.4D-01, -4.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.509756 2 O s 32 -1.165318 2 O d 2 - 13 1.138914 2 O s 4 1.064667 1 H px - 2 -1.010360 1 H s 34 -0.847294 3 H s - 36 0.755497 3 H px 37 0.748666 3 H py - 28 -0.743704 2 O d -2 11 -0.597856 2 O s + 12 1.509757 2 O s 32 -1.165319 2 O d 2 + 13 1.138914 2 O s 4 1.064666 1 H px + 2 -1.010359 1 H s 34 -0.847295 3 H s + 36 0.755496 3 H px 37 0.748669 3 H py + 28 -0.743703 2 O d -2 11 -0.597857 2 O s Vector 34 Occ=0.000000D+00 E= 2.144729D+00 Symmetry=a' - MO Center= 2.9D-01, 5.2D-01, 6.0D-17, r^2= 1.3D+00 + MO Center= 2.9D-01, 5.2D-01, 4.9D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.819805 1 H s 12 -1.491428 2 O s - 11 1.317307 2 O s 8 -1.145054 1 H py - 13 -0.966967 2 O s 18 -0.904649 2 O py - 5 0.826383 1 H py 36 0.572801 3 H px - 10 0.569032 2 O s 33 -0.509417 3 H s + 2 1.819811 1 H s 12 -1.491428 2 O s + 11 1.317307 2 O s 8 -1.145056 1 H py + 13 -0.966967 2 O s 18 -0.904655 2 O py + 5 0.826383 1 H py 36 0.572802 3 H px + 10 0.569032 2 O s 33 -0.509420 3 H s Vector 35 Occ=0.000000D+00 E= 2.333673D+00 Symmetry=a' - MO Center= 1.8D-01, 1.3D-01, 3.1D-16, r^2= 1.8D+00 + MO Center= 1.8D-01, 1.3D-01, -1.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.530630 1 H s 34 -4.259524 3 H s - 18 -3.824673 2 O py 1 2.246092 1 H s - 33 -2.076533 3 H s 28 -1.756761 2 O d -2 - 8 -1.449439 1 H py 21 -1.198241 2 O py - 40 -1.167096 3 H py 32 1.091667 2 O d 2 + 2 4.530631 1 H s 34 -4.259520 3 H s + 18 -3.824673 2 O py 1 2.246095 1 H s + 33 -2.076530 3 H s 28 -1.756761 2 O d -2 + 8 -1.449437 1 H py 21 -1.198240 2 O py + 40 -1.167096 3 H py 32 1.091666 2 O d 2 Vector 36 Occ=0.000000D+00 E= 2.581563D+00 Symmetry=a' - MO Center= 1.3D-01, 5.7D-02, 1.9D-16, r^2= 1.7D+00 + MO Center= 1.3D-01, 5.7D-02, 3.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.668635 2 O s 13 4.486359 2 O s - 2 -3.261775 1 H s 34 -3.254588 3 H s - 17 2.338644 2 O px 11 -1.617589 2 O s - 33 -1.543569 3 H s 1 -1.534407 1 H s - 30 -1.002375 2 O d 0 5 0.880550 1 H py + 12 5.668635 2 O s 13 4.486358 2 O s + 2 -3.261763 1 H s 34 -3.254600 3 H s + 17 2.338647 2 O px 11 -1.617590 2 O s + 33 -1.543574 3 H s 1 -1.534401 1 H s + 30 -1.002375 2 O d 0 5 0.880548 1 H py - Vector 37 Occ=0.000000D+00 E= 3.171853D+00 Symmetry=a" - MO Center= -1.4D-01, 2.1D-03, -3.6D-16, r^2= 7.5D-01 + Vector 37 Occ=0.000000D+00 E= 3.171852D+00 Symmetry=a" + MO Center= -1.4D-01, 2.1D-03, -7.3D-16, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.191860 2 O d 1 31 -0.709863 2 O d 1 - 41 -0.361725 3 H pz 22 0.301619 2 O pz - 9 -0.226647 1 H pz 19 0.166580 2 O pz + 26 1.191860 2 O d 1 31 -0.709864 2 O d 1 + 41 -0.361726 3 H pz 22 0.301618 2 O pz + 9 -0.226646 1 H pz 19 0.166580 2 O pz 38 0.090472 3 H pz 6 0.066968 1 H pz 16 -0.039284 2 O pz - Vector 38 Occ=0.000000D+00 E= 3.181426D+00 Symmetry=a' - MO Center= -1.5D-01, 9.9D-03, -3.4D-16, r^2= 7.8D-01 + Vector 38 Occ=0.000000D+00 E= 3.181425D+00 Symmetry=a' + MO Center= -1.5D-01, 9.9D-03, -3.5D-16, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.947733 2 O d 2 32 -0.581954 2 O d 2 - 12 0.547057 2 O s 23 0.536372 2 O d -2 - 25 -0.502421 2 O d 0 28 -0.354531 2 O d -2 + 12 0.547058 2 O s 23 0.536373 2 O d -2 + 25 -0.502420 2 O d 0 28 -0.354531 2 O d -2 7 0.342151 1 H px 39 0.297912 3 H px - 20 -0.259924 2 O px 30 0.238040 2 O d 0 + 20 -0.259924 2 O px 30 0.238039 2 O d 0 - Vector 39 Occ=0.000000D+00 E= 3.194086D+00 Symmetry=a" - MO Center= -1.0D-01, 2.5D-02, 2.7D-16, r^2= 7.6D-01 + Vector 39 Occ=0.000000D+00 E= 3.194085D+00 Symmetry=a" + MO Center= -1.0D-01, 2.5D-02, 3.5D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.202071 2 O d -1 29 -0.727963 2 O d -1 - 9 0.399545 1 H pz 41 -0.228714 3 H pz - 6 -0.142902 1 H pz 22 -0.089306 2 O pz + 9 0.399545 1 H pz 41 -0.228713 3 H pz + 6 -0.142902 1 H pz 22 -0.089307 2 O pz 38 0.061699 3 H pz 19 -0.041283 2 O pz - 31 -0.025777 2 O d 1 + 31 -0.025775 2 O d 1 Vector 40 Occ=0.000000D+00 E= 3.453502D+00 Symmetry=a' - MO Center= -2.6D-03, -7.8D-04, 1.2D-16, r^2= 8.6D-01 + MO Center= -2.6D-03, -7.8D-04, 1.3D-16, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.084607 2 O s 13 1.354550 2 O s - 17 1.319646 2 O px 34 -1.210954 3 H s - 33 -1.117475 3 H s 2 -1.081804 1 H s - 25 -1.053061 2 O d 0 1 -0.936499 1 H s - 36 0.677419 3 H px 5 0.623728 1 H py + 12 3.084609 2 O s 13 1.354550 2 O s + 17 1.319644 2 O px 34 -1.210944 3 H s + 33 -1.117471 3 H s 2 -1.081815 1 H s + 25 -1.053062 2 O d 0 1 -0.936506 1 H s + 36 0.677417 3 H px 5 0.623732 1 H py Vector 41 Occ=0.000000D+00 E= 3.699520D+00 Symmetry=a' - MO Center= -5.3D-02, 7.2D-02, -1.6D-16, r^2= 8.8D-01 + MO Center= -5.3D-02, 7.2D-02, -1.7D-16, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.452048 1 H s 18 -2.191703 2 O py - 1 1.639707 1 H s 34 -1.630001 3 H s - 23 -1.065676 2 O d -2 12 -0.984765 2 O s - 5 -0.949360 1 H py 33 -0.918985 3 H s - 8 -0.810696 1 H py 27 0.721889 2 O d 2 + 1 1.639704 1 H s 34 -1.630002 3 H s + 23 -1.065678 2 O d -2 12 -0.984759 2 O s + 5 -0.949358 1 H py 33 -0.918989 3 H s + 8 -0.810696 1 H py 27 0.721888 2 O d 2 center of mass @@ -1895,9 +1895,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 4.283643095622 0.676068205162 0.000000000000 - 0.676068205162 2.659291299904 0.000000000000 - 0.000000000000 0.000000000000 6.942934395527 + 4.283643095712 0.676068205130 0.000000000000 + 0.676068205130 2.659291299923 0.000000000000 + 0.000000000000 0.000000000000 6.942934395635 Multipole analysis of the density --------------------------------- @@ -1906,22 +1906,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.691777 0.426264 0.426264 -0.160752 - 1 0 1 0 0.166720 -0.253360 -0.253360 0.673440 + 1 1 0 0 0.691775 0.426264 0.426264 -0.160752 + 1 0 1 0 0.166724 -0.253358 -0.253358 0.673440 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -4.771894 -3.592641 -3.592641 2.413389 - 2 1 1 0 -0.379754 0.176605 0.176605 -0.732963 + 2 2 0 0 -4.771897 -3.592643 -3.592643 2.413389 + 2 1 1 0 -0.379748 0.176607 0.176607 -0.732963 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -3.466005 -3.875091 -3.875091 4.284177 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -5.928791 -2.964396 -2.964396 0.000000 + 2 0 2 0 -3.466004 -3.875091 -3.875091 4.284177 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -5.928790 -2.964395 -2.964395 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values Line search: - step= 1.00 grad=-4.6D-02 hess= 3.7D-02 energy= -76.429591 mode=downhill + step= 1.00 grad=-4.6D-02 hess= 3.7D-02 energy= -76.429590 mode=downhill new step= 0.63 predicted energy= -76.434555 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -1941,9 +1941,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.27193747 0.87523904 0.00000000 - 2 O 8.0000 -0.12594515 -0.01016320 0.00000000 - 3 H 1.0000 0.67100251 -0.56839754 0.00000000 + 1 H 1.0000 0.27193830 0.87523762 0.00000000 + 2 O 8.0000 -0.12594496 -0.01016411 0.00000000 + 3 H 1.0000 0.67100149 -0.56839521 0.00000000 Atomic Mass ----------- @@ -1952,13 +1952,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.0653754932 + Effective nuclear repulsion energy (a.u.) 9.0653900719 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1221163709 0.4262010545 0.0000000000 + -0.1221139303 0.4261890062 0.0000000000 Symmetry information -------------------- @@ -2009,7 +2009,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -2031,7 +2031,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -2049,7 +2049,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -2064,16 +2064,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004139493 - DFT-D3 Model - s8 scale factor : -0.000004139579 - sr6 scale factor : - Loading old vectors from job with title : H2O @@ -2092,12 +2089,13 @@ H2O 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 1.0 - Time prior to 1st pass: 1.0 + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57352 + Max. records in memory = 4 Max. records in file = 590462 No. of bits per label = 8 No. of bits per value = 64 @@ -2106,37 +2104,38 @@ H2O File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 305860 + Max. records in memory = 7 Max. recs in file = 3148880 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12732400 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 25.86 25863986 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4317316113 -8.55D+01 2.97D-03 1.07D-02 1.1 - d= 0,ls=0.0,diis 2 -76.4328054568 -1.07D-03 7.40D-04 1.01D-03 1.2 - d= 0,ls=0.0,diis 3 -76.4327736882 3.18D-05 4.08D-04 1.45D-03 1.2 - d= 0,ls=0.0,diis 4 -76.4329054521 -1.32D-04 8.98D-05 5.03D-05 1.2 - d= 0,ls=0.0,diis 5 -76.4329106100 -5.16D-06 9.00D-06 3.27D-07 1.2 - d= 0,ls=0.0,diis 6 -76.4329106476 -3.76D-08 9.91D-07 7.29D-09 1.3 + d= 0,ls=0.0,diis 1 -76.4317327862 -8.55D+01 2.97D-03 1.07D-02 0.7 + d= 0,ls=0.0,diis 2 -76.4328067738 -1.07D-03 7.40D-04 1.01D-03 0.7 + d= 0,ls=0.0,diis 3 -76.4327749716 3.18D-05 4.08D-04 1.45D-03 0.7 + d= 0,ls=0.0,diis 4 -76.4329068074 -1.32D-04 8.98D-05 5.03D-05 0.8 + d= 0,ls=0.0,diis 5 -76.4329119650 -5.16D-06 9.00D-06 3.27D-07 0.8 + d= 0,ls=0.0,diis 6 -76.4329120026 -3.76D-08 9.92D-07 7.30D-09 0.8 - Total DFT energy = -76.432910647585 - One electron energy = -122.678307340574 - Coulomb energy = 46.477950704859 - Exchange-Corr. energy = -9.297925365486 - Nuclear repulsion energy = 9.065375493195 + Total DFT energy = -76.432912002622 + One electron energy = -122.678336023664 + Coulomb energy = 46.477966644892 + Exchange-Corr. energy = -9.297928556250 + Nuclear repulsion energy = 9.065390071893 - Dispersion correction = -0.000004139579 + Dispersion correction = -0.000004139493 - Numeric. integr. density = 9.999998866176 + Numeric. integr. density = 10.000000310081 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -2158,403 +2157,403 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----- ------------ --------------- ----- ------------ --------------- 10 1.004548 2 O s - Vector 2 Occ=2.000000D+00 E=-9.417310D-01 Symmetry=a' - MO Center= 7.6D-02, 4.6D-02, 9.5D-32, r^2= 4.9D-01 + Vector 2 Occ=2.000000D+00 E=-9.417323D-01 Symmetry=a' + MO Center= 7.6D-02, 4.6D-02, -5.5D-18, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.449313 2 O s 12 0.360506 2 O s - 1 0.217601 1 H s 33 0.215943 3 H s - 14 0.113658 2 O px 13 0.077310 2 O s - 5 -0.042494 1 H py 34 -0.037465 3 H s - 2 -0.037004 1 H s 15 0.031786 2 O py + 11 0.449313 2 O s 12 0.360504 2 O s + 1 0.217601 1 H s 33 0.215945 3 H s + 14 0.113659 2 O px 13 0.077309 2 O s + 5 -0.042494 1 H py 34 -0.037464 3 H s + 2 -0.037003 1 H s 15 0.031786 2 O py - Vector 3 Occ=2.000000D+00 E=-4.788205D-01 Symmetry=a' - MO Center= 8.9D-02, 4.8D-02, -8.1D-17, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.788209D-01 Symmetry=a' + MO Center= 8.9D-02, 4.8D-02, -7.9D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.497328 2 O py 1 0.363861 1 H s - 33 -0.363447 3 H s 18 0.146396 2 O py - 14 -0.136531 2 O px 2 0.125571 1 H s - 34 -0.125347 3 H s 17 -0.040398 2 O px + 33 -0.363448 3 H s 18 0.146396 2 O py + 14 -0.136532 2 O px 2 0.125571 1 H s + 34 -0.125348 3 H s 17 -0.040398 2 O px 36 0.039227 3 H px 28 -0.037297 2 O d -2 - Vector 4 Occ=2.000000D+00 E=-3.533958D-01 Symmetry=a' - MO Center= -1.8D-01, -2.4D-02, -1.5D-16, r^2= 7.6D-01 + Vector 4 Occ=2.000000D+00 E=-3.533961D-01 Symmetry=a' + MO Center= -1.8D-01, -2.4D-02, -5.6D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.524123 2 O px 12 -0.345655 2 O s - 17 0.266857 2 O px 1 0.220273 1 H s + 14 0.524123 2 O px 12 -0.345656 2 O s + 17 0.266856 2 O px 1 0.220273 1 H s 33 0.220584 3 H s 11 -0.179069 2 O s - 15 0.144084 2 O py 13 -0.107511 2 O s + 15 0.144084 2 O py 13 -0.107512 2 O s 2 0.075034 1 H s 34 0.075327 3 H s - Vector 5 Occ=2.000000D+00 E=-2.664013D-01 Symmetry=a" - MO Center= -8.0D-02, 2.5D-03, 1.3D-15, r^2= 7.3D-01 + Vector 5 Occ=2.000000D+00 E=-2.664010D-01 Symmetry=a" + MO Center= -8.0D-02, 2.5D-03, -2.3D-17, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631895 2 O pz 19 0.415192 2 O pz - 22 0.099038 2 O pz 6 0.028284 1 H pz + 22 0.099039 2 O pz 6 0.028284 1 H pz 38 0.028189 3 H pz 9 0.027693 1 H pz - 41 0.027656 3 H pz + 41 0.027657 3 H pz - Vector 6 Occ=0.000000D+00 E=-3.772640D-02 Symmetry=a' - MO Center= 7.4D-01, 2.2D-01, -2.4D-16, r^2= 6.4D+00 + Vector 6 Occ=0.000000D+00 E=-3.772653D-02 Symmetry=a' + MO Center= 7.4D-01, 2.2D-01, -1.2D-15, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.471627 3 H s 3 0.467091 1 H s - 12 -0.268457 2 O s 13 -0.255881 2 O s - 34 0.228293 3 H s 2 0.225824 1 H s - 14 -0.169857 2 O px 17 -0.145602 2 O px - 11 -0.138743 2 O s 33 0.070654 3 H s + 35 0.471626 3 H s 3 0.467096 1 H s + 12 -0.268457 2 O s 13 -0.255888 2 O s + 34 0.228293 3 H s 2 0.225827 1 H s + 14 -0.169856 2 O px 17 -0.145601 2 O px + 11 -0.138743 2 O s 33 0.070652 3 H s - Vector 7 Occ=0.000000D+00 E= 1.796174D-02 Symmetry=a' - MO Center= 7.1D-01, 2.3D-01, -8.9D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.796132D-02 Symmetry=a' + MO Center= 7.1D-01, 2.3D-01, -8.0D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.227236 1 H s 35 -2.222853 3 H s - 2 0.395628 1 H s 34 -0.394702 3 H s - 21 -0.378808 2 O py 15 -0.194573 2 O py - 18 -0.182001 2 O py 20 0.104491 2 O px - 14 0.053842 2 O px 17 0.050199 2 O px + 3 2.227262 1 H s 35 -2.222884 3 H s + 2 0.395643 1 H s 34 -0.394718 3 H s + 21 -0.378824 2 O py 15 -0.194571 2 O py + 18 -0.182003 2 O py 20 0.104496 2 O px + 14 0.053841 2 O px 17 0.050199 2 O px - Vector 8 Occ=0.000000D+00 E= 8.930809D-02 Symmetry=a' - MO Center= -3.3D-01, -8.1D-02, 2.7D-15, r^2= 9.6D+00 + Vector 8 Occ=0.000000D+00 E= 8.930773D-02 Symmetry=a' + MO Center= -3.3D-01, -8.1D-02, -6.0D-15, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.019612 2 O s 20 1.294150 2 O px - 2 -0.983522 1 H s 34 -0.974657 3 H s - 35 -0.816784 3 H s 3 -0.800657 1 H s - 21 0.356950 2 O py 8 0.306859 1 H py - 39 0.286226 3 H px 14 -0.253873 2 O px + 13 3.019637 2 O s 20 1.294147 2 O px + 2 -0.983524 1 H s 34 -0.974669 3 H s + 35 -0.816779 3 H s 3 -0.800673 1 H s + 21 0.356950 2 O py 8 0.306863 1 H py + 39 0.286227 3 H px 14 -0.253872 2 O px Vector 9 Occ=0.000000D+00 E= 1.063205D-01 Symmetry=a" - MO Center= -2.5D-01, -4.5D-02, -3.8D-15, r^2= 5.9D+00 + MO Center= -2.5D-01, -4.5D-02, 1.4D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.258822 2 O pz 19 -0.286140 2 O pz - 16 -0.253430 2 O pz 9 -0.130958 1 H pz - 41 -0.129364 3 H pz 31 -0.031161 2 O d 1 + 22 1.258823 2 O pz 19 -0.286140 2 O pz + 16 -0.253430 2 O pz 9 -0.130957 1 H pz + 41 -0.129365 3 H pz 31 -0.031161 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.177856D-01 Symmetry=a' - MO Center= 3.1D-01, 7.6D-02, 3.7D-15, r^2= 7.8D+00 + MO Center= 3.1D-01, 7.6D-02, -9.2D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.128754 2 O s 20 -0.888923 2 O px - 35 -0.628584 3 H s 3 -0.548758 1 H s - 34 0.352292 3 H s 2 0.344484 1 H s - 8 0.317578 1 H py 39 0.314165 3 H px - 12 -0.276073 2 O s 21 -0.254827 2 O py + 13 1.128762 2 O s 20 -0.888930 2 O px + 35 -0.628534 3 H s 3 -0.548802 1 H s + 34 0.352281 3 H s 2 0.344482 1 H s + 8 0.317588 1 H py 39 0.314156 3 H px + 12 -0.276071 2 O s 21 -0.254818 2 O py - Vector 11 Occ=0.000000D+00 E= 1.294797D-01 Symmetry=a' - MO Center= 6.8D-01, 2.6D-01, 2.6D-17, r^2= 7.7D+00 + Vector 11 Occ=0.000000D+00 E= 1.294796D-01 Symmetry=a' + MO Center= 6.8D-01, 2.6D-01, 4.3D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.185833 1 H s 35 -2.153095 3 H s - 21 -0.643756 2 O py 39 0.562225 3 H px - 8 -0.537762 1 H py 7 -0.354306 1 H px - 15 0.339240 2 O py 40 -0.270584 3 H py - 20 0.186801 2 O px 1 -0.184618 1 H s + 3 2.185850 1 H s 35 -2.153151 3 H s + 21 -0.643808 2 O py 39 0.562244 3 H px + 8 -0.537762 1 H py 7 -0.354304 1 H px + 15 0.339241 2 O py 40 -0.270595 3 H py + 20 0.186806 2 O px 1 -0.184613 1 H s - Vector 12 Occ=0.000000D+00 E= 1.639361D-01 Symmetry=a' - MO Center= -4.5D-01, -1.0D-01, 6.7D-16, r^2= 8.5D+00 + Vector 12 Occ=0.000000D+00 E= 1.639355D-01 Symmetry=a' + MO Center= -4.5D-01, -1.0D-01, 3.3D-19, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.685031 2 O py 3 -2.317362 1 H s - 35 2.320848 3 H s 2 -2.200095 1 H s - 34 2.208328 3 H s 20 -0.743898 2 O px - 8 0.274535 1 H py 18 0.237367 2 O py - 40 0.206771 3 H py 39 -0.196050 3 H px + 21 2.685023 2 O py 3 -2.317327 1 H s + 35 2.320809 3 H s 2 -2.200112 1 H s + 34 2.208336 3 H s 20 -0.743893 2 O px + 8 0.274531 1 H py 18 0.237372 2 O py + 40 0.206767 3 H py 39 -0.196043 3 H px - Vector 13 Occ=0.000000D+00 E= 2.091408D-01 Symmetry=a' - MO Center= 1.8D-01, 7.5D-02, -1.7D-15, r^2= 4.8D+00 + Vector 13 Occ=0.000000D+00 E= 2.091412D-01 Symmetry=a' + MO Center= 1.8D-01, 7.5D-02, 9.2D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.592939 2 O s 2 -2.216689 1 H s - 34 -2.207090 3 H s 20 0.601900 2 O px - 7 0.577623 1 H px 40 0.432515 3 H py - 39 0.418719 3 H px 3 -0.403759 1 H s - 35 -0.404567 3 H s 17 0.210701 2 O px + 13 4.592936 2 O s 2 -2.216688 1 H s + 34 -2.207100 3 H s 20 0.601903 2 O px + 7 0.577625 1 H px 40 0.432519 3 H py + 39 0.418714 3 H px 3 -0.403757 1 H s + 35 -0.404563 3 H s 17 0.210701 2 O px - Vector 14 Occ=0.000000D+00 E= 2.592984D-01 Symmetry=a" - MO Center= 5.0D-01, 1.6D-01, 2.2D-16, r^2= 3.8D+00 + Vector 14 Occ=0.000000D+00 E= 2.592986D-01 Symmetry=a" + MO Center= 5.0D-01, 1.6D-01, 1.9D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -1.107489 3 H pz 9 1.098551 1 H pz + 41 -1.107486 3 H pz 9 1.098558 1 H pz 29 -0.066110 2 O d -1 24 0.034067 2 O d -1 - Vector 15 Occ=0.000000D+00 E= 2.635439D-01 Symmetry=a' - MO Center= -1.4D-02, 2.0D-02, -3.3D-15, r^2= 5.3D+00 + Vector 15 Occ=0.000000D+00 E= 2.635437D-01 Symmetry=a' + MO Center= -1.4D-02, 2.0D-02, 7.8D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.755421 2 O s 2 -2.368969 1 H s - 34 -2.356669 3 H s 20 1.934545 2 O px - 7 -0.645044 1 H px 17 0.637089 2 O px - 21 0.537134 2 O py 40 -0.528218 3 H py - 39 -0.435486 3 H px 3 -0.406481 1 H s + 13 4.755426 2 O s 2 -2.368965 1 H s + 34 -2.356678 3 H s 20 1.934546 2 O px + 7 -0.645042 1 H px 17 0.637090 2 O px + 21 0.537131 2 O py 40 -0.528216 3 H py + 39 -0.435486 3 H px 3 -0.406479 1 H s Vector 16 Occ=0.000000D+00 E= 2.935286D-01 Symmetry=a" - MO Center= 3.0D-01, 1.1D-01, 4.7D-16, r^2= 4.4D+00 + MO Center= 3.0D-01, 1.1D-01, -2.5D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.262173 2 O pz 9 1.147976 1 H pz - 41 1.135996 3 H pz 19 -0.545360 2 O pz + 22 -1.262172 2 O pz 9 1.147969 1 H pz + 41 1.136003 3 H pz 19 -0.545362 2 O pz 16 -0.161891 2 O pz 31 0.027294 2 O d 1 - Vector 17 Occ=0.000000D+00 E= 4.234420D-01 Symmetry=a' - MO Center= 3.9D-01, 1.3D-01, -3.3D-17, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.234424D-01 Symmetry=a' + MO Center= 3.9D-01, 1.3D-01, 6.0D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -2.217030 3 H py 21 2.155051 2 O py - 7 1.728227 1 H px 8 -1.556217 1 H py - 3 -1.057299 1 H s 35 1.057100 3 H s - 2 0.729132 1 H s 34 -0.731002 3 H s - 39 -0.685300 3 H px 20 -0.594950 2 O px + 40 -2.217040 3 H py 21 2.155050 2 O py + 7 1.728231 1 H px 8 -1.556219 1 H py + 3 -1.057300 1 H s 35 1.057101 3 H s + 2 0.729146 1 H s 34 -0.731015 3 H s + 39 -0.685303 3 H px 20 -0.594950 2 O px Vector 18 Occ=0.000000D+00 E= 4.730394D-01 Symmetry=a' MO Center= 6.7D-01, 1.5D-01, -2.1D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.994811 2 O s 34 -2.757982 3 H s - 2 -2.538828 1 H s 12 2.358695 2 O s - 39 1.501426 3 H px 8 1.453662 1 H py - 40 -0.948630 3 H py 7 0.781530 1 H px - 35 -0.623402 3 H s 3 -0.570022 1 H s + 13 4.994826 2 O s 34 -2.757859 3 H s + 2 -2.538974 1 H s 12 2.358703 2 O s + 39 1.501378 3 H px 8 1.453743 1 H py + 40 -0.948566 3 H py 7 0.781546 1 H px + 35 -0.623369 3 H s 3 -0.570055 1 H s - Vector 19 Occ=0.000000D+00 E= 4.939837D-01 Symmetry=a' - MO Center= 5.3D-01, 2.2D-01, -1.5D-17, r^2= 4.8D+00 + Vector 19 Occ=0.000000D+00 E= 4.939842D-01 Symmetry=a' + MO Center= 5.3D-01, 2.2D-01, 1.8D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.220410 1 H s 34 -6.070962 3 H s - 8 -3.258858 1 H py 40 -2.454860 3 H py - 39 2.108730 3 H px 21 -1.388362 2 O py - 3 1.330776 1 H s 35 -1.301938 3 H s - 18 -1.152315 2 O py 7 -0.590122 1 H px + 2 6.220410 1 H s 34 -6.071144 3 H s + 8 -3.258847 1 H py 40 -2.454913 3 H py + 39 2.108787 3 H px 21 -1.388368 2 O py + 3 1.330758 1 H s 35 -1.301956 3 H s + 18 -1.152318 2 O py 7 -0.590097 1 H px - Vector 20 Occ=0.000000D+00 E= 5.823185D-01 Symmetry=a' - MO Center= 2.1D-02, 2.8D-02, -1.3D-16, r^2= 4.1D+00 + Vector 20 Occ=0.000000D+00 E= 5.823182D-01 Symmetry=a' + MO Center= 2.1D-02, 2.8D-02, -3.1D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.546794 1 H s 34 -6.574280 3 H s - 21 -2.215679 2 O py 8 -2.003975 1 H py - 40 -1.647465 3 H py 39 1.177700 3 H px - 18 -0.984446 2 O py 3 0.825021 1 H s - 35 -0.828371 3 H s 20 0.615549 2 O px + 2 6.546799 1 H s 34 -6.574253 3 H s + 21 -2.215668 2 O py 8 -2.003972 1 H py + 40 -1.647454 3 H py 39 1.177681 3 H px + 18 -0.984437 2 O py 3 0.825013 1 H s + 35 -0.828359 3 H s 20 0.615541 2 O px - Vector 21 Occ=0.000000D+00 E= 7.105130D-01 Symmetry=a' - MO Center= 2.4D-01, 9.1D-02, -9.0D-16, r^2= 3.1D+00 + Vector 21 Occ=0.000000D+00 E= 7.105137D-01 Symmetry=a' + MO Center= 2.4D-01, 9.1D-02, 8.5D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.942599 2 O s 2 -3.957582 1 H s - 34 -3.965337 3 H s 20 1.504547 2 O px - 12 1.279934 2 O s 30 -0.636102 2 O d 0 - 1 0.560811 1 H s 33 0.559739 3 H s - 39 0.516202 3 H px 8 0.416646 1 H py + 13 5.942581 2 O s 2 -3.957574 1 H s + 34 -3.965321 3 H s 20 1.504548 2 O px + 12 1.279925 2 O s 30 -0.636105 2 O d 0 + 1 0.560809 1 H s 33 0.559738 3 H s + 39 0.516190 3 H px 8 0.416645 1 H py - Vector 22 Occ=0.000000D+00 E= 8.720670D-01 Symmetry=a" - MO Center= -4.1D-01, -8.8D-02, -1.8D-15, r^2= 2.0D+00 + Vector 22 Occ=0.000000D+00 E= 8.720672D-01 Symmetry=a" + MO Center= -4.1D-01, -8.8D-02, -7.6D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.043459 2 O d 1 22 -0.799048 2 O pz - 9 0.589224 1 H pz 41 0.589308 3 H pz - 29 -0.286562 2 O d -1 16 -0.252169 2 O pz - 19 0.079639 2 O pz 38 -0.025445 3 H pz - 6 -0.025313 1 H pz + 31 1.043459 2 O d 1 22 -0.799049 2 O pz + 9 0.589225 1 H pz 41 0.589308 3 H pz + 29 -0.286563 2 O d -1 16 -0.252169 2 O pz + 19 0.079638 2 O pz 38 -0.025445 3 H pz + 6 -0.025314 1 H pz - Vector 23 Occ=0.000000D+00 E= 8.843115D-01 Symmetry=a' - MO Center= -3.4D-01, -7.1D-02, 3.1D-15, r^2= 2.2D+00 + Vector 23 Occ=0.000000D+00 E= 8.843120D-01 Symmetry=a' + MO Center= -3.4D-01, -7.1D-02, 6.9D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.111411 2 O s 32 -0.869245 2 O d 2 - 34 -0.751656 3 H s 2 -0.745916 1 H s - 7 0.714133 1 H px 39 0.667838 3 H px - 12 0.565389 2 O s 28 -0.517871 2 O d -2 - 20 -0.474396 2 O px 30 0.450663 2 O d 0 + 13 1.111419 2 O s 32 -0.869247 2 O d 2 + 34 -0.751658 3 H s 2 -0.745923 1 H s + 7 0.714133 1 H px 39 0.667837 3 H px + 12 0.565388 2 O s 28 -0.517874 2 O d -2 + 20 -0.474393 2 O px 30 0.450657 2 O d 0 - Vector 24 Occ=0.000000D+00 E= 9.139047D-01 Symmetry=a" - MO Center= 2.5D-02, 2.9D-02, -8.9D-17, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 9.139049D-01 Symmetry=a" + MO Center= 2.5D-02, 2.9D-02, -4.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.158136 2 O d -1 9 -0.786393 1 H pz - 41 0.785573 3 H pz 31 0.318444 2 O d 1 - 38 -0.051921 3 H pz 6 0.051435 1 H pz + 29 1.158137 2 O d -1 9 -0.786395 1 H pz + 41 0.785575 3 H pz 31 0.318445 2 O d 1 + 38 -0.051920 3 H pz 6 0.051435 1 H pz - Vector 25 Occ=0.000000D+00 E= 1.001801D+00 Symmetry=a' - MO Center= 7.9D-02, 4.8D-02, -1.4D-15, r^2= 2.1D+00 + Vector 25 Occ=0.000000D+00 E= 1.001800D+00 Symmetry=a' + MO Center= 7.9D-02, 4.8D-02, -6.0D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.616055 2 O s 2 -2.582497 1 H s - 34 -2.572414 3 H s 12 1.544986 2 O s - 17 1.204856 2 O px 8 0.758888 1 H py - 20 0.715423 2 O px 40 -0.654194 3 H py - 14 -0.542361 2 O px 30 0.541049 2 O d 0 + 13 3.616077 2 O s 2 -2.582506 1 H s + 34 -2.572432 3 H s 12 1.544999 2 O s + 17 1.204862 2 O px 8 0.758889 1 H py + 20 0.715423 2 O px 40 -0.654196 3 H py + 14 -0.542362 2 O px 30 0.541049 2 O d 0 Vector 26 Occ=0.000000D+00 E= 1.139517D+00 Symmetry=a" - MO Center= 2.1D-01, 8.3D-02, 3.4D-16, r^2= 1.6D+00 + MO Center= 2.1D-01, 8.3D-02, 4.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.599067 2 O pz 16 -0.945111 2 O pz - 9 -0.618780 1 H pz 41 -0.614465 3 H pz - 31 -0.424733 2 O d 1 22 0.151206 2 O pz - 29 0.119694 2 O d -1 + 19 1.599069 2 O pz 16 -0.945111 2 O pz + 9 -0.618778 1 H pz 41 -0.614468 3 H pz + 31 -0.424735 2 O d 1 22 0.151206 2 O pz + 29 0.119691 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.169033D+00 Symmetry=a' - MO Center= -2.7D-01, -5.6D-02, -1.5D-17, r^2= 2.0D+00 + MO Center= -2.7D-01, -5.6D-02, 3.8D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.740650 1 H s 34 -4.707146 3 H s - 18 -1.903385 2 O py 8 -1.662904 1 H py - 39 1.481007 3 H px 40 -1.049508 3 H py - 21 -0.963232 2 O py 7 -0.732364 1 H px - 28 0.678050 2 O d -2 15 0.575108 2 O py + 2 4.740658 1 H s 34 -4.707192 3 H s + 18 -1.903382 2 O py 8 -1.662911 1 H py + 39 1.481011 3 H px 40 -1.049516 3 H py + 21 -0.963230 2 O py 7 -0.732365 1 H px + 28 0.678049 2 O d -2 15 0.575106 2 O py - Vector 28 Occ=0.000000D+00 E= 1.262520D+00 Symmetry=a' - MO Center= -2.3D-01, -3.3D-02, 1.4D-15, r^2= 1.8D+00 + Vector 28 Occ=0.000000D+00 E= 1.262521D+00 Symmetry=a' + MO Center= -2.3D-01, -3.3D-02, 5.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.590825 2 O s 17 1.526281 2 O px - 1 -0.869000 1 H s 33 -0.860129 3 H s - 30 -0.765941 2 O d 0 14 -0.628377 2 O px - 11 0.523379 2 O s 12 -0.433768 2 O s - 34 -0.425060 3 H s 18 0.402606 2 O py + 13 1.590810 2 O s 17 1.526274 2 O px + 1 -0.868998 1 H s 33 -0.860137 3 H s + 30 -0.765942 2 O d 0 14 -0.628374 2 O px + 11 0.523380 2 O s 12 -0.433770 2 O s + 34 -0.424993 3 H s 18 0.402626 2 O py - Vector 29 Occ=0.000000D+00 E= 1.680692D+00 Symmetry=a' - MO Center= 3.0D-01, 1.0D-01, -5.4D-17, r^2= 1.8D+00 + Vector 29 Occ=0.000000D+00 E= 1.680693D+00 Symmetry=a' + MO Center= 3.0D-01, 1.0D-01, 1.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.132226 1 H s 34 -1.129031 3 H s - 21 -1.083338 2 O py 18 -0.966994 2 O py - 7 -0.824632 1 H px 4 0.731700 1 H px - 39 0.680869 3 H px 37 -0.632324 3 H py - 28 -0.587812 2 O d -2 3 0.528539 1 H s + 2 1.132242 1 H s 34 -1.129050 3 H s + 21 -1.083341 2 O py 18 -0.967008 2 O py + 7 -0.824635 1 H px 4 0.731700 1 H px + 39 0.680874 3 H px 37 -0.632321 3 H py + 28 -0.587816 2 O d -2 3 0.528542 1 H s Vector 30 Occ=0.000000D+00 E= 1.682704D+00 Symmetry=a" - MO Center= 2.8D-01, 9.2D-02, 1.3D-16, r^2= 1.5D+00 + MO Center= 2.8D-01, 9.2D-02, 3.2D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.936514 3 H pz 6 0.926200 1 H pz - 29 -0.803063 2 O d -1 31 -0.224489 2 O d 1 - 41 0.115951 3 H pz 9 -0.113415 1 H pz + 38 -0.936508 3 H pz 6 0.926206 1 H pz + 29 -0.803064 2 O d -1 31 -0.224486 2 O d 1 + 41 0.115949 3 H pz 9 -0.113416 1 H pz 24 0.070358 2 O d -1 - Vector 31 Occ=0.000000D+00 E= 1.796856D+00 Symmetry=a" - MO Center= 4.0D-01, 1.4D-01, 2.2D-15, r^2= 1.4D+00 + Vector 31 Occ=0.000000D+00 E= 1.796857D+00 Symmetry=a" + MO Center= 4.0D-01, 1.4D-01, 2.4D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.999889 1 H pz 38 0.987625 3 H pz - 19 -0.805428 2 O pz 31 0.714695 2 O d 1 - 29 -0.203534 2 O d -1 22 0.166936 2 O pz - 41 -0.075965 3 H pz 9 -0.075072 1 H pz - 26 -0.062761 2 O d 1 + 6 0.999884 1 H pz 38 0.987634 3 H pz + 19 -0.805431 2 O pz 31 0.714701 2 O d 1 + 29 -0.203529 2 O d -1 22 0.166934 2 O pz + 41 -0.075963 3 H pz 9 -0.075071 1 H pz + 26 -0.062762 2 O d 1 - Vector 32 Occ=0.000000D+00 E= 2.010003D+00 Symmetry=a' - MO Center= 2.0D-01, 7.5D-02, -1.9D-15, r^2= 1.7D+00 + Vector 32 Occ=0.000000D+00 E= 2.010001D+00 Symmetry=a' + MO Center= 2.0D-01, 7.5D-02, 7.5D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.909384 2 O s 13 1.501903 2 O s - 34 -1.241127 3 H s 2 -1.210299 1 H s - 32 -1.210558 2 O d 2 4 1.017826 1 H px - 37 0.882204 3 H py 11 -0.786556 2 O s - 28 -0.728604 2 O d -2 36 0.655319 3 H px + 12 1.909399 2 O s 13 1.501918 2 O s + 34 -1.241120 3 H s 2 -1.210332 1 H s + 32 -1.210562 2 O d 2 4 1.017823 1 H px + 37 0.882201 3 H py 11 -0.786562 2 O s + 28 -0.728599 2 O d -2 36 0.655321 3 H px - Vector 33 Occ=0.000000D+00 E= 2.060065D+00 Symmetry=a' - MO Center= 3.8D-01, 1.1D-01, -1.5D-16, r^2= 1.4D+00 + Vector 33 Occ=0.000000D+00 E= 2.060069D+00 Symmetry=a' + MO Center= 3.8D-01, 1.1D-01, 8.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.139555 1 H s 34 -2.136757 3 H s - 18 -1.413385 2 O py 8 -1.206539 1 H py - 40 -0.945309 3 H py 15 0.836375 2 O py - 5 0.795360 1 H py 39 0.798822 3 H px - 37 0.665967 3 H py 36 -0.460568 3 H px + 2 2.139574 1 H s 34 -2.136781 3 H s + 18 -1.413392 2 O py 8 -1.206554 1 H py + 40 -0.945309 3 H py 15 0.836378 2 O py + 5 0.795371 1 H py 39 0.798820 3 H px + 37 0.665975 3 H py 36 -0.460548 3 H px - Vector 34 Occ=0.000000D+00 E= 2.197017D+00 Symmetry=a' - MO Center= 4.1D-01, 1.6D-01, -2.8D-17, r^2= 1.3D+00 + Vector 34 Occ=0.000000D+00 E= 2.197020D+00 Symmetry=a' + MO Center= 4.1D-01, 1.6D-01, -2.9D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.520528 2 O s 11 1.423366 2 O s - 13 -0.934049 2 O s 36 0.773535 3 H px - 2 0.714817 1 H s 8 -0.638674 1 H py - 10 0.621518 2 O s 5 0.611289 1 H py - 34 0.567294 3 H s 4 0.545284 1 H px + 12 -1.520539 2 O s 11 1.423371 2 O s + 13 -0.934055 2 O s 36 0.773543 3 H px + 2 0.714737 1 H s 8 -0.638636 1 H py + 10 0.621521 2 O s 5 0.611273 1 H py + 34 0.567382 3 H s 4 0.545291 1 H px - Vector 35 Occ=0.000000D+00 E= 2.329525D+00 Symmetry=a' - MO Center= 2.0D-01, 8.1D-02, 3.4D-16, r^2= 1.7D+00 + Vector 35 Occ=0.000000D+00 E= 2.329524D+00 Symmetry=a' + MO Center= 2.0D-01, 8.1D-02, 6.3D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.802426 1 H s 34 -4.795809 3 H s - 18 -3.770494 2 O py 1 2.184394 1 H s - 33 -2.178209 3 H s 28 -1.760532 2 O d -2 - 8 -1.595124 1 H py 40 -1.219770 3 H py - 21 -1.182222 2 O py 39 1.083829 3 H px + 2 4.802434 1 H s 34 -4.795825 3 H s + 18 -3.770486 2 O py 1 2.184389 1 H s + 33 -2.178211 3 H s 28 -1.760531 2 O d -2 + 8 -1.595130 1 H py 40 -1.219768 3 H py + 21 -1.182219 2 O py 39 1.083826 3 H px - Vector 36 Occ=0.000000D+00 E= 2.607401D+00 Symmetry=a' - MO Center= 1.2D-01, 5.7D-02, 1.2D-16, r^2= 1.7D+00 + Vector 36 Occ=0.000000D+00 E= 2.607402D+00 Symmetry=a' + MO Center= 1.2D-01, 5.7D-02, -4.9D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.710769 2 O s 13 4.506057 2 O s - 2 -3.238605 1 H s 34 -3.241957 3 H s - 17 2.429454 2 O px 1 -1.666310 1 H s - 33 -1.666912 3 H s 11 -1.500403 2 O s - 30 -1.044952 2 O d 0 5 0.904755 1 H py + 12 5.710765 2 O s 13 4.506052 2 O s + 2 -3.238603 1 H s 34 -3.241950 3 H s + 17 2.429455 2 O px 1 -1.666316 1 H s + 33 -1.666917 3 H s 11 -1.500393 2 O s + 30 -1.044954 2 O d 0 5 0.904756 1 H py Vector 37 Occ=0.000000D+00 E= 3.176961D+00 Symmetry=a" - MO Center= -1.4D-01, -1.3D-02, 7.6D-16, r^2= 7.6D-01 + MO Center= -1.4D-01, -1.3D-02, 3.4D-15, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.154813 2 O d 1 31 -0.675732 2 O d 1 - 22 0.324467 2 O pz 41 -0.318027 3 H pz - 9 -0.311040 1 H pz 24 -0.303707 2 O d -1 - 29 0.177073 2 O d -1 19 0.170867 2 O pz - 38 0.105031 3 H pz 6 0.103451 1 H pz + 26 1.154808 2 O d 1 31 -0.675728 2 O d 1 + 22 0.324467 2 O pz 41 -0.318023 3 H pz + 9 -0.311045 1 H pz 24 -0.303724 2 O d -1 + 29 0.177083 2 O d -1 19 0.170867 2 O pz + 38 0.105031 3 H pz 6 0.103453 1 H pz - Vector 38 Occ=0.000000D+00 E= 3.187687D+00 Symmetry=a' - MO Center= -1.3D-01, -9.7D-03, -1.1D-15, r^2= 7.8D-01 + Vector 38 Occ=0.000000D+00 E= 3.187688D+00 Symmetry=a' + MO Center= -1.3D-01, -9.7D-03, -3.4D-15, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.984966 2 O d 2 12 0.597129 2 O s - 23 0.587339 2 O d -2 32 -0.560615 2 O d 2 - 25 -0.357717 2 O d 0 13 0.336705 2 O s - 28 -0.335703 2 O d -2 7 0.330104 1 H px - 39 0.299326 3 H px 34 -0.262882 3 H s + 27 0.984968 2 O d 2 12 0.597134 2 O s + 23 0.587341 2 O d -2 32 -0.560614 2 O d 2 + 25 -0.357710 2 O d 0 13 0.336716 2 O s + 28 -0.335702 2 O d -2 7 0.330104 1 H px + 39 0.299325 3 H px 34 -0.262883 3 H s Vector 39 Occ=0.000000D+00 E= 3.197797D+00 Symmetry=a" - MO Center= -9.0D-02, 2.5D-04, 3.5D-16, r^2= 7.6D-01 + MO Center= -9.0D-02, 2.5D-04, -2.6D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.164315 2 O d -1 29 -0.700328 2 O d -1 - 9 0.343703 1 H pz 41 -0.335579 3 H pz - 26 0.306282 2 O d 1 31 -0.185016 2 O d 1 - 6 -0.123453 1 H pz 38 0.119235 3 H pz + 24 1.164310 2 O d -1 29 -0.700325 2 O d -1 + 9 0.343699 1 H pz 41 -0.335585 3 H pz + 26 0.306299 2 O d 1 31 -0.185025 2 O d 1 + 6 -0.123451 1 H pz 38 0.119239 3 H pz - Vector 40 Occ=0.000000D+00 E= 3.482545D+00 Symmetry=a' - MO Center= -1.4D-02, 1.9D-02, 1.6D-16, r^2= 8.9D-01 + Vector 40 Occ=0.000000D+00 E= 3.482546D+00 Symmetry=a' + MO Center= -1.4D-02, 1.9D-02, 1.4D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.664268 2 O s 13 1.715440 2 O s - 17 1.500934 2 O px 2 -1.388452 1 H s - 34 -1.393855 3 H s 33 -1.273766 3 H s - 1 -1.266130 1 H s 25 -1.123262 2 O d 0 - 5 0.804478 1 H py 11 -0.640993 2 O s + 12 3.664293 2 O s 13 1.715457 2 O s + 17 1.500941 2 O px 2 -1.388466 1 H s + 34 -1.393863 3 H s 33 -1.273772 3 H s + 1 -1.266145 1 H s 25 -1.123264 2 O d 0 + 5 0.804486 1 H py 11 -0.640995 2 O s - Vector 41 Occ=0.000000D+00 E= 3.756617D+00 Symmetry=a' - MO Center= -4.0D-02, 1.5D-02, -1.5D-16, r^2= 8.8D-01 + Vector 41 Occ=0.000000D+00 E= 3.756619D+00 Symmetry=a' + MO Center= -4.0D-02, 1.5D-02, -1.6D-16, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.387924 1 H s 34 -2.353378 3 H s - 18 -2.227937 2 O py 1 1.448161 1 H s - 33 -1.416557 3 H s 23 -1.138615 2 O d -2 - 8 -0.799660 1 H py 5 -0.793711 1 H py - 36 0.752330 3 H px 39 0.708733 3 H px + 2 2.387925 1 H s 34 -2.353419 3 H s + 18 -2.227940 2 O py 1 1.448152 1 H s + 33 -1.416584 3 H s 23 -1.138617 2 O d -2 + 8 -0.799661 1 H py 5 -0.793703 1 H py + 36 0.752340 3 H px 39 0.708742 3 H px center of mass -------------- - x = -0.11165539 y = 0.01539046 z = 0.00000000 + x = -0.11165510 y = 0.01538903 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.921382131445 0.411984638816 0.000000000000 - 0.411984638816 2.568072821830 0.000000000000 - 0.000000000000 0.000000000000 6.489454953275 + 3.921365502380 0.411972210251 0.000000000000 + 0.411972210251 2.568068050382 0.000000000000 + 0.000000000000 0.000000000000 6.489433552762 Multipole analysis of the density --------------------------------- @@ -2563,19 +2562,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.699969 0.411043 0.411043 -0.122116 - 1 0 1 0 0.192157 -0.117022 -0.117022 0.426201 + 1 1 0 0 0.699970 0.411042 0.411042 -0.122114 + 1 0 1 0 0.192159 -0.117015 -0.117015 0.426189 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -4.714104 -3.519597 -3.519597 2.325091 - 2 1 1 0 -0.302016 0.086728 0.086728 -0.475472 + 2 2 0 0 -4.714100 -3.519593 -3.519593 2.325086 + 2 1 1 0 -0.302012 0.086724 0.086724 -0.475460 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -3.583857 -3.738061 -3.738061 3.892265 + 2 0 2 0 -3.583860 -3.738054 -3.738054 3.892248 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -5.866525 -2.933262 -2.933262 0.000000 + 2 0 0 2 -5.866525 -2.933263 -2.933263 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values General Information @@ -2589,7 +2588,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -2611,7 +2610,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -2629,7 +2628,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -2660,22 +2659,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 H 0.513887 1.653962 0.000000 0.004565 0.000768 0.000000 - 2 O -0.238002 -0.019206 0.000000 -0.010715 -0.001147 0.000000 - 3 H 1.268011 -1.074116 0.000000 0.006150 0.000379 0.000000 + 1 H 0.513889 1.653959 0.000000 0.004581 0.000796 0.000000 + 2 O -0.238001 -0.019207 0.000000 -0.010757 -0.001163 0.000000 + 3 H 1.268009 -1.074111 0.000000 0.006176 0.000367 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.05 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.43291065 -1.3D-02 0.00482 0.00382 0.07118 0.15783 1.4 +@ 1 -76.43291200 -1.3D-02 0.00485 0.00384 0.07118 0.15782 0.9 @@ -2687,9 +2686,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch r2 2 1 0.97069 0.00257 - 2 Stretch r3 3 2 0.97301 0.00482 - 3 Bend a3 3 2 1 100.81169 -0.00374 + 1 Stretch r2 2 1 0.97069 0.00260 + 2 Stretch r3 3 2 0.97301 0.00485 + 3 Bend a3 3 2 1 100.81153 -0.00374 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -2732,7 +2731,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -2754,7 +2753,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -2772,7 +2771,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -2787,16 +2786,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004497384 - DFT-D3 Model - s8 scale factor : -0.000004497969 - sr6 scale factor : - Loading old vectors from job with title : H2O @@ -2815,12 +2811,13 @@ H2O 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 1.5 - Time prior to 1st pass: 1.5 + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57352 + Max. records in memory = 4 Max. records in file = 590462 No. of bits per label = 8 No. of bits per value = 64 @@ -2829,36 +2826,37 @@ H2O File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 305860 + Max. records in memory = 7 Max. recs in file = 3148880 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12732400 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 25.86 25863986 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4329743175 -8.55D+01 9.67D-04 9.92D-04 1.6 - d= 0,ls=0.0,diis 2 -76.4331067544 -1.32D-04 1.27D-04 5.15D-05 1.6 - d= 0,ls=0.0,diis 3 -76.4331069536 -1.99D-07 8.97D-05 5.17D-05 1.6 - d= 0,ls=0.0,diis 4 -76.4331109591 -4.01D-06 2.84D-05 8.28D-06 1.7 - d= 0,ls=0.0,diis 5 -76.4331117515 -7.92D-07 7.72D-07 2.93D-09 1.7 + d= 0,ls=0.0,diis 1 -76.4329759634 -8.55D+01 9.69D-04 9.96D-04 0.9 + d= 0,ls=0.0,diis 2 -76.4331088981 -1.33D-04 1.28D-04 5.19D-05 1.0 + d= 0,ls=0.0,diis 3 -76.4331090867 -1.89D-07 9.01D-05 5.22D-05 1.0 + d= 0,ls=0.0,diis 4 -76.4331131380 -4.05D-06 2.85D-05 8.32D-06 1.0 + d= 0,ls=0.0,diis 5 -76.4331139340 -7.96D-07 7.70D-07 2.92D-09 1.0 - Total DFT energy = -76.433111751454 - One electron energy = -122.740822584086 - Coulomb energy = 46.511374458270 - Exchange-Corr. energy = -9.301394622803 - Nuclear repulsion energy = 9.097735495134 + Total DFT energy = -76.433113934036 + One electron energy = -122.741374519085 + Coulomb energy = 46.511652976816 + Exchange-Corr. energy = -9.301428725988 + Nuclear repulsion energy = 9.098040831606 - Dispersion correction = -0.000004497969 + Dispersion correction = -0.000004497384 - Numeric. integr. density = 9.999999078776 + Numeric. integr. density = 10.000001185518 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -2874,408 +2872,408 @@ File balance: exchanges= 0 moved= 0 time= 0.0 DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878449D+01 Symmetry=a' + Vector 1 Occ=2.000000D+00 E=-1.878448D+01 Symmetry=a' MO Center= -1.1D-01, -7.2D-03, -7.4D-21, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004552 2 O s - Vector 2 Occ=2.000000D+00 E=-9.418008D-01 Symmetry=a' - MO Center= 8.3D-02, 4.8D-02, -1.1D-16, r^2= 4.9D-01 + Vector 2 Occ=2.000000D+00 E=-9.418131D-01 Symmetry=a' + MO Center= 8.3D-02, 4.8D-02, -1.8D-16, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.449496 2 O s 12 0.358905 2 O s - 1 0.217574 1 H s 33 0.216467 3 H s - 14 0.111889 2 O px 13 0.076588 2 O s - 5 -0.042686 1 H py 34 -0.036725 3 H s - 2 -0.036401 1 H s 15 0.031168 2 O py + 11 0.449494 2 O s 12 0.358878 2 O s + 1 0.217597 1 H s 33 0.216472 3 H s + 14 0.111891 2 O px 13 0.076579 2 O s + 5 -0.042689 1 H py 34 -0.036724 3 H s + 2 -0.036393 1 H s 15 0.031173 2 O py - Vector 3 Occ=2.000000D+00 E=-4.845426D-01 Symmetry=a' - MO Center= 9.6D-02, 5.0D-02, -7.4D-17, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.845597D-01 Symmetry=a' + MO Center= 9.6D-02, 5.0D-02, -1.6D-16, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.496215 2 O py 1 0.367405 1 H s - 33 -0.367147 3 H s 18 0.139164 2 O py - 14 -0.136506 2 O px 2 0.126460 1 H s - 34 -0.126312 3 H s 36 0.038921 3 H px - 17 -0.038417 2 O px 28 -0.038428 2 O d -2 + 15 0.496219 2 O py 1 0.367419 1 H s + 33 -0.367157 3 H s 18 0.139142 2 O py + 14 -0.136500 2 O px 2 0.126472 1 H s + 34 -0.126322 3 H s 36 0.038920 3 H px + 17 -0.038411 2 O px 28 -0.038432 2 O d -2 - Vector 4 Occ=2.000000D+00 E=-3.491839D-01 Symmetry=a' - MO Center= -1.7D-01, -2.2D-02, 5.8D-31, r^2= 7.6D-01 + Vector 4 Occ=2.000000D+00 E=-3.491801D-01 Symmetry=a' + MO Center= -1.7D-01, -2.2D-02, -1.8D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.527488 2 O px 12 -0.341328 2 O s - 17 0.272256 2 O px 1 0.216653 1 H s - 33 0.216839 3 H s 11 -0.175795 2 O s - 15 0.145237 2 O py 13 -0.106947 2 O s - 18 0.074870 2 O py 2 0.074415 1 H s + 14 0.527496 2 O px 12 -0.341334 2 O s + 17 0.272261 2 O px 1 0.216645 1 H s + 33 0.216834 3 H s 11 -0.175793 2 O s + 15 0.145234 2 O py 13 -0.106950 2 O s + 18 0.074867 2 O py 2 0.074409 1 H s - Vector 5 Occ=2.000000D+00 E=-2.663252D-01 Symmetry=a" - MO Center= -6.9D-02, 5.1D-03, 2.2D-15, r^2= 7.3D-01 + Vector 5 Occ=2.000000D+00 E=-2.663268D-01 Symmetry=a" + MO Center= -6.9D-02, 5.1D-03, -2.5D-15, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.631718 2 O pz 19 0.415102 2 O pz - 22 0.099179 2 O pz 6 0.028422 1 H pz - 38 0.028359 3 H pz 9 0.027600 1 H pz + 16 0.631717 2 O pz 19 0.415101 2 O pz + 22 0.099178 2 O pz 6 0.028424 1 H pz + 38 0.028360 3 H pz 9 0.027600 1 H pz 41 0.027575 3 H pz - Vector 6 Occ=0.000000D+00 E=-3.697985D-02 Symmetry=a' - MO Center= 7.2D-01, 2.2D-01, 3.2D-15, r^2= 6.5D+00 + Vector 6 Occ=0.000000D+00 E=-3.697604D-02 Symmetry=a' + MO Center= 7.2D-01, 2.2D-01, 5.3D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.475379 3 H s 3 0.472428 1 H s - 12 -0.271739 2 O s 13 -0.266294 2 O s - 34 0.230228 3 H s 2 0.228665 1 H s - 14 -0.165204 2 O px 17 -0.142282 2 O px - 11 -0.139284 2 O s 33 0.070873 3 H s + 35 0.475427 3 H s 3 0.472426 1 H s + 12 -0.271739 2 O s 13 -0.266330 2 O s + 34 0.230238 3 H s 2 0.228649 1 H s + 14 -0.165187 2 O px 17 -0.142269 2 O px + 11 -0.139281 2 O s 33 0.070868 3 H s - Vector 7 Occ=0.000000D+00 E= 1.803545D-02 Symmetry=a' - MO Center= 7.0D-01, 2.2D-01, -1.4D-15, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.803721D-02 Symmetry=a' + MO Center= 7.0D-01, 2.2D-01, 2.2D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.209700 1 H s 35 -2.206857 3 H s - 2 0.393363 1 H s 34 -0.392768 3 H s - 21 -0.381441 2 O py 15 -0.191569 2 O py - 18 -0.179603 2 O py 20 0.105254 2 O px - 14 0.052967 2 O px 17 0.049558 2 O px + 3 2.209840 1 H s 35 -2.206950 3 H s + 2 0.393390 1 H s 34 -0.392785 3 H s + 21 -0.381471 2 O py 15 -0.191548 2 O py + 18 -0.179593 2 O py 20 0.105262 2 O px + 14 0.052963 2 O px 17 0.049555 2 O px - Vector 8 Occ=0.000000D+00 E= 8.986808D-02 Symmetry=a' - MO Center= -3.6D-01, -8.3D-02, 5.7D-17, r^2= 9.5D+00 + Vector 8 Occ=0.000000D+00 E= 8.986984D-02 Symmetry=a' + MO Center= -3.6D-01, -8.3D-02, -6.9D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.035073 2 O s 20 1.307473 2 O px - 2 -0.997100 1 H s 34 -0.991649 3 H s - 35 -0.806573 3 H s 3 -0.796671 1 H s - 21 0.360627 2 O py 8 0.311407 1 H py - 39 0.270874 3 H px 14 -0.251902 2 O px + 13 3.035169 2 O s 20 1.307573 2 O px + 2 -0.997255 1 H s 34 -0.991715 3 H s + 35 -0.806611 3 H s 3 -0.796550 1 H s + 21 0.360652 2 O py 8 0.311375 1 H py + 39 0.270851 3 H px 14 -0.251895 2 O px - Vector 9 Occ=0.000000D+00 E= 1.061063D-01 Symmetry=a" - MO Center= -2.4D-01, -4.3D-02, -4.0D-15, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 1.061058D-01 Symmetry=a" + MO Center= -2.4D-01, -4.3D-02, 2.4D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.266815 2 O pz 19 -0.282242 2 O pz - 16 -0.252922 2 O pz 9 -0.137877 1 H pz - 41 -0.136831 3 H pz 31 -0.031504 2 O d 1 + 22 1.266839 2 O pz 19 -0.282227 2 O pz + 16 -0.252920 2 O pz 9 -0.137908 1 H pz + 41 -0.136844 3 H pz 31 -0.031506 2 O d 1 - Vector 10 Occ=0.000000D+00 E= 1.173322D-01 Symmetry=a' - MO Center= 3.5D-01, 1.0D-01, -6.3D-16, r^2= 7.8D+00 + Vector 10 Occ=0.000000D+00 E= 1.173347D-01 Symmetry=a' + MO Center= 3.5D-01, 1.0D-01, -1.8D-14, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.149749 2 O s 20 -0.872176 2 O px - 35 -0.619969 3 H s 3 -0.575095 1 H s - 34 0.340407 3 H s 2 0.336743 1 H s - 8 0.330000 1 H py 39 0.311011 3 H px - 12 -0.270584 2 O s 21 -0.246697 2 O py + 13 1.150252 2 O s 20 -0.872001 2 O px + 35 -0.620416 3 H s 3 -0.574817 1 H s + 34 0.340224 3 H s 2 0.336503 1 H s + 8 0.329986 1 H py 39 0.311145 3 H px + 12 -0.270523 2 O s 21 -0.246748 2 O py - Vector 11 Occ=0.000000D+00 E= 1.312883D-01 Symmetry=a' - MO Center= 7.1D-01, 2.5D-01, 6.0D-17, r^2= 8.1D+00 + Vector 11 Occ=0.000000D+00 E= 1.312983D-01 Symmetry=a' + MO Center= 7.1D-01, 2.5D-01, 6.5D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.266989 1 H s 35 -2.248005 3 H s - 21 -0.788410 2 O py 39 0.580253 3 H px - 8 -0.551589 1 H py 7 -0.358234 1 H px - 15 0.339815 2 O py 40 -0.284280 3 H py - 20 0.221741 2 O px 2 0.189968 1 H s + 3 2.267520 1 H s 35 -2.248228 3 H s + 21 -0.788913 2 O py 39 0.580247 3 H px + 8 -0.551756 1 H py 7 -0.358320 1 H px + 15 0.339816 2 O py 40 -0.284290 3 H py + 20 0.221943 2 O px 2 0.190518 1 H s - Vector 12 Occ=0.000000D+00 E= 1.646868D-01 Symmetry=a' - MO Center= -4.7D-01, -1.1D-01, -1.4D-17, r^2= 8.1D+00 + Vector 12 Occ=0.000000D+00 E= 1.646889D-01 Symmetry=a' + MO Center= -4.7D-01, -1.1D-01, -9.6D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.679874 2 O py 3 -2.206876 1 H s - 35 2.209678 3 H s 2 -2.194106 1 H s - 34 2.200783 3 H s 20 -0.741654 2 O px - 18 0.250660 2 O py 8 0.234845 1 H py - 40 0.187965 3 H py 1 -0.170347 1 H s + 21 2.679791 2 O py 3 -2.206542 1 H s + 35 2.209393 3 H s 2 -2.194109 1 H s + 34 2.200902 3 H s 20 -0.741667 2 O px + 18 0.250708 2 O py 8 0.234703 1 H py + 40 0.187921 3 H py 1 -0.170377 1 H s - Vector 13 Occ=0.000000D+00 E= 2.063865D-01 Symmetry=a' - MO Center= 1.6D-01, 6.9D-02, -7.3D-16, r^2= 4.9D+00 + Vector 13 Occ=0.000000D+00 E= 2.063864D-01 Symmetry=a' + MO Center= 1.6D-01, 6.9D-02, -2.7D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.706332 2 O s 2 -2.249306 1 H s - 34 -2.242362 3 H s 20 0.594274 2 O px - 7 0.561094 1 H px 3 -0.424496 1 H s - 35 -0.424839 3 H s 39 0.417964 3 H px - 40 0.399246 3 H py 17 0.216727 2 O px + 13 4.706439 2 O s 2 -2.249441 1 H s + 34 -2.242380 3 H s 20 0.594257 2 O px + 7 0.561047 1 H px 3 -0.424493 1 H s + 35 -0.424842 3 H s 39 0.417960 3 H px + 40 0.399241 3 H py 17 0.216715 2 O px - Vector 14 Occ=0.000000D+00 E= 2.582322D-01 Symmetry=a" - MO Center= 5.0D-01, 1.6D-01, 1.1D-15, r^2= 3.8D+00 + Vector 14 Occ=0.000000D+00 E= 2.582335D-01 Symmetry=a" + MO Center= 5.0D-01, 1.6D-01, 7.4D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.091377 1 H pz 41 -1.096519 3 H pz - 29 -0.068581 2 O d -1 24 0.034453 2 O d -1 + 9 1.091349 1 H pz 41 -1.096576 3 H pz + 29 -0.068589 2 O d -1 24 0.034454 2 O d -1 - Vector 15 Occ=0.000000D+00 E= 2.682777D-01 Symmetry=a' - MO Center= 5.9D-03, 2.6D-02, 1.5D-15, r^2= 5.3D+00 + Vector 15 Occ=0.000000D+00 E= 2.682877D-01 Symmetry=a' + MO Center= 6.0D-03, 2.6D-02, 2.3D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.655300 2 O s 2 -2.332973 1 H s - 34 -2.325006 3 H s 20 1.920343 2 O px - 7 -0.691609 1 H px 17 0.639621 2 O px - 40 -0.550084 3 H py 21 0.532194 2 O py - 39 -0.476742 3 H px 3 -0.391334 1 H s + 13 4.655207 2 O s 2 -2.333027 1 H s + 34 -2.324927 3 H s 20 1.920317 2 O px + 7 -0.691688 1 H px 17 0.639645 2 O px + 40 -0.550102 3 H py 21 0.532225 2 O py + 39 -0.476819 3 H px 3 -0.391330 1 H s - Vector 16 Occ=0.000000D+00 E= 2.973736D-01 Symmetry=a" - MO Center= 3.0D-01, 1.1D-01, -6.5D-16, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.973822D-01 Symmetry=a" + MO Center= 3.0D-01, 1.1D-01, 7.3D-17, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.277750 2 O pz 9 1.162029 1 H pz - 41 1.154984 3 H pz 19 -0.555020 2 O pz - 16 -0.164856 2 O pz + 22 -1.277779 2 O pz 9 1.162122 1 H pz + 41 1.154961 3 H pz 19 -0.555064 2 O pz + 16 -0.164866 2 O pz - Vector 17 Occ=0.000000D+00 E= 4.217334D-01 Symmetry=a' - MO Center= 3.9D-01, 1.3D-01, 7.2D-17, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.217361D-01 Symmetry=a' + MO Center= 3.9D-01, 1.3D-01, -7.9D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.214981 2 O py 40 -2.163537 3 H py - 7 1.699579 1 H px 8 -1.508779 1 H py - 3 -1.071841 1 H s 35 1.071626 3 H s - 39 -0.684866 3 H px 20 -0.611465 2 O px - 2 0.558717 1 H s 34 -0.560212 3 H s + 21 2.215082 2 O py 40 -2.163578 3 H py + 7 1.699607 1 H px 8 -1.508874 1 H py + 3 -1.071919 1 H s 35 1.071700 3 H s + 39 -0.684835 3 H px 20 -0.611497 2 O px + 2 0.558731 1 H s 34 -0.560251 3 H s - Vector 18 Occ=0.000000D+00 E= 4.751008D-01 Symmetry=a' - MO Center= 6.6D-01, 1.7D-01, -1.0D-15, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 4.751123D-01 Symmetry=a' + MO Center= 6.6D-01, 1.7D-01, -1.6D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.034347 2 O s 34 -2.751325 3 H s - 2 -2.601316 1 H s 12 2.375253 2 O s - 8 1.490003 1 H py 39 1.470645 3 H px - 40 -0.959454 3 H py 7 0.756117 1 H px - 35 -0.615975 3 H s 3 -0.579276 1 H s + 13 5.034715 2 O s 34 -2.752840 3 H s + 2 -2.600339 1 H s 12 2.375396 2 O s + 8 1.489313 1 H py 39 1.471116 3 H px + 40 -0.960060 3 H py 7 0.755975 1 H px + 35 -0.616288 3 H s 3 -0.578984 1 H s - Vector 19 Occ=0.000000D+00 E= 4.952658D-01 Symmetry=a' - MO Center= 5.2D-01, 2.0D-01, 4.5D-16, r^2= 4.9D+00 + Vector 19 Occ=0.000000D+00 E= 4.952786D-01 Symmetry=a' + MO Center= 5.2D-01, 2.0D-01, 8.8D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.254250 1 H s 34 -6.153381 3 H s - 8 -3.244877 1 H py 40 -2.462352 3 H py - 39 2.113063 3 H px 21 -1.485439 2 O py - 3 1.349869 1 H s 35 -1.330504 3 H s - 18 -1.187709 2 O py 7 -0.576184 1 H px + 2 6.256364 1 H s 34 -6.153826 3 H s + 8 -3.245596 1 H py 40 -2.462406 3 H py + 39 2.112857 3 H px 21 -1.485900 2 O py + 3 1.350160 1 H s 35 -1.330476 3 H s + 18 -1.187885 2 O py 7 -0.576390 1 H px - Vector 20 Occ=0.000000D+00 E= 5.867222D-01 Symmetry=a' - MO Center= 3.1D-02, 3.2D-02, -9.6D-17, r^2= 4.0D+00 + Vector 20 Occ=0.000000D+00 E= 5.867296D-01 Symmetry=a' + MO Center= 3.1D-02, 3.2D-02, -4.9D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.211823 1 H s 34 -6.232050 3 H s - 21 -2.199688 2 O py 8 -1.842513 1 H py - 40 -1.522503 3 H py 39 1.063162 3 H px - 18 -0.951306 2 O py 3 0.799102 1 H s - 35 -0.801490 3 H s 20 0.610015 2 O px + 2 6.210841 1 H s 34 -6.231416 3 H s + 21 -2.199504 2 O py 8 -1.841944 1 H py + 40 -1.522209 3 H py 39 1.062866 3 H px + 18 -0.951106 2 O py 3 0.798948 1 H s + 35 -0.801377 3 H s 20 0.610015 2 O px - Vector 21 Occ=0.000000D+00 E= 7.048845D-01 Symmetry=a' - MO Center= 2.6D-01, 9.7D-02, 3.4D-15, r^2= 3.1D+00 + Vector 21 Occ=0.000000D+00 E= 7.048833D-01 Symmetry=a' + MO Center= 2.6D-01, 9.7D-02, 5.3D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.973920 2 O s 2 -3.978757 1 H s - 34 -3.982836 3 H s 20 1.447697 2 O px - 12 1.300346 2 O s 30 -0.612905 2 O d 0 - 1 0.563338 1 H s 33 0.562494 3 H s - 39 0.529485 3 H px 8 0.433761 1 H py + 13 5.973736 2 O s 2 -3.978585 1 H s + 34 -3.982731 3 H s 20 1.447575 2 O px + 12 1.300257 2 O s 30 -0.612901 2 O d 0 + 1 0.563328 1 H s 33 0.562469 3 H s + 39 0.529451 3 H px 8 0.433612 1 H py - Vector 22 Occ=0.000000D+00 E= 8.696334D-01 Symmetry=a" + Vector 22 Occ=0.000000D+00 E= 8.696277D-01 Symmetry=a" MO Center= -4.0D-01, -8.5D-02, -5.3D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.041232 2 O d 1 22 -0.798213 2 O pz - 9 0.588566 1 H pz 41 0.588520 3 H pz - 29 -0.286535 2 O d -1 16 -0.253130 2 O pz - 19 0.076547 2 O pz + 31 1.041230 2 O d 1 22 -0.798218 2 O pz + 9 0.588568 1 H pz 41 0.588521 3 H pz + 29 -0.286521 2 O d -1 16 -0.253137 2 O pz + 19 0.076539 2 O pz - Vector 23 Occ=0.000000D+00 E= 8.813527D-01 Symmetry=a' + Vector 23 Occ=0.000000D+00 E= 8.813480D-01 Symmetry=a' MO Center= -3.8D-01, -8.1D-02, 5.1D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.110377 2 O s 32 -0.826309 2 O d 2 - 2 -0.760972 1 H s 34 -0.763284 3 H s - 7 0.704840 1 H px 39 0.682497 3 H px - 12 0.616243 2 O s 30 0.522893 2 O d 0 - 20 -0.498678 2 O px 28 -0.492752 2 O d -2 + 13 1.110531 2 O s 32 -0.826273 2 O d 2 + 2 -0.761062 1 H s 34 -0.763412 3 H s + 7 0.704847 1 H px 39 0.682528 3 H px + 12 0.616343 2 O s 30 0.522958 2 O d 0 + 20 -0.498686 2 O px 28 -0.492715 2 O d -2 - Vector 24 Occ=0.000000D+00 E= 9.142440D-01 Symmetry=a" - MO Center= 3.5D-02, 3.2D-02, 5.5D-16, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 9.142476D-01 Symmetry=a" + MO Center= 3.5D-02, 3.2D-02, 5.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.160084 2 O d -1 9 -0.785128 1 H pz - 41 0.784676 3 H pz 31 0.319486 2 O d 1 - 38 -0.052457 3 H pz 6 0.052129 1 H pz + 29 1.160100 2 O d -1 9 -0.785157 1 H pz + 41 0.784698 3 H pz 31 0.319480 2 O d 1 + 38 -0.052454 3 H pz 6 0.052121 1 H pz - Vector 25 Occ=0.000000D+00 E= 1.012559D+00 Symmetry=a' - MO Center= 1.3D-01, 6.1D-02, 1.9D-15, r^2= 2.1D+00 + Vector 25 Occ=0.000000D+00 E= 1.012583D+00 Symmetry=a' + MO Center= 1.3D-01, 6.2D-02, 1.7D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.571178 2 O s 2 -2.555366 1 H s - 34 -2.549495 3 H s 12 1.504678 2 O s - 17 1.190770 2 O px 20 0.756072 2 O px - 8 0.745117 1 H py 40 -0.684776 3 H py - 32 0.589472 2 O d 2 14 -0.539107 2 O px + 13 3.571368 2 O s 2 -2.555520 1 H s + 34 -2.549550 3 H s 12 1.504732 2 O s + 17 1.190847 2 O px 20 0.756157 2 O px + 8 0.745121 1 H py 40 -0.684798 3 H py + 32 0.589537 2 O d 2 14 -0.539127 2 O px - Vector 26 Occ=0.000000D+00 E= 1.143666D+00 Symmetry=a" - MO Center= 2.1D-01, 8.4D-02, 2.0D-15, r^2= 1.6D+00 + Vector 26 Occ=0.000000D+00 E= 1.143681D+00 Symmetry=a" + MO Center= 2.1D-01, 8.4D-02, 1.8D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.614104 2 O pz 16 -0.945493 2 O pz - 9 -0.632633 1 H pz 41 -0.629788 3 H pz - 31 -0.428608 2 O d 1 22 0.166836 2 O pz - 29 0.119930 2 O d -1 + 19 1.614166 2 O pz 16 -0.945495 2 O pz + 9 -0.632704 1 H pz 41 -0.629811 3 H pz + 31 -0.428630 2 O d 1 22 0.166887 2 O pz + 29 0.119964 2 O d -1 - Vector 27 Occ=0.000000D+00 E= 1.174226D+00 Symmetry=a' - MO Center= -2.6D-01, -5.1D-02, -3.1D-16, r^2= 2.1D+00 + Vector 27 Occ=0.000000D+00 E= 1.174241D+00 Symmetry=a' + MO Center= -2.6D-01, -5.1D-02, -3.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.757967 1 H s 34 -4.735687 3 H s - 18 -1.940867 2 O py 8 -1.643305 1 H py - 39 1.496384 3 H px 21 -1.060815 2 O py - 40 -1.018662 3 H py 7 -0.761224 1 H px - 28 0.678698 2 O d -2 15 0.574404 2 O py + 2 4.758574 1 H s 34 -4.735926 3 H s + 18 -1.941034 2 O py 8 -1.643383 1 H py + 39 1.496481 3 H px 21 -1.061045 2 O py + 40 -1.018670 3 H py 7 -0.761286 1 H px + 28 0.678714 2 O d -2 15 0.574420 2 O py - Vector 28 Occ=0.000000D+00 E= 1.261516D+00 Symmetry=a' - MO Center= -2.3D-01, -3.6D-02, -4.8D-15, r^2= 1.8D+00 + Vector 28 Occ=0.000000D+00 E= 1.261525D+00 Symmetry=a' + MO Center= -2.3D-01, -3.6D-02, -4.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.593594 2 O s 17 1.531954 2 O px - 1 -0.868824 1 H s 33 -0.862916 3 H s - 30 -0.768669 2 O d 0 14 -0.632141 2 O px - 11 0.517470 2 O s 12 -0.426979 2 O s - 34 -0.413475 3 H s 18 0.409355 2 O py + 13 1.593329 2 O s 17 1.531993 2 O px + 1 -0.868914 1 H s 33 -0.862908 3 H s + 30 -0.768696 2 O d 0 14 -0.632142 2 O px + 11 0.517462 2 O s 12 -0.427040 2 O s + 34 -0.413887 3 H s 18 0.409140 2 O py - Vector 29 Occ=0.000000D+00 E= 1.679493D+00 Symmetry=a' - MO Center= 3.0D-01, 1.1D-01, -5.5D-15, r^2= 1.8D+00 + Vector 29 Occ=0.000000D+00 E= 1.679511D+00 Symmetry=a' + MO Center= 3.0D-01, 1.1D-01, -6.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.054170 2 O py 2 -0.916384 1 H s - 34 0.914906 3 H s 18 0.815037 2 O py - 7 0.778476 1 H px 4 -0.754635 1 H px - 37 0.645809 3 H py 39 -0.592354 3 H px - 28 0.569511 2 O d -2 40 -0.525927 3 H py + 21 1.054147 2 O py 2 -0.916150 1 H s + 34 0.914649 3 H s 18 0.814875 2 O py + 7 0.778420 1 H px 4 -0.754656 1 H px + 37 0.645839 3 H py 39 -0.592238 3 H px + 28 0.569512 2 O d -2 40 -0.526004 3 H py - Vector 30 Occ=0.000000D+00 E= 1.690642D+00 Symmetry=a" - MO Center= 2.6D-01, 9.1D-02, 5.7D-15, r^2= 1.5D+00 + Vector 30 Occ=0.000000D+00 E= 1.690667D+00 Symmetry=a" + MO Center= 2.6D-01, 9.1D-02, 6.7D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.942518 3 H pz 6 0.934769 1 H pz - 29 -0.831526 2 O d -1 31 -0.231655 2 O d 1 - 41 0.102086 3 H pz 9 -0.100213 1 H pz - 24 0.070807 2 O d -1 + 38 -0.942607 3 H pz 6 0.934727 1 H pz + 29 -0.831584 2 O d -1 31 -0.231708 2 O d 1 + 41 0.102062 3 H pz 9 -0.100158 1 H pz + 24 0.070805 2 O d -1 - Vector 31 Occ=0.000000D+00 E= 1.792039D+00 Symmetry=a" - MO Center= 4.0D-01, 1.4D-01, 8.4D-17, r^2= 1.4D+00 + Vector 31 Occ=0.000000D+00 E= 1.792049D+00 Symmetry=a" + MO Center= 4.0D-01, 1.4D-01, 1.7D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.994565 1 H pz 38 0.985491 3 H pz - 19 -0.793531 2 O pz 31 0.689779 2 O d 1 - 29 -0.195099 2 O d -1 22 0.176508 2 O pz - 41 -0.085686 3 H pz 9 -0.085129 1 H pz - 26 -0.061856 2 O d 1 + 6 0.994656 1 H pz 38 0.985428 3 H pz + 19 -0.793556 2 O pz 31 0.689757 2 O d 1 + 29 -0.195173 2 O d -1 22 0.176501 2 O pz + 41 -0.085678 3 H pz 9 -0.085112 1 H pz + 26 -0.061853 2 O d 1 - Vector 32 Occ=0.000000D+00 E= 2.040740D+00 Symmetry=a' - MO Center= 2.1D-01, 7.8D-02, 5.8D-17, r^2= 1.7D+00 + Vector 32 Occ=0.000000D+00 E= 2.040790D+00 Symmetry=a' + MO Center= 2.1D-01, 7.8D-02, 6.9D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.805528 2 O s 13 1.401079 2 O s - 32 -1.244701 2 O d 2 34 -1.147768 3 H s - 2 -1.113513 1 H s 4 1.058574 1 H px - 37 0.879543 3 H py 28 -0.749327 2 O d -2 - 11 -0.715742 2 O s 36 0.705072 3 H px + 12 1.805476 2 O s 13 1.401040 2 O s + 32 -1.244764 2 O d 2 34 -1.147980 3 H s + 2 -1.113193 1 H s 4 1.058677 1 H px + 37 0.879588 3 H py 28 -0.749456 2 O d -2 + 11 -0.715639 2 O s 36 0.705123 3 H px - Vector 33 Occ=0.000000D+00 E= 2.062847D+00 Symmetry=a' + Vector 33 Occ=0.000000D+00 E= 2.062907D+00 Symmetry=a' MO Center= 3.7D-01, 1.1D-01, -4.5D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.262138 1 H s 34 -2.257555 3 H s - 18 -1.562198 2 O py 8 -1.237551 1 H py - 40 -0.958136 3 H py 15 0.861432 2 O py - 39 0.826622 3 H px 5 0.769914 1 H py - 37 0.633917 3 H py 1 0.492198 1 H s + 2 2.262686 1 H s 34 -2.258054 3 H s + 18 -1.562519 2 O py 8 -1.237607 1 H py + 40 -0.958299 3 H py 15 0.861457 2 O py + 39 0.826768 3 H px 5 0.769841 1 H py + 37 0.633853 3 H py 1 0.492412 1 H s - Vector 34 Occ=0.000000D+00 E= 2.201548D+00 Symmetry=a' - MO Center= 4.0D-01, 1.5D-01, -3.8D-16, r^2= 1.4D+00 + Vector 34 Occ=0.000000D+00 E= 2.201615D+00 Symmetry=a' + MO Center= 4.0D-01, 1.5D-01, -3.2D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.704125 2 O s 11 -1.492171 2 O s - 13 1.110862 2 O s 2 -0.827117 1 H s - 36 -0.733448 3 H px 34 -0.727047 3 H s - 8 0.672151 1 H py 10 -0.655651 2 O s - 5 -0.621069 1 H py 39 0.577798 3 H px + 12 1.704684 2 O s 11 -1.492407 2 O s + 13 1.111346 2 O s 2 -0.828335 1 H s + 36 -0.733332 3 H px 34 -0.726566 3 H s + 8 0.672620 1 H py 10 -0.655776 2 O s + 5 -0.621173 1 H py 39 0.577627 3 H px - Vector 35 Occ=0.000000D+00 E= 2.333403D+00 Symmetry=a' - MO Center= 2.1D-01, 8.2D-02, -1.1D-16, r^2= 1.7D+00 + Vector 35 Occ=0.000000D+00 E= 2.333410D+00 Symmetry=a' + MO Center= 2.1D-01, 8.2D-02, -1.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.691780 1 H s 34 -4.689020 3 H s - 18 -3.778711 2 O py 1 2.194943 1 H s - 33 -2.190752 3 H s 28 -1.744439 2 O d -2 - 8 -1.542100 1 H py 21 -1.197056 2 O py - 40 -1.184515 3 H py 17 1.043824 2 O px + 2 4.691752 1 H s 34 -4.688957 3 H s + 18 -3.778606 2 O py 1 2.194985 1 H s + 33 -2.190726 3 H s 28 -1.744351 2 O d -2 + 8 -1.541951 1 H py 21 -1.197067 2 O py + 40 -1.184501 3 H py 17 1.043815 2 O px - Vector 36 Occ=0.000000D+00 E= 2.589326D+00 Symmetry=a' - MO Center= 1.3D-01, 6.0D-02, 7.7D-17, r^2= 1.7D+00 + Vector 36 Occ=0.000000D+00 E= 2.589302D+00 Symmetry=a' + MO Center= 1.3D-01, 6.0D-02, 6.4D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.733414 2 O s 13 4.542383 2 O s - 2 -3.276415 1 H s 34 -3.278945 3 H s - 17 2.351000 2 O px 1 -1.644776 1 H s - 33 -1.645328 3 H s 11 -1.480121 2 O s - 30 -1.017383 2 O d 0 5 0.911641 1 H py + 12 5.733449 2 O s 13 4.542440 2 O s + 2 -3.276437 1 H s 34 -3.279010 3 H s + 17 2.350917 2 O px 1 -1.644814 1 H s + 33 -1.645375 3 H s 11 -1.479957 2 O s + 30 -1.017348 2 O d 0 5 0.911647 1 H py - Vector 37 Occ=0.000000D+00 E= 3.175798D+00 Symmetry=a" - MO Center= -1.3D-01, -1.1D-02, 7.1D-16, r^2= 7.6D-01 + Vector 37 Occ=0.000000D+00 E= 3.175799D+00 Symmetry=a" + MO Center= -1.3D-01, -1.1D-02, 7.7D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.152719 2 O d 1 31 -0.671706 2 O d 1 - 22 0.325705 2 O pz 41 -0.317685 3 H pz - 9 -0.313650 1 H pz 24 -0.309352 2 O d -1 - 29 0.179842 2 O d -1 19 0.172011 2 O pz - 38 0.105848 3 H pz 6 0.104965 1 H pz + 26 1.152755 2 O d 1 31 -0.671715 2 O d 1 + 22 0.325715 2 O pz 41 -0.317725 3 H pz + 9 -0.313625 1 H pz 24 -0.309220 2 O d -1 + 29 0.179755 2 O d -1 19 0.172011 2 O pz + 38 0.105873 3 H pz 6 0.104976 1 H pz - Vector 38 Occ=0.000000D+00 E= 3.187376D+00 Symmetry=a' - MO Center= -1.2D-01, -8.7D-03, -8.1D-16, r^2= 7.8D-01 + Vector 38 Occ=0.000000D+00 E= 3.187382D+00 Symmetry=a' + MO Center= -1.2D-01, -8.7D-03, -8.2D-16, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.956478 2 O d 2 12 0.628695 2 O s - 23 0.570681 2 O d -2 32 -0.544677 2 O d 2 - 25 -0.446277 2 O d 0 7 0.330613 1 H px - 28 -0.325800 2 O d -2 39 0.305587 3 H px - 13 0.284133 2 O s 34 -0.234263 3 H s + 27 0.956449 2 O d 2 12 0.628814 2 O s + 23 0.570652 2 O d -2 32 -0.544610 2 O d 2 + 25 -0.446374 2 O d 0 7 0.330626 1 H px + 28 -0.325766 2 O d -2 39 0.305610 3 H px + 13 0.284156 2 O s 34 -0.234332 3 H s - Vector 39 Occ=0.000000D+00 E= 3.199398D+00 Symmetry=a" - MO Center= -7.8D-02, 3.1D-03, 2.7D-16, r^2= 7.6D-01 + Vector 39 Occ=0.000000D+00 E= 3.199407D+00 Symmetry=a" + MO Center= -7.8D-02, 3.1D-03, 3.1D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.163594 2 O d -1 29 -0.698358 2 O d -1 - 9 0.342162 1 H pz 41 -0.337332 3 H pz - 26 0.312320 2 O d 1 31 -0.187952 2 O d 1 - 6 -0.126109 1 H pz 38 0.123484 3 H pz + 24 1.163633 2 O d -1 29 -0.698366 2 O d -1 + 9 0.342215 1 H pz 41 -0.337306 3 H pz + 26 0.312188 2 O d 1 31 -0.187877 2 O d 1 + 6 -0.126155 1 H pz 38 0.123486 3 H pz - Vector 40 Occ=0.000000D+00 E= 3.496575D+00 Symmetry=a' - MO Center= 1.8D-03, 2.4D-02, 1.7D-16, r^2= 8.9D-01 + Vector 40 Occ=0.000000D+00 E= 3.496627D+00 Symmetry=a' + MO Center= 1.8D-03, 2.4D-02, 1.8D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.624270 2 O s 13 1.699245 2 O s - 17 1.449769 2 O px 2 -1.379429 1 H s - 34 -1.384826 3 H s 1 -1.260970 1 H s - 33 -1.266822 3 H s 25 -1.098959 2 O d 0 - 5 0.812884 1 H py 36 0.648487 3 H px + 12 3.624515 2 O s 13 1.699422 2 O s + 17 1.449822 2 O px 2 -1.379502 1 H s + 34 -1.384993 3 H s 1 -1.261058 1 H s + 33 -1.267009 3 H s 25 -1.098931 2 O d 0 + 5 0.812866 1 H py 36 0.648578 3 H px - Vector 41 Occ=0.000000D+00 E= 3.761336D+00 Symmetry=a' + Vector 41 Occ=0.000000D+00 E= 3.761397D+00 Symmetry=a' MO Center= -3.2D-02, 1.7D-02, -1.5D-16, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.443560 1 H s 34 -2.420339 3 H s - 18 -2.309318 2 O py 1 1.480649 1 H s - 33 -1.459356 3 H s 23 -1.136981 2 O d -2 - 8 -0.812029 1 H py 5 -0.806033 1 H py - 36 0.738563 3 H px 39 0.730691 3 H px + 2 2.444171 1 H s 34 -2.420564 3 H s + 18 -2.309643 2 O py 1 1.481036 1 H s + 33 -1.459388 3 H s 23 -1.136977 2 O d -2 + 8 -0.812194 1 H py 5 -0.806155 1 H py + 36 0.738493 3 H px 39 0.730756 3 H px center of mass -------------- - x = -0.09336450 y = 0.01996243 z = 0.00000000 + x = -0.09332758 y = 0.01998696 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.006581650030 0.471833549950 0.000000000000 - 0.471833549950 2.443619448760 0.000000000000 - 0.000000000000 0.000000000000 6.450201098790 + 4.006417031671 0.471943656804 0.000000000000 + 0.471943656804 2.443360322625 0.000000000000 + 0.000000000000 0.000000000000 6.449777354297 Multipole analysis of the density --------------------------------- @@ -3284,23 +3282,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.687244 0.327747 0.327747 0.031750 - 1 0 1 0 0.188974 -0.137844 -0.137844 0.464661 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.687229 0.327584 0.327584 0.032060 + 1 0 1 0 0.188959 -0.137954 -0.137954 0.464868 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -4.735095 -3.474116 -3.474116 2.213137 - 2 1 1 0 -0.326702 0.099044 0.099044 -0.524790 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -3.523374 -3.752245 -3.752245 3.981115 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.863021 -2.931511 -2.931511 0.000000 + 2 2 0 0 -4.735085 -3.473996 -3.473996 2.212907 + 2 1 1 0 -0.326723 0.099075 0.099075 -0.524872 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.523332 -3.752154 -3.752154 3.980976 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -5.862969 -2.931485 -2.931485 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values Line search: - step= 1.00 grad=-3.5D-04 hess= 1.5D-04 energy= -76.433112 mode=downhill - new step= 1.19 predicted energy= -76.433117 + step= 1.00 grad=-3.5D-04 hess= 1.5D-04 energy= -76.433114 mode=downhill + new step= 1.19 predicted energy= -76.433119 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -3318,9 +3316,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.26222067 0.88416186 0.00000000 - 2 O 8.0000 -0.11212738 -0.00670843 0.00000000 - 3 H 1.0000 0.66690154 -0.58077513 0.00000000 + 1 H 1.0000 0.26221046 0.88413537 0.00000000 + 2 O 8.0000 -0.11210623 -0.00669144 0.00000000 + 3 H 1.0000 0.66689060 -0.58076563 0.00000000 Atomic Mass ----------- @@ -3329,13 +3327,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1038608296 + Effective nuclear repulsion energy (a.u.) 9.1042023767 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0606661809 0.4719009646 0.0000000000 + 0.0609459751 0.4721257214 0.0000000000 Symmetry information -------------------- @@ -3386,7 +3384,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -3408,7 +3406,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -3426,7 +3424,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -3441,16 +3439,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004565873 - DFT-D3 Model - s8 scale factor : -0.000004566775 - sr6 scale factor : - Loading old vectors from job with title : H2O @@ -3469,12 +3464,13 @@ H2O 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 1.7 - Time prior to 1st pass: 1.7 + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57352 + Max. records in memory = 4 Max. records in file = 590462 No. of bits per label = 8 No. of bits per value = 64 @@ -3483,35 +3479,36 @@ H2O File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 305860 + Max. records in memory = 7 Max. recs in file = 3148880 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12732400 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 25.86 25863986 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4331123487 -8.55D+01 1.81D-04 3.49D-05 1.8 - d= 0,ls=0.0,diis 2 -76.4331170287 -4.68D-06 2.32D-05 1.73D-06 1.8 - d= 0,ls=0.0,diis 3 -76.4331170401 -1.14D-08 1.63D-05 1.70D-06 1.9 - d= 0,ls=0.0,diis 4 -76.4331171701 -1.30D-07 5.27D-06 2.86D-07 1.9 + d= 0,ls=0.0,diis 1 -76.4331145323 -8.55D+01 1.81D-04 3.49D-05 1.1 + d= 0,ls=0.0,diis 2 -76.4331192019 -4.67D-06 2.32D-05 1.74D-06 1.1 + d= 0,ls=0.0,diis 3 -76.4331192129 -1.10D-08 1.64D-05 1.70D-06 1.1 + d= 0,ls=0.0,diis 4 -76.4331193436 -1.31D-07 5.26D-06 2.85D-07 1.2 - Total DFT energy = -76.433117170146 - One electron energy = -122.753771251431 - Coulomb energy = 46.518996087256 - Exchange-Corr. energy = -9.302198268806 - Nuclear repulsion energy = 9.103860829611 + Total DFT energy = -76.433119343616 + One electron energy = -122.754384665659 + Coulomb energy = 46.519303542256 + Exchange-Corr. energy = -9.302236030994 + Nuclear repulsion energy = 9.104202376654 - Dispersion correction = -0.000004566775 + Dispersion correction = -0.000004565873 - Numeric. integr. density = 9.999999125371 + Numeric. integr. density = 10.000001339057 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -3527,408 +3524,408 @@ File balance: exchanges= 0 moved= 0 time= 0.0 DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878422D+01 Symmetry=a' + Vector 1 Occ=2.000000D+00 E=-1.878421D+01 Symmetry=a' MO Center= -1.1D-01, -6.7D-03, -7.6D-21, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004553 2 O s - Vector 2 Occ=2.000000D+00 E=-9.418188D-01 Symmetry=a' - MO Center= 8.4D-02, 4.8D-02, 9.3D-32, r^2= 4.9D-01 + Vector 2 Occ=2.000000D+00 E=-9.418332D-01 Symmetry=a' + MO Center= 8.4D-02, 4.8D-02, 2.0D-16, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.449527 2 O s 12 0.358606 2 O s - 1 0.217582 1 H s 33 0.216583 3 H s - 14 0.111553 2 O px 13 0.076483 2 O s - 5 -0.042717 1 H py 34 -0.036606 3 H s - 2 -0.036310 1 H s 15 0.031048 2 O py + 11 0.449524 2 O s 12 0.358575 2 O s + 1 0.217610 1 H s 33 0.216589 3 H s + 14 0.111556 2 O px 13 0.076473 2 O s + 5 -0.042720 1 H py 34 -0.036605 3 H s + 2 -0.036302 1 H s 15 0.031054 2 O py - Vector 3 Occ=2.000000D+00 E=-4.856075D-01 Symmetry=a' - MO Center= 9.7D-02, 5.0D-02, -8.8D-17, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.856245D-01 Symmetry=a' + MO Center= 9.7D-02, 5.0D-02, -7.7D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.496018 2 O py 1 0.368054 1 H s - 33 -0.367824 3 H s 18 0.137824 2 O py - 14 -0.136500 2 O px 2 0.126616 1 H s - 34 -0.126484 3 H s 36 0.038854 3 H px - 28 -0.038626 2 O d -2 17 -0.038048 2 O px + 15 0.496024 2 O py 1 0.368069 1 H s + 33 -0.367834 3 H s 18 0.137802 2 O py + 14 -0.136492 2 O px 2 0.126630 1 H s + 34 -0.126495 3 H s 36 0.038853 3 H px + 28 -0.038630 2 O d -2 17 -0.038042 2 O px - Vector 4 Occ=2.000000D+00 E=-3.483999D-01 Symmetry=a' - MO Center= -1.7D-01, -2.2D-02, -1.2D-16, r^2= 7.6D-01 + Vector 4 Occ=2.000000D+00 E=-3.483977D-01 Symmetry=a' + MO Center= -1.7D-01, -2.2D-02, 9.4D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.528113 2 O px 12 -0.340500 2 O s - 17 0.273266 2 O px 1 0.215975 1 H s - 33 0.216141 3 H s 11 -0.175175 2 O s - 15 0.145448 2 O py 13 -0.106811 2 O s - 18 0.075178 2 O py 2 0.074276 1 H s + 14 0.528121 2 O px 12 -0.340509 2 O s + 17 0.273269 2 O px 1 0.215968 1 H s + 33 0.216137 3 H s 11 -0.175174 2 O s + 15 0.145444 2 O py 13 -0.106814 2 O s + 18 0.075173 2 O py 2 0.074269 1 H s - Vector 5 Occ=2.000000D+00 E=-2.663128D-01 Symmetry=a" - MO Center= -6.7D-02, 5.6D-03, 4.2D-17, r^2= 7.3D-01 + Vector 5 Occ=2.000000D+00 E=-2.663148D-01 Symmetry=a" + MO Center= -6.7D-02, 5.6D-03, -9.9D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.631685 2 O pz 19 0.415084 2 O pz - 22 0.099206 2 O pz 6 0.028450 1 H pz - 38 0.028393 3 H pz 9 0.027581 1 H pz + 16 0.631683 2 O pz 19 0.415083 2 O pz + 22 0.099204 2 O pz 6 0.028452 1 H pz + 38 0.028394 3 H pz 9 0.027582 1 H pz 41 0.027559 3 H pz - Vector 6 Occ=0.000000D+00 E=-3.684556D-02 Symmetry=a' - MO Center= 7.2D-01, 2.2D-01, 2.5D-15, r^2= 6.5D+00 + Vector 6 Occ=0.000000D+00 E=-3.684142D-02 Symmetry=a' + MO Center= 7.2D-01, 2.2D-01, -2.4D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.476065 3 H s 3 0.473390 1 H s - 12 -0.272361 2 O s 13 -0.268263 2 O s - 34 0.230628 3 H s 2 0.229223 1 H s - 14 -0.164346 2 O px 17 -0.141666 2 O px - 11 -0.139390 2 O s 33 0.070932 3 H s + 35 0.476120 3 H s 3 0.473385 1 H s + 12 -0.272359 2 O s 13 -0.268299 2 O s + 34 0.230638 3 H s 2 0.229202 1 H s + 14 -0.164329 2 O px 17 -0.141653 2 O px + 11 -0.139386 2 O s 33 0.070925 3 H s - Vector 7 Occ=0.000000D+00 E= 1.804832D-02 Symmetry=a' - MO Center= 7.0D-01, 2.2D-01, 2.3D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.805044D-02 Symmetry=a' + MO Center= 7.0D-01, 2.2D-01, 7.4D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.206564 1 H s 35 -2.203997 3 H s - 2 0.392987 1 H s 34 -0.392453 3 H s - 21 -0.381944 2 O py 15 -0.191013 2 O py - 18 -0.179159 2 O py 20 0.105398 2 O px - 14 0.052804 2 O px 17 0.049437 2 O px + 3 2.206734 1 H s 35 -2.204110 3 H s + 2 0.393018 1 H s 34 -0.392472 3 H s + 21 -0.381975 2 O py 15 -0.190990 2 O py + 18 -0.179148 2 O py 20 0.105407 2 O px + 14 0.052799 2 O px 17 0.049434 2 O px - Vector 8 Occ=0.000000D+00 E= 8.996696D-02 Symmetry=a' - MO Center= -3.6D-01, -8.4D-02, 1.1D-14, r^2= 9.5D+00 + Vector 8 Occ=0.000000D+00 E= 8.996880D-02 Symmetry=a' + MO Center= -3.6D-01, -8.4D-02, 8.1D-16, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.037597 2 O s 20 1.309694 2 O px - 2 -0.999392 1 H s 34 -0.994529 3 H s - 35 -0.804743 3 H s 3 -0.795895 1 H s - 21 0.361249 2 O py 8 0.312227 1 H py - 39 0.267975 3 H px 14 -0.251549 2 O px + 13 3.037697 2 O s 20 1.309807 2 O px + 2 -0.999568 1 H s 34 -0.994596 3 H s + 35 -0.804792 3 H s 3 -0.795752 1 H s + 21 0.361277 2 O py 8 0.312186 1 H py + 39 0.267955 3 H px 14 -0.251542 2 O px - Vector 9 Occ=0.000000D+00 E= 1.060648D-01 Symmetry=a" - MO Center= -2.4D-01, -4.3D-02, -7.9D-16, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 1.060643D-01 Symmetry=a" + MO Center= -2.4D-01, -4.3D-02, -6.2D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.268301 2 O pz 19 -0.281513 2 O pz - 16 -0.252829 2 O pz 9 -0.139165 1 H pz - 41 -0.138218 3 H pz 31 -0.031559 2 O d 1 + 22 1.268325 2 O pz 19 -0.281498 2 O pz + 16 -0.252826 2 O pz 9 -0.139198 1 H pz + 41 -0.138229 3 H pz 31 -0.031561 2 O d 1 - Vector 10 Occ=0.000000D+00 E= 1.172395D-01 Symmetry=a' - MO Center= 3.6D-01, 1.1D-01, -5.9D-15, r^2= 7.8D+00 + Vector 10 Occ=0.000000D+00 E= 1.172428D-01 Symmetry=a' + MO Center= 3.6D-01, 1.0D-01, -4.5D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.152809 2 O s 20 -0.869246 2 O px - 35 -0.618790 3 H s 3 -0.579212 1 H s - 34 0.338529 3 H s 2 0.335447 1 H s - 8 0.332096 1 H py 39 0.310469 3 H px - 12 -0.269583 2 O s 21 -0.245298 2 O py + 13 1.153401 2 O s 20 -0.869044 2 O px + 35 -0.619321 3 H s 3 -0.578874 1 H s + 34 0.338316 3 H s 2 0.335166 1 H s + 8 0.332075 1 H py 39 0.310628 3 H px + 12 -0.269513 2 O s 21 -0.245363 2 O py - Vector 11 Occ=0.000000D+00 E= 1.316099D-01 Symmetry=a' - MO Center= 7.1D-01, 2.4D-01, 2.9D-16, r^2= 8.1D+00 + Vector 11 Occ=0.000000D+00 E= 1.316206D-01 Symmetry=a' + MO Center= 7.1D-01, 2.5D-01, 8.4D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.283065 1 H s 35 -2.266255 3 H s - 21 -0.816916 2 O py 39 0.583228 3 H px - 8 -0.554098 1 H py 7 -0.358818 1 H px - 15 0.339792 2 O py 40 -0.286750 3 H py - 20 0.228973 2 O px 2 0.212015 1 H s + 3 2.283645 1 H s 35 -2.266465 3 H s + 21 -0.817429 2 O py 39 0.583210 3 H px + 8 -0.554286 1 H py 7 -0.358916 1 H px + 15 0.339793 2 O py 40 -0.286753 3 H py + 20 0.229189 2 O px 2 0.212605 1 H s - Vector 12 Occ=0.000000D+00 E= 1.648538D-01 Symmetry=a' - MO Center= -4.7D-01, -1.1D-01, 2.6D-18, r^2= 8.0D+00 + Vector 12 Occ=0.000000D+00 E= 1.648560D-01 Symmetry=a' + MO Center= -4.7D-01, -1.1D-01, 6.8D-18, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.677678 2 O py 2 -2.192555 1 H s - 34 2.198832 3 H s 3 -2.184899 1 H s - 35 2.187520 3 H s 20 -0.740888 2 O px - 18 0.253045 2 O py 8 0.227077 1 H py - 40 0.184298 3 H py 1 -0.171618 1 H s + 21 2.677578 2 O py 2 -2.192551 1 H s + 34 2.198974 3 H s 3 -2.184563 1 H s + 35 2.187245 3 H s 20 -0.740905 2 O px + 18 0.253092 2 O py 8 0.226929 1 H py + 40 0.184257 3 H py 1 -0.171648 1 H s - Vector 13 Occ=0.000000D+00 E= 2.058826D-01 Symmetry=a' - MO Center= 1.6D-01, 6.8D-02, -5.0D-16, r^2= 5.0D+00 + Vector 13 Occ=0.000000D+00 E= 2.058839D-01 Symmetry=a' + MO Center= 1.6D-01, 6.8D-02, 9.1D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.726058 2 O s 2 -2.254650 1 H s - 34 -2.248261 3 H s 20 0.592244 2 O px - 7 0.558047 1 H px 3 -0.428254 1 H s - 35 -0.428534 3 H s 39 0.417786 3 H px - 40 0.393174 3 H py 17 0.217648 2 O px + 13 4.726122 2 O s 2 -2.254793 1 H s + 34 -2.248259 3 H s 20 0.592227 2 O px + 7 0.558001 1 H px 3 -0.428240 1 H s + 35 -0.428525 3 H s 39 0.417783 3 H px + 40 0.393187 3 H py 17 0.217630 2 O px - Vector 14 Occ=0.000000D+00 E= 2.580362D-01 Symmetry=a" - MO Center= 4.9D-01, 1.6D-01, -9.1D-16, r^2= 3.8D+00 + Vector 14 Occ=0.000000D+00 E= 2.580382D-01 Symmetry=a" + MO Center= 4.9D-01, 1.6D-01, -1.6D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.090055 1 H pz 41 -1.094610 3 H pz - 29 -0.069050 2 O d -1 24 0.034524 2 O d -1 + 9 1.090027 1 H pz 41 -1.094684 3 H pz + 29 -0.069058 2 O d -1 24 0.034525 2 O d -1 - Vector 15 Occ=0.000000D+00 E= 2.691765D-01 Symmetry=a' - MO Center= 9.6D-03, 2.7D-02, -6.4D-15, r^2= 5.2D+00 + Vector 15 Occ=0.000000D+00 E= 2.691858D-01 Symmetry=a' + MO Center= 9.6D-03, 2.7D-02, 4.3D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.637623 2 O s 2 -2.326676 1 H s - 34 -2.319483 3 H s 20 1.917884 2 O px - 7 -0.700105 1 H px 17 0.640175 2 O px - 40 -0.553943 3 H py 21 0.531327 2 O py - 39 -0.484358 3 H px 3 -0.388653 1 H s + 13 4.637567 2 O s 2 -2.326759 1 H s + 34 -2.319405 3 H s 20 1.917860 2 O px + 7 -0.700173 1 H px 17 0.640202 2 O px + 40 -0.553953 3 H py 21 0.531367 2 O py + 39 -0.484427 3 H px 3 -0.388658 1 H s - Vector 16 Occ=0.000000D+00 E= 2.981016D-01 Symmetry=a" - MO Center= 3.0D-01, 1.1D-01, -1.3D-15, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.981097D-01 Symmetry=a" + MO Center= 3.0D-01, 1.1D-01, 3.5D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.280715 2 O pz 9 1.164743 1 H pz - 41 1.158486 3 H pz 19 -0.556823 2 O pz - 16 -0.165417 2 O pz + 22 -1.280740 2 O pz 9 1.164845 1 H pz + 41 1.158448 3 H pz 19 -0.556870 2 O pz + 16 -0.165427 2 O pz - Vector 17 Occ=0.000000D+00 E= 4.214072D-01 Symmetry=a' - MO Center= 3.9D-01, 1.3D-01, 1.6D-16, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.214112D-01 Symmetry=a' + MO Center= 3.9D-01, 1.3D-01, 3.2D-18, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.226383 2 O py 40 -2.153682 3 H py - 7 1.694397 1 H px 8 -1.500003 1 H py - 3 -1.074852 1 H s 35 1.074650 3 H s - 39 -0.684921 3 H px 20 -0.614607 2 O px - 2 0.527548 1 H s 34 -0.528920 3 H s + 21 2.226469 2 O py 40 -2.153758 3 H py + 7 1.694446 1 H px 8 -1.500141 1 H py + 3 -1.074936 1 H s 35 1.074729 3 H s + 39 -0.684883 3 H px 20 -0.614636 2 O px + 2 0.527654 1 H s 34 -0.529057 3 H s - Vector 18 Occ=0.000000D+00 E= 4.754709D-01 Symmetry=a' - MO Center= 6.6D-01, 1.7D-01, 3.0D-17, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 4.754834D-01 Symmetry=a' + MO Center= 6.6D-01, 1.7D-01, 7.2D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.041053 2 O s 34 -2.749385 3 H s - 2 -2.612737 1 H s 12 2.378156 2 O s - 8 1.496739 1 H py 39 1.464666 3 H px - 40 -0.961433 3 H py 7 0.751275 1 H px - 35 -0.614491 3 H s 3 -0.581059 1 H s + 13 5.041469 2 O s 34 -2.751221 3 H s + 2 -2.611508 1 H s 12 2.378318 2 O s + 8 1.495884 1 H py 39 1.465254 3 H px + 40 -0.962160 3 H py 7 0.751117 1 H px + 35 -0.614877 3 H s 3 -0.580699 1 H s - Vector 19 Occ=0.000000D+00 E= 4.954980D-01 Symmetry=a' - MO Center= 5.2D-01, 2.0D-01, -1.2D-17, r^2= 4.9D+00 + Vector 19 Occ=0.000000D+00 E= 4.955123D-01 Symmetry=a' + MO Center= 5.2D-01, 2.0D-01, -1.9D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.260927 1 H s 34 -6.169363 3 H s - 8 -3.242242 1 H py 40 -2.464138 3 H py - 39 2.113379 3 H px 21 -1.503426 2 O py - 3 1.353261 1 H s 35 -1.335695 3 H s - 18 -1.194094 2 O py 7 -0.573027 1 H px + 2 6.263413 1 H s 34 -6.169800 3 H s + 8 -3.243105 1 H py 40 -2.464184 3 H py + 39 2.113121 3 H px 21 -1.503917 2 O py + 3 1.353600 1 H s 35 -1.335643 3 H s + 18 -1.194282 2 O py 7 -0.573283 1 H px - Vector 20 Occ=0.000000D+00 E= 5.875911D-01 Symmetry=a' - MO Center= 3.3D-02, 3.2D-02, -4.9D-17, r^2= 4.0D+00 + Vector 20 Occ=0.000000D+00 E= 5.875976D-01 Symmetry=a' + MO Center= 3.3D-02, 3.2D-02, -1.9D-19, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.150949 1 H s 34 -6.169629 3 H s - 21 -2.196383 2 O py 8 -1.812814 1 H py - 40 -1.499507 3 H py 39 1.042020 3 H px - 18 -0.944915 2 O py 3 0.794194 1 H s - 35 -0.796385 3 H s 20 0.608872 2 O px + 2 6.149960 1 H s 34 -6.169071 3 H s + 21 -2.196174 2 O py 8 -1.812229 1 H py + 40 -1.499230 3 H py 39 1.041737 3 H px + 18 -0.944698 2 O py 3 0.794026 1 H s + 35 -0.796268 3 H s 20 0.608878 2 O px - Vector 21 Occ=0.000000D+00 E= 7.037762D-01 Symmetry=a' - MO Center= 2.7D-01, 9.8D-02, -8.1D-16, r^2= 3.1D+00 + Vector 21 Occ=0.000000D+00 E= 7.037779D-01 Symmetry=a' + MO Center= 2.7D-01, 9.8D-02, -1.5D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.980090 2 O s 2 -3.982793 1 H s - 34 -3.986244 3 H s 20 1.437062 2 O px - 12 1.304517 2 O s 30 -0.608471 2 O d 0 - 1 0.563630 1 H s 33 0.562840 3 H s - 39 0.532024 3 H px 8 0.437283 1 H py + 13 5.979856 2 O s 2 -3.982581 1 H s + 34 -3.986109 3 H s 20 1.436949 2 O px + 12 1.304400 2 O s 30 -0.608479 2 O d 0 + 1 0.563618 1 H s 33 0.562809 3 H s + 39 0.531978 3 H px 8 0.437096 1 H py - Vector 22 Occ=0.000000D+00 E= 8.691535D-01 Symmetry=a" + Vector 22 Occ=0.000000D+00 E= 8.691481D-01 Symmetry=a" MO Center= -4.0D-01, -8.5D-02, 1.1D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.040815 2 O d 1 22 -0.797967 2 O pz - 9 0.588402 1 H pz 41 0.588340 3 H pz - 29 -0.286521 2 O d -1 16 -0.253228 2 O pz - 19 0.075879 2 O pz + 31 1.040813 2 O d 1 22 -0.797974 2 O pz + 9 0.588404 1 H pz 41 0.588341 3 H pz + 29 -0.286505 2 O d -1 16 -0.253235 2 O pz + 19 0.075870 2 O pz - Vector 23 Occ=0.000000D+00 E= 8.807283D-01 Symmetry=a' - MO Center= -3.9D-01, -8.3D-02, -8.3D-16, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 8.807244D-01 Symmetry=a' + MO Center= -3.9D-01, -8.3D-02, -2.9D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.106710 2 O s 32 -0.818521 2 O d 2 - 2 -0.761154 1 H s 34 -0.763027 3 H s - 7 0.702544 1 H px 39 0.684113 3 H px - 12 0.623431 2 O s 30 0.534921 2 O d 0 - 20 -0.503042 2 O px 28 -0.488198 2 O d -2 + 13 1.106896 2 O s 32 -0.818501 2 O d 2 + 2 -0.761257 1 H s 34 -0.763171 3 H s + 7 0.702558 1 H px 39 0.684143 3 H px + 12 0.623522 2 O s 30 0.534959 2 O d 0 + 20 -0.503040 2 O px 28 -0.488168 2 O d -2 - Vector 24 Occ=0.000000D+00 E= 9.143044D-01 Symmetry=a" - MO Center= 3.6D-02, 3.3D-02, 3.6D-16, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 9.143085D-01 Symmetry=a" + MO Center= 3.6D-02, 3.3D-02, 7.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.160454 2 O d -1 9 -0.784931 1 H pz - 41 0.784544 3 H pz 31 0.319674 2 O d 1 - 38 -0.052549 3 H pz 6 0.052251 1 H pz + 29 1.160472 2 O d -1 9 -0.784966 1 H pz + 41 0.784570 3 H pz 31 0.319666 2 O d 1 + 38 -0.052545 3 H pz 6 0.052241 1 H pz - Vector 25 Occ=0.000000D+00 E= 1.014784D+00 Symmetry=a' - MO Center= 1.4D-01, 6.4D-02, -1.2D-16, r^2= 2.1D+00 + Vector 25 Occ=0.000000D+00 E= 1.014805D+00 Symmetry=a' + MO Center= 1.4D-01, 6.4D-02, 8.5D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.565674 2 O s 2 -2.551951 1 H s - 34 -2.546764 3 H s 12 1.497996 2 O s - 17 1.188943 2 O px 20 0.763377 2 O px - 8 0.742513 1 H py 40 -0.689949 3 H py - 32 0.599055 2 O d 2 14 -0.538777 2 O px + 13 3.565917 2 O s 2 -2.552142 1 H s + 34 -2.546840 3 H s 12 1.498079 2 O s + 17 1.189041 2 O px 20 0.763454 2 O px + 8 0.742526 1 H py 40 -0.689959 3 H py + 32 0.599100 2 O d 2 14 -0.538802 2 O px - Vector 26 Occ=0.000000D+00 E= 1.144438D+00 Symmetry=a" - MO Center= 2.2D-01, 8.5D-02, 1.3D-16, r^2= 1.6D+00 + Vector 26 Occ=0.000000D+00 E= 1.144453D+00 Symmetry=a" + MO Center= 2.2D-01, 8.5D-02, 5.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.616968 2 O pz 16 -0.945580 2 O pz - 9 -0.635178 1 H pz 41 -0.632607 3 H pz - 31 -0.429205 2 O d 1 22 0.169691 2 O pz - 29 0.119939 2 O d -1 + 19 1.617033 2 O pz 16 -0.945581 2 O pz + 9 -0.635255 1 H pz 41 -0.632626 3 H pz + 31 -0.429228 2 O d 1 22 0.169743 2 O pz + 29 0.119980 2 O d -1 - Vector 27 Occ=0.000000D+00 E= 1.175169D+00 Symmetry=a' - MO Center= -2.5D-01, -5.0D-02, -4.0D-16, r^2= 2.1D+00 + Vector 27 Occ=0.000000D+00 E= 1.175185D+00 Symmetry=a' + MO Center= -2.5D-01, -5.0D-02, -6.5D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.761620 1 H s 34 -4.741490 3 H s - 18 -1.947510 2 O py 8 -1.639498 1 H py - 39 1.499043 3 H px 21 -1.079438 2 O py - 40 -1.012842 3 H py 7 -0.766503 1 H px - 28 0.678871 2 O d -2 15 0.574226 2 O py + 2 4.762328 1 H s 34 -4.741747 3 H s + 18 -1.947689 2 O py 8 -1.639600 1 H py + 39 1.499148 3 H px 21 -1.079655 2 O py + 40 -1.012867 3 H py 7 -0.766559 1 H px + 28 0.678890 2 O d -2 15 0.574246 2 O py - Vector 28 Occ=0.000000D+00 E= 1.261357D+00 Symmetry=a' - MO Center= -2.3D-01, -3.6D-02, 3.2D-16, r^2= 1.8D+00 + Vector 28 Occ=0.000000D+00 E= 1.261368D+00 Symmetry=a' + MO Center= -2.3D-01, -3.6D-02, -1.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.592111 2 O s 17 1.532450 2 O px - 1 -0.868815 1 H s 33 -0.863468 3 H s - 30 -0.769102 2 O d 0 14 -0.632657 2 O px - 11 0.516407 2 O s 12 -0.426342 2 O s - 18 0.410587 2 O py 34 -0.409824 3 H s + 13 1.591799 2 O s 17 1.532497 2 O px + 1 -0.868922 1 H s 33 -0.863455 3 H s + 30 -0.769132 2 O d 0 14 -0.632658 2 O px + 11 0.516400 2 O s 12 -0.426419 2 O s + 18 0.410321 2 O py 34 -0.410340 3 H s - Vector 29 Occ=0.000000D+00 E= 1.679269D+00 Symmetry=a' - MO Center= 3.0D-01, 1.1D-01, -1.3D-17, r^2= 1.8D+00 + Vector 29 Occ=0.000000D+00 E= 1.679291D+00 Symmetry=a' + MO Center= 3.0D-01, 1.1D-01, -5.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.047899 2 O py 2 -0.875549 1 H s - 34 0.874322 3 H s 18 0.785760 2 O py - 7 0.769720 1 H px 4 -0.758784 1 H px - 37 0.647941 3 H py 39 -0.575718 3 H px - 28 0.566192 2 O d -2 40 -0.536767 3 H py + 21 1.047888 2 O py 2 -0.875387 1 H s + 34 0.874133 3 H s 18 0.785652 2 O py + 7 0.769679 1 H px 4 -0.758797 1 H px + 37 0.647970 3 H py 39 -0.575630 3 H px + 28 0.566202 2 O d -2 40 -0.536825 3 H py - Vector 30 Occ=0.000000D+00 E= 1.692238D+00 Symmetry=a" - MO Center= 2.6D-01, 9.1D-02, -1.2D-16, r^2= 1.5D+00 + Vector 30 Occ=0.000000D+00 E= 1.692263D+00 Symmetry=a" + MO Center= 2.6D-01, 9.1D-02, 4.5D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.943678 3 H pz 6 0.936465 1 H pz - 29 -0.836932 2 O d -1 31 -0.233004 2 O d 1 - 41 0.099467 3 H pz 9 -0.097734 1 H pz - 24 0.070894 2 O d -1 + 38 -0.943783 3 H pz 6 0.936406 1 H pz + 29 -0.836983 2 O d -1 31 -0.233065 2 O d 1 + 41 0.099447 3 H pz 9 -0.097676 1 H pz + 24 0.070891 2 O d -1 - Vector 31 Occ=0.000000D+00 E= 1.791062D+00 Symmetry=a" - MO Center= 4.0D-01, 1.4D-01, 1.7D-15, r^2= 1.4D+00 + Vector 31 Occ=0.000000D+00 E= 1.791076D+00 Symmetry=a" + MO Center= 4.0D-01, 1.4D-01, -6.4D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.993507 1 H pz 38 0.985089 3 H pz - 19 -0.791113 2 O pz 31 0.685035 2 O d 1 - 29 -0.193457 2 O d -1 22 0.178420 2 O pz - 41 -0.087646 3 H pz 9 -0.087152 1 H pz - 26 -0.061681 2 O d 1 + 6 0.993621 1 H pz 38 0.985012 3 H pz + 19 -0.791149 2 O pz 31 0.685021 2 O d 1 + 29 -0.193554 2 O d -1 22 0.178407 2 O pz + 41 -0.087631 3 H pz 9 -0.087126 1 H pz + 26 -0.061678 2 O d 1 - Vector 32 Occ=0.000000D+00 E= 2.046232D+00 Symmetry=a' - MO Center= 2.1D-01, 7.8D-02, 3.8D-16, r^2= 1.6D+00 + Vector 32 Occ=0.000000D+00 E= 2.046274D+00 Symmetry=a' + MO Center= 2.1D-01, 7.8D-02, 5.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.778236 2 O s 13 1.375637 2 O s - 32 -1.251286 2 O d 2 34 -1.126045 3 H s - 2 -1.090161 1 H s 4 1.066570 1 H px - 37 0.878590 3 H py 28 -0.753436 2 O d -2 - 36 0.715047 3 H px 11 -0.698273 2 O s + 12 1.778240 2 O s 13 1.375651 2 O s + 32 -1.251335 2 O d 2 34 -1.126402 3 H s + 2 -1.089789 1 H s 4 1.066670 1 H px + 37 0.878657 3 H py 28 -0.753588 2 O d -2 + 36 0.715070 3 H px 11 -0.698195 2 O s - Vector 33 Occ=0.000000D+00 E= 2.063483D+00 Symmetry=a' - MO Center= 3.6D-01, 1.1D-01, 1.2D-16, r^2= 1.4D+00 + Vector 33 Occ=0.000000D+00 E= 2.063552D+00 Symmetry=a' + MO Center= 3.6D-01, 1.1D-01, 7.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.284821 1 H s 34 -2.279240 3 H s - 18 -1.589642 2 O py 8 -1.243161 1 H py - 40 -0.960515 3 H py 15 0.865730 2 O py - 39 0.831044 3 H px 5 0.765201 1 H py - 37 0.627542 3 H py 1 0.508173 1 H s + 2 2.285417 1 H s 34 -2.279757 3 H s + 18 -1.589942 2 O py 8 -1.243213 1 H py + 40 -0.960703 3 H py 15 0.865744 2 O py + 39 0.831198 3 H px 5 0.765131 1 H py + 37 0.627470 3 H py 1 0.508386 1 H s - Vector 34 Occ=0.000000D+00 E= 2.202437D+00 Symmetry=a' - MO Center= 4.0D-01, 1.5D-01, 2.5D-17, r^2= 1.4D+00 + Vector 34 Occ=0.000000D+00 E= 2.202513D+00 Symmetry=a' + MO Center= 4.0D-01, 1.5D-01, 3.4D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.740972 2 O s 11 -1.505890 2 O s - 13 1.145829 2 O s 2 -0.849337 1 H s - 34 -0.758454 3 H s 36 -0.724167 3 H px - 8 0.678725 1 H py 10 -0.662456 2 O s - 5 -0.623626 1 H py 39 0.585910 3 H px + 12 1.741531 2 O s 11 -1.506130 2 O s + 13 1.146304 2 O s 2 -0.850740 1 H s + 34 -0.757774 3 H s 36 -0.724053 3 H px + 8 0.679270 1 H py 10 -0.662584 2 O s + 5 -0.623742 1 H py 39 0.585678 3 H px - Vector 35 Occ=0.000000D+00 E= 2.334108D+00 Symmetry=a' - MO Center= 2.1D-01, 8.3D-02, 4.6D-16, r^2= 1.7D+00 + Vector 35 Occ=0.000000D+00 E= 2.334114D+00 Symmetry=a' + MO Center= 2.1D-01, 8.3D-02, 1.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.670909 1 H s 34 -4.668752 3 H s - 18 -3.779039 2 O py 1 2.196220 1 H s - 33 -2.192435 3 H s 28 -1.740912 2 O d -2 - 8 -1.531954 1 H py 21 -1.199509 2 O py - 40 -1.177782 3 H py 17 1.043878 2 O px + 2 4.670927 1 H s 34 -4.668732 3 H s + 18 -3.778907 2 O py 1 2.196264 1 H s + 33 -2.192395 3 H s 28 -1.740816 2 O d -2 + 8 -1.531802 1 H py 21 -1.199513 2 O py + 40 -1.177785 3 H py 17 1.043866 2 O px - Vector 36 Occ=0.000000D+00 E= 2.585829D+00 Symmetry=a' - MO Center= 1.3D-01, 6.0D-02, -5.5D-16, r^2= 1.7D+00 + Vector 36 Occ=0.000000D+00 E= 2.585810D+00 Symmetry=a' + MO Center= 1.3D-01, 6.0D-02, 2.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.738004 2 O s 13 4.548936 2 O s - 2 -3.283349 1 H s 34 -3.285638 3 H s - 17 2.335668 2 O px 1 -1.640875 1 H s - 33 -1.641378 3 H s 11 -1.476659 2 O s - 30 -1.012180 2 O d 0 5 0.912422 1 H py + 12 5.738030 2 O s 13 4.548980 2 O s + 2 -3.283351 1 H s 34 -3.285694 3 H s + 17 2.335615 2 O px 1 -1.640931 1 H s + 33 -1.641446 3 H s 11 -1.476475 2 O s + 30 -1.012154 2 O d 0 5 0.912428 1 H py - Vector 37 Occ=0.000000D+00 E= 3.175554D+00 Symmetry=a" - MO Center= -1.2D-01, -1.0D-02, 8.3D-16, r^2= 7.6D-01 + Vector 37 Occ=0.000000D+00 E= 3.175556D+00 Symmetry=a" + MO Center= -1.2D-01, -1.0D-02, 6.3D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.152352 2 O d 1 31 -0.670958 2 O d 1 - 22 0.325890 2 O pz 41 -0.317611 3 H pz - 9 -0.314058 1 H pz 24 -0.310279 2 O d -1 - 29 0.180280 2 O d -1 19 0.172205 2 O pz - 38 0.105990 3 H pz 6 0.105218 1 H pz + 26 1.152396 2 O d 1 31 -0.670972 2 O d 1 + 22 0.325901 2 O pz 41 -0.317659 3 H pz + 9 -0.314027 1 H pz 24 -0.310119 2 O d -1 + 29 0.180175 2 O d -1 19 0.172204 2 O pz + 38 0.106018 3 H pz 6 0.105229 1 H pz - Vector 38 Occ=0.000000D+00 E= 3.187228D+00 Symmetry=a' - MO Center= -1.2D-01, -8.5D-03, -7.9D-16, r^2= 7.8D-01 + Vector 38 Occ=0.000000D+00 E= 3.187236D+00 Symmetry=a' + MO Center= -1.2D-01, -8.5D-03, -8.2D-16, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.950665 2 O d 2 12 0.633306 2 O s - 23 0.567281 2 O d -2 32 -0.541537 2 O d 2 - 25 -0.462014 2 O d 0 7 0.330486 1 H px - 28 -0.323867 2 O d -2 39 0.306463 3 H px - 13 0.274137 2 O s 20 -0.236462 2 O px + 27 0.950647 2 O d 2 12 0.633430 2 O s + 23 0.567255 2 O d -2 32 -0.541467 2 O d 2 + 25 -0.462080 2 O d 0 7 0.330501 1 H px + 28 -0.323833 2 O d -2 39 0.306486 3 H px + 13 0.274194 2 O s 20 -0.236468 2 O px - Vector 39 Occ=0.000000D+00 E= 3.199699D+00 Symmetry=a" - MO Center= -7.6D-02, 3.6D-03, 1.6D-16, r^2= 7.6D-01 + Vector 39 Occ=0.000000D+00 E= 3.199709D+00 Symmetry=a" + MO Center= -7.6D-02, 3.7D-03, 2.2D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.163491 2 O d -1 29 -0.697976 2 O d -1 - 9 0.341913 1 H pz 41 -0.337635 3 H pz - 26 0.313323 2 O d 1 31 -0.188415 2 O d 1 - 6 -0.126640 1 H pz 38 0.124293 3 H pz + 24 1.163539 2 O d -1 29 -0.697987 2 O d -1 + 9 0.341977 1 H pz 41 -0.337604 3 H pz + 26 0.313163 2 O d 1 31 -0.188325 2 O d 1 + 6 -0.126693 1 H pz 38 0.124294 3 H pz - Vector 40 Occ=0.000000D+00 E= 3.499614D+00 Symmetry=a' + Vector 40 Occ=0.000000D+00 E= 3.499668D+00 Symmetry=a' MO Center= 4.8D-03, 2.4D-02, 1.5D-16, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.618339 2 O s 13 1.697703 2 O s - 17 1.440679 2 O px 2 -1.378764 1 H s - 34 -1.384002 3 H s 1 -1.260620 1 H s - 33 -1.266073 3 H s 25 -1.093915 2 O d 0 - 5 0.814628 1 H py 36 0.649907 3 H px + 12 3.618647 2 O s 13 1.697916 2 O s + 17 1.440771 2 O px 2 -1.378847 1 H s + 34 -1.384207 3 H s 1 -1.260722 1 H s + 33 -1.266299 3 H s 25 -1.093897 2 O d 0 + 5 0.814600 1 H py 36 0.650013 3 H px - Vector 41 Occ=0.000000D+00 E= 3.762027D+00 Symmetry=a' + Vector 41 Occ=0.000000D+00 E= 3.762096D+00 Symmetry=a' MO Center= -3.0D-02, 1.7D-02, -1.5D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.453430 1 H s 34 -2.432357 3 H s - 18 -2.323804 2 O py 1 1.486275 1 H s - 33 -1.466944 3 H s 23 -1.136666 2 O d -2 - 8 -0.814047 1 H py 5 -0.808196 1 H py - 36 0.735683 3 H px 39 0.734482 3 H px + 2 2.454124 1 H s 34 -2.432576 3 H s + 18 -2.324142 2 O py 1 1.486720 1 H s + 33 -1.466952 3 H s 23 -1.136661 2 O d -2 + 8 -0.814236 1 H py 5 -0.808336 1 H py + 36 0.735605 3 H px 39 0.734545 3 H px center of mass -------------- - x = -0.08992705 y = 0.02082305 z = 0.00000000 + x = -0.08989379 y = 0.02084977 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.022201993305 0.482862747374 0.000000000000 - 0.482862747374 2.420633455690 0.000000000000 - 0.000000000000 0.000000000000 6.442835448995 + 4.021960613815 0.482960670461 0.000000000000 + 0.482960670461 2.420398467742 0.000000000000 + 0.000000000000 0.000000000000 6.442359081557 Multipole analysis of the density --------------------------------- @@ -3937,19 +3934,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.684818 0.312076 0.312076 0.060666 - 1 0 1 0 0.188380 -0.141761 -0.141761 0.471901 + 1 1 0 0 0.684807 0.311931 0.311931 0.060946 + 1 0 1 0 0.188363 -0.141881 -0.141881 0.472126 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -4.739051 -3.466017 -3.466017 2.192983 - 2 1 1 0 -0.331288 0.101216 0.101216 -0.533720 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -3.512191 -3.754824 -3.754824 3.997456 + 2 2 0 0 -4.739028 -3.465902 -3.465902 2.192776 + 2 1 1 0 -0.331300 0.101245 0.101245 -0.533790 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.512175 -3.754709 -3.754709 3.997243 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.862371 -2.931186 -2.931186 0.000000 + 2 0 0 2 -5.862311 -2.931156 -2.931156 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values General Information @@ -3963,7 +3960,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -3985,7 +3982,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -4003,7 +4000,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -4034,22 +4031,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 H 0.495525 1.670824 0.000000 -0.000144 -0.000090 0.000000 - 2 O -0.211890 -0.012677 0.000000 -0.000796 0.000904 0.000000 - 3 H 1.260261 -1.097506 0.000000 0.000940 -0.000814 0.000000 + 1 H 0.495506 1.670774 0.000000 -0.000154 -0.000121 0.000000 + 2 O -0.211850 -0.012645 0.000000 -0.000787 0.000933 0.000000 + 3 H 1.260240 -1.097488 0.000000 0.000941 -0.000812 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.05 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.43311717 -2.1D-04 0.00124 0.00072 0.01463 0.02618 2.1 +@ 2 -76.43311934 -2.1D-04 0.00124 0.00072 0.01464 0.02622 1.3 @@ -4061,9 +4058,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch r2 2 1 0.96633 -0.00014 - 2 Stretch r3 3 2 0.96770 0.00124 - 3 Bend a3 3 2 1 103.59413 0.00009 + 1 Stretch r2 2 1 0.96627 -0.00017 + 2 Stretch r3 3 2 0.96768 0.00124 + 3 Bend a3 3 2 1 103.59633 0.00009 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -4105,7 +4102,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -4127,7 +4124,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -4145,7 +4142,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -4160,16 +4157,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004549559 - DFT-D3 Model - s8 scale factor : -0.000004549261 - sr6 scale factor : - Loading old vectors from job with title : H2O @@ -4188,12 +4182,13 @@ H2O 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 2.1 - Time prior to 1st pass: 2.1 + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57352 + Max. records in memory = 4 Max. records in file = 590462 No. of bits per label = 8 No. of bits per value = 64 @@ -4202,32 +4197,33 @@ H2O File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 305860 + Max. records in memory = 7 Max. recs in file = 3148880 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12732400 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 25.86 25863986 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4331182749 -8.55D+01 4.96D-05 3.04D-06 2.2 - d= 0,ls=0.0,diis 2 -76.4331185864 -3.12D-07 1.11D-05 2.61D-07 2.2 - d= 0,ls=0.0,diis 3 -76.4331186009 -1.45D-08 5.18D-06 1.47D-07 2.2 + d= 0,ls=0.0,diis 1 -76.4331204377 -8.55D+01 5.02D-05 3.14D-06 1.3 + d= 0,ls=0.0,diis 2 -76.4331207604 -3.23D-07 1.12D-05 2.71D-07 1.3 + d= 0,ls=0.0,diis 3 -76.4331207771 -1.67D-08 5.12D-06 1.36D-07 1.3 - Total DFT energy = -76.433118600894 - One electron energy = -122.757734535068 - Coulomb energy = 46.519735098292 - Exchange-Corr. energy = -9.302288964740 - Nuclear repulsion energy = 9.107174349883 + Total DFT energy = -76.433120777115 + One electron energy = -122.758014270246 + Coulomb energy = 46.519911391870 + Exchange-Corr. energy = -9.302311106926 + Nuclear repulsion energy = 9.107297757747 - Dispersion correction = -0.000004549261 + Dispersion correction = -0.000004549559 - Numeric. integr. density = 9.999999115724 + Numeric. integr. density = 10.000001349418 Total iterative time = 0.1s @@ -4245,408 +4241,408 @@ File balance: exchanges= 0 moved= 0 time= 0.0 DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878422D+01 Symmetry=a' - MO Center= -1.1D-01, -7.1D-03, -7.5D-21, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.878421D+01 Symmetry=a' + MO Center= -1.1D-01, -7.1D-03, -7.6D-21, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004553 2 O s - Vector 2 Occ=2.000000D+00 E=-9.419895D-01 Symmetry=a' - MO Center= 8.5D-02, 4.7D-02, 7.2D-18, r^2= 4.9D-01 + Vector 2 Occ=2.000000D+00 E=-9.419941D-01 Symmetry=a' + MO Center= 8.5D-02, 4.7D-02, -7.9D-18, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.449492 2 O s 12 0.358293 2 O s - 1 0.217336 1 H s 33 0.217188 3 H s - 14 0.111677 2 O px 13 0.076394 2 O s + 11 0.449492 2 O s 12 0.358283 2 O s + 1 0.217332 1 H s 33 0.217200 3 H s + 14 0.111677 2 O px 13 0.076391 2 O s 5 -0.042702 1 H py 2 -0.036402 1 H s - 34 -0.036441 3 H s 36 -0.031113 3 H px + 34 -0.036437 3 H s 36 -0.031114 3 H px - Vector 3 Occ=2.000000D+00 E=-4.857005D-01 Symmetry=a' - MO Center= 9.7D-02, 5.0D-02, -1.8D-18, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.857131D-01 Symmetry=a' + MO Center= 9.7D-02, 5.0D-02, -6.1D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.495988 2 O py 1 0.368030 1 H s - 33 -0.367995 3 H s 18 0.137715 2 O py - 14 -0.136828 2 O px 2 0.126675 1 H s - 34 -0.126653 3 H s 36 0.038846 3 H px - 28 -0.038650 2 O d -2 17 -0.038008 2 O px + 15 0.495986 2 O py 1 0.368036 1 H s + 33 -0.368005 3 H s 18 0.137700 2 O py + 14 -0.136833 2 O px 2 0.126678 1 H s + 34 -0.126658 3 H s 28 -0.038652 2 O d -2 + 36 0.038845 3 H px 17 -0.038004 2 O px - Vector 4 Occ=2.000000D+00 E=-3.484742D-01 Symmetry=a' - MO Center= -1.7D-01, -2.2D-02, 9.2D-17, r^2= 7.6D-01 + Vector 4 Occ=2.000000D+00 E=-3.484683D-01 Symmetry=a' + MO Center= -1.7D-01, -2.2D-02, -2.4D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.528062 2 O px 12 -0.340670 2 O s - 17 0.273128 2 O px 1 0.216060 1 H s - 33 0.216078 3 H s 11 -0.175228 2 O s - 15 0.145686 2 O py 13 -0.106840 2 O s - 18 0.075340 2 O py 2 0.074299 1 H s + 14 0.528068 2 O px 12 -0.340666 2 O s + 17 0.273135 2 O px 1 0.216055 1 H s + 33 0.216071 3 H s 11 -0.175223 2 O s + 15 0.145692 2 O py 13 -0.106840 2 O s + 18 0.075346 2 O py 2 0.074297 1 H s - Vector 5 Occ=2.000000D+00 E=-2.663598D-01 Symmetry=a" - MO Center= -6.7D-02, 5.2D-03, 5.0D-16, r^2= 7.3D-01 + Vector 5 Occ=2.000000D+00 E=-2.663602D-01 Symmetry=a" + MO Center= -6.7D-02, 5.2D-03, -1.2D-15, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.631691 2 O pz 19 0.415063 2 O pz + 16 0.631690 2 O pz 19 0.415063 2 O pz 22 0.099176 2 O pz 6 0.028440 1 H pz - 38 0.028431 3 H pz 9 0.027571 1 H pz + 38 0.028432 3 H pz 9 0.027570 1 H pz 41 0.027565 3 H pz - Vector 6 Occ=0.000000D+00 E=-3.680890D-02 Symmetry=a' - MO Center= 7.2D-01, 2.2D-01, 6.9D-16, r^2= 6.5D+00 + Vector 6 Occ=0.000000D+00 E=-3.680736D-02 Symmetry=a' + MO Center= 7.2D-01, 2.2D-01, -3.1D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.474787 1 H s 35 0.475055 3 H s - 12 -0.272273 2 O s 13 -0.268391 2 O s - 2 0.229699 1 H s 34 0.229860 3 H s - 14 -0.163995 2 O px 17 -0.141376 2 O px - 11 -0.139334 2 O s 1 0.070302 1 H s + 3 0.474814 1 H s 35 0.475051 3 H s + 12 -0.272277 2 O s 13 -0.268417 2 O s + 2 0.229712 1 H s 34 0.229856 3 H s + 14 -0.163982 2 O px 17 -0.141366 2 O px + 11 -0.139334 2 O s 1 0.070306 1 H s - Vector 7 Occ=0.000000D+00 E= 1.807736D-02 Symmetry=a' - MO Center= 7.0D-01, 2.2D-01, -1.1D-14, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.807738D-02 Symmetry=a' + MO Center= 7.0D-01, 2.2D-01, 3.3D-19, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.207136 1 H s 35 -2.206831 3 H s - 2 0.392903 1 H s 34 -0.392827 3 H s - 21 -0.382051 2 O py 15 -0.190844 2 O py - 18 -0.179053 2 O py 20 0.105432 2 O px - 14 0.052683 2 O px 17 0.049417 2 O px + 3 2.207142 1 H s 35 -2.206871 3 H s + 2 0.392914 1 H s 34 -0.392847 3 H s + 21 -0.382074 2 O py 15 -0.190835 2 O py + 18 -0.179049 2 O py 20 0.105439 2 O px + 14 0.052679 2 O px 17 0.049416 2 O px - Vector 8 Occ=0.000000D+00 E= 8.998112D-02 Symmetry=a' - MO Center= -3.7D-01, -7.8D-02, 2.7D-15, r^2= 9.5D+00 + Vector 8 Occ=0.000000D+00 E= 8.998179D-02 Symmetry=a' + MO Center= -3.7D-01, -7.8D-02, -1.5D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.038124 2 O s 20 1.310857 2 O px - 2 -0.998402 1 H s 34 -0.997770 3 H s - 3 -0.799256 1 H s 35 -0.800300 3 H s - 21 0.361747 2 O py 8 0.312408 1 H py - 39 0.266858 3 H px 14 -0.251214 2 O px + 13 3.038181 2 O s 20 1.310889 2 O px + 2 -0.998415 1 H s 34 -0.997849 3 H s + 3 -0.799301 1 H s 35 -0.800228 3 H s + 21 0.361759 2 O py 8 0.312420 1 H py + 39 0.266819 3 H px 14 -0.251205 2 O px - Vector 9 Occ=0.000000D+00 E= 1.060591D-01 Symmetry=a" - MO Center= -2.4D-01, -4.3D-02, -2.3D-16, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 1.060586D-01 Symmetry=a" + MO Center= -2.4D-01, -4.3D-02, 1.4D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.268425 2 O pz 19 -0.281390 2 O pz - 16 -0.252804 2 O pz 9 -0.138859 1 H pz - 41 -0.138746 3 H pz 31 -0.031603 2 O d 1 + 22 1.268442 2 O pz 19 -0.281381 2 O pz + 16 -0.252803 2 O pz 9 -0.138867 1 H pz + 41 -0.138767 3 H pz 31 -0.031604 2 O d 1 - Vector 10 Occ=0.000000D+00 E= 1.172895D-01 Symmetry=a' - MO Center= 3.5D-01, 1.2D-01, 2.8D-15, r^2= 7.8D+00 + Vector 10 Occ=0.000000D+00 E= 1.172893D-01 Symmetry=a' + MO Center= 3.5D-01, 1.2D-01, -4.1D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.160258 2 O s 20 -0.868562 2 O px - 35 -0.602544 3 H s 3 -0.597866 1 H s - 8 0.336269 1 H py 2 0.333777 1 H s - 34 0.334289 3 H s 39 0.307582 3 H px - 12 -0.268855 2 O s 21 -0.240290 2 O py + 13 1.160389 2 O s 20 -0.868530 2 O px + 35 -0.602313 3 H s 3 -0.598148 1 H s + 8 0.336344 1 H py 2 0.333743 1 H s + 34 0.334203 3 H s 39 0.307540 3 H px + 12 -0.268833 2 O s 21 -0.240216 2 O py - Vector 11 Occ=0.000000D+00 E= 1.317052D-01 Symmetry=a' - MO Center= 7.2D-01, 2.2D-01, 6.3D-15, r^2= 8.1D+00 + Vector 11 Occ=0.000000D+00 E= 1.317092D-01 Symmetry=a' + MO Center= 7.2D-01, 2.2D-01, 1.3D-15, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.278289 1 H s 35 -2.276237 3 H s - 21 -0.820396 2 O py 39 0.587821 3 H px - 8 -0.550907 1 H py 7 -0.356889 1 H px - 15 0.339665 2 O py 40 -0.289291 3 H py - 20 0.226827 2 O px 2 0.211036 1 H s + 3 2.278417 1 H s 35 -2.276590 3 H s + 21 -0.820773 2 O py 39 0.587920 3 H px + 8 -0.550895 1 H py 7 -0.356871 1 H px + 15 0.339664 2 O py 40 -0.289355 3 H py + 20 0.226886 2 O px 2 0.211282 1 H s - Vector 12 Occ=0.000000D+00 E= 1.648660D-01 Symmetry=a' - MO Center= -4.7D-01, -1.1D-01, 4.5D-15, r^2= 8.0D+00 + Vector 12 Occ=0.000000D+00 E= 1.648672D-01 Symmetry=a' + MO Center= -4.7D-01, -1.1D-01, -9.6D-16, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.677471 2 O py 2 -2.196251 1 H s - 34 2.197033 3 H s 3 -2.185298 1 H s - 35 2.185645 3 H s 20 -0.739131 2 O px - 18 0.253422 2 O py 8 0.227560 1 H py - 40 0.183340 3 H py 1 -0.171867 1 H s + 21 2.677431 2 O py 2 -2.196297 1 H s + 34 2.196995 3 H s 3 -2.185052 1 H s + 35 2.185362 3 H s 20 -0.739097 2 O px + 18 0.253455 2 O py 8 0.227486 1 H py + 40 0.183287 3 H py 1 -0.171886 1 H s - Vector 13 Occ=0.000000D+00 E= 2.059495D-01 Symmetry=a' - MO Center= 1.6D-01, 6.8D-02, -7.1D-15, r^2= 4.9D+00 + Vector 13 Occ=0.000000D+00 E= 2.059459D-01 Symmetry=a' + MO Center= 1.6D-01, 6.8D-02, -3.4D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.724880 2 O s 2 -2.252152 1 H s - 34 -2.251328 3 H s 20 0.592611 2 O px - 7 0.559119 1 H px 3 -0.427904 1 H s - 35 -0.427895 3 H s 39 0.416103 3 H px - 40 0.394203 3 H py 17 0.217595 2 O px + 13 4.725042 2 O s 2 -2.252167 1 H s + 34 -2.251432 3 H s 20 0.592599 2 O px + 7 0.559105 1 H px 3 -0.427929 1 H s + 35 -0.427919 3 H s 39 0.416074 3 H px + 40 0.394167 3 H py 17 0.217603 2 O px - Vector 14 Occ=0.000000D+00 E= 2.580802D-01 Symmetry=a" - MO Center= 4.9D-01, 1.6D-01, -7.5D-15, r^2= 3.8D+00 + Vector 14 Occ=0.000000D+00 E= 2.580790D-01 Symmetry=a" + MO Center= 4.9D-01, 1.6D-01, -4.9D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.092512 1 H pz 41 -1.093013 3 H pz - 29 -0.069089 2 O d -1 24 0.034543 2 O d -1 + 9 1.092534 1 H pz 41 -1.092978 3 H pz + 29 -0.069094 2 O d -1 24 0.034544 2 O d -1 - Vector 15 Occ=0.000000D+00 E= 2.691905D-01 Symmetry=a' - MO Center= 9.8D-03, 2.6D-02, -2.9D-18, r^2= 5.2D+00 + Vector 15 Occ=0.000000D+00 E= 2.691989D-01 Symmetry=a' + MO Center= 9.9D-03, 2.7D-02, -1.7D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.638721 2 O s 2 -2.324116 1 H s - 34 -2.323241 3 H s 20 1.918470 2 O px - 7 -0.699935 1 H px 17 0.640528 2 O px - 40 -0.553097 3 H py 21 0.529669 2 O py - 39 -0.484830 3 H px 3 -0.387843 1 H s + 13 4.638580 2 O s 2 -2.324027 1 H s + 34 -2.323246 3 H s 20 1.918456 2 O px + 7 -0.700009 1 H px 17 0.640539 2 O px + 40 -0.553120 3 H py 21 0.529641 2 O py + 39 -0.484908 3 H px 3 -0.387809 1 H s - Vector 16 Occ=0.000000D+00 E= 2.981192D-01 Symmetry=a" - MO Center= 3.0D-01, 1.1D-01, 6.4D-16, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.981262D-01 Symmetry=a" + MO Center= 3.0D-01, 1.1D-01, 9.1D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.280710 2 O pz 9 -1.162036 1 H pz - 41 -1.161296 3 H pz 19 0.557165 2 O pz - 16 0.165464 2 O pz + 22 1.280738 2 O pz 9 -1.162025 1 H pz + 41 -1.161367 3 H pz 19 0.557189 2 O pz + 16 0.165470 2 O pz - Vector 17 Occ=0.000000D+00 E= 4.214890D-01 Symmetry=a' - MO Center= 3.9D-01, 1.3D-01, 5.2D-15, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.214873D-01 Symmetry=a' + MO Center= 3.9D-01, 1.3D-01, 3.8D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.226261 2 O py 40 -2.157364 3 H py - 7 1.694443 1 H px 8 -1.501155 1 H py - 3 -1.075439 1 H s 35 1.075394 3 H s - 39 -0.684615 3 H px 20 -0.614404 2 O px - 2 0.532841 1 H s 34 -0.533087 3 H s + 21 2.226368 2 O py 40 -2.157329 3 H py + 7 1.694401 1 H px 8 -1.501092 1 H py + 3 -1.075478 1 H s 35 1.075438 3 H s + 39 -0.684616 3 H px 20 -0.614433 2 O px + 2 0.532636 1 H s 34 -0.532857 3 H s - Vector 18 Occ=0.000000D+00 E= 4.755870D-01 Symmetry=a' - MO Center= 6.5D-01, 2.0D-01, -3.5D-16, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 4.755920D-01 Symmetry=a' + MO Center= 6.5D-01, 2.0D-01, -2.0D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.046280 2 O s 34 -2.693119 3 H s - 2 -2.676300 1 H s 12 2.380194 2 O s - 8 1.532090 1 H py 39 1.442522 3 H px - 40 -0.934364 3 H py 7 0.757478 1 H px - 35 -0.600104 3 H s 3 -0.595934 1 H s + 13 5.046421 2 O s 34 -2.692308 3 H s + 2 -2.677314 1 H s 12 2.380253 2 O s + 8 1.532654 1 H py 39 1.442151 3 H px + 40 -0.933996 3 H py 7 0.757524 1 H px + 35 -0.599882 3 H s 3 -0.596163 1 H s - Vector 19 Occ=0.000000D+00 E= 4.956346D-01 Symmetry=a' - MO Center= 5.2D-01, 1.7D-01, 3.3D-15, r^2= 4.9D+00 + Vector 19 Occ=0.000000D+00 E= 4.956390D-01 Symmetry=a' + MO Center= 5.2D-01, 1.7D-01, 3.0D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.237031 1 H s 34 -6.225446 3 H s - 8 -3.228247 1 H py 40 -2.479148 3 H py - 39 2.134274 3 H px 21 -1.504805 2 O py - 3 1.347019 1 H s 35 -1.344812 3 H s - 18 -1.193798 2 O py 7 -0.563488 1 H px + 2 6.236829 1 H s 34 -6.226492 3 H s + 8 -3.228048 1 H py 40 -2.479405 3 H py + 39 2.134586 3 H px 21 -1.505001 2 O py + 3 1.346959 1 H s 35 -1.344990 3 H s + 18 -1.193856 2 O py 7 -0.563316 1 H px - Vector 20 Occ=0.000000D+00 E= 5.875739D-01 Symmetry=a' - MO Center= 3.4D-02, 3.3D-02, -5.6D-15, r^2= 4.0D+00 + Vector 20 Occ=0.000000D+00 E= 5.875816D-01 Symmetry=a' + MO Center= 3.4D-02, 3.3D-02, -1.2D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.156736 1 H s 34 -6.159029 3 H s - 21 -2.195204 2 O py 8 -1.814268 1 H py - 40 -1.495439 3 H py 39 1.036598 3 H px - 18 -0.943698 2 O py 3 0.794104 1 H s - 35 -0.794377 3 H s 20 0.606147 2 O px + 2 6.156231 1 H s 34 -6.158273 3 H s + 21 -2.195141 2 O py 8 -1.813998 1 H py + 40 -1.495154 3 H py 39 1.036307 3 H px + 18 -0.943610 2 O py 3 0.794046 1 H s + 35 -0.794290 3 H s 20 0.606094 2 O px - Vector 21 Occ=0.000000D+00 E= 7.039076D-01 Symmetry=a' - MO Center= 2.7D-01, 9.7D-02, 1.2D-15, r^2= 3.1D+00 + Vector 21 Occ=0.000000D+00 E= 7.038995D-01 Symmetry=a' + MO Center= 2.7D-01, 9.7D-02, -1.9D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.976805 2 O s 2 -3.981839 1 H s - 34 -3.982467 3 H s 20 1.436878 2 O px - 12 1.302746 2 O s 30 -0.609027 2 O d 0 - 1 0.562994 1 H s 33 0.562898 3 H s - 39 0.528677 3 H px 8 0.438502 1 H py + 13 5.976799 2 O s 2 -3.981858 1 H s + 34 -3.982426 3 H s 20 1.436774 2 O px + 12 1.302751 2 O s 30 -0.608996 2 O d 0 + 1 0.562986 1 H s 33 0.562901 3 H s + 39 0.528643 3 H px 8 0.438548 1 H py - Vector 22 Occ=0.000000D+00 E= 8.691303D-01 Symmetry=a" - MO Center= -4.0D-01, -8.5D-02, 2.1D-15, r^2= 2.0D+00 + Vector 22 Occ=0.000000D+00 E= 8.691255D-01 Symmetry=a" + MO Center= -4.0D-01, -8.5D-02, 2.0D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.040628 2 O d 1 22 -0.798068 2 O pz - 9 0.588391 1 H pz 41 0.588401 3 H pz - 29 -0.287075 2 O d -1 16 -0.253322 2 O pz - 19 0.075889 2 O pz + 31 1.040621 2 O d 1 22 -0.798067 2 O pz + 9 0.588392 1 H pz 41 0.588400 3 H pz + 29 -0.287085 2 O d -1 16 -0.253324 2 O pz + 19 0.075881 2 O pz - Vector 23 Occ=0.000000D+00 E= 8.807365D-01 Symmetry=a' - MO Center= -3.9D-01, -8.3D-02, -2.4D-15, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 8.807311D-01 Symmetry=a' + MO Center= -3.9D-01, -8.3D-02, -1.9D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.109422 2 O s 32 -0.818680 2 O d 2 - 2 -0.763518 1 H s 34 -0.763765 3 H s - 7 0.702456 1 H px 39 0.684105 3 H px - 12 0.623798 2 O s 30 0.534139 2 O d 0 - 20 -0.502370 2 O px 28 -0.489009 2 O d -2 + 13 1.109430 2 O s 32 -0.818611 2 O d 2 + 2 -0.763555 1 H s 34 -0.763774 3 H s + 7 0.702434 1 H px 39 0.684119 3 H px + 12 0.623870 2 O s 30 0.534235 2 O d 0 + 20 -0.502399 2 O px 28 -0.488980 2 O d -2 - Vector 24 Occ=0.000000D+00 E= 9.143389D-01 Symmetry=a" - MO Center= 3.6D-02, 3.4D-02, 5.8D-17, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 9.143401D-01 Symmetry=a" + MO Center= 3.6D-02, 3.4D-02, -1.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.160462 2 O d -1 9 -0.785147 1 H pz - 41 0.785069 3 H pz 31 0.320166 2 O d 1 - 6 0.052290 1 H pz 38 -0.052325 3 H pz + 29 1.160465 2 O d -1 9 -0.785148 1 H pz + 41 0.785079 3 H pz 31 0.320177 2 O d 1 + 6 0.052291 1 H pz 38 -0.052322 3 H pz - Vector 25 Occ=0.000000D+00 E= 1.014798D+00 Symmetry=a' - MO Center= 1.4D-01, 6.3D-02, -2.2D-16, r^2= 2.1D+00 + Vector 25 Occ=0.000000D+00 E= 1.014819D+00 Symmetry=a' + MO Center= 1.4D-01, 6.3D-02, -6.5D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.569021 2 O s 2 -2.551486 1 H s - 34 -2.550889 3 H s 12 1.499571 2 O s - 17 1.189801 2 O px 20 0.763537 2 O px - 8 0.741891 1 H py 40 -0.690992 3 H py - 32 0.599223 2 O d 2 14 -0.538887 2 O px + 13 3.569044 2 O s 2 -2.551468 1 H s + 34 -2.550933 3 H s 12 1.499546 2 O s + 17 1.189804 2 O px 20 0.763608 2 O px + 8 0.741862 1 H py 40 -0.691055 3 H py + 32 0.599311 2 O d 2 14 -0.538887 2 O px - Vector 26 Occ=0.000000D+00 E= 1.144515D+00 Symmetry=a" - MO Center= 2.2D-01, 8.4D-02, 9.8D-16, r^2= 1.6D+00 + Vector 26 Occ=0.000000D+00 E= 1.144524D+00 Symmetry=a" + MO Center= 2.2D-01, 8.4D-02, 7.8D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.617427 2 O pz 16 -0.945572 2 O pz - 9 -0.634351 1 H pz 41 -0.634015 3 H pz - 31 -0.429873 2 O d 1 22 0.170009 2 O pz - 29 0.118824 2 O d -1 + 19 1.617463 2 O pz 16 -0.945573 2 O pz + 9 -0.634364 1 H pz 41 -0.634064 3 H pz + 31 -0.429889 2 O d 1 22 0.170042 2 O pz + 29 0.118809 2 O d -1 - Vector 27 Occ=0.000000D+00 E= 1.175250D+00 Symmetry=a' - MO Center= -2.6D-01, -4.7D-02, 4.5D-15, r^2= 2.1D+00 + Vector 27 Occ=0.000000D+00 E= 1.175260D+00 Symmetry=a' + MO Center= -2.6D-01, -4.7D-02, 5.5D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.758181 1 H s 34 -4.755460 3 H s - 18 -1.945769 2 O py 8 -1.640478 1 H py - 39 1.499947 3 H px 21 -1.079269 2 O py - 40 -1.014613 3 H py 7 -0.767145 1 H px - 28 0.678249 2 O d -2 15 0.573219 2 O py + 2 4.758188 1 H s 34 -4.755755 3 H s + 18 -1.945809 2 O py 8 -1.640464 1 H py + 39 1.499991 3 H px 21 -1.079444 2 O py + 40 -1.014591 3 H py 7 -0.767205 1 H px + 28 0.678241 2 O d -2 15 0.573202 2 O py - Vector 28 Occ=0.000000D+00 E= 1.261486D+00 Symmetry=a' - MO Center= -2.3D-01, -4.0D-02, -1.8D-15, r^2= 1.8D+00 + Vector 28 Occ=0.000000D+00 E= 1.261487D+00 Symmetry=a' + MO Center= -2.3D-01, -4.0D-02, -3.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.588705 2 O s 17 1.529354 2 O px - 1 -0.867038 1 H s 33 -0.866328 3 H s - 30 -0.769430 2 O d 0 14 -0.631529 2 O px - 11 0.516463 2 O s 12 -0.427328 2 O s - 18 0.420447 2 O py 34 -0.380349 3 H s + 13 1.588623 2 O s 17 1.529310 2 O px + 1 -0.867014 1 H s 33 -0.866378 3 H s + 30 -0.769440 2 O d 0 14 -0.631516 2 O px + 11 0.516453 2 O s 12 -0.427339 2 O s + 18 0.420607 2 O py 34 -0.379861 3 H s - Vector 29 Occ=0.000000D+00 E= 1.679550D+00 Symmetry=a' - MO Center= 3.0D-01, 1.1D-01, -6.0D-16, r^2= 1.8D+00 + Vector 29 Occ=0.000000D+00 E= 1.679553D+00 Symmetry=a' + MO Center= 3.0D-01, 1.1D-01, -2.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.048361 2 O py 2 -0.877217 1 H s - 34 0.877051 3 H s 18 0.787898 2 O py - 7 0.770036 1 H px 4 -0.759280 1 H px - 37 0.647247 3 H py 39 -0.576225 3 H px - 28 0.566891 2 O d -2 40 -0.536870 3 H py + 21 1.048309 2 O py 2 -0.876867 1 H s + 34 0.876719 3 H s 18 0.787662 2 O py + 7 0.769960 1 H px 4 -0.759324 1 H px + 37 0.647256 3 H py 39 -0.576078 3 H px + 28 0.566873 2 O d -2 40 -0.536972 3 H py - Vector 30 Occ=0.000000D+00 E= 1.692364D+00 Symmetry=a" - MO Center= 2.6D-01, 9.5D-02, 8.5D-17, r^2= 1.5D+00 + Vector 30 Occ=0.000000D+00 E= 1.692382D+00 Symmetry=a" + MO Center= 2.6D-01, 9.5D-02, -1.3D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.939772 1 H pz 38 -0.940643 3 H pz - 29 -0.837587 2 O d -1 31 -0.231386 2 O d 1 - 9 -0.098295 1 H pz 41 0.098522 3 H pz - 24 0.070936 2 O d -1 + 6 0.939835 1 H pz 38 -0.940611 3 H pz + 29 -0.837647 2 O d -1 31 -0.231377 2 O d 1 + 9 -0.098279 1 H pz 41 0.098482 3 H pz + 24 0.070937 2 O d -1 - Vector 31 Occ=0.000000D+00 E= 1.791327D+00 Symmetry=a" - MO Center= 4.0D-01, 1.4D-01, 1.8D-16, r^2= 1.4D+00 + Vector 31 Occ=0.000000D+00 E= 1.791322D+00 Symmetry=a" + MO Center= 4.0D-01, 1.4D-01, 1.2D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.990117 1 H pz 38 0.989078 3 H pz - 19 -0.791786 2 O pz 31 0.686660 2 O d 1 - 29 -0.190053 2 O d -1 22 0.178070 2 O pz - 9 -0.086920 1 H pz 41 -0.086999 3 H pz - 26 -0.061752 2 O d 1 + 6 0.990059 1 H pz 38 0.989133 3 H pz + 19 -0.791776 2 O pz 31 0.686642 2 O d 1 + 29 -0.189988 2 O d -1 22 0.178081 2 O pz + 9 -0.086934 1 H pz 41 -0.087005 3 H pz + 26 -0.061751 2 O d 1 - Vector 32 Occ=0.000000D+00 E= 2.046159D+00 Symmetry=a' - MO Center= 2.1D-01, 8.1D-02, 8.2D-18, r^2= 1.6D+00 + Vector 32 Occ=0.000000D+00 E= 2.046208D+00 Symmetry=a' + MO Center= 2.1D-01, 8.1D-02, 5.7D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.781161 2 O s 13 1.378514 2 O s - 32 -1.254135 2 O d 2 2 -1.108342 1 H s - 34 -1.112479 3 H s 4 1.065793 1 H px - 37 0.875611 3 H py 28 -0.749975 2 O d -2 - 36 0.718086 3 H px 11 -0.699126 2 O s + 12 1.780958 2 O s 13 1.378326 2 O s + 32 -1.254240 2 O d 2 2 -1.108397 1 H s + 34 -1.112085 3 H s 4 1.065856 1 H px + 37 0.875560 3 H py 28 -0.749965 2 O d -2 + 36 0.718222 3 H px 11 -0.698979 2 O s - Vector 33 Occ=0.000000D+00 E= 2.064228D+00 Symmetry=a' - MO Center= 3.6D-01, 1.2D-01, 2.2D-16, r^2= 1.4D+00 + Vector 33 Occ=0.000000D+00 E= 2.064249D+00 Symmetry=a' + MO Center= 3.6D-01, 1.2D-01, 7.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.286814 1 H s 34 -2.286324 3 H s - 18 -1.592524 2 O py 8 -1.247801 1 H py - 40 -0.958920 3 H py 15 0.867046 2 O py - 39 0.830021 3 H px 5 0.768214 1 H py - 37 0.631713 3 H py 1 0.506728 1 H s + 2 2.287083 1 H s 34 -2.286650 3 H s + 18 -1.592831 2 O py 8 -1.247931 1 H py + 40 -0.958923 3 H py 15 0.867104 2 O py + 39 0.830047 3 H px 5 0.768218 1 H py + 37 0.631715 3 H py 1 0.506859 1 H s - Vector 34 Occ=0.000000D+00 E= 2.203210D+00 Symmetry=a' - MO Center= 4.0D-01, 1.4D-01, 3.2D-17, r^2= 1.4D+00 + Vector 34 Occ=0.000000D+00 E= 2.203232D+00 Symmetry=a' + MO Center= 4.0D-01, 1.4D-01, 3.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.743588 2 O s 11 -1.507310 2 O s - 13 1.147653 2 O s 2 -0.811264 1 H s - 34 -0.799238 3 H s 36 -0.726366 3 H px - 8 0.661786 1 H py 10 -0.663250 2 O s - 5 -0.618007 1 H py 39 0.597729 3 H px + 12 1.743993 2 O s 11 -1.507467 2 O s + 13 1.148023 2 O s 2 -0.810908 1 H s + 34 -0.800159 3 H s 36 -0.726311 3 H px + 8 0.661593 1 H py 10 -0.663330 2 O s + 5 -0.617943 1 H py 39 0.597984 3 H px - Vector 35 Occ=0.000000D+00 E= 2.334100D+00 Symmetry=a' - MO Center= 2.1D-01, 8.1D-02, 3.1D-16, r^2= 1.7D+00 + Vector 35 Occ=0.000000D+00 E= 2.334106D+00 Symmetry=a' + MO Center= 2.1D-01, 8.1D-02, 4.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.672391 1 H s 34 -4.671970 3 H s - 18 -3.777963 2 O py 1 2.194543 1 H s - 33 -2.193984 3 H s 28 -1.740971 2 O d -2 - 8 -1.534421 1 H py 21 -1.199147 2 O py - 40 -1.176288 3 H py 17 1.042708 2 O px + 2 4.672216 1 H s 34 -4.671834 3 H s + 18 -3.777935 2 O py 1 2.194525 1 H s + 33 -2.194023 3 H s 28 -1.740934 2 O d -2 + 8 -1.534359 1 H py 21 -1.199161 2 O py + 40 -1.176200 3 H py 17 1.042690 2 O px - Vector 36 Occ=0.000000D+00 E= 2.585973D+00 Symmetry=a' - MO Center= 1.3D-01, 6.0D-02, 1.3D-16, r^2= 1.7D+00 + Vector 36 Occ=0.000000D+00 E= 2.585943D+00 Symmetry=a' + MO Center= 1.3D-01, 6.0D-02, 1.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.737866 2 O s 13 4.548841 2 O s - 2 -3.283944 1 H s 34 -3.284400 3 H s - 17 2.335350 2 O px 1 -1.642175 1 H s - 33 -1.642308 3 H s 11 -1.474914 2 O s - 30 -1.012421 2 O d 0 5 0.912902 1 H py + 12 5.737900 2 O s 13 4.548895 2 O s + 2 -3.284019 1 H s 34 -3.284433 3 H s + 17 2.335201 2 O px 1 -1.642166 1 H s + 33 -1.642288 3 H s 11 -1.474844 2 O s + 30 -1.012377 2 O d 0 5 0.912918 1 H py - Vector 37 Occ=0.000000D+00 E= 3.175575D+00 Symmetry=a" - MO Center= -1.2D-01, -1.0D-02, 7.7D-16, r^2= 7.6D-01 + Vector 37 Occ=0.000000D+00 E= 3.175573D+00 Symmetry=a" + MO Center= -1.2D-01, -1.0D-02, 7.3D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.150674 2 O d 1 31 -0.669787 2 O d 1 - 22 0.326007 2 O pz 9 -0.315691 1 H pz - 24 -0.316525 2 O d -1 41 -0.316164 3 H pz - 29 0.184192 2 O d -1 19 0.172182 2 O pz - 6 0.105772 1 H pz 38 0.105875 3 H pz + 26 1.150645 2 O d 1 31 -0.669761 2 O d 1 + 22 0.326011 2 O pz 9 -0.315720 1 H pz + 24 -0.316629 2 O d -1 41 -0.316142 3 H pz + 29 0.184256 2 O d -1 19 0.172183 2 O pz + 6 0.105784 1 H pz 38 0.105875 3 H pz - Vector 38 Occ=0.000000D+00 E= 3.187306D+00 Symmetry=a' - MO Center= -1.2D-01, -9.0D-03, -8.0D-16, r^2= 7.8D-01 + Vector 38 Occ=0.000000D+00 E= 3.187307D+00 Symmetry=a' + MO Center= -1.2D-01, -9.0D-03, -8.1D-16, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.950719 2 O d 2 12 0.634261 2 O s - 23 0.567918 2 O d -2 32 -0.541218 2 O d 2 - 25 -0.461168 2 O d 0 7 0.330148 1 H px - 28 -0.323398 2 O d -2 39 0.306284 3 H px - 13 0.275804 2 O s 20 -0.236056 2 O px + 27 0.950666 2 O d 2 12 0.634325 2 O s + 23 0.567896 2 O d -2 32 -0.541182 2 O d 2 + 25 -0.461298 2 O d 0 7 0.330141 1 H px + 28 -0.323372 2 O d -2 39 0.306290 3 H px + 13 0.275745 2 O s 20 -0.236085 2 O px - Vector 39 Occ=0.000000D+00 E= 3.199756D+00 Symmetry=a" - MO Center= -7.5D-02, 3.1D-03, 2.2D-16, r^2= 7.6D-01 + Vector 39 Occ=0.000000D+00 E= 3.199761D+00 Symmetry=a" + MO Center= -7.5D-02, 3.1D-03, 2.6D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.161817 2 O d -1 29 -0.696938 2 O d -1 - 9 0.340256 1 H pz 41 -0.339684 3 H pz - 26 0.319596 2 O d 1 31 -0.191777 2 O d 1 - 6 -0.125862 1 H pz 38 0.125547 3 H pz + 24 1.161790 2 O d -1 29 -0.696918 2 O d -1 + 9 0.340229 1 H pz 41 -0.339719 3 H pz + 26 0.319701 2 O d 1 31 -0.191832 2 O d 1 + 6 -0.125856 1 H pz 38 0.125575 3 H pz - Vector 40 Occ=0.000000D+00 E= 3.499914D+00 Symmetry=a' - MO Center= 4.7D-03, 2.5D-02, 1.4D-16, r^2= 8.9D-01 + Vector 40 Occ=0.000000D+00 E= 3.499949D+00 Symmetry=a' + MO Center= 4.7D-03, 2.5D-02, 1.6D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.622595 2 O s 13 1.700372 2 O s - 17 1.440664 2 O px 2 -1.382804 1 H s - 34 -1.383510 3 H s 1 -1.264984 1 H s - 33 -1.265719 3 H s 25 -1.094247 2 O d 0 - 5 0.817762 1 H py 36 0.648224 3 H px + 12 3.622628 2 O s 13 1.700414 2 O s + 17 1.440586 2 O px 2 -1.382872 1 H s + 34 -1.383503 3 H s 1 -1.265058 1 H s + 33 -1.265715 3 H s 25 -1.094206 2 O d 0 + 5 0.817828 1 H py 36 0.648213 3 H px - Vector 41 Occ=0.000000D+00 E= 3.762759D+00 Symmetry=a' + Vector 41 Occ=0.000000D+00 E= 3.762778D+00 Symmetry=a' MO Center= -3.0D-02, 1.6D-02, -1.5D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.448442 1 H s 34 -2.445605 3 H s - 18 -2.323259 2 O py 1 1.479853 1 H s - 33 -1.477253 3 H s 23 -1.137532 2 O d -2 - 8 -0.812807 1 H py 5 -0.804501 1 H py - 36 0.739341 3 H px 39 0.737462 3 H px + 2 2.448480 1 H s 34 -2.445942 3 H s + 18 -2.323395 2 O py 1 1.479816 1 H s + 33 -1.477490 3 H s 23 -1.137543 2 O d -2 + 8 -0.812814 1 H py 5 -0.804465 1 H py + 36 0.739371 3 H px 39 0.737548 3 H px center of mass -------------- - x = -0.08966734 y = 0.02021482 z = 0.00000000 + x = -0.08963072 y = 0.02021355 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.020023828628 0.479152186669 0.000000000000 - 0.479152186669 2.418056130006 0.000000000000 - 0.000000000000 0.000000000000 6.438079958633 + 4.020118502709 0.479194859814 0.000000000000 + 0.479194859814 2.417798113829 0.000000000000 + 0.000000000000 0.000000000000 6.437916616538 Multipole analysis of the density --------------------------------- @@ -4655,23 +4651,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.684840 0.310995 0.310995 0.062851 - 1 0 1 0 0.188861 -0.138962 -0.138962 0.466784 + 1 1 0 0 0.684818 0.310829 0.310829 0.063159 + 1 0 1 0 0.188868 -0.138953 -0.138953 0.466774 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -4.738479 -3.464555 -3.464555 2.190632 - 2 1 1 0 -0.330502 0.099825 0.099825 -0.530153 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -3.512660 -3.753680 -3.753680 3.994699 + 2 2 0 0 -4.738501 -3.464453 -3.464453 2.190405 + 2 1 1 0 -0.330531 0.099823 0.099823 -0.530178 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.512559 -3.753675 -3.753675 3.994792 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -5.861522 -2.930761 -2.930761 0.000000 + 2 0 0 2 -5.861501 -2.930750 -2.930750 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values Line search: - step= 1.00 grad=-2.3D-06 hess= 9.0D-07 energy= -76.433119 mode=accept - new step= 1.00 predicted energy= -76.433119 + step= 1.00 grad=-2.4D-06 hess= 9.2D-07 energy= -76.433121 mode=accept + new step= 1.00 predicted energy= -76.433121 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -4688,9 +4684,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.26239614 0.88403699 0.00000000 - 2 O 8.0000 -0.11196222 -0.00709523 0.00000000 - 3 H 1.0000 0.66656092 -0.58026346 0.00000000 + 1 H 1.0000 0.26238471 0.88404615 0.00000000 + 2 O 8.0000 -0.11193894 -0.00709604 0.00000000 + 3 H 1.0000 0.66654906 -0.58027181 0.00000000 Atomic Mass ----------- @@ -4699,13 +4695,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1071743499 + Effective nuclear repulsion energy (a.u.) 9.1072977577 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0628508960 0.4667843516 0.0000000000 + 0.0631589200 0.4667737134 0.0000000000 Symmetry information -------------------- @@ -4746,7 +4742,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -76.433118600894 + Total DFT energy = -76.433120777115 General Information @@ -4760,7 +4756,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -4782,7 +4778,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -4800,7 +4796,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -4831,22 +4827,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 H 0.495857 1.670588 0.000000 -0.000006 0.000108 0.000000 - 2 O -0.211578 -0.013408 0.000000 -0.000203 0.000102 0.000000 - 3 H 1.259617 -1.096539 0.000000 0.000209 -0.000210 0.000000 + 1 H 0.495835 1.670605 0.000000 -0.000001 0.000123 0.000000 + 2 O -0.211534 -0.013410 0.000000 -0.000204 0.000086 0.000000 + 3 H 1.259595 -1.096555 0.000000 0.000205 -0.000209 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.05 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.43311860 -1.4D-06 0.00029 0.00018 0.00049 0.00097 2.4 +@ 3 -76.43312078 -1.4D-06 0.00029 0.00018 0.00048 0.00093 1.4 ok ok ok ok @@ -4858,9 +4854,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch r2 2 1 0.96657 0.00010 - 2 Stretch r3 3 2 0.96676 0.00029 - 3 Bend a3 3 2 1 103.57450 0.00004 + 1 Stretch r2 2 1 0.96657 0.00011 + 2 Stretch r3 3 2 0.96673 0.00029 + 3 Bend a3 3 2 1 103.57822 0.00005 ---------------------- @@ -4870,7 +4866,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.43311860 -1.4D-06 0.00029 0.00018 0.00049 0.00097 2.4 +@ 3 -76.43312078 -1.4D-06 0.00029 0.00018 0.00048 0.00093 1.4 ok ok ok ok @@ -4882,9 +4878,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch r2 2 1 0.96657 0.00010 - 2 Stretch r3 3 2 0.96676 0.00029 - 3 Bend a3 3 2 1 103.57450 0.00004 + 1 Stretch r2 2 1 0.96657 0.00011 + 2 Stretch r3 3 2 0.96673 0.00029 + 3 Bend a3 3 2 1 103.57822 0.00005 @@ -4895,9 +4891,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.26239614 0.88403699 0.00000000 - 2 O 8.0000 -0.11196222 -0.00709523 0.00000000 - 3 H 1.0000 0.66656092 -0.58026346 0.00000000 + 1 H 1.0000 0.26238471 0.88404615 0.00000000 + 2 O 8.0000 -0.11193894 -0.00709604 0.00000000 + 3 H 1.0000 0.66654906 -0.58027181 0.00000000 Atomic Mass ----------- @@ -4906,13 +4902,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1071743499 + Effective nuclear repulsion energy (a.u.) 9.1072977577 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0628508960 0.4667843516 0.0000000000 + 0.0631589200 0.4667737134 0.0000000000 Symmetry information -------------------- @@ -4940,16 +4936,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch r2 2 1 0.96657 0.00287 - 2 Stretch r3 3 2 0.96676 0.09396 - 3 Bend a3 3 2 1 103.57450 8.50450 + 2 Stretch r3 3 2 0.96673 0.09393 + 3 Bend a3 3 2 1 103.57822 8.50822 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 O | 1 H | 1.82656 | 0.96657 - 3 H | 2 O | 1.82691 | 0.96676 + 2 O | 1 H | 1.82655 | 0.96657 + 3 H | 2 O | 1.82686 | 0.96673 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== @@ -4961,7 +4957,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 1 H | 2 O | 3 H | 103.57 + 1 H | 2 O | 3 H | 103.58 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== @@ -4969,7 +4965,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 1.6s wall: 1.9s + Task times cpu: 1.1s wall: 1.1s NWChem Input Module @@ -4986,6 +4982,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 NWChem Analytic Hessian ----------------------- + ncent_ecp + ncent_ecp + ncent_ecp + ncent_ecp + NO ECPs here 566 + HESS GRID fine + NO ECPs here 566 + HESS GRID fine + NO ECPs here 566 + HESS GRID fine + NO ECPs here 566 + HESS GRID fine NWChem DFT Module ----------------- @@ -5017,7 +5025,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -5057,7 +5065,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -5072,65 +5080,64 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004549559 - DFT-D3 Model - s8 scale factor : -0.000004549261 - sr6 scale factor : - Loading old vectors from job with title : H2O - Time after variat. SCF: 2.4 - Time prior to 1st pass: 2.4 - - Integral file = ./dft_bsse.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 57352 - No. of bits per label = 8 No. of bits per value = 64 - + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 + Local filesystem for scratch_dir #quartets = 1.814D+04 #integrals = 1.948D+05 #direct = 0.0% #cached =100.0% + Integral file = ./dft_bsse.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 5 Max. records in file = 590462 + No. of bits per label = 8 No. of bits per value = 64 + + File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 305860 + Max. records in memory = 12 Max. recs in file = 3148880 - Grid integrated density: 10.000000085241 + Grid integrated density: 10.000000085111 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.59 12592960 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 25.74 25737026 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4331059721 -8.55D+01 6.76D-06 9.17D-08 2.6 - Grid integrated density: 10.000000085295 + d= 0,ls=0.0,diis 1 -76.4331059794 -8.55D+01 6.94D-06 9.79D-08 1.5 + Grid integrated density: 10.000000085168 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4331059596 1.25D-08 5.13D-06 2.14D-07 2.7 + d= 0,ls=0.0,diis 2 -76.4331059661 1.33D-08 5.30D-06 2.28D-07 1.6 - Total DFT energy = -76.433105959636 - One electron energy = -122.757342013697 - Coulomb energy = 46.519292117039 - Exchange-Corr. energy = -9.302225863599 - Nuclear repulsion energy = 9.107174349883 + Total DFT energy = -76.433105966117 + One electron energy = -122.757533164645 + Coulomb energy = 46.519367968336 + Exchange-Corr. energy = -9.302233977996 + Nuclear repulsion energy = 9.107297757747 - Dispersion correction = -0.000004549261 + Dispersion correction = -0.000004549559 - Numeric. integr. density = 10.000000085295 + Numeric. integr. density = 10.000000085168 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -5138,407 +5145,407 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878426D+01 - MO Center= -1.1D-01, -7.1D-03, -1.2D-18, r^2= 1.5D-02 + MO Center= -1.1D-01, -7.1D-03, 9.1D-20, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004554 2 O s - Vector 2 Occ=2.000000D+00 E=-9.419638D-01 - MO Center= 8.5D-02, 4.7D-02, -1.9D-15, r^2= 4.9D-01 + Vector 2 Occ=2.000000D+00 E=-9.419674D-01 + MO Center= 8.5D-02, 4.7D-02, -6.8D-17, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.449462 2 O s 12 0.358321 2 O s - 1 0.217334 1 H s 33 0.217202 3 H s - 14 0.111660 2 O px 13 0.076421 2 O s - 5 -0.042704 1 H py 2 -0.036415 1 H s - 34 -0.036456 3 H s 36 -0.031117 3 H px + 11 0.449462 2 O s 12 0.358312 2 O s + 1 0.217332 1 H s 33 0.217213 3 H s + 14 0.111659 2 O px 13 0.076418 2 O s + 5 -0.042704 1 H py 2 -0.036416 1 H s + 34 -0.036452 3 H s 36 -0.031118 3 H px - Vector 3 Occ=2.000000D+00 E=-4.856885D-01 - MO Center= 9.7D-02, 5.0D-02, -1.9D-15, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.857004D-01 + MO Center= 9.7D-02, 5.0D-02, -2.6D-16, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.495969 2 O py 1 0.368036 1 H s - 33 -0.368006 3 H s 18 0.137718 2 O py - 14 -0.136822 2 O px 2 0.126676 1 H s - 34 -0.126659 3 H s 36 0.038847 3 H px - 28 -0.038648 2 O d -2 17 -0.038008 2 O px + 15 0.495967 2 O py 1 0.368043 1 H s + 33 -0.368015 3 H s 18 0.137703 2 O py + 14 -0.136827 2 O px 2 0.126679 1 H s + 34 -0.126663 3 H s 36 0.038846 3 H px + 28 -0.038650 2 O d -2 17 -0.038004 2 O px - Vector 4 Occ=2.000000D+00 E=-3.484747D-01 - MO Center= -1.7D-01, -2.2D-02, 1.6D-14, r^2= 7.6D-01 + Vector 4 Occ=2.000000D+00 E=-3.484689D-01 + MO Center= -1.7D-01, -2.2D-02, 1.2D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.528060 2 O px 12 -0.340662 2 O s - 17 0.273124 2 O px 1 0.216060 1 H s - 33 0.216084 3 H s 11 -0.175235 2 O s - 15 0.145692 2 O py 13 -0.106841 2 O s - 18 0.075345 2 O py 2 0.074296 1 H s + 14 0.528065 2 O px 12 -0.340658 2 O s + 17 0.273131 2 O px 1 0.216055 1 H s + 33 0.216076 3 H s 11 -0.175230 2 O s + 15 0.145698 2 O py 13 -0.106840 2 O s + 18 0.075350 2 O py 2 0.074295 1 H s - Vector 5 Occ=2.000000D+00 E=-2.663631D-01 - MO Center= -6.7D-02, 5.2D-03, -1.1D-14, r^2= 7.3D-01 + Vector 5 Occ=2.000000D+00 E=-2.663640D-01 + MO Center= -6.7D-02, 5.2D-03, -3.0D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631695 2 O pz 19 0.415059 2 O pz 22 0.099174 2 O pz 6 0.028439 1 H pz - 38 0.028432 3 H pz 9 0.027569 1 H pz + 38 0.028433 3 H pz 9 0.027569 1 H pz 41 0.027567 3 H pz - Vector 6 Occ=0.000000D+00 E=-3.680532D-02 - MO Center= 7.2D-01, 2.2D-01, -1.5D-12, r^2= 6.5D+00 + Vector 6 Occ=0.000000D+00 E=-3.680338D-02 + MO Center= 7.2D-01, 2.2D-01, 4.8D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.474757 1 H s 35 0.475140 3 H s - 12 -0.272282 2 O s 13 -0.268459 2 O s - 2 0.229691 1 H s 34 0.229887 3 H s - 14 -0.163989 2 O px 17 -0.141383 2 O px - 11 -0.139317 2 O s 1 0.070287 1 H s + 3 0.474788 1 H s 35 0.475131 3 H s + 12 -0.272286 2 O s 13 -0.268479 2 O s + 2 0.229702 1 H s 34 0.229878 3 H s + 14 -0.163975 2 O px 17 -0.141372 2 O px + 11 -0.139317 2 O s 1 0.070290 1 H s - Vector 7 Occ=0.000000D+00 E= 1.807803D-02 - MO Center= 7.0D-01, 2.2D-01, -4.0D-14, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.807870D-02 + MO Center= 7.0D-01, 2.2D-01, -3.9D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.207242 1 H s 35 -2.206885 3 H s - 2 0.392921 1 H s 34 -0.392849 3 H s - 21 -0.382093 2 O py 15 -0.190833 2 O py - 18 -0.179056 2 O py 20 0.105448 2 O px - 14 0.052677 2 O px 17 0.049413 2 O px + 3 2.207229 1 H s 35 -2.206909 3 H s + 2 0.392917 1 H s 34 -0.392852 3 H s + 21 -0.382099 2 O py 15 -0.190825 2 O py + 18 -0.179050 2 O py 20 0.105450 2 O px + 14 0.052673 2 O px 17 0.049412 2 O px - Vector 8 Occ=0.000000D+00 E= 8.998311D-02 - MO Center= -3.7D-01, -7.8D-02, -7.4D-12, r^2= 9.5D+00 + Vector 8 Occ=0.000000D+00 E= 8.998428D-02 + MO Center= -3.7D-01, -7.8D-02, 1.4D-14, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.038118 2 O s 20 1.310935 2 O px - 2 -0.998474 1 H s 34 -0.997808 3 H s - 3 -0.799121 1 H s 35 -0.800344 3 H s - 21 0.361760 2 O py 8 0.312377 1 H py - 39 0.266872 3 H px 14 -0.251216 2 O px + 13 3.038151 2 O s 20 1.310978 2 O px + 2 -0.998485 1 H s 34 -0.997889 3 H s + 3 -0.799162 1 H s 35 -0.800258 3 H s + 21 0.361775 2 O py 8 0.312385 1 H py + 39 0.266826 3 H px 14 -0.251207 2 O px - Vector 9 Occ=0.000000D+00 E= 1.060588D-01 - MO Center= -2.4D-01, -4.3D-02, 5.8D-12, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 1.060582D-01 + MO Center= -2.4D-01, -4.3D-02, -3.9D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.268421 2 O pz 19 -0.281387 2 O pz - 16 -0.252805 2 O pz 9 -0.138866 1 H pz - 41 -0.138733 3 H pz 31 -0.031602 2 O d 1 + 22 1.268438 2 O pz 19 -0.281377 2 O pz + 16 -0.252803 2 O pz 9 -0.138873 1 H pz + 41 -0.138755 3 H pz 31 -0.031604 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.172916D-01 - MO Center= 3.5D-01, 1.2D-01, 3.3D-12, r^2= 7.8D+00 + MO Center= 3.5D-01, 1.2D-01, 2.3D-14, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.160561 2 O s 20 -0.868402 2 O px - 35 -0.603010 3 H s 3 -0.597517 1 H s - 8 0.336219 1 H py 2 0.333729 1 H s - 34 0.334124 3 H s 39 0.307696 3 H px - 12 -0.268843 2 O s 21 -0.240421 2 O py + 13 1.160732 2 O s 20 -0.868356 2 O px + 35 -0.602758 3 H s 3 -0.597841 1 H s + 8 0.336304 1 H py 2 0.333678 1 H s + 34 0.334031 3 H s 39 0.307652 3 H px + 12 -0.268819 2 O s 21 -0.240329 2 O py - Vector 11 Occ=0.000000D+00 E= 1.317086D-01 - MO Center= 7.2D-01, 2.3D-01, 1.5D-14, r^2= 8.1D+00 + Vector 11 Occ=0.000000D+00 E= 1.317134D-01 + MO Center= 7.2D-01, 2.2D-01, -9.0D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.278403 1 H s 35 -2.276082 3 H s - 21 -0.820424 2 O py 39 0.587781 3 H px - 8 -0.551001 1 H py 7 -0.356943 1 H px - 15 0.339668 2 O py 40 -0.289264 3 H py - 20 0.226901 2 O px 2 0.211129 1 H s + 3 2.278493 1 H s 35 -2.276415 3 H s + 21 -0.820757 2 O py 39 0.587880 3 H px + 8 -0.550979 1 H py 7 -0.356920 1 H px + 15 0.339666 2 O py 40 -0.289327 3 H py + 20 0.226942 2 O px 2 0.211334 1 H s - Vector 12 Occ=0.000000D+00 E= 1.648654D-01 - MO Center= -4.7D-01, -1.1D-01, 1.9D-14, r^2= 8.0D+00 + Vector 12 Occ=0.000000D+00 E= 1.648673D-01 + MO Center= -4.7D-01, -1.1D-01, 2.0D-15, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.677452 2 O py 2 -2.196220 1 H s - 34 2.197091 3 H s 3 -2.185257 1 H s - 35 2.185616 3 H s 20 -0.739183 2 O px - 18 0.253424 2 O py 8 0.227564 1 H py - 40 0.183348 3 H py 1 -0.171864 1 H s + 21 2.677423 2 O py 2 -2.196266 1 H s + 34 2.197046 3 H s 3 -2.185053 1 H s + 35 2.185374 3 H s 20 -0.739147 2 O px + 18 0.253453 2 O py 8 0.227496 1 H py + 40 0.183298 3 H py 1 -0.171881 1 H s - Vector 13 Occ=0.000000D+00 E= 2.059489D-01 - MO Center= 1.6D-01, 6.8D-02, -7.4D-13, r^2= 4.9D+00 + Vector 13 Occ=0.000000D+00 E= 2.059455D-01 + MO Center= 1.6D-01, 6.8D-02, -8.8D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.724835 2 O s 2 -2.252161 1 H s - 34 -2.251288 3 H s 20 0.592606 2 O px - 7 0.559096 1 H px 3 -0.427866 1 H s - 35 -0.427916 3 H s 39 0.416113 3 H px - 40 0.394231 3 H py 17 0.217593 2 O px + 13 4.724994 2 O s 2 -2.252173 1 H s + 34 -2.251390 3 H s 20 0.592592 2 O px + 7 0.559084 1 H px 3 -0.427894 1 H s + 35 -0.427938 3 H s 39 0.416083 3 H px + 40 0.394194 3 H py 17 0.217600 2 O px - Vector 14 Occ=0.000000D+00 E= 2.580796D-01 - MO Center= 4.9D-01, 1.6D-01, 8.6D-15, r^2= 3.8D+00 + Vector 14 Occ=0.000000D+00 E= 2.580786D-01 + MO Center= 4.9D-01, 1.6D-01, 1.6D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.092440 1 H pz 41 -1.093085 3 H pz - 29 -0.069087 2 O d -1 24 0.034542 2 O d -1 + 9 1.092467 1 H pz 41 -1.093044 3 H pz + 29 -0.069093 2 O d -1 24 0.034543 2 O d -1 - Vector 15 Occ=0.000000D+00 E= 2.691904D-01 - MO Center= 9.8D-03, 2.7D-02, -4.5D-13, r^2= 5.2D+00 + Vector 15 Occ=0.000000D+00 E= 2.691991D-01 + MO Center= 9.9D-03, 2.7D-02, -1.7D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.638692 2 O s 2 -2.324178 1 H s - 34 -2.323179 3 H s 20 1.918456 2 O px - 7 -0.699922 1 H px 17 0.640524 2 O px - 40 -0.553096 3 H py 21 0.529737 2 O py - 39 -0.484854 3 H px 3 -0.387868 1 H s + 13 4.638549 2 O s 2 -2.324083 1 H s + 34 -2.323189 3 H s 20 1.918443 2 O px + 7 -0.699999 1 H px 17 0.640536 2 O px + 40 -0.553117 3 H py 21 0.529704 2 O py + 39 -0.484933 3 H px 3 -0.387831 1 H s - Vector 16 Occ=0.000000D+00 E= 2.981185D-01 - MO Center= 3.0D-01, 1.1D-01, 8.3D-13, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.981256D-01 + MO Center= 3.0D-01, 1.1D-01, 6.1D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.280714 2 O pz 9 -1.162102 1 H pz - 41 -1.161228 3 H pz 19 0.557160 2 O pz - 16 0.165465 2 O pz + 22 1.280742 2 O pz 9 -1.162086 1 H pz + 41 -1.161304 3 H pz 19 0.557184 2 O pz + 16 0.165472 2 O pz - Vector 17 Occ=0.000000D+00 E= 4.214892D-01 - MO Center= 3.9D-01, 1.3D-01, 5.0D-15, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.214877D-01 + MO Center= 3.9D-01, 1.3D-01, 1.4D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.226224 2 O py 40 -2.157390 3 H py - 7 1.694432 1 H px 8 -1.501252 1 H py - 3 -1.075384 1 H s 35 1.075361 3 H s - 39 -0.684582 3 H px 20 -0.614411 2 O px - 2 0.532991 1 H s 34 -0.533163 3 H s + 21 2.226328 2 O py 40 -2.157366 3 H py + 7 1.694389 1 H px 8 -1.501197 1 H py + 3 -1.075425 1 H s 35 1.075404 3 H s + 39 -0.684576 3 H px 20 -0.614438 2 O px + 2 0.532803 1 H s 34 -0.532956 3 H s - Vector 18 Occ=0.000000D+00 E= 4.755945D-01 - MO Center= 6.5D-01, 2.0D-01, -1.4D-13, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 4.756002D-01 + MO Center= 6.5D-01, 2.0D-01, -1.2D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.046389 2 O s 34 -2.694262 3 H s - 2 -2.675353 1 H s 12 2.380272 2 O s - 8 1.531531 1 H py 39 1.442885 3 H px - 40 -0.934834 3 H py 7 0.757406 1 H px - 35 -0.600319 3 H s 3 -0.595714 1 H s + 13 5.046543 2 O s 34 -2.693383 3 H s + 2 -2.676451 1 H s 12 2.380334 2 O s + 8 1.532138 1 H py 39 1.442489 3 H px + 40 -0.934434 3 H py 7 0.757456 1 H px + 35 -0.600083 3 H s 3 -0.595960 1 H s - Vector 19 Occ=0.000000D+00 E= 4.956390D-01 - MO Center= 5.2D-01, 1.7D-01, 1.3D-14, r^2= 4.9D+00 + Vector 19 Occ=0.000000D+00 E= 4.956439D-01 + MO Center= 5.2D-01, 1.7D-01, -2.0D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.237631 1 H s 34 -6.225044 3 H s - 8 -3.228514 1 H py 40 -2.478956 3 H py - 39 2.134050 3 H px 21 -1.504900 2 O py - 3 1.347132 1 H s 35 -1.344717 3 H s - 18 -1.193860 2 O py 7 -0.563670 1 H px + 2 6.237390 1 H s 34 -6.226122 3 H s + 8 -3.228291 1 H py 40 -2.479218 3 H py + 39 2.134383 3 H px 21 -1.505103 2 O py + 3 1.347072 1 H s 35 -1.344910 3 H s + 18 -1.193918 2 O py 7 -0.563493 1 H px - Vector 20 Occ=0.000000D+00 E= 5.875731D-01 - MO Center= 3.4D-02, 3.3D-02, -1.6D-14, r^2= 4.0D+00 + Vector 20 Occ=0.000000D+00 E= 5.875809D-01 + MO Center= 3.4D-02, 3.3D-02, -3.0D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.156498 1 H s 34 -6.159096 3 H s - 21 -2.195163 2 O py 8 -1.814201 1 H py - 40 -1.495432 3 H py 39 1.036594 3 H px - 18 -0.943672 2 O py 3 0.794068 1 H s - 35 -0.794372 3 H s 20 0.606193 2 O px + 2 6.156009 1 H s 34 -6.158336 3 H s + 21 -2.195105 2 O py 8 -1.813935 1 H py + 40 -1.495147 3 H py 39 1.036303 3 H px + 18 -0.943585 2 O py 3 0.794016 1 H s + 35 -0.794288 3 H s 20 0.606138 2 O px - Vector 21 Occ=0.000000D+00 E= 7.039066D-01 - MO Center= 2.7D-01, 9.7D-02, 8.1D-14, r^2= 3.1D+00 + Vector 21 Occ=0.000000D+00 E= 7.038987D-01 + MO Center= 2.7D-01, 9.7D-02, -3.2D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.976736 2 O s 2 -3.981891 1 H s - 34 -3.982329 3 H s 20 1.436858 2 O px - 12 1.302706 2 O s 30 -0.609029 2 O d 0 - 1 0.563002 1 H s 33 0.562893 3 H s - 39 0.528657 3 H px 8 0.438505 1 H py + 13 5.976729 2 O s 2 -3.981902 1 H s + 34 -3.982293 3 H s 20 1.436754 2 O px + 12 1.302710 2 O s 30 -0.608998 2 O d 0 + 1 0.562994 1 H s 33 0.562895 3 H s + 39 0.528623 3 H px 8 0.438549 1 H py - Vector 22 Occ=0.000000D+00 E= 8.691299D-01 - MO Center= -4.0D-01, -8.5D-02, 3.2D-13, r^2= 2.0D+00 + Vector 22 Occ=0.000000D+00 E= 8.691248D-01 + MO Center= -4.0D-01, -8.5D-02, 3.9D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.040621 2 O d 1 22 -0.798068 2 O pz - 9 0.588400 1 H pz 41 0.588388 3 H pz - 29 -0.287093 2 O d -1 16 -0.253325 2 O pz - 19 0.075896 2 O pz + 31 1.040614 2 O d 1 22 -0.798067 2 O pz + 9 0.588398 1 H pz 41 0.588387 3 H pz + 29 -0.287101 2 O d -1 16 -0.253327 2 O pz + 19 0.075890 2 O pz - Vector 23 Occ=0.000000D+00 E= 8.807374D-01 - MO Center= -3.9D-01, -8.3D-02, -1.8D-14, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 8.807316D-01 + MO Center= -3.9D-01, -8.3D-02, -2.6D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.109393 2 O s 32 -0.818677 2 O d 2 - 2 -0.763495 1 H s 34 -0.763753 3 H s - 7 0.702451 1 H px 39 0.684106 3 H px - 12 0.623785 2 O s 30 0.534141 2 O d 0 - 20 -0.502374 2 O px 28 -0.489011 2 O d -2 + 13 1.109408 2 O s 32 -0.818609 2 O d 2 + 2 -0.763536 1 H s 34 -0.763767 3 H s + 7 0.702429 1 H px 39 0.684120 3 H px + 12 0.623857 2 O s 30 0.534236 2 O d 0 + 20 -0.502402 2 O px 28 -0.488983 2 O d -2 - Vector 24 Occ=0.000000D+00 E= 9.143379D-01 - MO Center= 3.6D-02, 3.4D-02, -2.6D-15, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 9.143391D-01 + MO Center= 3.6D-02, 3.4D-02, -8.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.160456 2 O d -1 9 -0.785131 1 H pz - 41 0.785085 3 H pz 31 0.320182 2 O d 1 - 6 0.052288 1 H pz 38 -0.052329 3 H pz + 29 1.160460 2 O d -1 9 -0.785135 1 H pz + 41 0.785093 3 H pz 31 0.320192 2 O d 1 + 6 0.052289 1 H pz 38 -0.052326 3 H pz - Vector 25 Occ=0.000000D+00 E= 1.014799D+00 - MO Center= 1.4D-01, 6.3D-02, 1.0D-13, r^2= 2.1D+00 + Vector 25 Occ=0.000000D+00 E= 1.014821D+00 + MO Center= 1.4D-01, 6.3D-02, 3.3D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.568999 2 O s 2 -2.551523 1 H s - 34 -2.550792 3 H s 12 1.499486 2 O s - 17 1.189811 2 O px 20 0.763528 2 O px - 8 0.741884 1 H py 40 -0.690965 3 H py - 32 0.599213 2 O d 2 14 -0.538900 2 O px + 13 3.569016 2 O s 2 -2.551493 1 H s + 34 -2.550839 3 H s 12 1.499456 2 O s + 17 1.189813 2 O px 20 0.763599 2 O px + 8 0.741850 1 H py 40 -0.691028 3 H py + 32 0.599302 2 O d 2 14 -0.538900 2 O px - Vector 26 Occ=0.000000D+00 E= 1.144503D+00 - MO Center= 2.2D-01, 8.4D-02, -2.2D-14, r^2= 1.6D+00 + Vector 26 Occ=0.000000D+00 E= 1.144512D+00 + MO Center= 2.2D-01, 8.4D-02, 6.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.617429 2 O pz 16 -0.945568 2 O pz - 9 -0.634363 1 H pz 41 -0.634011 3 H pz - 31 -0.429871 2 O d 1 22 0.170012 2 O pz - 29 0.118839 2 O d -1 + 19 1.617465 2 O pz 16 -0.945569 2 O pz + 9 -0.634376 1 H pz 41 -0.634061 3 H pz + 31 -0.429888 2 O d 1 22 0.170045 2 O pz + 29 0.118822 2 O d -1 - Vector 27 Occ=0.000000D+00 E= 1.175256D+00 - MO Center= -2.6D-01, -4.7D-02, -1.0D-14, r^2= 2.1D+00 + Vector 27 Occ=0.000000D+00 E= 1.175266D+00 + MO Center= -2.6D-01, -4.7D-02, -9.7D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.758130 1 H s 34 -4.755406 3 H s - 18 -1.945756 2 O py 8 -1.640447 1 H py - 39 1.499936 3 H px 21 -1.079252 2 O py - 40 -1.014605 3 H py 7 -0.767126 1 H px - 28 0.678258 2 O d -2 15 0.573226 2 O py + 2 4.758134 1 H s 34 -4.755697 3 H s + 18 -1.945793 2 O py 8 -1.640433 1 H py + 39 1.499978 3 H px 21 -1.079426 2 O py + 40 -1.014582 3 H py 7 -0.767186 1 H px + 28 0.678249 2 O d -2 15 0.573208 2 O py - Vector 28 Occ=0.000000D+00 E= 1.261480D+00 - MO Center= -2.3D-01, -4.0D-02, -1.2D-13, r^2= 1.8D+00 + Vector 28 Occ=0.000000D+00 E= 1.261481D+00 + MO Center= -2.3D-01, -4.0D-02, -1.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.588646 2 O s 17 1.529346 2 O px - 1 -0.867050 1 H s 33 -0.866323 3 H s - 30 -0.769436 2 O d 0 14 -0.631524 2 O px - 11 0.516464 2 O s 12 -0.427361 2 O s - 18 0.420378 2 O py 34 -0.380452 3 H s + 13 1.588560 2 O s 17 1.529300 2 O px + 1 -0.867025 1 H s 33 -0.866374 3 H s + 30 -0.769446 2 O d 0 14 -0.631510 2 O px + 11 0.516455 2 O s 12 -0.427376 2 O s + 18 0.420543 2 O py 34 -0.379949 3 H s - Vector 29 Occ=0.000000D+00 E= 1.679548D+00 - MO Center= 3.0D-01, 1.1D-01, -2.4D-15, r^2= 1.8D+00 + Vector 29 Occ=0.000000D+00 E= 1.679552D+00 + MO Center= 3.0D-01, 1.1D-01, 2.8D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.048361 2 O py 2 -0.877221 1 H s - 34 0.877053 3 H s 18 0.787891 2 O py - 7 0.770042 1 H px 4 -0.759261 1 H px - 37 0.647265 3 H py 39 -0.576221 3 H px - 28 0.566872 2 O d -2 40 -0.536869 3 H py + 21 1.048311 2 O py 2 -0.876873 1 H s + 34 0.876723 3 H s 18 0.787657 2 O py + 7 0.769967 1 H px 4 -0.759307 1 H px + 37 0.647273 3 H py 39 -0.576076 3 H px + 28 0.566854 2 O d -2 40 -0.536971 3 H py - Vector 30 Occ=0.000000D+00 E= 1.692363D+00 - MO Center= 2.6D-01, 9.5D-02, 2.1D-15, r^2= 1.5D+00 + Vector 30 Occ=0.000000D+00 E= 1.692380D+00 + MO Center= 2.6D-01, 9.5D-02, -2.7D-14, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.939707 1 H pz 38 -0.940708 3 H pz - 29 -0.837574 2 O d -1 31 -0.231435 2 O d 1 - 9 -0.098290 1 H pz 41 0.098526 3 H pz - 24 0.070934 2 O d -1 + 6 0.939775 1 H pz 38 -0.940672 3 H pz + 29 -0.837636 2 O d -1 31 -0.231423 2 O d 1 + 9 -0.098275 1 H pz 41 0.098486 3 H pz + 24 0.070936 2 O d -1 - Vector 31 Occ=0.000000D+00 E= 1.791325D+00 - MO Center= 4.0D-01, 1.4D-01, 1.0D-14, r^2= 1.4D+00 + Vector 31 Occ=0.000000D+00 E= 1.791321D+00 + MO Center= 4.0D-01, 1.4D-01, -1.8D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.990179 1 H pz 38 0.989016 3 H pz - 19 -0.791786 2 O pz 31 0.686646 2 O d 1 - 29 -0.190104 2 O d -1 22 0.178070 2 O pz - 9 -0.086927 1 H pz 41 -0.086992 3 H pz + 6 0.990117 1 H pz 38 0.989075 3 H pz + 19 -0.791777 2 O pz 31 0.686629 2 O d 1 + 29 -0.190037 2 O d -1 22 0.178081 2 O pz + 9 -0.086940 1 H pz 41 -0.086998 3 H pz 26 -0.061750 2 O d 1 - Vector 32 Occ=0.000000D+00 E= 2.046162D+00 - MO Center= 2.1D-01, 8.1D-02, -1.2D-15, r^2= 1.6D+00 + Vector 32 Occ=0.000000D+00 E= 2.046211D+00 + MO Center= 2.1D-01, 8.1D-02, 2.5D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.780968 2 O s 13 1.378386 2 O s - 32 -1.254107 2 O d 2 2 -1.107926 1 H s - 34 -1.112714 3 H s 4 1.065849 1 H px - 37 0.875663 3 H py 28 -0.750059 2 O d -2 - 36 0.718085 3 H px 11 -0.698993 2 O s + 12 1.780759 2 O s 13 1.378195 2 O s + 32 -1.254216 2 O d 2 2 -1.108002 1 H s + 34 -1.112292 3 H s 4 1.065912 1 H px + 37 0.875606 3 H py 28 -0.750043 2 O d -2 + 36 0.718227 3 H px 11 -0.698840 2 O s - Vector 33 Occ=0.000000D+00 E= 2.064228D+00 - MO Center= 3.6D-01, 1.2D-01, 1.0D-15, r^2= 1.4D+00 + Vector 33 Occ=0.000000D+00 E= 2.064249D+00 + MO Center= 3.6D-01, 1.2D-01, -1.8D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.286936 1 H s 34 -2.286236 3 H s - 18 -1.592515 2 O py 8 -1.247823 1 H py - 40 -0.958919 3 H py 15 0.867047 2 O py - 39 0.829993 3 H px 5 0.768228 1 H py - 37 0.631611 3 H py 1 0.506748 1 H s + 2 2.287193 1 H s 34 -2.286565 3 H s + 18 -1.592820 2 O py 8 -1.247950 1 H py + 40 -0.958920 3 H py 15 0.867106 2 O py + 39 0.830021 3 H px 5 0.768231 1 H py + 37 0.631620 3 H py 1 0.506875 1 H s - Vector 34 Occ=0.000000D+00 E= 2.203246D+00 - MO Center= 4.0D-01, 1.4D-01, 9.3D-17, r^2= 1.4D+00 + Vector 34 Occ=0.000000D+00 E= 2.203270D+00 + MO Center= 4.0D-01, 1.4D-01, 9.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.743484 2 O s 11 -1.507315 2 O s - 13 1.147570 2 O s 2 -0.811429 1 H s - 34 -0.798980 3 H s 36 -0.726316 3 H px - 8 0.661869 1 H py 10 -0.663244 2 O s - 5 -0.618090 1 H py 39 0.597670 3 H px + 12 1.743885 2 O s 11 -1.507472 2 O s + 13 1.147937 2 O s 2 -0.811057 1 H s + 34 -0.799914 3 H s 36 -0.726260 3 H px + 8 0.661671 1 H py 10 -0.663324 2 O s + 5 -0.618027 1 H py 39 0.597930 3 H px - Vector 35 Occ=0.000000D+00 E= 2.334098D+00 - MO Center= 2.1D-01, 8.1D-02, 6.3D-15, r^2= 1.7D+00 + Vector 35 Occ=0.000000D+00 E= 2.334105D+00 + MO Center= 2.1D-01, 8.1D-02, 5.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.672317 1 H s 34 -4.672065 3 H s - 18 -3.777955 2 O py 1 2.194518 1 H s - 33 -2.194016 3 H s 28 -1.740963 2 O d -2 - 8 -1.534395 1 H py 21 -1.199144 2 O py - 40 -1.176309 3 H py 17 1.042768 2 O px + 2 4.672153 1 H s 34 -4.671930 3 H s + 18 -3.777932 2 O py 1 2.194503 1 H s + 33 -2.194054 3 H s 28 -1.740927 2 O d -2 + 8 -1.534338 1 H py 21 -1.199160 2 O py + 40 -1.176222 3 H py 17 1.042748 2 O px - Vector 36 Occ=0.000000D+00 E= 2.585979D+00 - MO Center= 1.3D-01, 6.0D-02, -5.9D-14, r^2= 1.7D+00 + Vector 36 Occ=0.000000D+00 E= 2.585949D+00 + MO Center= 1.3D-01, 6.0D-02, -1.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.737991 2 O s 13 4.548927 2 O s - 2 -3.284095 1 H s 34 -3.284377 3 H s - 17 2.335359 2 O px 1 -1.642216 1 H s - 33 -1.642270 3 H s 11 -1.474997 2 O s - 30 -1.012416 2 O d 0 5 0.912890 1 H py + 12 5.738031 2 O s 13 4.548986 2 O s + 2 -3.284167 1 H s 34 -3.284418 3 H s + 17 2.335212 2 O px 1 -1.642204 1 H s + 33 -1.642252 3 H s 11 -1.474930 2 O s + 30 -1.012372 2 O d 0 5 0.912904 1 H py - Vector 37 Occ=0.000000D+00 E= 3.175581D+00 - MO Center= -1.2D-01, -1.0D-02, 1.3D-14, r^2= 7.6D-01 + Vector 37 Occ=0.000000D+00 E= 3.175579D+00 + MO Center= -1.2D-01, -1.0D-02, 1.2D-15, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.150679 2 O d 1 31 -0.669790 2 O d 1 - 22 0.326007 2 O pz 9 -0.315688 1 H pz - 24 -0.316509 2 O d -1 41 -0.316170 3 H pz - 29 0.184183 2 O d -1 19 0.172186 2 O pz - 6 0.105771 1 H pz 38 0.105876 3 H pz + 26 1.150650 2 O d 1 31 -0.669765 2 O d 1 + 22 0.326011 2 O pz 9 -0.315716 1 H pz + 24 -0.316612 2 O d -1 41 -0.316148 3 H pz + 29 0.184246 2 O d -1 19 0.172188 2 O pz + 6 0.105783 1 H pz 38 0.105876 3 H pz Vector 38 Occ=0.000000D+00 E= 3.187313D+00 - MO Center= -1.2D-01, -9.0D-03, -1.4D-14, r^2= 7.8D-01 + MO Center= -1.2D-01, -9.0D-03, -1.4D-15, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.950719 2 O d 2 12 0.634311 2 O s - 23 0.567917 2 O d -2 32 -0.541221 2 O d 2 - 25 -0.461169 2 O d 0 7 0.330152 1 H px - 28 -0.323399 2 O d -2 39 0.306291 3 H px - 13 0.275833 2 O s 20 -0.236051 2 O px + 27 0.950666 2 O d 2 12 0.634371 2 O s + 23 0.567896 2 O d -2 32 -0.541184 2 O d 2 + 25 -0.461298 2 O d 0 7 0.330145 1 H px + 28 -0.323373 2 O d -2 39 0.306297 3 H px + 13 0.275773 2 O s 20 -0.236080 2 O px - Vector 39 Occ=0.000000D+00 E= 3.199765D+00 - MO Center= -7.5D-02, 3.1D-03, 5.4D-16, r^2= 7.6D-01 + Vector 39 Occ=0.000000D+00 E= 3.199769D+00 + MO Center= -7.5D-02, 3.1D-03, 7.2D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.161821 2 O d -1 29 -0.696941 2 O d -1 - 9 0.340260 1 H pz 41 -0.339680 3 H pz - 26 0.319580 2 O d 1 31 -0.191768 2 O d 1 - 6 -0.125863 1 H pz 38 0.125545 3 H pz + 24 1.161795 2 O d -1 29 -0.696921 2 O d -1 + 9 0.340234 1 H pz 41 -0.339715 3 H pz + 26 0.319684 2 O d 1 31 -0.191823 2 O d 1 + 6 -0.125858 1 H pz 38 0.125572 3 H pz - Vector 40 Occ=0.000000D+00 E= 3.499918D+00 - MO Center= 4.7D-03, 2.5D-02, -2.5D-14, r^2= 8.9D-01 + Vector 40 Occ=0.000000D+00 E= 3.499953D+00 + MO Center= 4.7D-03, 2.5D-02, -1.8D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.622526 2 O s 13 1.700326 2 O s - 17 1.440646 2 O px 2 -1.382766 1 H s - 34 -1.383476 3 H s 1 -1.264968 1 H s - 33 -1.265708 3 H s 25 -1.094250 2 O d 0 - 5 0.817754 1 H py 36 0.648223 3 H px + 12 3.622556 2 O s 13 1.700365 2 O s + 17 1.440567 2 O px 2 -1.382832 1 H s + 34 -1.383468 3 H s 1 -1.265042 1 H s + 33 -1.265704 3 H s 25 -1.094209 2 O d 0 + 5 0.817821 1 H py 36 0.648213 3 H px - Vector 41 Occ=0.000000D+00 E= 3.762771D+00 - MO Center= -3.0D-02, 1.6D-02, 2.9D-15, r^2= 8.9D-01 + Vector 41 Occ=0.000000D+00 E= 3.762792D+00 + MO Center= -3.0D-02, 1.6D-02, -5.1D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.448432 1 H s 34 -2.445573 3 H s - 18 -2.323247 2 O py 1 1.479859 1 H s - 33 -1.477235 3 H s 23 -1.137531 2 O d -2 - 8 -0.812803 1 H py 5 -0.804508 1 H py - 36 0.739335 3 H px 39 0.737454 3 H px + 2 2.448465 1 H s 34 -2.445907 3 H s + 18 -2.323380 2 O py 1 1.479821 1 H s + 33 -1.477473 3 H s 23 -1.137542 2 O d -2 + 8 -0.812808 1 H py 5 -0.804472 1 H py + 36 0.739365 3 H px 39 0.737539 3 H px center of mass -------------- - x = -0.08966734 y = 0.02021482 z = 0.00000000 + x = -0.08963072 y = 0.02021355 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.020023828628 0.479152186669 0.000000000000 - 0.479152186669 2.418056130006 0.000000000000 - 0.000000000000 0.000000000000 6.438079958633 + 4.020118502709 0.479194859814 0.000000000000 + 0.479194859814 2.417798113829 0.000000000000 + 0.000000000000 0.000000000000 6.437916616538 Multipole analysis of the density --------------------------------- @@ -5547,19 +5554,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.684744 0.310947 0.310947 0.062851 - 1 0 1 0 0.188902 -0.138941 -0.138941 0.466784 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 1 1 0 0 0.684722 0.310782 0.310782 0.063159 + 1 0 1 0 0.188904 -0.138935 -0.138935 0.466774 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - 2 2 0 0 -4.738586 -3.464609 -3.464609 2.190632 - 2 1 1 0 -0.330463 0.099845 0.099845 -0.530153 + 2 2 0 0 -4.738611 -3.464508 -3.464508 2.190405 + 2 1 1 0 -0.330492 0.099843 0.099843 -0.530178 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -3.512827 -3.753763 -3.753763 3.994699 + 2 0 2 0 -3.512734 -3.753763 -3.753763 3.994792 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.861543 -2.930771 -2.930771 0.000000 + 2 0 0 2 -5.861520 -2.930760 -2.930760 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values HESSIAN: the one electron contributions are done in 0.0s @@ -5568,12 +5575,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 HESSIAN: 2-el 1st deriv. term done in 0.1s - HESSIAN: 2-el 2nd deriv. term done in 0.4s + HESSIAN: 2-el 2nd deriv. term done in 0.2s stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess stpr_wrt_fd_dipole: overwrite of existing file./dft_bsse.fd_ddipole - HESSIAN: the two electron contributions are done in 1.3s + HESSIAN: the two electron contributions are done in 0.7s NWChem CPHF Module ------------------ @@ -5589,10 +5596,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 max iterations = 50 max subspace = 90 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 57350 + Max. records in memory = 5 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -5601,9 +5609,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid integrated density: 10.000000085260 + Grid integrated density: 10.000000085131 Requested integration accuracy: 0.10E-13 - SCF residual: 1.170254101582567E-004 + SCF residual: 1.209961987287972E-004 Iterative solution of linear equations @@ -5612,18 +5620,18 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 4.6 + Start time 2.7 iter nsub residual time ---- ------ -------- --------- - 1 9 1.59D-01 5.1 - 2 18 9.07D-02 5.7 - 3 27 1.66D-03 6.2 - 4 36 1.18D-04 6.6 - 5 45 4.14D-06 7.1 + 1 9 1.59D-01 3.0 + 2 18 9.07D-02 3.3 + 3 27 1.66D-03 3.6 + 4 36 1.18D-04 4.0 + 5 45 4.14D-06 4.3 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values HESSIAN: the CPHF contributions are done stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess @@ -5634,10 +5642,10 @@ Iterative solution of linear equations X vector of derivative dipole (au) [debye/angstrom] - d_dipole_x/ = 0.1975 [ 0.9488] + d_dipole_x/ = 0.1976 [ 0.9489] d_dipole_x/ = -0.0897 [ -0.4310] d_dipole_x/ = -0.0000 [ -0.0000] - d_dipole_x/ = -0.3216 [ -1.5447] + d_dipole_x/ = -0.3216 [ -1.5448] d_dipole_x/ = 0.0403 [ 0.1938] d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = 0.1243 [ 0.5970] @@ -5646,25 +5654,25 @@ Iterative solution of linear equations Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = -0.0732 [ -0.3517] - d_dipole_y/ = 0.1918 [ 0.9214] + d_dipole_y/ = 0.1918 [ 0.9215] d_dipole_y/ = -0.0000 [ -0.0000] - d_dipole_y/ = 0.0402 [ 0.1933] - d_dipole_y/ = -0.4566 [ -2.1931] + d_dipole_y/ = 0.0403 [ 0.1933] + d_dipole_y/ = -0.4566 [ -2.1932] d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = 0.0330 [ 0.1583] - d_dipole_y/ = 0.2651 [ 1.2733] + d_dipole_y/ = 0.0329 [ 0.1582] + d_dipole_y/ = 0.2651 [ 1.2734] d_dipole_y/ = -0.0000 [ -0.0000] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = -0.0000 [ -0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.3143 [ 1.5097] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.6283 [ -3.0177] - d_dipole_z/ = -0.0000 [ -0.0000] - d_dipole_z/ = -0.0000 [ -0.0000] - d_dipole_z/ = 0.3143 [ 1.5095] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.6283 [ -3.0178] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.3143 [ 1.5096] HESSIAN: the Hessian is done @@ -5672,30 +5680,30 @@ Iterative solution of linear equations ./dft_bsse.hess - + vdW contribution to hessian 1 2 3 4 5 6 7 8 1 0.1072 0.1595 -0.0000 -0.1144 -0.2001 0.0000 0.0072 0.0406 - 2 0.1595 0.4659 0.0000 -0.1390 -0.4394 0.0000 -0.0205 -0.0264 - 3 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 - 4 -0.1144 -0.1390 0.0000 0.4669 -0.0548 -0.0000 -0.3487 0.1926 - 5 -0.2001 -0.4394 0.0000 -0.0548 0.6519 0.0000 0.2536 -0.2045 - 6 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0040 0.0000 0.0000 - 7 0.0072 -0.0205 -0.0000 -0.3487 0.2536 0.0000 0.3415 -0.2332 - 8 0.0406 -0.0264 -0.0000 0.1926 -0.2045 0.0000 -0.2332 0.2310 - 9 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 + 2 0.1595 0.4659 -0.0000 -0.1390 -0.4395 0.0000 -0.0205 -0.0264 + 3 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 + 4 -0.1144 -0.1390 -0.0000 0.4670 -0.0549 -0.0000 -0.3488 0.1926 + 5 -0.2001 -0.4395 -0.0000 -0.0549 0.6520 0.0000 0.2537 -0.2045 + 6 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0039 -0.0000 -0.0000 + 7 0.0072 -0.0205 0.0000 -0.3488 0.2537 -0.0000 0.3416 -0.2332 + 8 0.0406 -0.0264 0.0000 0.1926 -0.2045 -0.0000 -0.2332 0.2310 + 9 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 9 - 1 -0.0000 - 2 0.0000 + 1 0.0000 + 2 -0.0000 3 -0.0000 4 0.0000 5 -0.0000 6 -0.0001 7 -0.0000 8 0.0000 - 9 0.0002 + 9 0.0001 1 2 3 4 5 6 7 8 1 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 @@ -5715,31 +5723,31 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 1 0.1072 0.1595 -0.0000 -0.1144 -0.2001 0.0000 0.0072 0.0406 - 2 0.1595 0.4659 0.0000 -0.1390 -0.4394 0.0000 -0.0205 -0.0264 - 3 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 - 4 -0.1144 -0.1390 0.0000 0.4669 -0.0548 -0.0000 -0.3487 0.1926 - 5 -0.2001 -0.4394 0.0000 -0.0548 0.6519 0.0000 0.2536 -0.2045 - 6 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0040 0.0000 0.0000 - 7 0.0072 -0.0205 -0.0000 -0.3487 0.2536 0.0000 0.3415 -0.2332 - 8 0.0406 -0.0264 -0.0000 0.1926 -0.2045 0.0000 -0.2332 0.2309 - 9 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 + 2 0.1595 0.4659 -0.0000 -0.1390 -0.4395 0.0000 -0.0205 -0.0264 + 3 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 + 4 -0.1144 -0.1390 -0.0000 0.4670 -0.0549 -0.0000 -0.3488 0.1926 + 5 -0.2001 -0.4395 -0.0000 -0.0549 0.6520 0.0000 0.2537 -0.2045 + 6 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0039 -0.0000 -0.0000 + 7 0.0072 -0.0205 0.0000 -0.3488 0.2537 -0.0000 0.3415 -0.2332 + 8 0.0406 -0.0264 0.0000 0.1926 -0.2045 -0.0000 -0.2332 0.2310 + 9 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 9 - 1 -0.0000 - 2 0.0000 + 1 0.0000 + 2 -0.0000 3 -0.0000 4 0.0000 5 -0.0000 6 -0.0001 7 -0.0000 8 0.0000 - 9 0.0002 + 9 0.0001 stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess New hessian file vdw corrected has been written: ./dft_bsse.hess - + s6 = 1.00000000000000 vdw to hessian contribution is done @@ -5757,9 +5765,9 @@ Iterative solution of linear equations ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - H 1 4.9585680D-01 1.6705877D+00 0.0000000D+00 1.0078250D+00 - O 2 -2.1157792D-01 -1.3408048D-02 0.0000000D+00 1.5994910D+01 - H 3 1.2596175D+00 -1.0965389D+00 0.0000000D+00 1.0078250D+00 + H 1 4.9583520D-01 1.6706050D+00 0.0000000D+00 1.0078250D+00 + O 2 -2.1153392D-01 -1.3409568D-02 0.0000000D+00 1.5994910D+01 + H 3 1.2595951D+00 -1.0965547D+00 0.0000000D+00 1.0078250D+00 -------------------------------------------------------------------------- @@ -5772,15 +5780,15 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 1.06340D+02 - 2 1.58232D+02 4.62268D+02 - 3 -2.47522D-11 2.38131D-12 5.42492D-02 - 4 -2.84894D+01 -3.46212D+01 4.24276D-10 2.91929D+01 - 5 -4.98278D+01 -1.09450D+02 2.27594D-10 -3.42658D+00 4.07591D+01 - 6 1.18621D-11 1.15329D-11 1.83600D-03 -7.04873D-11 9.40597D-12 2.47552D-01 - 7 7.18264D+00 -2.03067D+01 -6.05469D-10 -8.68547D+01 6.31688D+01 2.93257D-10 3.38854D+02 - 8 4.02654D+01 -2.62145D+01 -1.10933D-09 4.79623D+01 -5.09339D+01 5.33814D-10 -2.31340D+02 2.29154D+02 - 9 -8.93172D-12 9.03296D-12 -2.53196D-02 5.14139D-11 -7.18958D-11 -2.35958D-02 -1.98022D-10 2.79265D-10 1.55557D-01 + 1 1.06330D+02 + 2 1.58228D+02 4.62289D+02 + 3 -2.68036D-11 -3.17529D-10 5.26825D-02 + 4 -2.84871D+01 -3.46196D+01 -2.07970D-10 2.91951D+01 + 5 -4.98266D+01 -1.09456D+02 -5.47506D-11 -3.43011D+00 4.07630D+01 + 6 1.35288D-11 1.60003D-10 2.88563D-03 -2.92292D-11 3.11824D-12 2.46360D-01 + 7 7.18370D+00 -2.03087D+01 3.71727D-10 -8.68655D+01 6.31817D+01 -1.76254D-10 3.38896D+02 + 8 4.02651D+01 -2.62105D+01 2.77453D-10 4.79748D+01 -5.09430D+01 -1.28827D-10 -2.31390D+02 2.29187D+02 + 9 1.49959D-11 -2.44717D-10 -2.79340D-02 3.63715D-11 -4.50883D-12 -1.98704D-02 -1.59305D-10 2.62692D-10 1.43332D-01 @@ -5791,31 +5799,31 @@ Iterative solution of linear equations 1 2 3 4 5 6 - Frequency 35.69 53.93 64.12 72.08 81.85 113.74 + Frequency 34.38 52.40 62.38 72.08 81.34 113.70 - 1 -0.00000 -0.64610 -0.00000 0.22728 -0.00000 0.10038 - 2 0.00000 0.27994 0.00000 0.06264 0.00000 0.16309 - 3 0.96842 -0.00000 -0.22983 0.00000 0.03972 0.00000 - 4 -0.00000 -0.00269 -0.00000 0.22712 -0.00000 -0.06398 - 5 -0.00000 0.00964 0.00000 0.06263 0.00000 0.23196 - 6 0.00467 -0.00000 0.06155 0.00000 0.24230 0.00000 - 7 0.00000 0.41063 0.00000 0.22752 0.00000 -0.16966 - 8 0.00000 0.57116 0.00000 0.06306 0.00000 0.08868 - 9 0.23250 -0.00000 0.93771 0.00000 -0.24267 0.00000 + 1 0.00000 -0.64647 0.00000 0.22732 -0.00000 0.09772 + 2 -0.00000 0.27924 0.00000 0.06263 0.00000 0.16425 + 3 0.95760 0.00000 -0.27115 -0.00000 -0.04139 -0.00000 + 4 0.00000 -0.00243 0.00000 0.22712 -0.00000 -0.06399 + 5 0.00000 0.00869 0.00000 0.06264 0.00000 0.23200 + 6 0.00334 0.00000 0.04920 -0.00000 -0.24513 -0.00000 + 7 -0.00000 0.41137 0.00000 0.22750 0.00000 -0.16798 + 8 -0.00000 0.57081 0.00000 0.06304 0.00000 0.09101 + 9 0.27397 0.00000 0.93824 -0.00000 0.19205 -0.00000 7 8 9 - Frequency 1613.03 3766.28 3882.70 + Frequency 1612.96 3766.45 3882.89 - 1 -0.62701 0.22265 0.26523 - 2 0.25724 0.64593 0.63242 - 3 0.00000 0.00000 0.00000 - 4 0.06527 -0.04770 0.01737 - 5 0.01803 -0.01241 -0.06495 - 6 -0.00000 0.00000 -0.00000 - 7 -0.40683 0.53413 -0.54061 - 8 -0.54281 -0.44898 0.39743 - 9 -0.00000 0.00000 -0.00000 + 1 -0.62705 0.22294 0.26495 + 2 0.25723 0.64665 0.63169 + 3 -0.00000 0.00000 0.00000 + 4 0.06527 -0.04768 0.01742 + 5 0.01803 -0.01249 -0.06493 + 6 0.00000 0.00000 0.00000 + 7 -0.40681 0.53351 -0.54121 + 8 -0.54278 -0.44854 0.39795 + 9 -0.00000 0.00000 0.00000 @@ -5823,15 +5831,15 @@ Iterative solution of linear equations Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 35.691 || -0.000 0.000 1.799 - 2 53.935 || -0.347 1.256 -0.000 - 3 64.121 || -0.000 0.000 0.883 - 4 72.078 || 0.001 0.001 0.000 - 5 81.855 || 0.000 -0.000 1.038 - 6 113.744 || 0.088 -0.320 0.000 - 7 1613.029 || 1.175 0.325 -0.000 - 8 3766.276 || 0.217 0.048 -0.000 - 9 3882.696 || -0.289 1.056 -0.000 + 1 34.380 || 0.000 -0.000 1.849 + 2 52.400 || -0.347 1.257 0.000 + 3 62.379 || -0.000 -0.000 0.858 + 4 72.081 || 0.001 0.001 -0.000 + 5 81.342 || -0.000 0.000 0.967 + 6 113.699 || 0.087 -0.315 -0.000 + 7 1612.957 || 1.175 0.325 0.000 + 8 3766.451 || 0.216 0.049 0.000 + 9 3882.894 || -0.289 1.056 0.000 ---------------------------------------------------------------------------- @@ -5842,15 +5850,15 @@ Iterative solution of linear equations Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 35.691 || 0.140260 3.236 136.732 30.236 - 2 53.935 || 0.073580 1.698 71.729 15.862 - 3 64.121 || 0.033778 0.779 32.929 7.282 - 4 72.078 || 0.000000 0.000 0.000 0.000 - 5 81.855 || 0.046660 1.076 45.487 10.059 - 6 113.744 || 0.004780 0.110 4.659 1.030 - 7 1613.029 || 0.064385 1.485 62.766 13.880 - 8 3766.276 || 0.002132 0.049 2.079 0.460 - 9 3882.696 || 0.051923 1.198 50.617 11.193 + 1 34.380 || 0.148219 3.420 144.491 31.949 + 2 52.400 || 0.073730 1.701 71.876 15.893 + 3 62.379 || 0.031946 0.737 31.142 6.886 + 4 72.081 || 0.000000 0.000 0.000 0.000 + 5 81.342 || 0.040545 0.935 39.526 8.740 + 6 113.699 || 0.004627 0.107 4.510 0.997 + 7 1612.957 || 0.064392 1.486 62.772 13.880 + 8 3766.451 || 0.002131 0.049 2.078 0.459 + 9 3882.894 || 0.051936 1.198 50.630 11.195 ---------------------------------------------------------------------------- @@ -5860,7 +5868,7 @@ Iterative solution of linear equations Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:2.2774D-32 + Projected Nuclear Hessian trans-rot subspace norm:8.4741D-33 (should be close to zero!) -------------------------------------------------------- @@ -5870,39 +5878,39 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 1.06834D+02 - 2 1.58689D+02 4.63153D+02 - 3 -6.01141D-25 2.25428D-25 0.00000D+00 - 4 -2.86375D+01 -3.45717D+01 2.51494D-25 2.90556D+01 - 5 -5.00349D+01 -1.09824D+02 1.00597D-25 -3.36571D+00 4.04124D+01 - 6 -5.02987D-26 5.02987D-26 2.10968D-19 1.42040D-26 -6.31290D-27 0.00000D+00 - 7 7.25261D+00 -2.09619D+01 -2.00380D-25 -8.71144D+01 6.34433D+01 5.02987D-26 3.39794D+02 - 8 4.06404D+01 -2.56352D+01 -6.01141D-25 4.79801D+01 -5.11710D+01 -1.00597D-25 -2.31784D+02 2.29491D+02 - 9 -1.50285D-25 1.28369D-25 0.00000D+00 6.28734D-26 3.14367D-27 0.00000D+00 -8.76664D-26 -1.50285D-25 0.00000D+00 + 1 1.06820D+02 + 2 1.58683D+02 4.63175D+02 + 3 1.00190D-25 -1.75333D-25 0.00000D+00 + 4 -2.86345D+01 -3.45701D+01 -2.51494D-26 2.90577D+01 + 5 -5.00323D+01 -1.09831D+02 1.25747D-26 -3.36921D+00 4.04167D+01 + 6 -2.51494D-26 6.28734D-27 4.21936D-19 1.26258D-26 3.15645D-27 0.00000D+00 + 7 7.25442D+00 -2.09625D+01 5.00951D-26 -8.71259D+01 6.34546D+01 -2.51494D-26 3.39838D+02 + 8 4.06361D+01 -2.56305D+01 1.00190D-25 4.79924D+01 -5.11817D+01 -2.51494D-26 -2.31828D+02 2.29528D+02 + 9 2.73958D-26 -1.72502D-25 -3.36183D-18 -8.42405D-27 8.54685D-27 0.00000D+00 -2.73958D-26 1.24846D-25 0.00000D+00 center of mass -------------- - x = -0.08966734 y = 0.02021482 z = 0.00000000 + x = -0.08963072 y = 0.02021355 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.020023828628 0.479152186669 0.000000000000 - 0.479152186669 2.418056130006 0.000000000000 - 0.000000000000 0.000000000000 6.438079958633 + 4.020118502709 0.479194859814 0.000000000000 + 0.479194859814 2.417798113829 0.000000000000 + 0.000000000000 0.000000000000 6.437916616538 Rotational Constants -------------------- - A= 26.337979 cm-1 ( 37.893629 K) - B= 14.497680 cm-1 ( 20.858462 K) - C= 9.350641 cm-1 ( 13.453186 K) + A= 26.340916 cm-1 ( 37.897856 K) + B= 14.497361 cm-1 ( 20.858002 K) + C= 9.350878 cm-1 ( 13.453528 K) Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 13.253 kcal/mol ( 0.021119 au) + Zero-Point correction to Energy = 13.253 kcal/mol ( 0.021120 au) Thermal correction to Energy = 15.031 kcal/mol ( 0.023954 au) - Thermal correction to Enthalpy = 15.623 kcal/mol ( 0.024897 au) + Thermal correction to Enthalpy = 15.624 kcal/mol ( 0.024898 au) Total Entropy = 46.484 cal/mol-K - Translational = 34.593 cal/mol-K (mol. weight = 18.0106) @@ -5923,30 +5931,30 @@ Iterative solution of linear equations 1 2 3 4 5 6 - P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 + P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00 - 1 0.17283 0.12776 0.00000 0.00000 0.00000 -0.65757 - 2 0.16802 0.04228 0.00000 0.00000 0.00000 0.28064 - 3 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000 - 4 0.00150 0.23464 0.00000 0.00000 0.00000 -0.02535 - 5 0.24000 -0.00262 0.00000 0.00000 0.00000 0.01505 - 6 0.00000 0.00000 0.00000 0.25004 0.00000 0.00000 - 7 -0.10871 0.30338 0.00000 0.00000 0.00000 0.38129 - 8 0.09031 0.09075 0.00000 0.00000 0.00000 0.56737 - 9 0.00000 0.00000 0.00000 0.00000 0.99611 0.00000 + 1 -0.65758 0.00000 0.00000 0.00000 0.12775 0.17284 + 2 0.28062 0.00000 0.00000 0.00000 0.04228 0.16802 + 3 0.00000 0.99611 0.00000 0.00000 0.00000 0.00000 + 4 -0.02535 0.00000 0.00000 0.00000 0.23464 0.00150 + 5 0.01505 0.00000 0.00000 0.00000 -0.00262 0.24000 + 6 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000 + 7 0.38130 0.00000 0.00000 0.00000 0.30338 -0.10871 + 8 0.56736 0.00000 0.00000 0.00000 0.09075 0.09032 + 9 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 7 8 9 - P.Frequency 1617.43 3767.28 3889.99 + P.Frequency 1617.36 3767.45 3890.18 - 1 -0.62726 0.22337 0.26513 - 2 0.25794 0.64605 0.63210 + 1 -0.62726 0.22364 0.26486 + 2 0.25792 0.64673 0.63142 3 0.00000 0.00000 0.00000 - 4 0.06512 -0.04773 0.01738 - 5 0.01796 -0.01246 -0.06489 + 4 0.06512 -0.04771 0.01743 + 5 0.01796 -0.01253 -0.06488 6 0.00000 0.00000 0.00000 - 7 -0.40626 0.53421 -0.54090 - 8 -0.54293 -0.44828 0.39775 + 7 -0.40626 0.53363 -0.54146 + 8 -0.54293 -0.44786 0.39824 9 0.00000 0.00000 0.00000 @@ -5955,15 +5963,15 @@ Iterative solution of linear equations Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -0.000 || 0.092 -0.334 0.000 - 2 -0.000 || -0.057 0.209 -0.000 - 3 0.000 || -0.000 -0.000 1.504 - 4 0.000 || 0.000 0.000 -0.755 - 5 0.000 || -0.000 -0.000 1.504 - 6 0.000 || -0.341 1.235 -0.000 - 7 1617.428 || -1.175 -0.324 0.000 - 8 3767.277 || 0.217 0.049 -0.000 - 9 3889.990 || -0.289 1.056 -0.000 + 1 -0.000 || -0.341 1.235 0.000 + 2 0.000 || -0.000 -0.000 1.504 + 3 0.000 || 0.000 0.000 -0.755 + 4 0.000 || -0.000 -0.000 1.504 + 5 0.000 || -0.057 0.209 0.000 + 6 0.000 || 0.092 -0.334 -0.000 + 7 1617.356 || -1.175 -0.324 -0.000 + 8 3767.451 || 0.217 0.050 0.000 + 9 3890.176 || -0.289 1.056 0.000 ---------------------------------------------------------------------------- @@ -5974,22 +5982,22 @@ Iterative solution of linear equations Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -0.000 || 0.005212 0.120 5.081 1.123 - 2 -0.000 || 0.002030 0.047 1.979 0.438 - 3 0.000 || 0.098020 2.261 95.555 21.130 - 4 0.000 || 0.024678 0.569 24.057 5.320 - 5 0.000 || 0.098000 2.261 95.536 21.126 - 6 0.000 || 0.071118 1.641 69.329 15.331 - 7 1617.428 || 0.064364 1.485 62.746 13.875 - 8 3767.277 || 0.002153 0.050 2.098 0.464 - 9 3889.990 || 0.051923 1.198 50.617 11.193 + 1 -0.000 || 0.071115 1.641 69.327 15.329 + 2 0.000 || 0.098024 2.261 95.559 21.130 + 3 0.000 || 0.024679 0.569 24.058 5.320 + 4 0.000 || 0.098006 2.261 95.541 21.126 + 5 0.000 || 0.002030 0.047 1.979 0.438 + 6 0.000 || 0.005211 0.120 5.080 1.123 + 7 1617.356 || 0.064371 1.485 62.752 13.875 + 8 3767.451 || 0.002152 0.050 2.098 0.464 + 9 3890.176 || 0.051937 1.198 50.631 11.195 ---------------------------------------------------------------------------- vib:animation F - Task times cpu: 4.2s wall: 4.7s + Task times cpu: 2.8s wall: 2.8s NWChem Input Module @@ -6035,7 +6043,7 @@ Iterative solution of linear equations Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -6059,8 +6067,8 @@ Iterative solution of linear equations --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -6077,7 +6085,7 @@ Iterative solution of linear equations Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -6092,16 +6100,13 @@ Iterative solution of linear equations --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000001987119 - DFT-D3 Model - s8 scale factor : -0.000001987119 - sr6 scale factor : - Loading old vectors from job with title : H2O @@ -6120,12 +6125,13 @@ H2O 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 7.1 - Time prior to 1st pass: 7.1 + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57350 + Max. records in memory = 4 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -6134,49 +6140,50 @@ H2O File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 305850 + Max. records in memory = 12 Max. recs in file = 3148870 - Grid integrated density: 9.999999895431 + Grid integrated density: 9.999999895429 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.66 12658216 - Stack Space remaining (MW): 13.11 13106812 + Heap Space remaining (MW): 25.80 25802282 + Stack Space remaining (MW): 26.21 26214012 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4154359749 -8.60D+01 5.76D-03 4.17D-02 7.3 - Grid integrated density: 9.999999895004 + d= 0,ls=0.0,diis 1 -76.4154361427 -8.60D+01 5.76D-03 4.17D-02 4.4 + Grid integrated density: 9.999999895005 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4196999597 -4.26D-03 1.25D-03 2.88D-03 7.3 - Grid integrated density: 9.999999899275 + d= 0,ls=0.0,diis 2 -76.4197002114 -4.26D-03 1.25D-03 2.88D-03 4.4 + Grid integrated density: 9.999999899274 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4196986309 1.33D-06 6.54D-04 3.11D-03 7.4 + d= 0,ls=0.0,diis 3 -76.4196989300 1.28D-06 6.53D-04 3.11D-03 4.5 Grid integrated density: 9.999999896590 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4199753516 -2.77D-04 1.59D-04 2.03D-04 7.5 + d= 0,ls=0.0,diis 4 -76.4199753540 -2.76D-04 1.59D-04 2.03D-04 4.5 Grid integrated density: 9.999999896873 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4199943676 -1.90D-05 1.46D-05 9.16D-07 7.5 + d= 0,ls=0.0,diis 5 -76.4199943677 -1.90D-05 1.46D-05 9.16D-07 4.6 Grid integrated density: 9.999999896889 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4199944675 -1.00D-07 1.48D-06 1.76D-08 7.6 + d= 0,ls=0.0,diis 6 -76.4199944676 -1.00D-07 1.48D-06 1.76D-08 4.6 - Total DFT energy = -76.419994467537 - One electron energy = -123.650933671935 - Coulomb energy = 46.952973522779 - Exchange-Corr. energy = -9.355502689202 + Total DFT energy = -76.419994467625 + One electron energy = -123.650933689841 + Coulomb energy = 46.952973540945 + Exchange-Corr. energy = -9.355502689550 Nuclear repulsion energy = 9.633470357940 Dispersion correction = -0.000001987119 Numeric. integr. density = 9.999999896889 - Total iterative time = 0.5s + Total iterative time = 0.3s @@ -6193,23 +6200,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.877874D+01 Symmetry=a' - MO Center= -1.2D-01, -4.2D-02, -4.8D-28, r^2= 1.5D-02 + MO Center= -1.2D-01, -4.2D-02, -5.1D-28, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004695 2 O s Vector 2 Occ=2.000000D+00 E=-9.721540D-01 Symmetry=a' - MO Center= 1.2D-01, -3.8D-03, 1.1D-17, r^2= 4.7D-01 + MO Center= 1.2D-01, -3.8D-03, 1.0D-16, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.440323 2 O s 12 0.303749 2 O s 33 0.283841 3 H s 1 0.215092 1 H s - 14 0.134368 2 O px 13 0.064162 2 O s + 14 0.134368 2 O px 13 0.064163 2 O s 5 -0.042706 1 H py 2 -0.040684 1 H s 36 -0.036829 3 H px 17 -0.035430 2 O px Vector 3 Occ=2.000000D+00 E=-4.849896D-01 Symmetry=a' - MO Center= 7.4D-02, 7.0D-02, -9.5D-17, r^2= 7.3D-01 + MO Center= 7.4D-02, 7.0D-02, -8.4D-18, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.497805 2 O py 33 -0.376680 3 H s @@ -6219,7 +6226,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.039764 2 O px 28 -0.038679 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.675126D-01 Symmetry=a' - MO Center= -2.0D-01, -5.7D-02, -2.6D-16, r^2= 7.2D-01 + MO Center= -2.0D-01, -5.7D-02, 9.7D-17, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.513956 2 O px 12 -0.377753 2 O s @@ -6229,7 +6236,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.081844 2 O py 2 0.075233 1 H s Vector 5 Occ=2.000000D+00 E=-2.719388D-01 Symmetry=a" - MO Center= -6.7D-02, -2.9D-02, -3.1D-15, r^2= 7.2D-01 + MO Center= -6.7D-02, -2.9D-02, 1.0D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631601 2 O pz 19 0.411028 2 O pz @@ -6238,7 +6245,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.027386 1 H pz Vector 6 Occ=0.000000D+00 E=-3.399343D-02 Symmetry=a' - MO Center= 7.4D-01, 4.0D-01, -6.2D-15, r^2= 6.6D+00 + MO Center= 7.4D-01, 4.0D-01, -6.6D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.564879 1 H s 35 0.404977 3 H s @@ -6248,7 +6255,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.116019 2 O px 15 -0.083693 2 O py Vector 7 Occ=0.000000D+00 E= 2.239889D-02 Symmetry=a' - MO Center= 7.7D-01, -4.6D-03, -7.6D-16, r^2= 1.2D+01 + MO Center= 7.7D-01, -4.6D-03, 1.2D-17, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.615608 3 H s 3 2.476397 1 H s @@ -6258,7 +6265,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.108780 2 O px 17 0.045144 2 O px Vector 8 Occ=0.000000D+00 E= 8.969251D-02 Symmetry=a' - MO Center= -4.6D-01, 1.7D-01, 5.9D-15, r^2= 9.2D+00 + MO Center= -4.6D-01, 1.7D-01, -5.8D-15, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.063674 2 O s 20 1.366660 2 O px @@ -6268,7 +6275,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 0.253530 2 O s 14 -0.224069 2 O px Vector 9 Occ=0.000000D+00 E= 1.060171D-01 Symmetry=a" - MO Center= -2.6D-01, -5.3D-02, 1.4D-14, r^2= 5.9D+00 + MO Center= -2.6D-01, -5.3D-02, 5.1D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.270768 2 O pz 19 -0.269488 2 O pz @@ -6276,7 +6283,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.106929 1 H pz 31 -0.036759 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.217484D-01 Symmetry=a' - MO Center= 1.6D-01, 5.9D-01, -4.5D-15, r^2= 7.8D+00 + MO Center= 1.6D-01, 5.9D-01, 1.1D-14, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.464743 2 O s 3 -1.291514 1 H s @@ -6286,7 +6293,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 -0.175137 2 O s 1 0.167972 1 H s Vector 11 Occ=0.000000D+00 E= 1.470176D-01 Symmetry=a' - MO Center= 9.4D-01, -5.9D-01, -1.2D-15, r^2= 8.1D+00 + MO Center= 9.4D-01, -5.9D-01, 2.0D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.967939 3 H s 3 -2.282009 1 H s @@ -6296,7 +6303,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.327648 2 O px 2 -0.315043 1 H s Vector 12 Occ=0.000000D+00 E= 1.660276D-01 Symmetry=a' - MO Center= -5.0D-01, 2.7D-02, -2.3D-16, r^2= 7.2D+00 + MO Center= -5.0D-01, 2.7D-02, 1.6D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.639239 1 H s 21 -2.540165 2 O py @@ -6306,7 +6313,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 -0.274679 1 H py 1 0.207586 1 H s Vector 13 Occ=0.000000D+00 E= 2.260344D-01 Symmetry=a' - MO Center= 3.1D-01, 8.0D-02, -2.9D-16, r^2= 4.3D+00 + MO Center= 3.1D-01, 8.0D-02, -7.0D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.844801 2 O s 34 -2.124089 3 H s @@ -6316,7 +6323,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.237116 3 H s 39 0.220193 3 H px Vector 14 Occ=0.000000D+00 E= 2.631099D-01 Symmetry=a' - MO Center= 4.3D-03, -2.7D-02, 2.8D-15, r^2= 5.4D+00 + MO Center= 4.3D-03, -2.7D-02, -5.4D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.213130 2 O s 34 -2.869622 3 H s @@ -6326,7 +6333,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.427265 2 O py 3 -0.372485 1 H s Vector 15 Occ=0.000000D+00 E= 2.663385D-01 Symmetry=a" - MO Center= 4.2D-01, 4.0D-01, 1.5D-15, r^2= 3.7D+00 + MO Center= 4.2D-01, 4.0D-01, -2.5D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.382518 1 H pz 41 -0.929927 3 H pz @@ -6335,7 +6342,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.026962 2 O pz Vector 16 Occ=0.000000D+00 E= 2.950059D-01 Symmetry=a" - MO Center= 4.1D-01, -1.4D-01, -2.4D-15, r^2= 4.2D+00 + MO Center= 4.1D-01, -1.4D-01, -3.1D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.427607 3 H pz 22 -1.219200 2 O pz @@ -6344,7 +6351,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.030822 3 H pz Vector 17 Occ=0.000000D+00 E= 4.384236D-01 Symmetry=a' - MO Center= 4.3D-01, 7.9D-02, -2.8D-16, r^2= 5.3D+00 + MO Center= 4.3D-01, 7.9D-02, -6.6D-19, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.878164 3 H py 2 -2.054105 1 H s @@ -6354,7 +6361,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.593537 3 H px 20 0.553286 2 O px Vector 18 Occ=0.000000D+00 E= 4.791258D-01 Symmetry=a' - MO Center= 4.4D-01, 9.4D-01, 1.1D-15, r^2= 4.3D+00 + MO Center= 4.4D-01, 9.4D-01, -1.3D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -4.903471 2 O s 2 4.867974 1 H s @@ -6364,7 +6371,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.450646 2 O py 34 0.445513 3 H s Vector 19 Occ=0.000000D+00 E= 5.196676D-01 Symmetry=a' - MO Center= 5.0D-01, -4.4D-01, -2.2D-16, r^2= 5.1D+00 + MO Center= 5.0D-01, -4.4D-01, 2.5D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 11.461578 3 H s 2 -8.345489 1 H s @@ -6374,7 +6381,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -1.279840 1 H s 18 1.251239 2 O py Vector 20 Occ=0.000000D+00 E= 5.821444D-01 Symmetry=a' - MO Center= 1.6D-01, 4.9D-02, -2.9D-16, r^2= 3.5D+00 + MO Center= 1.6D-01, 4.9D-02, 9.8D-17, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 5.984260 1 H s 34 -3.745454 3 H s @@ -6384,7 +6391,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.585082 1 H s 1 -0.511289 1 H s Vector 21 Occ=0.000000D+00 E= 7.403762D-01 Symmetry=a' - MO Center= 1.6D-01, -1.0D-02, -7.3D-15, r^2= 2.8D+00 + MO Center= 1.6D-01, -1.0D-02, 3.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.990698 2 O s 2 -3.670219 1 H s @@ -6394,7 +6401,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.438157 2 O py 8 0.424308 1 H py Vector 22 Occ=0.000000D+00 E= 8.703880D-01 Symmetry=a" - MO Center= -4.1D-01, -1.3D-01, -9.2D-15, r^2= 2.0D+00 + MO Center= -4.1D-01, -1.3D-01, 7.0D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.030260 2 O d 1 22 -0.811599 2 O pz @@ -6404,7 +6411,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.026915 3 H pz Vector 23 Occ=0.000000D+00 E= 8.893707D-01 Symmetry=a' - MO Center= -2.1D-01, -7.5D-02, 1.6D-14, r^2= 2.2D+00 + MO Center= -2.1D-01, -7.5D-02, -1.2D-14, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.420212 2 O s 2 -1.238371 1 H s @@ -6414,7 +6421,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 0.455715 2 O s 20 -0.327402 2 O px Vector 24 Occ=0.000000D+00 E= 9.197427D-01 Symmetry=a" - MO Center= 5.2D-03, 7.3D-02, -3.7D-16, r^2= 2.1D+00 + MO Center= 5.2D-03, 7.3D-02, 2.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.167098 2 O d -1 41 0.858059 3 H pz @@ -6424,7 +6431,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.028614 3 H pz Vector 25 Occ=0.000000D+00 E= 1.004427D+00 Symmetry=a' - MO Center= -8.9D-03, -7.6D-02, -5.5D-15, r^2= 2.2D+00 + MO Center= -8.9D-03, -7.6D-02, 3.7D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.313512 2 O s 34 -3.140752 3 H s @@ -6434,7 +6441,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.577511 2 O px 18 0.526662 2 O py Vector 26 Occ=0.000000D+00 E= 1.149935D+00 Symmetry=a" - MO Center= 2.4D-01, 9.6D-03, -6.1D-17, r^2= 1.6D+00 + MO Center= 2.4D-01, 9.6D-03, 1.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.671467 2 O pz 16 -0.941389 2 O pz @@ -6443,7 +6450,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.046633 3 H pz 29 0.036675 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.166149D+00 Symmetry=a' - MO Center= -3.2D-01, 1.1D-01, 6.1D-16, r^2= 2.0D+00 + MO Center= -3.2D-01, 1.1D-01, 1.1D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 5.860940 3 H s 2 -4.813408 1 H s @@ -6453,7 +6460,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.851569 2 O py 7 0.739169 1 H px Vector 28 Occ=0.000000D+00 E= 1.308930D+00 Symmetry=a' - MO Center= -6.8D-02, -2.0D-01, 1.6D-15, r^2= 1.7D+00 + MO Center= -6.8D-02, -2.0D-01, -1.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.256322 3 H s 2 -1.808351 1 H s @@ -6463,7 +6470,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.761992 2 O s 13 0.622042 2 O s Vector 29 Occ=0.000000D+00 E= 1.700603D+00 Symmetry=a" - MO Center= 2.3D-01, 3.1D-01, -1.7D-17, r^2= 1.3D+00 + MO Center= 2.3D-01, 3.1D-01, -7.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.111278 1 H pz 29 -0.807136 2 O d -1 @@ -6473,7 +6480,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.057376 2 O pz 22 0.046163 2 O pz Vector 30 Occ=0.000000D+00 E= 1.730178D+00 Symmetry=a' - MO Center= 2.3D-01, 1.6D-01, -8.5D-17, r^2= 1.8D+00 + MO Center= 2.3D-01, 1.6D-01, 9.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.040708 3 H s 2 -1.698907 1 H s @@ -6483,7 +6490,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.744632 2 O d -2 33 0.675529 3 H s Vector 31 Occ=0.000000D+00 E= 1.848155D+00 Symmetry=a" - MO Center= 4.1D-01, -6.1D-02, 5.5D-19, r^2= 1.3D+00 + MO Center= 4.1D-01, -6.1D-02, 1.4D-19, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.262158 3 H pz 19 -0.927729 2 O pz @@ -6493,7 +6500,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 -0.030661 2 O d -1 Vector 32 Occ=0.000000D+00 E= 1.946978D+00 Symmetry=a' - MO Center= 1.6D-01, 6.5D-02, 2.1D-16, r^2= 1.6D+00 + MO Center= 1.6D-01, 6.5D-02, -1.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.192181 2 O s 13 1.837739 2 O s @@ -6503,7 +6510,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.718633 3 H px 28 -0.674130 2 O d -2 Vector 33 Occ=0.000000D+00 E= 2.139299D+00 Symmetry=a' - MO Center= 2.9D-01, 5.3D-01, 5.1D-17, r^2= 1.1D+00 + MO Center= 2.9D-01, 5.3D-01, -3.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.924394 1 H s 34 -1.722869 3 H s @@ -6513,7 +6520,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 0.528138 2 O s 12 -0.496447 2 O s Vector 34 Occ=0.000000D+00 E= 2.302577D+00 Symmetry=a' - MO Center= 2.5D-01, 6.9D-02, 1.0D-16, r^2= 1.6D+00 + MO Center= 2.5D-01, 6.9D-02, -1.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 6.186778 3 H s 2 -5.026165 1 H s @@ -6523,7 +6530,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -1.457328 3 H px 17 -1.189991 2 O px Vector 35 Occ=0.000000D+00 E= 2.408365D+00 Symmetry=a' - MO Center= 4.6D-01, -2.8D-01, -2.5D-16, r^2= 1.1D+00 + MO Center= 4.6D-01, -2.8D-01, 1.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -1.871670 2 O s 2 1.816640 1 H s @@ -6533,7 +6540,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.753152 2 O d -2 10 0.700402 2 O s Vector 36 Occ=0.000000D+00 E= 2.634073D+00 Symmetry=a' - MO Center= 1.2D-01, 3.0D-02, -2.5D-16, r^2= 1.6D+00 + MO Center= 1.2D-01, 3.0D-02, 1.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.528854 2 O s 13 4.327622 2 O s @@ -6543,7 +6550,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -1.088227 2 O d 0 18 0.945839 2 O py Vector 37 Occ=0.000000D+00 E= 3.180528D+00 Symmetry=a" - MO Center= -1.2D-01, -3.5D-02, -2.8D-18, r^2= 7.6D-01 + MO Center= -1.2D-01, -3.5D-02, -7.6D-19, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.943513 2 O d 1 24 -0.737738 2 O d -1 @@ -6553,7 +6560,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.144510 2 O pz 38 0.094229 3 H pz Vector 38 Occ=0.000000D+00 E= 3.212120D+00 Symmetry=a' - MO Center= -8.2D-02, -4.9D-02, 1.1D-17, r^2= 7.9D-01 + MO Center= -8.2D-02, -4.9D-02, -1.6D-17, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.021370 2 O d 2 2 -0.806719 1 H s @@ -6563,7 +6570,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.288145 3 H py 18 0.248324 2 O py Vector 39 Occ=0.000000D+00 E= 3.214831D+00 Symmetry=a" - MO Center= -7.3D-02, -4.5D-02, -3.1D-16, r^2= 7.7D-01 + MO Center= -7.3D-02, -4.5D-02, -9.2D-18, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.954737 2 O d -1 26 0.746652 2 O d 1 @@ -6573,7 +6580,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.067104 1 H pz 19 0.043911 2 O pz Vector 40 Occ=0.000000D+00 E= 3.516135D+00 Symmetry=a' - MO Center= -3.3D-02, 2.5D-02, -3.8D-18, r^2= 9.3D-01 + MO Center= -3.3D-02, 2.5D-02, 1.1D-19, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.166754 2 O s 13 2.060038 2 O s @@ -6583,7 +6590,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.975025 1 H py 18 0.810372 2 O py Vector 41 Occ=0.000000D+00 E= 3.895888D+00 Symmetry=a' - MO Center= -2.8D-02, -4.8D-02, 3.3D-18, r^2= 8.7D-01 + MO Center= -2.8D-02, -4.8D-02, -1.1D-17, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.659214 3 H s 2 -2.426206 1 H s @@ -6612,20 +6619,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.709302 0.354651 0.354651 -0.000000 1 0 1 0 0.235375 0.117687 0.117687 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 2 0 0 -4.612757 -3.379021 -3.379021 2.145285 2 1 1 0 -0.180757 -0.051478 -0.051478 -0.077800 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -3.754358 -3.547675 -3.547675 3.340991 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -5.754109 -2.877055 -2.877055 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values - Task times cpu: 0.5s wall: 0.5s + Task times cpu: 0.3s wall: 0.3s NWChem Input Module @@ -6651,7 +6658,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 + maximum number of steps (nptopt) = 40 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 @@ -6752,7 +6759,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -76.419994467537 + Total DFT energy = -76.419994467625 General Information @@ -6766,7 +6773,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -6790,8 +6797,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -6808,7 +6815,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -6849,15 +6856,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.13 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.14 | + | WALL | 0.00 | 0.05 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.41999447 0.0D+00 0.13615 0.03967 0.00000 0.00000 7.9 +@ 0 -76.41999447 0.0D+00 0.13615 0.03967 0.00000 0.00000 4.7 @@ -6882,9 +6889,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 Bend a6 6 4 3 110.73000 -0.00000 12 Torsion d6 6 4 3 2 -58.09000 -0.00000 - Restricting large step in mode 2 eval= 4.3D-01 step= 3.2D-01 new= 3.0D-01 - Restricting large step in mode 3 eval= 5.0D-02 step= 3.4D-01 new= 3.0D-01 - Restricting overall step due to large component. alpha= 1.00 + Restricting large step in mode 4 eval= 5.0D-02 step= 3.4D-01 new= 3.0D-01 + Restricting large step in mode 12 eval= 4.3D-01 step= 3.2D-01 new= 3.0D-01 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -6927,7 +6933,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -6949,10 +6955,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 60 15.0 590 + H 0.35 60 16.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -6969,7 +6975,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -6984,16 +6990,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000006333594 - DFT-D3 Model - s8 scale factor : -0.000006333594 - sr6 scale factor : - Loading old vectors from job with title : H2O with Xs @@ -7012,12 +7015,13 @@ H2O with Xs 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a' 15 a" - Time after variat. SCF: 7.9 - Time prior to 1st pass: 7.9 + Time after variat. SCF: 4.8 + Time prior to 1st pass: 4.8 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57350 + Max. records in memory = 4 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -7026,52 +7030,53 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 305850 + Max. records in memory = 12 Max. recs in file = 3148870 - Grid integrated density: 9.999999967163 + Grid integrated density: 10.000000058786 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.66 12658192 - Stack Space remaining (MW): 13.11 13106812 + Heap Space remaining (MW): 25.80 25802258 + Stack Space remaining (MW): 26.21 26214012 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4180549007 -8.52D+01 9.18D-03 9.83D-02 8.2 - Grid integrated density: 9.999999962129 + d= 0,ls=0.0,diis 1 -76.4180549937 -8.52D+01 9.18D-03 9.83D-02 4.8 + Grid integrated density: 10.000000053849 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4293308123 -1.13D-02 1.11D-03 1.83D-03 8.2 - Grid integrated density: 9.999999962074 + d= 0,ls=0.0,diis 2 -76.4293309005 -1.13D-02 1.11D-03 1.83D-03 4.9 + Grid integrated density: 10.000000052290 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4294972760 -1.66D-04 4.25D-04 6.59D-04 8.3 - Grid integrated density: 9.999999962132 + d= 0,ls=0.0,diis 3 -76.4294973644 -1.66D-04 4.25D-04 6.59D-04 4.9 + Grid integrated density: 10.000000052568 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4295636366 -6.64D-05 1.51D-04 1.49D-04 8.4 - Grid integrated density: 9.999999962112 + d= 0,ls=0.0,diis 4 -76.4295637255 -6.64D-05 1.51D-04 1.49D-04 4.9 + Grid integrated density: 10.000000052863 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4295763199 -1.27D-05 4.18D-05 1.48D-05 8.5 - Grid integrated density: 9.999999962117 + d= 0,ls=0.0,diis 5 -76.4295764092 -1.27D-05 4.18D-05 1.48D-05 5.0 + Grid integrated density: 10.000000052769 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4295778317 -1.51D-06 2.64D-06 1.87D-08 8.5 - Grid integrated density: 9.999999962115 + d= 0,ls=0.0,diis 6 -76.4295779210 -1.51D-06 2.64D-06 1.87D-08 5.0 + Grid integrated density: 10.000000052763 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 7 -76.4295778345 -2.84D-09 2.63D-07 6.36D-10 8.6 + d= 0,ls=0.0,diis 7 -76.4295779238 -2.84D-09 2.63D-07 6.36D-10 5.2 - Total DFT energy = -76.429577834528 - One electron energy = -122.175519707603 - Coulomb energy = 46.233882045213 - Exchange-Corr. energy = -9.268869401206 - Nuclear repulsion energy = 8.780935562662 + Total DFT energy = -76.429577923816 + One electron energy = -122.175519586863 + Coulomb energy = 46.233881907235 + Exchange-Corr. energy = -9.268869474858 + Nuclear repulsion energy = 8.780935564264 Dispersion correction = -0.000006333594 - Numeric. integr. density = 9.999999962115 + Numeric. integr. density = 10.000000052763 - Total iterative time = 0.6s + Total iterative time = 0.4s @@ -7088,13 +7093,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878901D+01 Symmetry=a' - MO Center= -1.6D-01, 3.9D-02, -4.9D-31, r^2= 1.5D-02 + MO Center= -1.6D-01, 3.9D-02, -2.6D-28, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004522 2 O s Vector 2 Occ=2.000000D+00 E=-9.276678D-01 Symmetry=a' - MO Center= 2.0D-02, 1.2D-01, -1.6D-16, r^2= 5.0D-01 + MO Center= 2.0D-02, 1.2D-01, 7.1D-33, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.452970 2 O s 12 0.387602 2 O s @@ -7104,17 +7109,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.042724 1 H py 2 -0.034648 1 H s Vector 3 Occ=2.000000D+00 E=-4.745150D-01 Symmetry=a' - MO Center= 6.5D-02, 8.5D-02, 6.3D-17, r^2= 8.1D-01 + MO Center= 6.5D-02, 8.5D-02, -3.2D-17, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.483742 2 O py 1 0.363511 1 H s - 33 -0.352031 3 H s 14 -0.163933 2 O px + 33 -0.352031 3 H s 14 -0.163934 2 O px 18 0.148826 2 O py 2 0.117740 1 H s 34 -0.112148 3 H s 17 -0.056083 2 O px 36 0.039643 3 H px 12 -0.034574 2 O s Vector 4 Occ=2.000000D+00 E=-3.452517D-01 Symmetry=a' - MO Center= -1.9D-01, 1.8D-02, 2.3D-32, r^2= 7.9D-01 + MO Center= -1.9D-01, 1.8D-02, -3.3D-16, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.515249 2 O px 12 -0.325015 2 O s @@ -7124,7 +7129,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.091427 2 O py 34 0.081163 3 H s Vector 5 Occ=2.000000D+00 E=-2.633801D-01 Symmetry=a" - MO Center= -1.1D-01, 5.5D-02, -1.3D-14, r^2= 7.4D-01 + MO Center= -1.1D-01, 5.5D-02, 2.3D-14, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.632215 2 O pz 19 0.416769 2 O pz @@ -7133,37 +7138,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.025779 3 H pz Vector 6 Occ=0.000000D+00 E=-4.169532D-02 Symmetry=a' - MO Center= 7.0D-01, 1.8D-01, 9.5D-15, r^2= 6.2D+00 + MO Center= 7.0D-01, 1.8D-01, -2.5D-14, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.505125 3 H s 3 0.390334 1 H s + 35 0.505126 3 H s 3 0.390334 1 H s 12 -0.279505 2 O s 34 0.278672 3 H s - 13 -0.246068 2 O s 2 0.210740 1 H s + 13 -0.246069 2 O s 2 0.210740 1 H s 14 -0.191735 2 O px 17 -0.162798 2 O px 11 -0.144823 2 O s 33 0.110116 3 H s - Vector 7 Occ=0.000000D+00 E= 1.475870D-02 Symmetry=a' - MO Center= 5.8D-01, 5.3D-01, -1.3D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.475868D-02 Symmetry=a' + MO Center= 5.8D-01, 5.3D-01, -1.2D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.098079 1 H s 35 -1.977004 3 H s - 2 0.394304 1 H s 34 -0.373874 3 H s - 21 -0.356959 2 O py 15 -0.205672 2 O py - 18 -0.186205 2 O py 20 0.132076 2 O px + 3 2.098080 1 H s 35 -1.977005 3 H s + 2 0.394305 1 H s 34 -0.373874 3 H s + 21 -0.356960 2 O py 15 -0.205672 2 O py + 18 -0.186205 2 O py 20 0.132077 2 O px 14 0.079941 2 O px 13 -0.077516 2 O s - Vector 8 Occ=0.000000D+00 E= 8.666479D-02 Symmetry=a' - MO Center= -2.1D-02, -4.2D-01, 1.1D-14, r^2= 1.0D+01 + Vector 8 Occ=0.000000D+00 E= 8.666478D-02 Symmetry=a' + MO Center= -2.1D-02, -4.2D-01, 4.6D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.855433 2 O s 35 -1.153041 3 H s - 20 1.081761 2 O px 2 -0.915578 1 H s - 34 -0.687868 3 H s 3 -0.558564 1 H s - 21 0.376779 2 O py 39 0.365730 3 H px - 8 0.312343 1 H py 14 -0.269698 2 O px + 13 2.855434 2 O s 35 -1.153043 3 H s + 20 1.081761 2 O px 2 -0.915577 1 H s + 34 -0.687868 3 H s 3 -0.558562 1 H s + 21 0.376778 2 O py 39 0.365731 3 H px + 8 0.312343 1 H py 14 -0.269699 2 O px Vector 9 Occ=0.000000D+00 E= 1.064157D-01 Symmetry=a" - MO Center= -2.6D-01, -2.2D-02, -2.8D-14, r^2= 5.9D+00 + MO Center= -2.6D-01, -2.2D-02, -2.5D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.251323 2 O pz 19 -0.293681 2 O pz @@ -7171,37 +7176,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.105029 3 H pz 31 -0.027268 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.102886D-01 Symmetry=a' - MO Center= 3.1D-01, -2.4D-01, 1.3D-14, r^2= 7.0D+00 + MO Center= 3.1D-01, -2.4D-01, 1.2D-14, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.188168 3 H s 20 0.995567 2 O px - 34 -0.764047 3 H s 2 -0.614627 1 H s - 21 0.582957 2 O py 3 -0.517626 1 H s + 35 1.188170 3 H s 20 0.995567 2 O px + 34 -0.764046 3 H s 2 -0.614628 1 H s + 21 0.582959 2 O py 3 -0.517629 1 H s 39 -0.350592 3 H px 12 0.321738 2 O s - 33 -0.215396 3 H s 40 0.182968 3 H py + 33 -0.215396 3 H s 40 0.182969 3 H py Vector 11 Occ=0.000000D+00 E= 1.236984D-01 Symmetry=a' - MO Center= 2.7D-01, 1.1D+00, -1.9D-16, r^2= 7.4D+00 + MO Center= 2.7D-01, 1.1D+00, 7.4D-16, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.205898 1 H s 35 -1.530323 3 H s - 13 -0.941041 2 O s 8 -0.661562 1 H py - 20 0.441551 2 O px 21 -0.437033 2 O py - 7 -0.330803 1 H px 39 0.330237 3 H px + 3 2.205899 1 H s 35 -1.530322 3 H s + 13 -0.941043 2 O s 8 -0.661562 1 H py + 20 0.441553 2 O px 21 -0.437035 2 O py + 7 -0.330804 1 H px 39 0.330237 3 H px 15 0.301027 2 O py 1 -0.217102 1 H s Vector 12 Occ=0.000000D+00 E= 1.635352D-01 Symmetry=a' - MO Center= -4.5D-01, -1.4D-01, -4.1D-16, r^2= 8.7D+00 + MO Center= -4.5D-01, -1.4D-01, 1.7D-17, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.605461 2 O py 35 2.266952 3 H s - 3 -2.204629 1 H s 34 2.150643 3 H s - 2 -2.006531 1 H s 20 -1.036217 2 O px + 21 2.605461 2 O py 35 2.266951 3 H s + 3 -2.204627 1 H s 34 2.150644 3 H s + 2 -2.006532 1 H s 20 -1.036217 2 O px 8 0.240221 1 H py 39 -0.236581 3 H px 40 0.215487 3 H py 18 0.209764 2 O py Vector 13 Occ=0.000000D+00 E= 2.015178D-01 Symmetry=a' - MO Center= 9.2D-02, 1.2D-01, 2.9D-15, r^2= 5.1D+00 + MO Center= 9.2D-02, 1.2D-01, 4.1D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.718227 2 O s 2 -2.302569 1 H s @@ -7211,220 +7216,220 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.376733 3 H py 21 0.233325 2 O py Vector 14 Occ=0.000000D+00 E= 2.540914D-01 Symmetry=a" - MO Center= 4.9D-01, 1.3D-01, 1.9D-15, r^2= 3.9D+00 + MO Center= 4.9D-01, 1.3D-01, 1.3D-15, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.140981 3 H pz 9 -0.961382 1 H pz + 41 1.140981 3 H pz 9 -0.961381 1 H pz 22 -0.112484 2 O pz 29 0.061421 2 O d -1 24 -0.031799 2 O d -1 Vector 15 Occ=0.000000D+00 E= 2.652135D-01 Symmetry=a' - MO Center= -5.1D-02, 6.9D-02, 5.1D-15, r^2= 5.3D+00 + MO Center= -5.1D-02, 6.9D-02, 6.5D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.593422 2 O s 2 -2.431929 1 H s + 13 4.593421 2 O s 2 -2.431929 1 H s 34 -2.144696 3 H s 20 1.835408 2 O px 21 0.768134 2 O py 7 -0.702517 1 H px 40 -0.632296 3 H py 17 0.589496 2 O px - 3 -0.428511 1 H s 39 -0.386035 3 H px + 3 -0.428510 1 H s 39 -0.386035 3 H px Vector 16 Occ=0.000000D+00 E= 2.945578D-01 Symmetry=a" - MO Center= 2.0D-01, 2.9D-01, -5.9D-16, r^2= 4.4D+00 + MO Center= 2.0D-01, 2.9D-01, -4.5D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.264981 1 H pz 22 -1.268802 2 O pz + 9 1.264982 1 H pz 22 -1.268802 2 O pz 41 1.024481 3 H pz 19 -0.519346 2 O pz 16 -0.158719 2 O pz Vector 17 Occ=0.000000D+00 E= 4.144381D-01 Symmetry=a' - MO Center= 3.4D-01, 2.5D-01, -4.9D-16, r^2= 5.4D+00 + MO Center= 3.4D-01, 2.5D-01, -3.5D-19, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.144208 2 O py 40 -1.956188 3 H py + 21 2.144208 2 O py 40 -1.956187 3 H py 7 1.778394 1 H px 8 -1.207763 1 H py 3 -1.012642 1 H s 35 1.007560 3 H s 20 -0.808575 2 O px 39 -0.557973 3 H px - 18 0.236089 2 O py 34 -0.208945 3 H s + 18 0.236090 2 O py 34 -0.208943 3 H s Vector 18 Occ=0.000000D+00 E= 4.567882D-01 Symmetry=a' - MO Center= 9.8D-01, -6.4D-01, 1.5D-16, r^2= 3.9D+00 + MO Center= 9.8D-01, -6.4D-01, -3.2D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.894061 2 O s 34 -3.710000 3 H s - 39 2.129871 3 H px 12 1.869659 2 O s - 40 -1.536976 3 H py 35 -1.021656 3 H s + 13 3.894059 2 O s 34 -3.710003 3 H s + 39 2.129872 3 H px 12 1.869658 2 O s + 40 -1.536978 3 H py 35 -1.021656 3 H s 17 0.528825 2 O px 33 -0.435052 3 H s 20 0.431460 2 O px 7 0.427777 1 H px Vector 19 Occ=0.000000D+00 E= 4.860503D-01 Symmetry=a' - MO Center= 2.0D-01, 1.2D+00, -4.1D-16, r^2= 4.0D+00 + MO Center= 2.0D-01, 1.2D+00, -3.3D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 5.996941 1 H s 8 -3.364534 1 H py - 34 -3.230658 3 H s 13 -2.527990 2 O s - 40 -1.454171 3 H py 3 1.400122 1 H s - 39 1.208494 3 H px 12 -1.186820 2 O s + 2 5.996941 1 H s 8 -3.364535 1 H py + 34 -3.230655 3 H s 13 -2.527993 2 O s + 40 -1.454170 3 H py 3 1.400121 1 H s + 39 1.208492 3 H px 12 -1.186822 2 O s 21 -1.185366 2 O py 18 -1.032163 2 O py Vector 20 Occ=0.000000D+00 E= 5.889881D-01 Symmetry=a' - MO Center= -1.9D-02, 4.7D-02, -1.8D-16, r^2= 4.2D+00 + MO Center= -1.9D-02, 4.7D-02, -1.5D-17, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -6.476664 3 H s 2 6.071094 1 H s - 21 -2.221596 2 O py 8 -1.880749 1 H py + 21 -2.221595 2 O py 8 -1.880749 1 H py 40 -1.583664 3 H py 39 1.466835 3 H px 18 -1.026088 2 O py 20 0.893734 2 O px 35 -0.884658 3 H s 3 0.837824 1 H s Vector 21 Occ=0.000000D+00 E= 6.959488D-01 Symmetry=a' - MO Center= 2.3D-01, 1.9D-01, 1.1D-16, r^2= 3.3D+00 + MO Center= 2.3D-01, 1.9D-01, -1.4D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 6.185702 2 O s 34 -4.191812 3 H s + 13 6.185701 2 O s 34 -4.191812 3 H s 2 -4.090834 1 H s 20 1.437260 2 O px 12 1.416368 2 O s 39 0.744096 3 H px - 1 0.596638 1 H s 33 0.582078 3 H s + 1 0.596638 1 H s 33 0.582079 3 H s 30 -0.571903 2 O d 0 21 0.530794 2 O py Vector 22 Occ=0.000000D+00 E= 8.718313D-01 Symmetry=a" - MO Center= -4.2D-01, -5.3D-02, -1.9D-17, r^2= 2.0D+00 + MO Center= -4.2D-01, -5.3D-02, -1.4D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.028416 2 O d 1 22 -0.787420 2 O pz - 41 0.591799 3 H pz 9 0.578528 1 H pz - 29 -0.340220 2 O d -1 16 -0.243446 2 O pz + 41 0.591801 3 H pz 9 0.578527 1 H pz + 29 -0.340218 2 O d -1 16 -0.243446 2 O pz 19 0.077531 2 O pz 38 -0.025760 3 H pz Vector 23 Occ=0.000000D+00 E= 8.811035D-01 Symmetry=a' - MO Center= -4.1D-01, -5.8D-02, -4.2D-16, r^2= 2.1D+00 + MO Center= -4.1D-01, -5.8D-02, -1.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.871775 2 O s 32 -0.718005 2 O d 2 7 0.684280 1 H px 34 -0.647737 3 H s - 39 0.646626 3 H px 2 -0.597276 1 H s + 39 0.646626 3 H px 2 -0.597275 1 H s 28 -0.584958 2 O d -2 30 0.573622 2 O d 0 12 0.567030 2 O s 20 -0.532117 2 O px Vector 24 Occ=0.000000D+00 E= 9.101650D-01 Symmetry=a" - MO Center= 8.9D-03, 4.6D-02, 6.8D-17, r^2= 2.1D+00 + MO Center= 8.9D-03, 4.6D-02, -3.9D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.125287 2 O d -1 9 -0.765317 1 H pz - 41 0.734910 3 H pz 31 0.382224 2 O d 1 + 29 1.125288 2 O d -1 9 -0.765318 1 H pz + 41 0.734909 3 H pz 31 0.382222 2 O d 1 38 -0.066687 3 H pz 6 0.054893 1 H pz - 22 0.037715 2 O pz 16 0.033295 2 O pz + 22 0.037716 2 O pz 16 0.033296 2 O pz Vector 25 Occ=0.000000D+00 E= 1.006124D+00 Symmetry=a' - MO Center= 8.8D-02, 1.5D-01, 3.6D-17, r^2= 2.0D+00 + MO Center= 8.8D-02, 1.5D-01, -9.4D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.239775 2 O s 2 -2.469805 1 H s - 34 -2.264455 3 H s 12 1.353605 2 O s + 13 3.239775 2 O s 2 -2.469804 1 H s + 34 -2.264456 3 H s 12 1.353605 2 O s 17 1.065112 2 O px 8 0.749028 1 H py 20 0.704533 2 O px 40 -0.600143 3 H py 33 0.547323 3 H s 30 0.532739 2 O d 0 Vector 26 Occ=0.000000D+00 E= 1.133995D+00 Symmetry=a" - MO Center= 1.5D-01, 1.8D-01, -1.9D-16, r^2= 1.6D+00 + MO Center= 1.5D-01, 1.8D-01, 4.5D-19, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.569708 2 O pz 16 -0.944179 2 O pz 9 -0.649310 1 H pz 41 -0.552016 3 H pz - 31 -0.368016 2 O d 1 29 0.197080 2 O d -1 + 31 -0.368016 2 O d 1 29 0.197079 2 O d -1 22 0.132821 2 O pz 38 0.050819 3 H pz Vector 27 Occ=0.000000D+00 E= 1.160602D+00 Symmetry=a' - MO Center= -2.4D-01, -1.5D-01, 1.7D-16, r^2= 2.0D+00 + MO Center= -2.4D-01, -1.5D-01, 3.8D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.582818 1 H s 34 -3.729865 3 H s + 2 4.582819 1 H s 34 -3.729865 3 H s 18 -1.900812 2 O py 8 -1.568865 1 H py 39 1.409646 3 H px 21 -0.968571 2 O py - 13 -0.826587 2 O s 40 -0.728500 3 H py + 13 -0.826586 2 O s 40 -0.728500 3 H py 28 0.610911 2 O d -2 15 0.601737 2 O py Vector 28 Occ=0.000000D+00 E= 1.253787D+00 Symmetry=a' - MO Center= -3.5D-01, 1.2D-01, -1.1D-16, r^2= 1.8D+00 + MO Center= -3.5D-01, 1.2D-01, -2.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.783152 2 O s 17 1.615145 2 O px - 34 -1.510822 3 H s 1 -0.905061 1 H s + 13 1.783153 2 O s 17 1.615145 2 O px + 34 -1.510820 3 H s 1 -0.905061 1 H s 30 -0.729296 2 O d 0 33 -0.686747 3 H s 14 -0.669995 2 O px 11 0.507152 2 O s - 2 0.488422 1 H s 8 -0.430078 1 H py + 2 0.488420 1 H s 8 -0.430077 1 H py Vector 29 Occ=0.000000D+00 E= 1.653276D+00 Symmetry=a' - MO Center= 3.0D-01, 1.4D-01, -6.1D-18, r^2= 1.8D+00 + MO Center= 3.0D-01, 1.4D-01, -3.4D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.991878 2 O py 2 -0.808564 1 H s + 21 0.991877 2 O py 2 -0.808563 1 H s 34 0.778439 3 H s 7 0.770970 1 H px 4 -0.754880 1 H px 37 0.711593 3 H py 18 0.667801 2 O py 40 -0.564102 3 H py 39 -0.526910 3 H px 3 -0.467000 1 H s Vector 30 Occ=0.000000D+00 E= 1.674151D+00 Symmetry=a" - MO Center= 3.1D-01, -2.6D-02, -4.4D-17, r^2= 1.5D+00 + MO Center= 3.1D-01, -2.6D-02, 7.5D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.049525 3 H pz 6 -0.771638 1 H pz + 38 1.049526 3 H pz 6 -0.771638 1 H pz 29 0.741020 2 O d -1 31 0.349937 2 O d 1 - 41 -0.165725 3 H pz 19 -0.088708 2 O pz + 41 -0.165725 3 H pz 19 -0.088709 2 O pz 9 0.086054 1 H pz 24 -0.065283 2 O d -1 22 0.048690 2 O pz 16 0.037594 2 O pz Vector 31 Occ=0.000000D+00 E= 1.771458D+00 Symmetry=a" - MO Center= 3.0D-01, 3.8D-01, -3.3D-19, r^2= 1.4D+00 + MO Center= 3.0D-01, 3.8D-01, 4.0D-19, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.117077 1 H pz 38 0.792682 3 H pz - 19 -0.732194 2 O pz 31 0.562537 2 O d 1 + 6 1.117078 1 H pz 38 0.792682 3 H pz + 19 -0.732193 2 O pz 31 0.562537 2 O d 1 29 -0.384117 2 O d -1 22 0.200241 2 O pz - 41 -0.122289 3 H pz 9 -0.113359 1 H pz + 41 -0.122288 3 H pz 9 -0.113359 1 H pz 26 -0.054462 2 O d 1 16 0.041604 2 O pz Vector 32 Occ=0.000000D+00 E= 1.970545D+00 Symmetry=a' - MO Center= 4.9D-01, -2.4D-01, 7.2D-17, r^2= 1.2D+00 + MO Center= 4.9D-01, -2.4D-01, 1.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.920092 3 H s 2 -1.428032 1 H s 18 1.262434 2 O py 39 -0.994403 3 H px 40 0.863204 3 H py 8 0.789094 1 H py - 15 -0.708227 2 O py 37 -0.673348 3 H py - 36 0.619286 3 H px 12 -0.560915 2 O s + 15 -0.708226 2 O py 37 -0.673348 3 H py + 36 0.619286 3 H px 12 -0.560916 2 O s Vector 33 Occ=0.000000D+00 E= 2.034888D+00 Symmetry=a' - MO Center= 1.8D-01, 2.0D-01, -4.8D-17, r^2= 1.7D+00 + MO Center= 1.8D-01, 2.0D-01, -7.9D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.509638 2 O s 13 1.138806 2 O s 4 1.100418 1 H px 32 -1.018315 2 O d 2 2 -1.010144 1 H s 28 -0.934864 2 O d -2 34 -0.847353 3 H s 37 0.811801 3 H py - 36 0.687255 3 H px 11 -0.597824 2 O s + 36 0.687256 3 H px 11 -0.597823 2 O s Vector 34 Occ=0.000000D+00 E= 2.144692D+00 Symmetry=a' - MO Center= 2.2D-01, 5.8D-01, -5.2D-17, r^2= 1.3D+00 + MO Center= 2.2D-01, 5.8D-01, -8.8D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.818681 1 H s 12 -1.491184 2 O s - 11 1.317284 2 O s 8 -1.175550 1 H py - 13 -0.966732 2 O s 18 -0.900483 2 O py - 5 0.859120 1 H py 36 0.583380 3 H px + 2 1.818682 1 H s 12 -1.491183 2 O s + 11 1.317284 2 O s 8 -1.175551 1 H py + 13 -0.966732 2 O s 18 -0.900484 2 O py + 5 0.859121 1 H py 36 0.583380 3 H px 10 0.568999 2 O s 33 -0.509229 3 H s Vector 35 Occ=0.000000D+00 E= 2.333671D+00 Symmetry=a' - MO Center= 1.4D-01, 1.8D-01, 1.8D-17, r^2= 1.8D+00 + MO Center= 1.4D-01, 1.8D-01, -4.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.530613 1 H s 34 -4.259583 3 H s + 2 4.530613 1 H s 34 -4.259582 3 H s 18 -3.719496 2 O py 1 2.246071 1 H s 33 -2.076596 3 H s 28 -1.540387 2 O d -2 - 8 -1.470625 1 H py 32 1.380370 2 O d 2 + 8 -1.470625 1 H py 32 1.380369 2 O d 2 17 1.369891 2 O px 21 -1.168200 2 O py Vector 36 Occ=0.000000D+00 E= 2.581573D+00 Symmetry=a' - MO Center= 9.9D-02, 1.1D-01, 1.6D-17, r^2= 1.7D+00 + MO Center= 9.9D-02, 1.1D-01, 2.7D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.668687 2 O s 13 4.486386 2 O s @@ -7434,17 +7439,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -1.002369 2 O d 0 5 0.876262 1 H py Vector 37 Occ=0.000000D+00 E= 3.171853D+00 Symmetry=a" - MO Center= -1.7D-01, 3.1D-02, -5.0D-19, r^2= 7.5D-01 + MO Center= -1.7D-01, 3.1D-02, -1.5D-18, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.185888 2 O d 1 31 -0.707369 2 O d 1 41 -0.361693 3 H pz 22 0.301628 2 O pz - 9 -0.226701 1 H pz 19 0.166590 2 O pz - 24 -0.120252 2 O d -1 38 0.090462 3 H pz - 6 0.066976 1 H pz 29 0.059505 2 O d -1 + 9 -0.226700 1 H pz 19 0.166590 2 O pz + 24 -0.120251 2 O d -1 38 0.090462 3 H pz + 6 0.066976 1 H pz 29 0.059504 2 O d -1 Vector 38 Occ=0.000000D+00 E= 3.181421D+00 Symmetry=a' - MO Center= -1.7D-01, 3.9D-02, -1.3D-18, r^2= 7.8D-01 + MO Center= -1.7D-01, 3.9D-02, 8.5D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.840085 2 O d 2 23 0.692920 2 O d -2 @@ -7454,34 +7459,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.254175 2 O px 30 0.238048 2 O d 0 Vector 39 Occ=0.000000D+00 E= 3.194079D+00 Symmetry=a" - MO Center= -1.3D-01, 5.8D-02, 1.3D-18, r^2= 7.6D-01 + MO Center= -1.3D-01, 5.8D-02, -1.7D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.195852 2 O d -1 29 -0.722942 2 O d -1 - 9 0.399492 1 H pz 41 -0.228767 3 H pz - 6 -0.142859 1 H pz 26 0.123499 2 O d 1 + 9 0.399492 1 H pz 41 -0.228766 3 H pz + 6 -0.142859 1 H pz 26 0.123498 2 O d 1 22 -0.089250 2 O pz 31 -0.089281 2 O d 1 38 0.061715 3 H pz 19 -0.041261 2 O pz Vector 40 Occ=0.000000D+00 E= 3.453489D+00 Symmetry=a' - MO Center= -3.0D-02, 4.0D-02, -9.0D-18, r^2= 8.6D-01 + MO Center= -3.0D-02, 4.0D-02, 5.2D-19, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.084529 2 O s 13 1.354483 2 O s 17 1.304136 2 O px 34 -1.210856 3 H s - 33 -1.117374 3 H s 2 -1.081818 1 H s + 33 -1.117373 3 H s 2 -1.081818 1 H s 25 -1.053081 2 O d 0 1 -0.936531 1 H s 36 0.728177 3 H px 5 0.638292 1 H py Vector 41 Occ=0.000000D+00 E= 3.699475D+00 Symmetry=a' - MO Center= -8.6D-02, 1.1D-01, 2.1D-19, r^2= 8.8D-01 + MO Center= -8.6D-02, 1.1D-01, 3.1D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.451505 1 H s 18 -2.165983 2 O py 1 1.639323 1 H s 34 -1.630032 3 H s - 5 -0.982489 1 H py 12 -0.984083 2 O s + 5 -0.982489 1 H py 12 -0.984082 2 O s 23 -0.924047 2 O d -2 33 -0.919116 3 H s - 27 0.896079 2 O d 2 8 -0.839208 1 H py + 27 0.896078 2 O d 2 8 -0.839208 1 H py center of mass @@ -7490,9 +7495,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 4.154028476745 0.806862880303 0.000000000000 - 0.806862880303 2.789174401373 0.000000000000 - 0.000000000000 0.000000000000 6.943202878118 + 4.154028474436 0.806862881074 0.000000000000 + 0.806862881074 2.789174401350 0.000000000000 + 0.000000000000 0.000000000000 6.943202875786 Multipole analysis of the density --------------------------------- @@ -7501,19 +7506,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.674561 0.705437 0.705437 -0.736314 + 1 1 0 0 0.674561 0.705438 0.705438 -0.736314 1 0 1 0 0.226434 -0.606610 -0.606610 1.439654 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 2 0 0 -4.765814 -3.685135 -3.685135 2.604455 2 1 1 0 -0.446314 0.264814 0.264814 -0.975942 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -3.506526 -3.906717 -3.906717 4.306908 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -5.928770 -2.964385 -2.964385 0.000000 - Parallel integral file used 5 records with 0 large values + Parallel integral file used 8 records with 0 large values Line search: step= 1.00 grad=-4.6D-02 hess= 3.7D-02 energy= -76.429578 mode=downhill @@ -7536,12 +7541,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.20368976 0.91493074 0.00000000 - 2 O 8.0000 -0.14247270 0.00803024 0.00000000 - 3 H 1.0000 0.68534611 -0.50331300 0.00000000 - 4 X O 0.0000 2.10641217 -1.67860645 0.00000000 - 5 X H 0.0000 2.06557484 -2.26417437 -0.76644731 - 6 X H 0.0000 2.06557484 -2.26417437 0.76644731 + 1 H 1.0000 0.20368952 0.91493095 0.00000000 + 2 O 8.0000 -0.14247276 0.00803037 0.00000000 + 3 H 1.0000 0.68534624 -0.50331304 0.00000000 + 4 X O 0.0000 2.10641224 -1.67860655 0.00000000 + 5 X H 0.0000 2.06557489 -2.26417447 -0.76644731 + 6 X H 0.0000 2.06557489 -2.26417447 0.76644731 Atomic Mass ----------- @@ -7550,13 +7555,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.0652452152 + Effective nuclear repulsion energy (a.u.) 9.0652439605 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.4738406978 0.8992444003 0.0000000000 + -0.4738418173 0.8992466386 0.0000000000 Symmetry information -------------------- @@ -7607,7 +7612,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -7631,8 +7636,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -7649,7 +7654,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -7664,16 +7669,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004140090 - DFT-D3 Model - s8 scale factor : -0.000004140083 - sr6 scale factor : - Loading old vectors from job with title : H2O with Xs @@ -7692,12 +7694,13 @@ H2O with Xs 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 8.6 - Time prior to 1st pass: 8.6 + Time after variat. SCF: 5.2 + Time prior to 1st pass: 5.2 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57349 + Max. records in memory = 4 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -7706,49 +7709,50 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 305840 + Max. records in memory = 12 Max. recs in file = 3148870 - Grid integrated density: 10.000000133729 + Grid integrated density: 10.000000133731 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.66 12658192 - Stack Space remaining (MW): 13.11 13106812 + Heap Space remaining (MW): 25.80 25802258 + Stack Space remaining (MW): 26.21 26214012 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4316736076 -8.55D+01 3.03D-03 1.12D-02 8.8 - Grid integrated density: 10.000000131501 + d= 0,ls=0.0,diis 1 -76.4316736187 -8.55D+01 3.03D-03 1.12D-02 5.3 + Grid integrated density: 10.000000131502 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4328164809 -1.14D-03 7.00D-04 7.95D-04 8.8 - Grid integrated density: 10.000000134799 + d= 0,ls=0.0,diis 2 -76.4328164805 -1.14D-03 7.00D-04 7.95D-04 5.3 + Grid integrated density: 10.000000134801 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4327520443 6.44D-05 3.97D-04 1.55D-03 8.9 - Grid integrated density: 10.000000133029 + d= 0,ls=0.0,diis 3 -76.4327520442 6.44D-05 3.97D-04 1.55D-03 5.3 + Grid integrated density: 10.000000133031 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4328957929 -1.44D-04 6.28D-05 1.97D-05 9.0 - Grid integrated density: 10.000000133029 + d= 0,ls=0.0,diis 4 -76.4328957924 -1.44D-04 6.28D-05 1.97D-05 5.4 + Grid integrated density: 10.000000133030 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4328978890 -2.10D-06 8.86D-06 3.37D-07 9.1 - Grid integrated density: 10.000000133018 + d= 0,ls=0.0,diis 5 -76.4328978885 -2.10D-06 8.86D-06 3.37D-07 5.4 + Grid integrated density: 10.000000133019 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4328979272 -3.82D-08 9.74D-07 6.62D-09 9.1 + d= 0,ls=0.0,diis 6 -76.4328979267 -3.82D-08 9.74D-07 6.62D-09 5.5 - Total DFT energy = -76.432897927214 - One electron energy = -122.677954850524 - Coulomb energy = 46.477699240906 - Exchange-Corr. energy = -9.297883392739 - Nuclear repulsion energy = 9.065245215226 + Total DFT energy = -76.432897926715 + One electron energy = -122.677952655139 + Coulomb energy = 46.477698172681 + Exchange-Corr. energy = -9.297883264686 + Nuclear repulsion energy = 9.065243960519 - Dispersion correction = -0.000004140083 + Dispersion correction = -0.000004140090 - Numeric. integr. density = 10.000000133018 + Numeric. integr. density = 10.000000133019 - Total iterative time = 0.5s + Total iterative time = 0.3s @@ -7765,13 +7769,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878599D+01 Symmetry=a' - MO Center= -1.4D-01, 8.1D-03, 6.1D-28, r^2= 1.5D-02 + MO Center= -1.4D-01, 8.1D-03, -3.9D-28, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004549 2 O s - Vector 2 Occ=2.000000D+00 E=-9.417041D-01 Symmetry=a' - MO Center= 5.6D-02, 7.6D-02, -3.5D-17, r^2= 4.9D-01 + Vector 2 Occ=2.000000D+00 E=-9.417040D-01 Symmetry=a' + MO Center= 5.6D-02, 7.6D-02, 3.7D-17, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.449287 2 O s 12 0.360549 2 O s @@ -7781,7 +7785,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -0.037479 3 H s 2 -0.037022 1 H s Vector 3 Occ=2.000000D+00 E=-4.788072D-01 Symmetry=a' - MO Center= 6.8D-02, 7.8D-02, 1.0D-18, r^2= 7.8D-01 + MO Center= 6.8D-02, 7.8D-02, -1.1D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.488610 2 O py 1 0.363859 1 H s @@ -7791,17 +7795,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.039796 3 H px 28 -0.034482 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.534000D-01 Symmetry=a' - MO Center= -1.9D-01, -8.9D-03, -3.0D-17, r^2= 7.6D-01 + MO Center= -1.9D-01, -8.9D-03, 1.3D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.514944 2 O px 12 -0.345637 2 O s 17 0.262189 2 O px 1 0.220275 1 H s - 33 0.220584 3 H s 11 -0.179072 2 O s + 33 0.220584 3 H s 11 -0.179071 2 O s 15 0.174077 2 O py 13 -0.107507 2 O s 18 0.088495 2 O py 2 0.075035 1 H s Vector 5 Occ=2.000000D+00 E=-2.664091D-01 Symmetry=a" - MO Center= -9.8D-02, 2.3D-02, -4.7D-16, r^2= 7.3D-01 + MO Center= -9.8D-02, 2.3D-02, 1.2D-15, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631905 2 O pz 19 0.415188 2 O pz @@ -7809,8 +7813,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.028189 3 H pz 9 0.027692 1 H pz 41 0.027655 3 H pz - Vector 6 Occ=0.000000D+00 E=-3.772369D-02 Symmetry=a' - MO Center= 7.0D-01, 2.9D-01, -2.2D-15, r^2= 6.4D+00 + Vector 6 Occ=0.000000D+00 E=-3.772371D-02 Symmetry=a' + MO Center= 7.0D-01, 2.9D-01, 7.7D-16, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.471628 3 H s 3 0.467131 1 H s @@ -7819,151 +7823,151 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.166941 2 O px 17 -0.143113 2 O px 11 -0.138730 2 O s 33 0.070644 3 H s - Vector 7 Occ=0.000000D+00 E= 1.796152D-02 Symmetry=a' - MO Center= 6.8D-01, 2.9D-01, 8.1D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.796151D-02 Symmetry=a' + MO Center= 6.8D-01, 2.9D-01, -2.2D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.227231 1 H s 35 -2.222888 3 H s + 3 2.227231 1 H s 35 -2.222887 3 H s 2 0.395634 1 H s 34 -0.394717 3 H s 21 -0.372183 2 O py 15 -0.191141 2 O py 18 -0.178809 2 O py 20 0.126174 2 O px 14 0.064971 2 O px 17 0.060613 2 O px - Vector 8 Occ=0.000000D+00 E= 8.930924D-02 Symmetry=a' - MO Center= -3.5D-01, -7.5D-02, 4.8D-15, r^2= 9.6D+00 + Vector 8 Occ=0.000000D+00 E= 8.930923D-02 Symmetry=a' + MO Center= -3.5D-01, -7.5D-02, -3.1D-15, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.019548 2 O s 20 1.271456 2 O px - 2 -0.983489 1 H s 34 -0.974709 3 H s - 35 -0.816673 3 H s 3 -0.800695 1 H s + 13 3.019547 2 O s 20 1.271456 2 O px + 2 -0.983489 1 H s 34 -0.974708 3 H s + 35 -0.816674 3 H s 3 -0.800695 1 H s 21 0.431007 2 O py 8 0.314787 1 H py 39 0.296650 3 H px 14 -0.249510 2 O px Vector 9 Occ=0.000000D+00 E= 1.063199D-01 Symmetry=a" - MO Center= -2.7D-01, -3.4D-02, -2.4D-14, r^2= 5.9D+00 + MO Center= -2.7D-01, -3.4D-02, 1.5D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.258813 2 O pz 19 -0.286137 2 O pz - 16 -0.253430 2 O pz 9 -0.130942 1 H pz + 16 -0.253430 2 O pz 9 -0.130943 1 H pz 41 -0.129363 3 H pz 31 -0.030605 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.177861D-01 Symmetry=a' - MO Center= 2.9D-01, 1.2D-01, 1.4D-14, r^2= 7.8D+00 + MO Center= 2.9D-01, 1.2D-01, 7.1D-16, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.128918 2 O s 20 -0.872700 2 O px - 35 -0.628256 3 H s 3 -0.549165 1 H s - 34 0.352206 3 H s 2 0.344478 1 H s - 8 0.326108 1 H py 39 0.325183 3 H px - 21 -0.305565 2 O py 12 -0.276084 2 O s + 13 1.128916 2 O s 20 -0.872701 2 O px + 35 -0.628260 3 H s 3 -0.549161 1 H s + 34 0.352207 3 H s 2 0.344479 1 H s + 8 0.326107 1 H py 39 0.325183 3 H px + 21 -0.305566 2 O py 12 -0.276085 2 O s - Vector 11 Occ=0.000000D+00 E= 1.294791D-01 Symmetry=a' - MO Center= 6.4D-01, 3.2D-01, -3.6D-16, r^2= 7.7D+00 + Vector 11 Occ=0.000000D+00 E= 1.294790D-01 Symmetry=a' + MO Center= 6.4D-01, 3.2D-01, 4.4D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.185579 1 H s 35 -2.153144 3 H s - 21 -0.631878 2 O py 39 0.576974 3 H px - 8 -0.557215 1 H py 15 0.333338 2 O py - 7 -0.322656 1 H px 40 -0.237749 3 H py - 20 0.223516 2 O px 1 -0.184608 1 H s + 3 2.185580 1 H s 35 -2.153142 3 H s + 21 -0.631877 2 O py 39 0.576973 3 H px + 8 -0.557216 1 H py 15 0.333338 2 O py + 7 -0.322657 1 H px 40 -0.237748 3 H py + 20 0.223517 2 O px 1 -0.184608 1 H s - Vector 12 Occ=0.000000D+00 E= 1.639349D-01 Symmetry=a' - MO Center= -4.6D-01, -1.0D-01, 7.2D-19, r^2= 8.5D+00 + Vector 12 Occ=0.000000D+00 E= 1.639348D-01 Symmetry=a' + MO Center= -4.6D-01, -1.0D-01, -4.8D-16, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.637679 2 O py 3 -2.317369 1 H s - 35 2.320820 3 H s 2 -2.200103 1 H s + 21 2.637679 2 O py 3 -2.317368 1 H s + 35 2.320820 3 H s 2 -2.200102 1 H s 34 2.208260 3 H s 20 -0.897486 2 O px - 8 0.277648 1 H py 18 0.233160 2 O py - 39 -0.207660 3 H px 40 0.195116 3 H py + 8 0.277647 1 H py 18 0.233160 2 O py + 39 -0.207661 3 H px 40 0.195116 3 H py Vector 13 Occ=0.000000D+00 E= 2.091391D-01 Symmetry=a' - MO Center= 1.6D-01, 1.1D-01, 1.1D-15, r^2= 4.8D+00 + MO Center= 1.6D-01, 1.1D-01, -2.6D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.592970 2 O s 2 -2.216650 1 H s + 13 4.592971 2 O s 2 -2.216650 1 H s 34 -2.207140 3 H s 20 0.591278 2 O px 7 0.585881 1 H px 40 0.455924 3 H py 3 -0.403768 1 H s 35 -0.404571 3 H s - 39 0.393065 3 H px 17 0.206934 2 O px + 39 0.393065 3 H px 17 0.206935 2 O px Vector 14 Occ=0.000000D+00 E= 2.592977D-01 Symmetry=a" - MO Center= 4.7D-01, 2.1D-01, -5.1D-16, r^2= 3.8D+00 + MO Center= 4.7D-01, 2.1D-01, 4.1D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -1.107436 3 H pz 9 1.098575 1 H pz + 41 -1.107436 3 H pz 9 1.098574 1 H pz 29 -0.064944 2 O d -1 24 0.033463 2 O d -1 Vector 15 Occ=0.000000D+00 E= 2.635426D-01 Symmetry=a' - MO Center= -3.3D-02, 4.5D-02, 7.5D-15, r^2= 5.3D+00 + MO Center= -3.3D-02, 4.5D-02, -1.3D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.755311 2 O s 2 -2.368869 1 H s - 34 -2.356683 3 H s 20 1.900353 2 O px + 34 -2.356682 3 H s 20 1.900353 2 O px 7 -0.657127 1 H px 21 0.647778 2 O py 17 0.625835 2 O px 40 -0.552451 3 H py 3 -0.406451 1 H s 35 -0.403225 3 H s Vector 16 Occ=0.000000D+00 E= 2.935272D-01 Symmetry=a" - MO Center= 2.7D-01, 1.5D-01, 2.0D-16, r^2= 4.4D+00 + MO Center= 2.7D-01, 1.5D-01, -2.9D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.262172 2 O pz 9 1.147914 1 H pz - 41 1.136043 3 H pz 19 -0.545336 2 O pz + 22 -1.262172 2 O pz 9 1.147915 1 H pz + 41 1.136042 3 H pz 19 -0.545336 2 O pz 16 -0.161889 2 O pz 31 0.026783 2 O d 1 - Vector 17 Occ=0.000000D+00 E= 4.234406D-01 Symmetry=a' - MO Center= 3.7D-01, 1.8D-01, 3.0D-17, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.234405D-01 Symmetry=a' + MO Center= 3.7D-01, 1.8D-01, -2.3D-19, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -2.252838 3 H py 21 2.117130 2 O py - 7 1.815048 1 H px 8 -1.453905 1 H py + 40 -2.252836 3 H py 21 2.117130 2 O py + 7 1.815048 1 H px 8 -1.453904 1 H py 3 -1.057238 1 H s 35 1.057042 3 H s - 2 0.729049 1 H s 34 -0.730898 3 H s + 2 0.729046 1 H s 34 -0.730896 3 H s 20 -0.718232 2 O px 39 -0.556299 3 H px Vector 18 Occ=0.000000D+00 E= 4.730428D-01 Symmetry=a' - MO Center= 6.5D-01, 2.2D-01, 6.7D-17, r^2= 5.0D+00 + MO Center= 6.5D-01, 2.2D-01, 6.4D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.994782 2 O s 34 -2.756969 3 H s - 2 -2.539826 1 H s 12 2.358717 2 O s - 39 1.553220 3 H px 8 1.496932 1 H py - 40 -0.860031 3 H py 7 0.696451 1 H px - 35 -0.623151 3 H s 3 -0.570263 1 H s + 13 4.994779 2 O s 34 -2.756978 3 H s + 2 -2.539814 1 H s 12 2.358717 2 O s + 39 1.553224 3 H px 8 1.496925 1 H py + 40 -0.860036 3 H py 7 0.696450 1 H px + 35 -0.623153 3 H s 3 -0.570260 1 H s - Vector 19 Occ=0.000000D+00 E= 4.939817D-01 Symmetry=a' - MO Center= 5.0D-01, 2.8D-01, -2.9D-17, r^2= 4.8D+00 + Vector 19 Occ=0.000000D+00 E= 4.939816D-01 Symmetry=a' + MO Center= 5.0D-01, 2.8D-01, -1.2D-17, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.219214 1 H s 34 -6.071164 3 H s - 8 -3.286978 1 H py 40 -2.329189 3 H py - 39 2.247052 3 H px 21 -1.364689 2 O py - 3 1.330597 1 H s 35 -1.302028 3 H s - 18 -1.132668 2 O py 20 0.447768 2 O px + 2 6.219215 1 H s 34 -6.071150 3 H s + 8 -3.286980 1 H py 40 -2.329186 3 H py + 39 2.247047 3 H px 21 -1.364689 2 O py + 3 1.330598 1 H s 35 -1.302026 3 H s + 18 -1.132668 2 O py 20 0.447766 2 O px Vector 20 Occ=0.000000D+00 E= 5.823183D-01 Symmetry=a' - MO Center= 1.7D-03, 5.5D-02, -5.0D-18, r^2= 4.1D+00 + MO Center= 1.7D-03, 5.5D-02, -1.0D-17, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.546974 1 H s 34 -6.574199 3 H s + 2 6.546972 1 H s 34 -6.574200 3 H s 21 -2.176533 2 O py 8 -2.010026 1 H py - 40 -1.576819 3 H py 39 1.270751 3 H px + 40 -1.576820 3 H py 39 1.270753 3 H px 18 -0.967000 2 O py 3 0.825055 1 H s - 35 -0.828373 3 H s 20 0.742277 2 O px + 35 -0.828373 3 H s 20 0.742278 2 O px Vector 21 Occ=0.000000D+00 E= 7.105098D-01 Symmetry=a' - MO Center= 2.2D-01, 1.3D-01, -1.6D-18, r^2= 3.1D+00 + MO Center= 2.2D-01, 1.3D-01, 1.0D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.942625 2 O s 2 -3.957650 1 H s - 34 -3.965319 3 H s 20 1.478130 2 O px - 12 1.279943 2 O s 30 -0.636095 2 O d 0 + 13 5.942626 2 O s 2 -3.957650 1 H s + 34 -3.965321 3 H s 20 1.478129 2 O px + 12 1.279944 2 O s 30 -0.636095 2 O d 0 1 0.560814 1 H s 33 0.559752 3 H s - 39 0.526307 3 H px 21 0.500909 2 O py + 39 0.526308 3 H px 21 0.500909 2 O py Vector 22 Occ=0.000000D+00 E= 8.720654D-01 Symmetry=a" - MO Center= -4.2D-01, -8.5D-02, 1.6D-15, r^2= 2.0D+00 + MO Center= -4.2D-01, -8.5D-02, 2.4D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.025190 2 O d 1 22 -0.799045 2 O pz @@ -7972,36 +7976,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.079658 2 O pz 38 -0.025444 3 H pz 6 -0.025314 1 H pz - Vector 23 Occ=0.000000D+00 E= 8.843102D-01 Symmetry=a' - MO Center= -3.6D-01, -6.5D-02, -1.1D-15, r^2= 2.2D+00 + Vector 23 Occ=0.000000D+00 E= 8.843101D-01 Symmetry=a' + MO Center= -3.6D-01, -6.5D-02, -3.2D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.111365 2 O s 32 -0.803816 2 O d 2 - 34 -0.751606 3 H s 2 -0.745912 1 H s + 13 1.111364 2 O s 32 -0.803815 2 O d 2 + 34 -0.751606 3 H s 2 -0.745911 1 H s 7 0.706895 1 H px 39 0.651069 3 H px 28 -0.614520 2 O d -2 12 0.565377 2 O s - 20 -0.466109 2 O px 30 0.450675 2 O d 0 + 20 -0.466110 2 O px 30 0.450676 2 O d 0 Vector 24 Occ=0.000000D+00 E= 9.139012D-01 Symmetry=a" - MO Center= 5.6D-03, 5.6D-02, 8.8D-17, r^2= 2.1D+00 + MO Center= 5.6D-03, 5.6D-02, -4.0D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.137835 2 O d -1 9 -0.786376 1 H pz - 41 0.785566 3 H pz 31 0.384712 2 O d 1 + 41 0.785565 3 H pz 31 0.384712 2 O d 1 38 -0.051921 3 H pz 6 0.051440 1 H pz Vector 25 Occ=0.000000D+00 E= 1.001796D+00 Symmetry=a' - MO Center= 5.9D-02, 7.8D-02, 1.7D-16, r^2= 2.1D+00 + MO Center= 5.9D-02, 7.8D-02, 2.2D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.615942 2 O s 2 -2.582369 1 H s - 34 -2.572378 3 H s 12 1.544847 2 O s - 17 1.183812 2 O px 8 0.756784 1 H py + 13 3.615940 2 O s 2 -2.582368 1 H s + 34 -2.572376 3 H s 12 1.544846 2 O s + 17 1.183811 2 O px 8 0.756784 1 H py 20 0.702821 2 O px 40 -0.631302 3 H py 30 0.541040 2 O d 0 14 -0.532904 2 O px Vector 26 Occ=0.000000D+00 E= 1.139496D+00 Symmetry=a" - MO Center= 1.8D-01, 1.2D-01, -7.2D-17, r^2= 1.6D+00 + MO Center= 1.8D-01, 1.2D-01, -1.6D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.599052 2 O pz 16 -0.945103 2 O pz @@ -8010,163 +8014,163 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 0.143966 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.169031D+00 Symmetry=a' - MO Center= -2.8D-01, -4.5D-02, -1.5D-16, r^2= 2.0D+00 + MO Center= -2.8D-01, -4.5D-02, 2.8D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.740266 1 H s 34 -4.707092 3 H s - 18 -1.870826 2 O py 8 -1.702302 1 H py - 39 1.539016 3 H px 40 -0.962331 3 H py + 2 4.740265 1 H s 34 -4.707088 3 H s + 18 -1.870826 2 O py 8 -1.702301 1 H py + 39 1.539016 3 H px 40 -0.962330 3 H py 21 -0.946505 2 O py 7 -0.635228 1 H px - 28 0.627169 2 O d -2 17 0.617032 2 O px + 28 0.627169 2 O d -2 17 0.617031 2 O px Vector 28 Occ=0.000000D+00 E= 1.262506D+00 Symmetry=a' - MO Center= -2.5D-01, -2.1D-02, -8.6D-16, r^2= 1.8D+00 + MO Center= -2.5D-01, -2.1D-02, -1.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.590855 2 O s 17 1.500444 2 O px - 1 -0.868945 1 H s 33 -0.860160 3 H s + 13 1.590857 2 O s 17 1.500445 2 O px + 1 -0.868945 1 H s 33 -0.860159 3 H s 30 -0.765941 2 O d 0 14 -0.617643 2 O px - 11 0.523383 2 O s 18 0.490116 2 O py - 12 -0.433792 2 O s 34 -0.424582 3 H s + 11 0.523383 2 O s 18 0.490115 2 O py + 12 -0.433791 2 O s 34 -0.424588 3 H s Vector 29 Occ=0.000000D+00 E= 1.680681D+00 Symmetry=a' - MO Center= 2.7D-01, 1.5D-01, -1.5D-17, r^2= 1.8D+00 + MO Center= 2.7D-01, 1.5D-01, 2.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.132189 1 H s 34 -1.129024 3 H s - 21 -1.064315 2 O py 18 -0.949860 2 O py + 2 1.132187 1 H s 34 -1.129023 3 H s + 21 -1.064315 2 O py 18 -0.949859 2 O py 7 -0.826352 1 H px 4 0.747597 1 H px 37 -0.658797 3 H py 39 0.652783 3 H px 28 -0.543361 2 O d -2 3 0.528522 1 H s Vector 30 Occ=0.000000D+00 E= 1.682697D+00 Symmetry=a" - MO Center= 2.5D-01, 1.3D-01, 1.7D-17, r^2= 1.5D+00 + MO Center= 2.5D-01, 1.3D-01, 8.5D-18, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.936460 3 H pz 6 0.926242 1 H pz - 29 -0.788775 2 O d -1 31 -0.270399 2 O d 1 + 38 -0.936460 3 H pz 6 0.926241 1 H pz + 29 -0.788775 2 O d -1 31 -0.270400 2 O d 1 41 0.115949 3 H pz 9 -0.113437 1 H pz 24 0.069101 2 O d -1 Vector 31 Occ=0.000000D+00 E= 1.796848D+00 Symmetry=a" - MO Center= 3.7D-01, 1.9D-01, 3.2D-20, r^2= 1.4D+00 + MO Center= 3.7D-01, 1.9D-01, -5.7D-19, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.999821 1 H pz 38 0.987674 3 H pz - 19 -0.805406 2 O pz 31 0.701769 2 O d 1 - 29 -0.244351 2 O d -1 22 0.166946 2 O pz + 6 0.999822 1 H pz 38 0.987673 3 H pz + 19 -0.805405 2 O pz 31 0.701769 2 O d 1 + 29 -0.244352 2 O d -1 22 0.166946 2 O pz 41 -0.075974 3 H pz 9 -0.075091 1 H pz 26 -0.061636 2 O d 1 Vector 32 Occ=0.000000D+00 E= 2.010005D+00 Symmetry=a' - MO Center= 1.8D-01, 1.1D-01, -1.2D-16, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.1D-01, -4.5D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.909180 2 O s 13 1.501754 2 O s - 34 -1.240877 3 H s 2 -1.210333 1 H s - 32 -1.118626 2 O d 2 4 1.039953 1 H px + 12 1.909179 2 O s 13 1.501753 2 O s + 34 -1.240878 3 H s 2 -1.210331 1 H s + 32 -1.118625 2 O d 2 4 1.039953 1 H px 37 0.918491 3 H py 28 -0.863110 2 O d -2 - 11 -0.786443 2 O s 36 0.603424 3 H px + 11 -0.786443 2 O s 36 0.603423 3 H px Vector 33 Occ=0.000000D+00 E= 2.060037D+00 Symmetry=a' - MO Center= 3.5D-01, 1.6D-01, 2.9D-17, r^2= 1.4D+00 + MO Center= 3.5D-01, 1.6D-01, -5.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.139400 1 H s 34 -2.136616 3 H s - 18 -1.388021 2 O py 8 -1.215956 1 H py + 2 2.139399 1 H s 34 -2.136614 3 H s + 18 -1.388020 2 O py 8 -1.215955 1 H py 40 -0.897585 3 H py 39 0.851926 3 H px - 15 0.821212 2 O py 5 0.795366 1 H py - 37 0.638316 3 H py 36 -0.498036 3 H px + 15 0.821211 2 O py 5 0.795365 1 H py + 37 0.638315 3 H py 36 -0.498037 3 H px Vector 34 Occ=0.000000D+00 E= 2.197019D+00 Symmetry=a' - MO Center= 3.8D-01, 2.0D-01, 3.8D-17, r^2= 1.3D+00 + MO Center= 3.8D-01, 2.0D-01, -6.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.520322 2 O s 11 1.423312 2 O s - 13 -0.933885 2 O s 36 0.785210 3 H px - 2 0.713973 1 H s 8 -0.654339 1 H py - 5 0.641670 1 H py 10 0.621479 2 O s - 34 0.567923 3 H s 39 -0.556574 3 H px + 12 -1.520322 2 O s 11 1.423311 2 O s + 13 -0.933885 2 O s 36 0.785209 3 H px + 2 0.713980 1 H s 8 -0.654343 1 H py + 5 0.641671 1 H py 10 0.621479 2 O s + 34 0.567915 3 H s 39 -0.556571 3 H px Vector 35 Occ=0.000000D+00 E= 2.329524D+00 Symmetry=a' - MO Center= 1.8D-01, 1.2D-01, 2.6D-17, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, 1.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.802323 1 H s 34 -4.795777 3 H s + 2 4.802322 1 H s 34 -4.795775 3 H s 18 -3.704192 2 O py 1 2.184361 1 H s - 33 -2.178238 3 H s 28 -1.627468 2 O d -2 - 8 -1.610018 1 H py 17 1.257389 2 O px - 32 1.249888 2 O d 2 21 -1.161527 2 O py + 33 -2.178238 3 H s 28 -1.627467 2 O d -2 + 8 -1.610018 1 H py 17 1.257390 2 O px + 32 1.249889 2 O d 2 21 -1.161527 2 O py - Vector 36 Occ=0.000000D+00 E= 2.607407D+00 Symmetry=a' - MO Center= 1.0D-01, 9.0D-02, 1.5D-17, r^2= 1.7D+00 + Vector 36 Occ=0.000000D+00 E= 2.607406D+00 Symmetry=a' + MO Center= 1.0D-01, 9.0D-02, 3.7D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.710847 2 O s 13 4.506110 2 O s 2 -3.238671 1 H s 34 -3.241979 3 H s 17 2.387170 2 O px 1 -1.666277 1 H s 33 -1.666869 3 H s 11 -1.500531 2 O s - 30 -1.044947 2 O d 0 5 0.903099 1 H py + 30 -1.044946 2 O d 0 5 0.903099 1 H py Vector 37 Occ=0.000000D+00 E= 3.176961D+00 Symmetry=a" - MO Center= -1.5D-01, 4.1D-03, 3.2D-17, r^2= 7.6D-01 + MO Center= -1.5D-01, 4.1D-03, 9.0D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.135332 2 O d 1 31 -0.664373 2 O d 1 - 24 -0.369933 2 O d -1 22 0.324464 2 O pz + 24 -0.369932 2 O d -1 22 0.324463 2 O pz 41 -0.317991 3 H pz 9 -0.311073 1 H pz 29 0.215833 2 O d -1 19 0.170872 2 O pz 38 0.105015 3 H pz 6 0.103451 1 H pz Vector 38 Occ=0.000000D+00 E= 3.187686D+00 Symmetry=a' - MO Center= -1.4D-01, 8.5D-03, -6.8D-18, r^2= 7.8D-01 + MO Center= -1.4D-01, 8.5D-03, -4.1D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.910775 2 O d 2 23 0.696853 2 O d -2 + 27 0.910774 2 O d 2 23 0.696853 2 O d -2 12 0.597152 2 O s 32 -0.518254 2 O d 2 - 28 -0.398034 2 O d -2 25 -0.357728 2 O d 0 - 13 0.336698 2 O s 7 0.327926 1 H px + 28 -0.398034 2 O d -2 25 -0.357729 2 O d 0 + 13 0.336697 2 O s 7 0.327927 1 H px 39 0.290779 3 H px 34 -0.262835 3 H s Vector 39 Occ=0.000000D+00 E= 3.197796D+00 Symmetry=a" - MO Center= -1.1D-01, 2.1D-02, 1.1D-17, r^2= 7.6D-01 + MO Center= -1.1D-01, 2.1D-02, -3.9D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.144668 2 O d -1 29 -0.688474 2 O d -1 - 26 0.373052 2 O d 1 9 0.343657 1 H pz - 41 -0.335613 3 H pz 31 -0.225172 2 O d 1 + 24 1.144669 2 O d -1 29 -0.688474 2 O d -1 + 26 0.373051 2 O d 1 9 0.343657 1 H pz + 41 -0.335612 3 H pz 31 -0.225171 2 O d 1 6 -0.123423 1 H pz 38 0.119247 3 H pz Vector 40 Occ=0.000000D+00 E= 3.482530D+00 Symmetry=a' - MO Center= -3.3D-02, 4.4D-02, 3.0D-17, r^2= 8.9D-01 + MO Center= -3.3D-02, 4.4D-02, 2.5D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.664075 2 O s 13 1.715312 2 O s - 17 1.475062 2 O px 2 -1.388391 1 H s - 34 -1.393740 3 H s 33 -1.273651 3 H s - 1 -1.266091 1 H s 25 -1.123260 2 O d 0 - 5 0.818083 1 H py 36 0.674038 3 H px + 12 3.664073 2 O s 13 1.715311 2 O s + 17 1.475062 2 O px 2 -1.388390 1 H s + 34 -1.393739 3 H s 33 -1.273650 3 H s + 1 -1.266090 1 H s 25 -1.123259 2 O d 0 + 5 0.818082 1 H py 36 0.674038 3 H px Vector 41 Occ=0.000000D+00 E= 3.756596D+00 Symmetry=a' - MO Center= -5.8D-02, 3.8D-02, -7.6D-20, r^2= 8.8D-01 + MO Center= -5.8D-02, 3.8D-02, -2.7D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.387574 1 H s 34 -2.353370 3 H s - 18 -2.189632 2 O py 1 1.447924 1 H s - 33 -1.416632 3 H s 23 -1.052502 2 O d -2 + 2 2.387575 1 H s 34 -2.353367 3 H s + 18 -2.189632 2 O py 1 1.447925 1 H s + 33 -1.416629 3 H s 23 -1.052502 2 O d -2 5 -0.816324 1 H py 8 -0.818835 1 H py - 27 0.808657 2 O d 2 36 0.777566 3 H px + 27 0.808658 2 O d 2 36 0.777565 3 H px center of mass -------------- - x = -0.14509260 y = 0.05700286 z = 0.00000000 + x = -0.14509271 y = 0.05700309 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.869599329909 0.487125699165 0.000000000000 - 0.487125699165 2.620042024593 0.000000000000 - 0.000000000000 0.000000000000 6.489641354502 + 3.869600507631 0.487126984029 0.000000000000 + 0.487126984029 2.620042688758 0.000000000000 + 0.000000000000 0.000000000000 6.489643196390 Multipole analysis of the density --------------------------------- @@ -8175,19 +8179,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.687690 0.580765 0.580765 -0.473841 - 1 0 1 0 0.232207 -0.333519 -0.333519 0.899244 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.687690 0.580766 0.580766 -0.473842 + 1 0 1 0 0.232207 -0.333520 -0.333520 0.899247 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -4.720622 -3.563004 -3.563004 2.405385 - 2 1 1 0 -0.339590 0.129700 0.129700 -0.598990 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -3.600112 -3.747961 -3.747961 3.895810 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 2 0 0 -4.720623 -3.563004 -3.563004 2.405386 + 2 1 1 0 -0.339590 0.129701 0.129701 -0.598991 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.600111 -3.747962 -3.747962 3.895812 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -5.866499 -2.933249 -2.933249 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values General Information @@ -8201,7 +8205,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -8225,8 +8229,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -8243,7 +8247,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -8274,25 +8278,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 H 0.384918 1.728968 0.000000 0.004522 0.001058 0.000000 + 1 H 0.384917 1.728969 0.000000 0.004522 0.001058 0.000000 2 O -0.269234 0.015175 0.000000 -0.010564 -0.001760 0.000000 - 3 H 1.295116 -0.951124 0.000000 0.006123 0.000729 0.000000 + 3 H 1.295117 -0.951124 0.000000 0.006123 0.000728 0.000000 4 X O 3.980542 -3.172106 0.000000 0.000000 0.000000 0.000000 - 5 X H 3.903370 -4.278669 -1.448375 0.000000 0.000000 0.000000 - 6 X H 3.903370 -4.278669 1.448375 0.000000 0.000000 0.000000 + 5 X H 3.903371 -4.278669 -1.448375 0.000000 0.000000 0.000000 + 6 X H 3.903371 -4.278669 1.448375 0.000000 0.000000 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.05 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.43289793 -1.3D-02 0.00480 0.00190 0.07665 0.18419 9.4 +@ 1 -76.43289793 -1.3D-02 0.00480 0.00190 0.07665 0.18419 5.6 @@ -8306,7 +8310,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch r2 2 1 0.97072 0.00258 2 Stretch r3 3 2 0.97301 0.00480 - 3 Bend a3 3 2 1 100.81183 -0.00371 + 3 Bend a3 3 2 1 100.81184 -0.00371 4 Stretch r4 4 3 1.84411 -0.00002 5 Bend a4 4 3 2 172.11114 -0.00001 6 Torsion d4 4 3 2 1 180.00000 0.00000 @@ -8358,7 +8362,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -8382,8 +8386,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -8400,7 +8404,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -8415,16 +8419,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004495465 - DFT-D3 Model - s8 scale factor : -0.000004495464 - sr6 scale factor : - Loading old vectors from job with title : H2O with Xs @@ -8443,12 +8444,13 @@ H2O with Xs 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 9.4 - Time prior to 1st pass: 9.4 + Time after variat. SCF: 5.6 + Time prior to 1st pass: 5.6 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57350 + Max. records in memory = 4 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -8457,49 +8459,50 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 305850 + Max. records in memory = 12 Max. recs in file = 3148870 - Grid integrated density: 10.000000095800 + Grid integrated density: 10.000000095799 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.66 12658192 - Stack Space remaining (MW): 13.11 13106812 + Heap Space remaining (MW): 25.80 25802258 + Stack Space remaining (MW): 26.21 26214012 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4328842328 -8.55D+01 1.11D-03 1.51D-03 9.5 - Grid integrated density: 10.000000095427 + d= 0,ls=0.0,diis 1 -76.4328842343 -8.55D+01 1.11D-03 1.51D-03 5.7 + Grid integrated density: 10.000000095426 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4330921395 -2.08D-04 1.55D-04 6.62D-05 9.6 - Grid integrated density: 10.000000096740 + d= 0,ls=0.0,diis 2 -76.4330921393 -2.08D-04 1.55D-04 6.62D-05 5.7 + Grid integrated density: 10.000000096739 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4330931547 -1.02D-06 1.00D-04 5.95D-05 9.7 - Grid integrated density: 10.000000095987 + d= 0,ls=0.0,diis 3 -76.4330931544 -1.02D-06 1.00D-04 5.95D-05 5.8 + Grid integrated density: 10.000000095986 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4330976732 -4.52D-06 3.44D-05 1.19D-05 9.7 - Grid integrated density: 10.000000096132 + d= 0,ls=0.0,diis 4 -76.4330976731 -4.52D-06 3.44D-05 1.19D-05 5.8 + Grid integrated density: 10.000000096130 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4330988042 -1.13D-06 2.51D-06 1.87D-08 9.8 - Grid integrated density: 10.000000096125 + d= 0,ls=0.0,diis 5 -76.4330988040 -1.13D-06 2.51D-06 1.87D-08 5.9 + Grid integrated density: 10.000000096124 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4330988063 -2.16D-09 4.67D-07 1.11D-09 9.9 + d= 0,ls=0.0,diis 6 -76.4330988062 -2.16D-09 4.67D-07 1.11D-09 5.9 - Total DFT energy = -76.433098806339 - One electron energy = -122.740500929837 - Coulomb energy = 46.511167581899 - Exchange-Corr. energy = -9.301360646321 - Nuclear repulsion energy = 9.097599683385 + Total DFT energy = -76.433098806203 + One electron energy = -122.740500324768 + Coulomb energy = 46.511167283053 + Exchange-Corr. energy = -9.301360611194 + Nuclear repulsion energy = 9.097599342172 - Dispersion correction = -0.000004495464 + Dispersion correction = -0.000004495465 - Numeric. integr. density = 10.000000096125 + Numeric. integr. density = 10.000000096124 - Total iterative time = 0.5s + Total iterative time = 0.3s @@ -8516,13 +8519,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878457D+01 Symmetry=a' - MO Center= -1.3D-01, 1.0D-02, -1.3D-28, r^2= 1.5D-02 + MO Center= -1.3D-01, 1.0D-02, 1.6D-28, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004553 2 O s Vector 2 Occ=2.000000D+00 E=-9.417820D-01 Symmetry=a' - MO Center= 6.3D-02, 7.9D-02, -5.2D-16, r^2= 4.9D-01 + MO Center= 6.3D-02, 7.9D-02, -1.2D-16, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.449467 2 O s 12 0.358939 2 O s @@ -8532,7 +8535,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -0.036744 3 H s 2 -0.036417 1 H s Vector 3 Occ=2.000000D+00 E=-4.845011D-01 Symmetry=a' - MO Center= 7.6D-02, 8.2D-02, -4.5D-18, r^2= 7.8D-01 + MO Center= 7.6D-02, 8.2D-02, -9.9D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.484812 2 O py 1 0.367390 1 H s @@ -8542,7 +8545,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.039727 3 H px 28 -0.034633 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.492156D-01 Symmetry=a' - MO Center= -1.8D-01, -8.9D-03, -1.0D-16, r^2= 7.6D-01 + MO Center= -1.8D-01, -8.9D-03, 4.9D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.515348 2 O px 12 -0.341345 2 O s @@ -8552,7 +8555,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.094700 2 O py 2 0.074415 1 H s Vector 5 Occ=2.000000D+00 E=-2.663351D-01 Symmetry=a" - MO Center= -8.6D-02, 2.6D-02, -7.5D-16, r^2= 7.3D-01 + MO Center= -8.6D-02, 2.6D-02, -2.4D-15, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631728 2 O pz 19 0.415098 2 O pz @@ -8561,7 +8564,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.027574 3 H pz Vector 6 Occ=0.000000D+00 E=-3.697937D-02 Symmetry=a' - MO Center= 6.9D-01, 3.0D-01, -3.7D-16, r^2= 6.5D+00 + MO Center= 6.9D-01, 3.0D-01, 2.4D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.475397 3 H s 3 0.472420 1 H s @@ -8571,7 +8574,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.139077 2 O px 33 0.070859 3 H s Vector 7 Occ=0.000000D+00 E= 1.803645D-02 Symmetry=a' - MO Center= 6.7D-01, 3.0D-01, 1.3D-15, r^2= 1.1D+01 + MO Center= 6.7D-01, 3.0D-01, -6.8D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.209913 1 H s 35 -2.207050 3 H s @@ -8580,18 +8583,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -0.175480 2 O py 20 0.133063 2 O px 14 0.066930 2 O px 17 0.062652 2 O px - Vector 8 Occ=0.000000D+00 E= 8.986690D-02 Symmetry=a' - MO Center= -3.7D-01, -8.4D-02, 4.9D-15, r^2= 9.5D+00 + Vector 8 Occ=0.000000D+00 E= 8.986689D-02 Symmetry=a' + MO Center= -3.7D-01, -8.4D-02, 2.9D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.034951 2 O s 20 1.277411 2 O px 2 -0.997104 1 H s 34 -0.991619 3 H s 35 -0.806578 3 H s 3 -0.796611 1 H s 21 0.455934 2 O py 8 0.319864 1 H py - 39 0.285133 3 H px 14 -0.246189 2 O px + 39 0.285133 3 H px 14 -0.246190 2 O px Vector 9 Occ=0.000000D+00 E= 1.061068D-01 Symmetry=a" - MO Center= -2.6D-01, -3.5D-02, 7.9D-16, r^2= 5.9D+00 + MO Center= -2.6D-01, -3.5D-02, -1.7D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.266767 2 O pz 19 -0.282255 2 O pz @@ -8599,37 +8602,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.136784 3 H pz 31 -0.030770 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.173379D-01 Symmetry=a' - MO Center= 3.3D-01, 1.5D-01, -1.8D-16, r^2= 7.8D+00 + MO Center= 3.3D-01, 1.5D-01, 7.8D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.150193 2 O s 20 -0.851546 2 O px - 35 -0.620193 3 H s 3 -0.574976 1 H s + 13 1.150192 2 O s 20 -0.851546 2 O px + 35 -0.620194 3 H s 3 -0.574975 1 H s 8 0.340401 1 H py 34 0.340263 3 H s 2 0.336583 1 H s 39 0.325647 3 H px - 21 -0.310262 2 O py 12 -0.270585 2 O s + 21 -0.310263 2 O py 12 -0.270585 2 O s Vector 11 Occ=0.000000D+00 E= 1.312833D-01 Symmetry=a' - MO Center= 6.7D-01, 3.2D-01, -4.9D-16, r^2= 8.1D+00 + MO Center= 6.7D-01, 3.2D-01, -2.2D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.266557 1 H s 35 -2.247438 3 H s + 3 2.266557 1 H s 35 -2.247437 3 H s 21 -0.769166 2 O py 39 0.599526 3 H px - 8 -0.576444 1 H py 15 0.332031 2 O py + 8 -0.576445 1 H py 15 0.332031 2 O py 7 -0.316657 1 H px 20 0.278949 2 O px 40 -0.240724 3 H py 2 0.189412 1 H s Vector 12 Occ=0.000000D+00 E= 1.646812D-01 Symmetry=a' - MO Center= -4.7D-01, -1.2D-01, -1.7D-18, r^2= 8.1D+00 + MO Center= -4.7D-01, -1.2D-01, 1.5D-15, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.618027 2 O py 3 -2.207501 1 H s 35 2.210316 3 H s 2 -2.194165 1 H s 34 2.200881 3 H s 20 -0.936995 2 O px 18 0.244793 2 O py 8 0.236655 1 H py - 40 0.176626 3 H py 1 -0.170313 1 H s + 40 0.176627 3 H py 1 -0.170313 1 H s Vector 13 Occ=0.000000D+00 E= 2.064040D-01 Symmetry=a' - MO Center= 1.4D-01, 1.1D-01, -2.0D-15, r^2= 4.9D+00 + MO Center= 1.4D-01, 1.1D-01, 2.8D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.705682 2 O s 2 -2.249168 1 H s @@ -8639,14 +8642,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.387412 3 H px 17 0.211633 2 O px Vector 14 Occ=0.000000D+00 E= 2.582400D-01 Symmetry=a" - MO Center= 4.7D-01, 2.2D-01, -8.7D-16, r^2= 3.8D+00 + MO Center= 4.7D-01, 2.2D-01, -7.0D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.091414 1 H pz 41 -1.096599 3 H pz 29 -0.066987 2 O d -1 24 0.033654 2 O d -1 Vector 15 Occ=0.000000D+00 E= 2.682497D-01 Symmetry=a' - MO Center= -1.2D-02, 5.2D-02, 2.6D-15, r^2= 5.3D+00 + MO Center= -1.2D-02, 5.2D-02, 7.3D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.655803 2 O s 2 -2.333176 1 H s @@ -8655,66 +8658,66 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.624837 2 O px 40 -0.583540 3 H py 39 -0.434730 3 H px 3 -0.391411 1 H s - Vector 16 Occ=0.000000D+00 E= 2.973509D-01 Symmetry=a" - MO Center= 2.7D-01, 1.6D-01, -2.4D-15, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.973508D-01 Symmetry=a" + MO Center= 2.7D-01, 1.6D-01, -1.6D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -1.277658 2 O pz 9 1.161956 1 H pz - 41 1.154858 3 H pz 19 -0.554960 2 O pz + 41 1.154857 3 H pz 19 -0.554960 2 O pz 16 -0.164840 2 O pz Vector 17 Occ=0.000000D+00 E= 4.217464D-01 Symmetry=a' - MO Center= 3.6D-01, 1.9D-01, 7.9D-18, r^2= 5.4D+00 + MO Center= 3.6D-01, 1.9D-01, 5.5D-17, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 -2.208472 3 H py 21 2.163567 2 O py 7 1.806262 1 H px 8 -1.379895 1 H py 3 -1.071725 1 H s 35 1.071511 3 H s - 20 -0.772766 2 O px 2 0.559867 1 H s - 34 -0.561361 3 H s 39 -0.523639 3 H px + 20 -0.772766 2 O px 2 0.559866 1 H s + 34 -0.561360 3 H s 39 -0.523639 3 H px Vector 18 Occ=0.000000D+00 E= 4.750986D-01 Symmetry=a' - MO Center= 6.3D-01, 2.4D-01, 1.6D-16, r^2= 5.0D+00 + MO Center= 6.3D-01, 2.4D-01, 2.9D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.034319 2 O s 34 -2.751819 3 H s - 2 -2.600825 1 H s 12 2.375264 2 O s - 8 1.541288 1 H py 39 1.537611 3 H px - 40 -0.848613 3 H py 7 0.644516 1 H px - 35 -0.616086 3 H s 3 -0.579156 1 H s + 13 5.034319 2 O s 34 -2.751822 3 H s + 2 -2.600821 1 H s 12 2.375263 2 O s + 8 1.541285 1 H py 39 1.537612 3 H px + 40 -0.848615 3 H py 7 0.644516 1 H px + 35 -0.616087 3 H s 3 -0.579155 1 H s Vector 19 Occ=0.000000D+00 E= 4.952650D-01 Symmetry=a' - MO Center= 4.9D-01, 2.7D-01, 3.0D-17, r^2= 4.9D+00 + MO Center= 4.9D-01, 2.7D-01, 1.9D-17, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.254603 1 H s 34 -6.153107 3 H s - 8 -3.278763 1 H py 39 2.288619 3 H px - 40 -2.300037 3 H py 21 -1.451507 2 O py + 2 6.254604 1 H s 34 -6.153103 3 H s + 8 -3.278764 1 H py 39 2.288617 3 H px + 40 -2.300036 3 H py 21 -1.451507 2 O py 3 1.349823 1 H s 35 -1.330336 3 H s - 18 -1.160753 2 O py 20 0.508286 2 O px + 18 -1.160753 2 O py 20 0.508285 2 O px Vector 20 Occ=0.000000D+00 E= 5.866942D-01 Symmetry=a' - MO Center= 1.3D-02, 6.0D-02, 2.6D-18, r^2= 4.0D+00 + MO Center= 1.3D-02, 6.0D-02, 1.4D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.213593 1 H s 34 -6.233938 3 H s + 2 6.213593 1 H s 34 -6.233939 3 H s 21 -2.148830 2 O py 8 -1.847778 1 H py - 40 -1.440729 3 H py 39 1.173040 3 H px + 40 -1.440730 3 H py 39 1.173040 3 H px 18 -0.929370 2 O py 3 0.799210 1 H s 35 -0.801611 3 H s 20 0.770356 2 O px Vector 21 Occ=0.000000D+00 E= 7.049222D-01 Symmetry=a' - MO Center= 2.4D-01, 1.4D-01, -4.2D-15, r^2= 3.1D+00 + MO Center= 2.4D-01, 1.4D-01, -4.3D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.973580 2 O s 2 -3.978531 1 H s 34 -3.982628 3 H s 20 1.414670 2 O px - 12 1.300134 2 O s 30 -0.613064 2 O d 0 + 12 1.300135 2 O s 30 -0.613064 2 O d 0 1 0.563321 1 H s 33 0.562472 3 H s 39 0.542467 3 H px 21 0.505122 2 O py Vector 22 Occ=0.000000D+00 E= 8.696457D-01 Symmetry=a" - MO Center= -4.1D-01, -8.9D-02, -6.7D-15, r^2= 2.0D+00 + MO Center= -4.1D-01, -8.9D-02, -6.3D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.017316 2 O d 1 22 -0.798223 2 O pz @@ -8723,10 +8726,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.076587 2 O pz Vector 23 Occ=0.000000D+00 E= 8.813715D-01 Symmetry=a' - MO Center= -3.9D-01, -8.3D-02, 9.4D-15, r^2= 2.1D+00 + MO Center= -3.9D-01, -8.3D-02, 9.8D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.110555 2 O s 2 -0.760992 1 H s + 13 1.110554 2 O s 2 -0.760992 1 H s 34 -0.763331 3 H s 32 -0.745215 2 O d 2 7 0.691968 1 H px 39 0.663640 3 H px 12 0.616009 2 O s 28 -0.608949 2 O d -2 @@ -8741,7 +8744,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.052453 3 H pz 6 0.052123 1 H pz Vector 25 Occ=0.000000D+00 E= 1.012489D+00 Symmetry=a' - MO Center= 1.1D-01, 9.7D-02, -5.3D-15, r^2= 2.1D+00 + MO Center= 1.1D-01, 9.7D-02, -5.8D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.571434 2 O s 2 -2.555514 1 H s @@ -8751,36 +8754,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.530868 2 O d 2 14 -0.526784 2 O px Vector 26 Occ=0.000000D+00 E= 1.143627D+00 Symmetry=a" - MO Center= 1.9D-01, 1.3D-01, 2.5D-16, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.3D-01, -2.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.614025 2 O pz 16 -0.945482 2 O pz + 19 1.614024 2 O pz 16 -0.945482 2 O pz 9 -0.632569 1 H pz 41 -0.629707 3 H pz 31 -0.418607 2 O d 1 22 0.166758 2 O pz 29 0.151172 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.174200D+00 Symmetry=a' - MO Center= -2.7D-01, -4.4D-02, -3.9D-17, r^2= 2.1D+00 + MO Center= -2.7D-01, -4.4D-02, -3.0D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.757944 1 H s 34 -4.735550 3 H s - 18 -1.896841 2 O py 8 -1.695018 1 H py - 39 1.567263 3 H px 21 -1.036025 2 O py - 40 -0.905922 3 H py 17 0.665019 2 O px + 2 4.757944 1 H s 34 -4.735548 3 H s + 18 -1.896841 2 O py 8 -1.695017 1 H py + 39 1.567262 3 H px 21 -1.036025 2 O py + 40 -0.905921 3 H py 17 0.665019 2 O px 7 -0.637973 1 H px 28 0.612056 2 O d -2 Vector 28 Occ=0.000000D+00 E= 1.261515D+00 Symmetry=a' - MO Center= -2.5D-01, -2.7D-02, 4.5D-15, r^2= 1.8D+00 + MO Center= -2.5D-01, -2.7D-02, 4.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.593462 2 O s 17 1.497607 2 O px 1 -0.868849 1 H s 33 -0.862907 3 H s 30 -0.768671 2 O d 0 14 -0.617845 2 O px - 18 0.520955 2 O py 11 0.517510 2 O s - 12 -0.427082 2 O s 34 -0.413558 3 H s + 18 0.520954 2 O py 11 0.517510 2 O s + 12 -0.427082 2 O s 34 -0.413560 3 H s Vector 29 Occ=0.000000D+00 E= 1.679504D+00 Symmetry=a' - MO Center= 2.7D-01, 1.5D-01, 1.1D-18, r^2= 1.8D+00 + MO Center= 2.7D-01, 1.5D-01, 6.5D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.030113 2 O py 2 -0.917741 1 H s @@ -8790,56 +8793,56 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.552592 3 H px 28 0.513392 2 O d -2 Vector 30 Occ=0.000000D+00 E= 1.690594D+00 Symmetry=a" - MO Center= 2.4D-01, 1.4D-01, -1.3D-17, r^2= 1.5D+00 + MO Center= 2.4D-01, 1.4D-01, 5.0D-18, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.942497 3 H pz 6 0.934704 1 H pz + 38 -0.942498 3 H pz 6 0.934704 1 H pz 29 -0.812043 2 O d -1 31 -0.292207 2 O d 1 - 41 0.102168 3 H pz 9 -0.100287 1 H pz + 41 0.102168 3 H pz 9 -0.100286 1 H pz 24 0.069152 2 O d -1 Vector 31 Occ=0.000000D+00 E= 1.792075D+00 Symmetry=a" - MO Center= 3.7D-01, 1.9D-01, -2.1D-19, r^2= 1.4D+00 + MO Center= 3.7D-01, 1.9D-01, -9.1D-20, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.994619 1 H pz 38 0.985494 3 H pz + 6 0.994620 1 H pz 38 0.985493 3 H pz 19 -0.793619 2 O pz 31 0.673695 2 O d 1 - 29 -0.245439 2 O d -1 22 0.176441 2 O pz + 29 -0.245440 2 O d -1 22 0.176441 2 O pz 41 -0.085616 3 H pz 9 -0.085057 1 H pz 26 -0.060413 2 O d 1 Vector 32 Occ=0.000000D+00 E= 2.040566D+00 Symmetry=a' - MO Center= 1.8D-01, 1.2D-01, 1.0D-16, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, 7.9D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.806244 2 O s 13 1.401804 2 O s - 34 -1.148460 3 H s 32 -1.120979 2 O d 2 - 2 -1.114146 1 H s 4 1.083811 1 H px - 37 0.929072 3 H py 28 -0.923873 2 O d -2 + 34 -1.148461 3 H s 32 -1.120978 2 O d 2 + 2 -1.114145 1 H s 4 1.083811 1 H px + 37 0.929073 3 H py 28 -0.923873 2 O d -2 11 -0.716173 2 O s 36 0.638126 3 H px Vector 33 Occ=0.000000D+00 E= 2.062839D+00 Symmetry=a' - MO Center= 3.4D-01, 1.7D-01, -2.1D-18, r^2= 1.4D+00 + MO Center= 3.4D-01, 1.7D-01, -9.3D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.261496 1 H s 34 -2.256925 3 H s - 18 -1.524853 2 O py 8 -1.250012 1 H py + 18 -1.524852 2 O py 8 -1.250012 1 H py 39 0.894797 3 H px 40 -0.894629 3 H py - 15 0.841046 2 O py 5 0.770830 1 H py + 15 0.841046 2 O py 5 0.770829 1 H py 37 0.599002 3 H py 17 0.551710 2 O px Vector 34 Occ=0.000000D+00 E= 2.201570D+00 Symmetry=a' - MO Center= 3.8D-01, 2.0D-01, -8.5D-17, r^2= 1.4D+00 + MO Center= 3.8D-01, 2.0D-01, -1.1D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.702917 2 O s 11 -1.491767 2 O s - 13 1.109712 2 O s 2 -0.826529 1 H s - 36 -0.751544 3 H px 34 -0.725902 3 H s - 8 0.692702 1 H py 5 -0.655404 1 H py - 10 -0.655445 2 O s 39 0.604401 3 H px + 13 1.109711 2 O s 2 -0.826531 1 H s + 36 -0.751544 3 H px 34 -0.725899 3 H s + 8 0.692703 1 H py 5 -0.655405 1 H py + 10 -0.655445 2 O s 39 0.604400 3 H px Vector 35 Occ=0.000000D+00 E= 2.333380D+00 Symmetry=a' - MO Center= 1.8D-01, 1.2D-01, 1.4D-16, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, 6.7D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 4.692486 1 H s 34 -4.689714 3 H s @@ -8849,7 +8852,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 1.288788 2 O d 2 21 -1.169462 2 O py Vector 36 Occ=0.000000D+00 E= 2.589446D+00 Symmetry=a' - MO Center= 1.1D-01, 9.5D-02, -1.4D-16, r^2= 1.7D+00 + MO Center= 1.1D-01, 9.5D-02, -1.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.733370 2 O s 13 4.542245 2 O s @@ -8859,17 +8862,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -1.017550 2 O d 0 5 0.908406 1 H py Vector 37 Occ=0.000000D+00 E= 3.175808D+00 Symmetry=a" - MO Center= -1.4D-01, 5.8D-03, 1.2D-18, r^2= 7.6D-01 + MO Center= -1.4D-01, 5.8D-03, 2.8D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.126831 2 O d 1 31 -0.656668 2 O d 1 + 26 1.126832 2 O d 1 31 -0.656668 2 O d 1 24 -0.393344 2 O d -1 22 0.325702 2 O pz 41 -0.317694 3 H pz 9 -0.313636 1 H pz 29 0.228790 2 O d -1 19 0.172008 2 O pz 38 0.105848 3 H pz 6 0.104960 1 H pz Vector 38 Occ=0.000000D+00 E= 3.187384D+00 Symmetry=a' - MO Center= -1.4D-01, 8.2D-03, -3.9D-18, r^2= 7.8D-01 + MO Center= -1.4D-01, 8.2D-03, 7.8D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.862466 2 O d 2 23 0.705101 2 O d -2 @@ -8879,7 +8882,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.284514 2 O s 34 -0.234488 3 H s Vector 39 Occ=0.000000D+00 E= 3.199393D+00 Symmetry=a" - MO Center= -9.4D-02, 2.3D-02, -2.7D-17, r^2= 7.6D-01 + MO Center= -9.4D-02, 2.3D-02, 2.8D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.137450 2 O d -1 29 -0.682638 2 O d -1 @@ -8888,35 +8891,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.126100 1 H pz 38 0.123459 3 H pz Vector 40 Occ=0.000000D+00 E= 3.496485D+00 Symmetry=a' - MO Center= -1.6D-02, 4.9D-02, 3.5D-17, r^2= 8.9D-01 + MO Center= -1.6D-02, 4.9D-02, -1.4D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.624491 2 O s 13 1.699316 2 O s 17 1.417243 2 O px 2 -1.379455 1 H s - 34 -1.384867 3 H s 1 -1.261006 1 H s + 34 -1.384867 3 H s 1 -1.261005 1 H s 33 -1.266883 3 H s 25 -1.099125 2 O d 0 5 0.830018 1 H py 36 0.688487 3 H px Vector 41 Occ=0.000000D+00 E= 3.761335D+00 Symmetry=a' - MO Center= -4.9D-02, 4.0D-02, -2.0D-20, r^2= 8.8D-01 + MO Center= -4.9D-02, 4.0D-02, 7.1D-20, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.443333 1 H s 34 -2.419990 3 H s + 2 2.443333 1 H s 34 -2.419989 3 H s 18 -2.256538 2 O py 1 1.480525 1 H s - 33 -1.459120 3 H s 23 -1.024630 2 O d -2 + 33 -1.459119 3 H s 23 -1.024630 2 O d -2 8 -0.837174 1 H py 27 0.840728 2 O d 2 - 5 -0.832401 1 H py 17 0.794077 2 O px + 5 -0.832401 1 H py 17 0.794076 2 O px center of mass -------------- - x = -0.12506878 y = 0.06179422 z = 0.00000000 + x = -0.12506884 y = 0.06179428 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.928296615494 0.581035366093 0.000000000000 - 0.581035366093 2.522054209783 0.000000000000 - 0.000000000000 0.000000000000 6.450350825277 + 3.928296763111 0.581035580500 0.000000000000 + 0.581035580500 2.522054546797 0.000000000000 + 0.000000000000 0.000000000000 6.450351309908 Multipole analysis of the density --------------------------------- @@ -8925,8 +8928,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.671509 0.489384 0.489384 -0.307259 - 1 0 1 0 0.239083 -0.357157 -0.357157 0.953396 + 1 1 0 0 0.671509 0.489384 0.489384 -0.307260 + 1 0 1 0 0.239083 -0.357157 -0.357157 0.953397 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2 2 0 0 -4.721249 -3.515536 -3.515536 2.309823 @@ -8937,7 +8940,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -5.862978 -2.931489 -2.931489 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values Line search: step= 1.00 grad=-3.4D-04 hess= 1.4D-04 energy= -76.433099 mode=downhill @@ -8959,12 +8962,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.17759927 0.92763925 0.00000000 - 2 O 8.0000 -0.12697458 0.01061896 0.00000000 - 3 H 1.0000 0.69374077 -0.50199453 0.00000000 - 4 X O 0.0000 2.10904393 -1.68426857 0.00000000 - 5 X H 0.0000 2.06535782 -2.26965116 -0.76643566 - 6 X H 0.0000 2.06535782 -2.26965116 0.76643566 + 1 H 1.0000 0.17759919 0.92763928 0.00000000 + 2 O 8.0000 -0.12697456 0.01061899 0.00000000 + 3 H 1.0000 0.69374080 -0.50199453 0.00000000 + 4 X O 0.0000 2.10904394 -1.68426859 0.00000000 + 5 X H 0.0000 2.06535782 -2.26965118 -0.76643566 + 6 X H 0.0000 2.06535782 -2.26965118 0.76643566 Atomic Mass ----------- @@ -8973,13 +8976,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1042655533 + Effective nuclear repulsion energy (a.u.) 9.1042655315 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.2729833864 0.9648873156 0.0000000000 + -0.2729831467 0.9648877570 0.0000000000 Symmetry information -------------------- @@ -9030,7 +9033,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -9054,8 +9057,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -9072,7 +9075,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -9087,16 +9090,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004569724 - DFT-D3 Model - s8 scale factor : -0.000004569722 - sr6 scale factor : - Loading old vectors from job with title : H2O with Xs @@ -9115,12 +9115,13 @@ H2O with Xs 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 9.9 - Time prior to 1st pass: 9.9 + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57349 + Max. records in memory = 4 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -9129,46 +9130,47 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 305840 + Max. records in memory = 12 Max. recs in file = 3148870 - Grid integrated density: 10.000000087112 + Grid integrated density: 10.000000087141 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.66 12658192 - Stack Space remaining (MW): 13.11 13106812 + Heap Space remaining (MW): 25.80 25802258 + Stack Space remaining (MW): 26.21 26214012 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4330956172 -8.55D+01 2.26D-04 6.32D-05 10.1 - Grid integrated density: 10.000000087041 + d= 0,ls=0.0,diis 1 -76.4330956169 -8.55D+01 2.26D-04 6.32D-05 6.0 + Grid integrated density: 10.000000087070 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4331043160 -8.70D-06 3.12D-05 2.69D-06 10.1 - Grid integrated density: 10.000000087310 + d= 0,ls=0.0,diis 2 -76.4331043160 -8.70D-06 3.12D-05 2.69D-06 6.0 + Grid integrated density: 10.000000087339 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4331043643 -4.84D-08 2.00D-05 2.35D-06 10.2 - Grid integrated density: 10.000000087152 + d= 0,ls=0.0,diis 3 -76.4331043643 -4.84D-08 2.00D-05 2.35D-06 6.1 + Grid integrated density: 10.000000087182 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4331045422 -1.78D-07 6.94D-06 4.83D-07 10.3 - Grid integrated density: 10.000000087184 + d= 0,ls=0.0,diis 4 -76.4331045422 -1.78D-07 6.94D-06 4.83D-07 6.1 + Grid integrated density: 10.000000087214 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4331045881 -4.60D-08 5.14D-07 7.92D-10 10.3 + d= 0,ls=0.0,diis 5 -76.4331045882 -4.60D-08 5.14D-07 7.92D-10 6.2 - Total DFT energy = -76.433104588150 - One electron energy = -122.753286291980 - Coulomb energy = 46.517984633975 - Exchange-Corr. energy = -9.302063913677 - Nuclear repulsion energy = 9.104265553254 + Total DFT energy = -76.433104588185 + One electron energy = -122.753286266211 + Coulomb energy = 46.517984627895 + Exchange-Corr. energy = -9.302063911632 + Nuclear repulsion energy = 9.104265531486 - Dispersion correction = -0.000004569722 + Dispersion correction = -0.000004569724 - Numeric. integr. density = 10.000000087184 + Numeric. integr. density = 10.000000087214 - Total iterative time = 0.4s + Total iterative time = 0.2s @@ -9185,13 +9187,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878427D+01 Symmetry=a' - MO Center= -1.3D-01, 1.1D-02, -1.9D-29, r^2= 1.5D-02 + MO Center= -1.3D-01, 1.1D-02, 5.8D-30, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004554 2 O s Vector 2 Occ=2.000000D+00 E=-9.418036D-01 Symmetry=a' - MO Center= 6.5D-02, 8.0D-02, 1.8D-16, r^2= 4.9D-01 + MO Center= 6.5D-02, 8.0D-02, 2.9D-16, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.449501 2 O s 12 0.358613 2 O s @@ -9201,7 +9203,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -0.036616 3 H s 2 -0.036319 1 H s Vector 3 Occ=2.000000D+00 E=-4.856540D-01 Symmetry=a' - MO Center= 7.7D-02, 8.3D-02, -7.7D-18, r^2= 7.8D-01 + MO Center= 7.7D-02, 8.3D-02, 1.4D-33, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.484038 2 O py 1 0.368094 1 H s @@ -9211,7 +9213,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.039707 3 H px 28 -0.034641 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.483692D-01 Symmetry=a' - MO Center= -1.8D-01, -8.8D-03, -2.2D-16, r^2= 7.6D-01 + MO Center= -1.8D-01, -8.8D-03, -5.5D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.515407 2 O px 12 -0.340450 2 O s @@ -9221,7 +9223,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.095977 2 O py 2 0.074264 1 H s Vector 5 Occ=2.000000D+00 E=-2.663221D-01 Symmetry=a" - MO Center= -8.3D-02, 2.6D-02, -6.8D-16, r^2= 7.3D-01 + MO Center= -8.3D-02, 2.6D-02, 4.3D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631692 2 O pz 19 0.415078 2 O pz @@ -9230,7 +9232,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.027557 3 H pz Vector 6 Occ=0.000000D+00 E=-3.683366D-02 Symmetry=a' - MO Center= 6.9D-01, 3.0D-01, 3.1D-16, r^2= 6.5D+00 + MO Center= 6.9D-01, 3.0D-01, 5.7D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.476134 3 H s 3 0.473472 1 H s @@ -9240,7 +9242,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.138260 2 O px 33 0.070921 3 H s Vector 7 Occ=0.000000D+00 E= 1.805077D-02 Symmetry=a' - MO Center= 6.6D-01, 3.0D-01, 8.1D-16, r^2= 1.1D+01 + MO Center= 6.6D-01, 3.0D-01, -2.5D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.206540 1 H s 35 -2.203978 3 H s @@ -9250,17 +9252,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.067315 2 O px 17 0.063055 2 O px Vector 8 Occ=0.000000D+00 E= 8.997374D-02 Symmetry=a' - MO Center= -3.7D-01, -8.6D-02, -3.1D-18, r^2= 9.5D+00 + MO Center= -3.7D-01, -8.6D-02, -6.7D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.037669 2 O s 20 1.278288 2 O px 2 -0.999600 1 H s 34 -0.994742 3 H s - 35 -0.804586 3 H s 3 -0.795759 1 H s + 35 -0.804586 3 H s 3 -0.795758 1 H s 21 0.460940 2 O py 8 0.320776 1 H py 39 0.282795 3 H px 14 -0.245523 2 O px Vector 9 Occ=0.000000D+00 E= 1.060619D-01 Symmetry=a" - MO Center= -2.5D-01, -3.5D-02, 2.1D-14, r^2= 5.9D+00 + MO Center= -2.5D-01, -3.5D-02, 2.6D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.268377 2 O pz 19 -0.281465 2 O pz @@ -9268,37 +9270,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.138288 3 H pz 31 -0.030793 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.172381D-01 Symmetry=a' - MO Center= 3.3D-01, 1.6D-01, -8.1D-15, r^2= 7.8D+00 + MO Center= 3.3D-01, 1.6D-01, -1.4D-14, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.153627 2 O s 20 -0.847462 2 O px - 35 -0.618919 3 H s 3 -0.579470 1 H s - 8 0.343056 1 H py 34 0.338203 3 H s + 13 1.153626 2 O s 20 -0.847462 2 O px + 35 -0.618920 3 H s 3 -0.579469 1 H s + 8 0.343055 1 H py 34 0.338203 3 H s 2 0.335110 1 H s 39 0.325796 3 H px 21 -0.311240 2 O py 12 -0.269491 2 O s Vector 11 Occ=0.000000D+00 E= 1.316324D-01 Symmetry=a' - MO Center= 6.8D-01, 3.2D-01, -5.4D-16, r^2= 8.1D+00 + MO Center= 6.8D-01, 3.2D-01, 5.0D-17, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.283989 1 H s 35 -2.267216 3 H s - 21 -0.798451 2 O py 39 0.603725 3 H px + 21 -0.798452 2 O py 39 0.603725 3 H px 8 -0.580234 1 H py 15 0.331615 2 O py 7 -0.315210 1 H px 20 0.291630 2 O px - 40 -0.241198 3 H py 2 0.213322 1 H s + 40 -0.241197 3 H py 2 0.213322 1 H s Vector 12 Occ=0.000000D+00 E= 1.648620D-01 Symmetry=a' - MO Center= -4.8D-01, -1.2D-01, -4.2D-17, r^2= 8.0D+00 + MO Center= -4.8D-01, -1.2D-01, 8.2D-16, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.612656 2 O py 2 -2.192492 1 H s + 21 2.612656 2 O py 2 -2.192491 1 H s 34 2.198778 3 H s 3 -2.183697 1 H s - 35 2.186325 3 H s 20 -0.944467 2 O px + 35 2.186325 3 H s 20 -0.944468 2 O px 18 0.247029 2 O py 8 0.227788 1 H py 40 0.172923 3 H py 1 -0.171692 1 H s Vector 13 Occ=0.000000D+00 E= 2.058594D-01 Symmetry=a' - MO Center= 1.4D-01, 1.1D-01, -6.6D-15, r^2= 5.0D+00 + MO Center= 1.4D-01, 1.1D-01, -3.4D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.727010 2 O s 2 -2.254962 1 H s @@ -9308,7 +9310,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.386328 3 H px 17 0.212358 2 O px Vector 14 Occ=0.000000D+00 E= 2.580286D-01 Symmetry=a" - MO Center= 4.6D-01, 2.2D-01, -1.6D-16, r^2= 3.8D+00 + MO Center= 4.6D-01, 2.2D-01, -5.7D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.089996 1 H pz 41 -1.094531 3 H pz @@ -9325,7 +9327,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.440726 3 H px 3 -0.388505 1 H s Vector 16 Occ=0.000000D+00 E= 2.981390D-01 Symmetry=a" - MO Center= 2.7D-01, 1.6D-01, 6.6D-16, r^2= 4.4D+00 + MO Center= 2.7D-01, 1.6D-01, 8.7D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -1.280865 2 O pz 9 1.164890 1 H pz @@ -9333,76 +9335,76 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.165447 2 O pz Vector 17 Occ=0.000000D+00 E= 4.213944D-01 Symmetry=a' - MO Center= 3.6D-01, 1.9D-01, -7.9D-17, r^2= 5.4D+00 + MO Center= 3.6D-01, 1.9D-01, -2.4D-17, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 -2.199558 3 H py 21 2.173086 2 O py 7 1.804426 1 H px 8 -1.365008 1 H py 3 -1.074993 1 H s 35 1.074787 3 H s 20 -0.784118 2 O px 2 0.526179 1 H s - 34 -0.527567 3 H s 39 -0.517335 3 H px + 34 -0.527566 3 H s 39 -0.517335 3 H px Vector 18 Occ=0.000000D+00 E= 4.755002D-01 Symmetry=a' - MO Center= 6.3D-01, 2.5D-01, -1.8D-16, r^2= 5.0D+00 + MO Center= 6.3D-01, 2.5D-01, -2.2D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.041626 2 O s 34 -2.749780 3 H s - 2 -2.613196 1 H s 12 2.378425 2 O s - 8 1.550217 1 H py 39 1.534097 3 H px - 40 -0.846262 3 H py 7 0.633722 1 H px - 35 -0.614498 3 H s 3 -0.581072 1 H s + 13 5.041626 2 O s 34 -2.749781 3 H s + 2 -2.613194 1 H s 12 2.378425 2 O s + 8 1.550215 1 H py 39 1.534098 3 H px + 40 -0.846263 3 H py 7 0.633721 1 H px + 35 -0.614499 3 H s 3 -0.581072 1 H s Vector 19 Occ=0.000000D+00 E= 4.955179D-01 Symmetry=a' - MO Center= 4.8D-01, 2.6D-01, -2.0D-18, r^2= 4.9D+00 + MO Center= 4.8D-01, 2.6D-01, -5.0D-18, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.262074 1 H s 34 -6.170514 3 H s - 8 -3.276803 1 H py 39 2.296571 3 H px - 40 -2.294528 3 H py 21 -1.468804 2 O py - 3 1.353519 1 H s 35 -1.335958 3 H s - 18 -1.166123 2 O py 20 0.520884 2 O px + 2 6.262075 1 H s 34 -6.170512 3 H s + 8 -3.276803 1 H py 39 2.296570 3 H px + 40 -2.294527 3 H py 21 -1.468804 2 O py + 3 1.353519 1 H s 35 -1.335957 3 H s + 18 -1.166123 2 O py 20 0.520883 2 O px Vector 20 Occ=0.000000D+00 E= 5.876344D-01 Symmetry=a' - MO Center= 1.5D-02, 6.1D-02, 1.6D-17, r^2= 4.0D+00 + MO Center= 1.5D-02, 6.1D-02, -1.8D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.147684 1 H s 34 -6.166371 3 H s + 2 6.147683 1 H s 34 -6.166370 3 H s 21 -2.142826 2 O py 8 -1.815161 1 H py - 40 -1.413853 3 H py 39 1.152973 3 H px + 40 -1.413852 3 H py 39 1.152973 3 H px 18 -0.921529 2 O py 3 0.793884 1 H s 35 -0.796076 3 H s 20 0.775810 2 O px Vector 21 Occ=0.000000D+00 E= 7.037244D-01 Symmetry=a' - MO Center= 2.4D-01, 1.4D-01, -1.4D-16, r^2= 3.1D+00 + MO Center= 2.4D-01, 1.4D-01, 1.2D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.980217 2 O s 2 -3.982845 1 H s - 34 -3.986313 3 H s 20 1.401789 2 O px - 12 1.304627 2 O s 30 -0.608272 2 O d 0 + 34 -3.986313 3 H s 20 1.401788 2 O px + 12 1.304628 2 O s 30 -0.608272 2 O d 0 1 0.563634 1 H s 33 0.562843 3 H s 39 0.545850 3 H px 21 0.505711 2 O py Vector 22 Occ=0.000000D+00 E= 8.691256D-01 Symmetry=a" - MO Center= -4.0D-01, -8.9D-02, -1.4D-15, r^2= 2.0D+00 + MO Center= -4.0D-01, -8.9D-02, -4.4D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.015688 2 O d 1 22 -0.797957 2 O pz - 9 0.588386 1 H pz 41 0.588327 3 H pz + 9 0.588385 1 H pz 41 0.588327 3 H pz 29 -0.365667 2 O d -1 16 -0.253243 2 O pz 19 0.075863 2 O pz Vector 23 Occ=0.000000D+00 E= 8.806953D-01 Symmetry=a' - MO Center= -4.0D-01, -8.6D-02, 2.1D-15, r^2= 2.1D+00 + MO Center= -4.0D-01, -8.6D-02, 3.1D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.106614 2 O s 2 -0.761201 1 H s - 34 -0.763070 3 H s 32 -0.733682 2 O d 2 + 34 -0.763070 3 H s 32 -0.733681 2 O d 2 7 0.688243 1 H px 39 0.665050 3 H px 12 0.623784 2 O s 28 -0.607614 2 O d -2 30 0.535487 2 O d 0 20 -0.491119 2 O px Vector 24 Occ=0.000000D+00 E= 9.143067D-01 Symmetry=a" - MO Center= 1.8D-02, 6.2D-02, 2.4D-17, r^2= 2.1D+00 + MO Center= 1.8D-02, 6.2D-02, 9.2D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.132472 2 O d -1 9 -0.784938 1 H pz @@ -9410,17 +9412,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.052550 3 H pz 6 0.052253 1 H pz Vector 25 Occ=0.000000D+00 E= 1.014897D+00 Symmetry=a' - MO Center= 1.2D-01, 1.0D-01, -1.9D-15, r^2= 2.1D+00 + MO Center= 1.2D-01, 1.0D-01, 1.4D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.565525 2 O s 2 -2.551831 1 H s - 34 -2.546671 3 H s 12 1.497623 2 O s + 34 -2.546671 3 H s 12 1.497622 2 O s 17 1.160314 2 O px 20 0.745294 2 O px - 8 0.731858 1 H py 40 -0.665944 3 H py - 32 0.537335 2 O d 2 14 -0.525824 2 O px + 8 0.731858 1 H py 40 -0.665945 3 H py + 32 0.537336 2 O d 2 14 -0.525824 2 O px Vector 26 Occ=0.000000D+00 E= 1.144464D+00 Symmetry=a" - MO Center= 1.9D-01, 1.3D-01, 2.5D-16, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.3D-01, 5.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.617130 2 O pz 16 -0.945576 2 O pz @@ -9429,37 +9431,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 0.152593 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.175222D+00 Symmetry=a' - MO Center= -2.7D-01, -4.4D-02, -3.0D-17, r^2= 2.1D+00 + MO Center= -2.7D-01, -4.4D-02, 4.3D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.761999 1 H s 34 -4.741846 3 H s - 18 -1.901615 2 O py 8 -1.693433 1 H py + 2 4.761999 1 H s 34 -4.741845 3 H s + 18 -1.901616 2 O py 8 -1.693433 1 H py 39 1.572586 3 H px 21 -1.054478 2 O py - 40 -0.894337 3 H py 17 0.674823 2 O px + 40 -0.894336 3 H py 17 0.674823 2 O px 7 -0.638479 1 H px 28 0.608950 2 O d -2 Vector 28 Occ=0.000000D+00 E= 1.261344D+00 Symmetry=a' - MO Center= -2.5D-01, -2.8D-02, 2.0D-15, r^2= 1.8D+00 + MO Center= -2.5D-01, -2.8D-02, 6.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.591804 2 O s 17 1.496343 2 O px 1 -0.868854 1 H s 33 -0.863503 3 H s 30 -0.769144 2 O d 0 14 -0.617653 2 O px - 18 0.527152 2 O py 11 0.516361 2 O s - 12 -0.426411 2 O s 34 -0.409660 3 H s + 18 0.527151 2 O py 11 0.516361 2 O s + 12 -0.426411 2 O s 34 -0.409661 3 H s Vector 29 Occ=0.000000D+00 E= 1.679266D+00 Symmetry=a' - MO Center= 2.7D-01, 1.5D-01, -3.2D-18, r^2= 1.8D+00 + MO Center= 2.7D-01, 1.5D-01, 3.0D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.022293 2 O py 2 -0.873578 1 H s - 34 0.872355 3 H s 4 -0.779784 1 H px - 7 0.779885 1 H px 18 0.765297 2 O py + 21 1.022293 2 O py 2 -0.873577 1 H s + 34 0.872354 3 H s 4 -0.779784 1 H px + 7 0.779885 1 H px 18 0.765296 2 O py 37 0.684449 3 H py 40 -0.579898 3 H py - 39 -0.531905 3 H px 28 0.507444 2 O d -2 + 39 -0.531904 3 H px 28 0.507444 2 O d -2 Vector 30 Occ=0.000000D+00 E= 1.692323D+00 Symmetry=a" - MO Center= 2.4D-01, 1.4D-01, -2.8D-17, r^2= 1.5D+00 + MO Center= 2.4D-01, 1.4D-01, -7.3D-18, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.943755 3 H pz 6 0.936540 1 H pz @@ -9468,7 +9470,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.069164 2 O d -1 26 0.025224 2 O d 1 Vector 31 Occ=0.000000D+00 E= 1.791021D+00 Symmetry=a" - MO Center= 3.7D-01, 2.0D-01, 7.6D-20, r^2= 1.4D+00 + MO Center= 3.7D-01, 2.0D-01, -4.6D-19, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.993480 1 H pz 38 0.985059 3 H pz @@ -9478,17 +9480,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.060160 2 O d 1 Vector 32 Occ=0.000000D+00 E= 2.046506D+00 Symmetry=a' - MO Center= 1.9D-01, 1.2D-01, -2.7D-17, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.2D-01, 1.1D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.776719 2 O s 13 1.374284 2 O s - 32 -1.121323 2 O d 2 34 -1.124957 3 H s - 2 -1.088892 1 H s 4 1.092891 1 H px - 28 -0.936621 2 O d -2 37 0.930936 3 H py - 11 -0.697267 2 O s 36 0.645951 3 H px + 12 1.776719 2 O s 13 1.374283 2 O s + 32 -1.121322 2 O d 2 34 -1.124957 3 H s + 2 -1.088891 1 H s 4 1.092892 1 H px + 28 -0.936621 2 O d -2 37 0.930937 3 H py + 11 -0.697266 2 O s 36 0.645950 3 H px Vector 33 Occ=0.000000D+00 E= 2.063536D+00 Symmetry=a' - MO Center= 3.4D-01, 1.7D-01, 9.8D-18, r^2= 1.4D+00 + MO Center= 3.4D-01, 1.7D-01, -9.1D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.286073 1 H s 34 -2.280451 3 H s @@ -9498,37 +9500,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 0.590593 3 H py 17 0.566964 2 O px Vector 34 Occ=0.000000D+00 E= 2.202541D+00 Symmetry=a' - MO Center= 3.7D-01, 2.0D-01, -3.0D-17, r^2= 1.4D+00 + MO Center= 3.7D-01, 2.0D-01, -5.2D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.742822 2 O s 11 -1.506628 2 O s - 13 1.147572 2 O s 2 -0.850726 1 H s - 34 -0.759768 3 H s 36 -0.743064 3 H px - 8 0.700868 1 H py 10 -0.662817 2 O s - 5 -0.658529 1 H py 39 0.614859 3 H px + 12 1.742823 2 O s 11 -1.506628 2 O s + 13 1.147573 2 O s 2 -0.850727 1 H s + 34 -0.759767 3 H s 36 -0.743064 3 H px + 8 0.700869 1 H py 10 -0.662817 2 O s + 5 -0.658529 1 H py 39 0.614858 3 H px Vector 35 Occ=0.000000D+00 E= 2.334143D+00 Symmetry=a' - MO Center= 1.8D-01, 1.2D-01, 6.4D-18, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, -1.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.669943 1 H s 34 -4.667783 3 H s + 2 4.669943 1 H s 34 -4.667782 3 H s 18 -3.687584 2 O py 1 2.196291 1 H s 33 -2.192494 3 H s 28 -1.560504 2 O d -2 8 -1.548065 1 H py 17 1.331263 2 O px 32 1.295966 2 O d 2 21 -1.170682 2 O py Vector 36 Occ=0.000000D+00 E= 2.585662D+00 Symmetry=a' - MO Center= 1.1D-01, 9.6D-02, -9.1D-17, r^2= 1.7D+00 + MO Center= 1.1D-01, 9.6D-02, 9.5D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.738337 2 O s 13 4.549335 2 O s 2 -3.283721 1 H s 34 -3.286036 3 H s - 17 2.278860 2 O px 1 -1.640706 1 H s + 17 2.278859 2 O px 1 -1.640706 1 H s 33 -1.641220 3 H s 11 -1.476510 2 O s 30 -1.011923 2 O d 0 5 0.908931 1 H py Vector 37 Occ=0.000000D+00 E= 3.175544D+00 Symmetry=a" - MO Center= -1.4D-01, 6.2D-03, -6.3D-16, r^2= 7.6D-01 + MO Center= -1.4D-01, 6.2D-03, 2.2D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.125087 2 O d 1 31 -0.655085 2 O d 1 @@ -9538,40 +9540,40 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.106006 3 H pz 6 0.105234 1 H pz Vector 38 Occ=0.000000D+00 E= 3.187224D+00 Symmetry=a' - MO Center= -1.3D-01, 8.2D-03, 3.1D-18, r^2= 7.8D-01 + MO Center= -1.3D-01, 8.2D-03, -7.4D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.852222 2 O d 2 23 0.706085 2 O d -2 12 0.633609 2 O s 32 -0.485341 2 O d 2 - 25 -0.462771 2 O d 0 28 -0.402920 2 O d -2 + 25 -0.462771 2 O d 0 28 -0.402921 2 O d -2 7 0.326184 1 H px 39 0.295656 3 H px 13 0.273718 2 O s 20 -0.230943 2 O px Vector 39 Occ=0.000000D+00 E= 3.199720D+00 Symmetry=a" - MO Center= -9.1D-02, 2.4D-02, 2.8D-17, r^2= 7.6D-01 + MO Center= -9.1D-02, 2.4D-02, -6.3D-18, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.135973 2 O d -1 29 -0.681413 2 O d -1 26 0.401835 2 O d 1 9 0.341921 1 H pz - 41 -0.337643 3 H pz 31 -0.241506 2 O d 1 + 41 -0.337642 3 H pz 31 -0.241506 2 O d 1 6 -0.126681 1 H pz 38 0.124334 3 H pz Vector 40 Occ=0.000000D+00 E= 3.499779D+00 Symmetry=a' - MO Center= -1.3D-02, 5.1D-02, 4.1D-18, r^2= 8.8D-01 + MO Center= -1.3D-02, 5.1D-02, -2.5D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.618122 2 O s 13 1.697679 2 O s - 17 1.405999 2 O px 2 -1.378744 1 H s + 17 1.405998 2 O px 2 -1.378744 1 H s 34 -1.384009 3 H s 1 -1.260639 1 H s 33 -1.266107 3 H s 25 -1.093669 2 O d 0 5 0.832645 1 H py 36 0.691754 3 H px Vector 41 Occ=0.000000D+00 E= 3.762090D+00 Symmetry=a' - MO Center= -4.7D-02, 4.0D-02, -7.8D-20, r^2= 8.9D-01 + MO Center= -4.7D-02, 4.0D-02, -3.3D-20, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.454099 1 H s 34 -2.433001 3 H s - 18 -2.269182 2 O py 1 1.486671 1 H s + 2 2.454100 1 H s 34 -2.433001 3 H s + 18 -2.269183 2 O py 1 1.486671 1 H s 33 -1.467316 3 H s 23 -1.018854 2 O d -2 27 0.847046 2 O d 2 8 -0.840597 1 H py 5 -0.835355 1 H py 17 0.808076 2 O px @@ -9579,13 +9581,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 center of mass -------------- - x = -0.12095430 y = 0.06283062 z = 0.00000000 + x = -0.12095427 y = 0.06283067 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.939284159910 0.600581482831 0.000000000000 - 0.600581482831 2.503042829640 0.000000000000 - 0.000000000000 0.000000000000 6.442326989551 + 3.939284320501 0.600581859951 0.000000000000 + 0.600581859951 2.503042719577 0.000000000000 + 0.000000000000 0.000000000000 6.442327040078 Multipole analysis of the density --------------------------------- @@ -9595,7 +9597,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.668173 0.470578 0.470578 -0.272983 - 1 0 1 0 0.240403 -0.362242 -0.362242 0.964887 + 1 0 1 0 0.240403 -0.362243 -0.362243 0.964888 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 2 0 0 -4.721075 -3.506488 -3.506488 2.291902 @@ -9606,7 +9608,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -5.862263 -2.931131 -2.931131 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values General Information @@ -9620,7 +9622,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -9644,8 +9646,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -9662,7 +9664,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -9703,15 +9705,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.12 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.14 | + | WALL | 0.00 | 0.05 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.43310459 -2.1D-04 0.00118 0.00035 0.01574 0.04923 10.7 +@ 2 -76.43310459 -2.1D-04 0.00118 0.00035 0.01574 0.04923 6.3 @@ -9776,7 +9778,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -9800,8 +9802,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -9818,7 +9820,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -9833,16 +9835,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004547413 - DFT-D3 Model - s8 scale factor : -0.000004547413 - sr6 scale factor : - Loading old vectors from job with title : H2O with Xs @@ -9861,12 +9860,13 @@ H2O with Xs 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 10.7 - Time prior to 1st pass: 10.7 + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57350 + Max. records in memory = 4 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -9875,40 +9875,41 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 305850 + Max. records in memory = 12 Max. recs in file = 3148870 Grid integrated density: 10.000000085513 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.66 12658192 - Stack Space remaining (MW): 13.11 13106812 + Heap Space remaining (MW): 25.80 25802258 + Stack Space remaining (MW): 26.21 26214012 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4331056089 -8.55D+01 5.06D-05 3.21D-06 10.9 + d= 0,ls=0.0,diis 1 -76.4331056090 -8.55D+01 5.06D-05 3.21D-06 6.4 Grid integrated density: 10.000000085488 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4331059520 -3.43D-07 8.55D-06 1.33D-07 11.0 - Grid integrated density: 10.000000085510 + d= 0,ls=0.0,diis 2 -76.4331059521 -3.43D-07 8.55D-06 1.33D-07 6.4 + Grid integrated density: 10.000000085511 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4331059593 -7.34D-09 3.87D-06 7.50D-08 11.1 + d= 0,ls=0.0,diis 3 -76.4331059594 -7.34D-09 3.87D-06 7.50D-08 6.5 - Total DFT energy = -76.433105959295 - One electron energy = -122.757240402585 - Coulomb energy = 46.519565821756 - Exchange-Corr. energy = -9.302260919910 - Nuclear repulsion energy = 9.106834088857 + Total DFT energy = -76.433105959390 + One electron energy = -122.757240351100 + Coulomb energy = 46.519565807184 + Exchange-Corr. energy = -9.302260917930 + Nuclear repulsion energy = 9.106834049868 Dispersion correction = -0.000004547413 - Numeric. integr. density = 10.000000085510 + Numeric. integr. density = 10.000000085511 - Total iterative time = 0.4s + Total iterative time = 0.2s @@ -9925,13 +9926,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878429D+01 Symmetry=a' - MO Center= -1.3D-01, 1.0D-02, 5.9D-28, r^2= 1.5D-02 + MO Center= -1.3D-01, 1.0D-02, -1.4D-27, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004554 2 O s Vector 2 Occ=2.000000D+00 E=-9.419593D-01 Symmetry=a' - MO Center= 6.5D-02, 7.9D-02, -4.9D-17, r^2= 4.9D-01 + MO Center= 6.5D-02, 7.9D-02, -4.8D-18, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.449464 2 O s 12 0.358344 2 O s @@ -9941,7 +9942,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 -0.036423 1 H s 34 -0.036460 3 H s Vector 3 Occ=2.000000D+00 E=-4.856478D-01 Symmetry=a' - MO Center= 7.7D-02, 8.3D-02, 9.3D-18, r^2= 7.8D-01 + MO Center= 7.7D-02, 8.3D-02, 2.5D-33, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.484094 2 O py 1 0.368009 1 H s @@ -9951,7 +9952,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.039693 3 H px 28 -0.034679 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.485015D-01 Symmetry=a' - MO Center= -1.8D-01, -9.3D-03, -1.5D-16, r^2= 7.6D-01 + MO Center= -1.8D-01, -9.3D-03, 5.7D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.515389 2 O px 12 -0.340683 2 O s @@ -9961,7 +9962,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.095946 2 O py 2 0.074304 1 H s Vector 5 Occ=2.000000D+00 E=-2.663643D-01 Symmetry=a" - MO Center= -8.3D-02, 2.6D-02, -1.2D-16, r^2= 7.3D-01 + MO Center= -8.3D-02, 2.6D-02, -1.3D-15, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631699 2 O pz 19 0.415060 2 O pz @@ -9970,7 +9971,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.027566 3 H pz Vector 6 Occ=0.000000D+00 E=-3.681090D-02 Symmetry=a' - MO Center= 6.9D-01, 3.0D-01, 2.0D-16, r^2= 6.5D+00 + MO Center= 6.9D-01, 3.0D-01, 2.3D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.474778 1 H s 35 0.475048 3 H s @@ -9979,8 +9980,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.160095 2 O px 11 -0.139316 2 O s 17 -0.138021 2 O px 1 0.070298 1 H s - Vector 7 Occ=0.000000D+00 E= 1.807691D-02 Symmetry=a' - MO Center= 6.6D-01, 3.0D-01, -9.1D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.807690D-02 Symmetry=a' + MO Center= 6.6D-01, 3.0D-01, 4.4D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.207258 1 H s 35 -2.206966 3 H s @@ -9990,7 +9991,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.067091 2 O px 17 0.062938 2 O px Vector 8 Occ=0.000000D+00 E= 8.997913D-02 Symmetry=a' - MO Center= -3.8D-01, -8.0D-02, 4.3D-15, r^2= 9.5D+00 + MO Center= -3.8D-01, -8.0D-02, 6.5D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.037994 2 O s 20 1.279404 2 O px @@ -10000,7 +10001,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.281777 3 H px 14 -0.245213 2 O px Vector 9 Occ=0.000000D+00 E= 1.060606D-01 Symmetry=a" - MO Center= -2.5D-01, -3.5D-02, -5.2D-15, r^2= 5.9D+00 + MO Center= -2.5D-01, -3.5D-02, -1.1D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.268364 2 O pz 19 -0.281414 2 O pz @@ -10008,7 +10009,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.138694 3 H pz 31 -0.030842 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.172935D-01 Symmetry=a' - MO Center= 3.3D-01, 1.7D-01, -5.8D-15, r^2= 7.8D+00 + MO Center= 3.3D-01, 1.7D-01, -2.7D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.160254 2 O s 20 -0.847749 2 O px @@ -10018,7 +10019,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.305863 2 O py 12 -0.268902 2 O s Vector 11 Occ=0.000000D+00 E= 1.316943D-01 Symmetry=a' - MO Center= 6.8D-01, 3.0D-01, 2.4D-16, r^2= 8.1D+00 + MO Center= 6.8D-01, 3.0D-01, 1.2D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.277527 1 H s 35 -2.275577 3 H s @@ -10028,17 +10029,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 -0.243551 3 H py 2 0.210161 1 H s Vector 12 Occ=0.000000D+00 E= 1.648591D-01 Symmetry=a' - MO Center= -4.8D-01, -1.2D-01, 1.6D-18, r^2= 8.0D+00 + MO Center= -4.8D-01, -1.2D-01, -6.9D-19, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.613386 2 O py 2 -2.196315 1 H s - 34 2.197058 3 H s 3 -2.186083 1 H s + 34 2.197058 3 H s 3 -2.186082 1 H s 35 2.186404 3 H s 20 -0.941256 2 O px 18 0.247259 2 O py 8 0.229044 1 H py 1 -0.171817 1 H s 33 0.171823 3 H s Vector 13 Occ=0.000000D+00 E= 2.059653D-01 Symmetry=a' - MO Center= 1.4D-01, 1.1D-01, 5.3D-15, r^2= 4.9D+00 + MO Center= 1.4D-01, 1.1D-01, -3.5D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.724205 2 O s 2 -2.251920 1 H s @@ -10048,14 +10049,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.384803 3 H px 17 0.212353 2 O px Vector 14 Occ=0.000000D+00 E= 2.580862D-01 Symmetry=a" - MO Center= 4.6D-01, 2.2D-01, 7.1D-16, r^2= 3.8D+00 + MO Center= 4.6D-01, 2.2D-01, -1.4D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.092559 1 H pz 41 -1.093050 3 H pz 29 -0.067414 2 O d -1 24 0.033712 2 O d -1 Vector 15 Occ=0.000000D+00 E= 2.691582D-01 Symmetry=a' - MO Center= -8.1D-03, 5.3D-02, -5.9D-16, r^2= 5.2D+00 + MO Center= -8.1D-03, 5.3D-02, -1.1D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.639254 2 O s 2 -2.324275 1 H s @@ -10065,7 +10066,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.440983 3 H px 3 -0.387922 1 H s Vector 16 Occ=0.000000D+00 E= 2.980925D-01 Symmetry=a" - MO Center= 2.7D-01, 1.5D-01, 2.0D-15, r^2= 4.4D+00 + MO Center= 2.7D-01, 1.5D-01, 6.7D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.280606 2 O pz 9 -1.161906 1 H pz @@ -10073,7 +10074,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.165443 2 O pz Vector 17 Occ=0.000000D+00 E= 4.214989D-01 Symmetry=a' - MO Center= 3.6D-01, 1.9D-01, 1.6D-19, r^2= 5.4D+00 + MO Center= 3.6D-01, 1.9D-01, 2.7D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 -2.203624 3 H py 21 2.172483 2 O py @@ -10083,7 +10084,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -0.534103 3 H s 39 -0.518010 3 H px Vector 18 Occ=0.000000D+00 E= 4.755776D-01 Symmetry=a' - MO Center= 6.2D-01, 2.7D-01, -3.3D-17, r^2= 5.0D+00 + MO Center= 6.2D-01, 2.7D-01, -2.4D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.045994 2 O s 34 -2.692495 3 H s @@ -10093,7 +10094,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.599971 3 H s 3 -0.596040 1 H s Vector 19 Occ=0.000000D+00 E= 4.956260D-01 Symmetry=a' - MO Center= 4.9D-01, 2.4D-01, -3.4D-18, r^2= 4.9D+00 + MO Center= 4.9D-01, 2.4D-01, 3.0D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.235831 1 H s 34 -6.224954 3 H s @@ -10103,7 +10104,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -1.165008 2 O py 20 0.527577 2 O px Vector 20 Occ=0.000000D+00 E= 5.875432D-01 Symmetry=a' - MO Center= 1.5D-02, 6.1D-02, -1.9D-17, r^2= 4.0D+00 + MO Center= 1.5D-02, 6.1D-02, 9.2D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.158989 1 H s 34 -6.161153 3 H s @@ -10113,17 +10114,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.794560 3 H s 20 0.771875 2 O px Vector 21 Occ=0.000000D+00 E= 7.039432D-01 Symmetry=a' - MO Center= 2.4D-01, 1.4D-01, -3.1D-16, r^2= 3.1D+00 + MO Center= 2.4D-01, 1.4D-01, 4.5D-17, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.976620 2 O s 2 -3.981779 1 H s - 34 -3.982326 3 H s 20 1.402811 2 O px + 13 5.976620 2 O s 2 -3.981780 1 H s + 34 -3.982326 3 H s 20 1.402810 2 O px 12 1.302614 2 O s 30 -0.609172 2 O d 0 1 0.562990 1 H s 33 0.562900 3 H s 39 0.541992 3 H px 21 0.505107 2 O py Vector 22 Occ=0.000000D+00 E= 8.691475D-01 Symmetry=a" - MO Center= -4.0D-01, -9.0D-02, 5.0D-15, r^2= 2.0D+00 + MO Center= -4.0D-01, -9.0D-02, 1.5D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.015703 2 O d 1 22 -0.798073 2 O pz @@ -10132,17 +10133,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.075926 2 O pz Vector 23 Occ=0.000000D+00 E= 8.807596D-01 Symmetry=a' - MO Center= -3.9D-01, -8.6D-02, -2.3D-15, r^2= 2.1D+00 + MO Center= -3.9D-01, -8.6D-02, 3.2D-18, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.109470 2 O s 2 -0.763485 1 H s 34 -0.763710 3 H s 32 -0.734990 2 O d 2 7 0.688441 1 H px 39 0.664917 3 H px 12 0.623531 2 O s 28 -0.608053 2 O d -2 - 30 0.533742 2 O d 0 20 -0.490200 2 O px + 30 0.533742 2 O d 0 20 -0.490201 2 O px Vector 24 Occ=0.000000D+00 E= 9.143346D-01 Symmetry=a" - MO Center= 1.8D-02, 6.2D-02, -7.9D-17, r^2= 2.1D+00 + MO Center= 1.8D-02, 6.2D-02, 1.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.132633 2 O d -1 9 -0.785131 1 H pz @@ -10150,7 +10151,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.052290 1 H pz 38 -0.052324 3 H pz Vector 25 Occ=0.000000D+00 E= 1.014718D+00 Symmetry=a' - MO Center= 1.2D-01, 9.9D-02, -9.2D-16, r^2= 2.1D+00 + MO Center= 1.2D-01, 9.9D-02, -2.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.569082 2 O s 2 -2.551505 1 H s @@ -10160,7 +10161,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.537476 2 O d 2 14 -0.525993 2 O px Vector 26 Occ=0.000000D+00 E= 1.144471D+00 Symmetry=a" - MO Center= 1.9D-01, 1.3D-01, -5.7D-17, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.3D-01, 2.2D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.617310 2 O pz 16 -0.945563 2 O pz @@ -10169,7 +10170,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 0.151250 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.175219D+00 Symmetry=a' - MO Center= -2.7D-01, -4.1D-02, 2.1D-16, r^2= 2.1D+00 + MO Center= -2.7D-01, -4.1D-02, 1.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 4.757677 1 H s 34 -4.755177 3 H s @@ -10179,7 +10180,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.639562 1 H px 28 0.608733 2 O d -2 Vector 28 Occ=0.000000D+00 E= 1.261481D+00 Symmetry=a' - MO Center= -2.4D-01, -3.2D-02, -1.5D-15, r^2= 1.8D+00 + MO Center= -2.4D-01, -3.2D-02, -3.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.588812 2 O s 17 1.492748 2 O px @@ -10189,17 +10190,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.427357 2 O s 34 -0.380115 3 H s Vector 29 Occ=0.000000D+00 E= 1.679548D+00 Symmetry=a' - MO Center= 2.7D-01, 1.5D-01, 6.3D-18, r^2= 1.8D+00 + MO Center= 2.7D-01, 1.5D-01, -3.8D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.023444 2 O py 2 -0.878605 1 H s - 34 0.878453 3 H s 4 -0.779822 1 H px + 34 0.878452 3 H s 4 -0.779822 1 H px 7 0.780668 1 H px 18 0.769977 2 O py 37 0.683261 3 H py 40 -0.578935 3 H py 39 -0.534192 3 H px 28 0.508853 2 O d -2 Vector 30 Occ=0.000000D+00 E= 1.692302D+00 Symmetry=a" - MO Center= 2.4D-01, 1.4D-01, 4.8D-18, r^2= 1.5D+00 + MO Center= 2.4D-01, 1.4D-01, 3.0D-18, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.939737 1 H pz 38 -0.940565 3 H pz @@ -10208,7 +10209,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.069232 2 O d -1 Vector 31 Occ=0.000000D+00 E= 1.791353D+00 Symmetry=a" - MO Center= 3.7D-01, 1.9D-01, 9.4D-20, r^2= 1.4D+00 + MO Center= 3.7D-01, 1.9D-01, 5.4D-20, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.990104 1 H pz 38 0.989122 3 H pz @@ -10218,7 +10219,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.060276 2 O d 1 Vector 32 Occ=0.000000D+00 E= 2.045969D+00 Symmetry=a' - MO Center= 1.9D-01, 1.2D-01, -9.1D-18, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.2D-01, -5.0D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.781904 2 O s 13 1.379248 2 O s @@ -10228,7 +10229,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 -0.699621 2 O s 36 0.648905 3 H px Vector 33 Occ=0.000000D+00 E= 2.064178D+00 Symmetry=a' - MO Center= 3.3D-01, 1.7D-01, -3.8D-17, r^2= 1.4D+00 + MO Center= 3.3D-01, 1.7D-01, 1.7D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.285882 1 H s 34 -2.285381 3 H s @@ -10238,7 +10239,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 0.596353 3 H py 17 0.560138 2 O px Vector 34 Occ=0.000000D+00 E= 2.203185D+00 Symmetry=a' - MO Center= 3.8D-01, 1.9D-01, 9.2D-19, r^2= 1.4D+00 + MO Center= 3.8D-01, 1.9D-01, -3.1D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.742057 2 O s 11 -1.506769 2 O s @@ -10248,17 +10249,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.652566 1 H py 39 0.626959 3 H px Vector 35 Occ=0.000000D+00 E= 2.334075D+00 Symmetry=a' - MO Center= 1.8D-01, 1.2D-01, -9.7D-17, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, -1.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.673029 1 H s 34 -4.672671 3 H s - 18 -3.687462 2 O py 1 2.194472 1 H s + 2 4.673028 1 H s 34 -4.672671 3 H s + 18 -3.687463 2 O py 1 2.194472 1 H s 33 -2.193968 3 H s 28 -1.562596 2 O d -2 8 -1.551397 1 H py 17 1.327883 2 O px 32 1.293169 2 O d 2 21 -1.170336 2 O py Vector 36 Occ=0.000000D+00 E= 2.586100D+00 Symmetry=a' - MO Center= 1.1D-01, 9.6D-02, 3.8D-18, r^2= 1.7D+00 + MO Center= 1.1D-01, 9.6D-02, 6.6D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.737817 2 O s 13 4.548690 2 O s @@ -10268,7 +10269,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -1.012595 2 O d 0 5 0.909437 1 H py Vector 37 Occ=0.000000D+00 E= 3.175588D+00 Symmetry=a" - MO Center= -1.4D-01, 5.7D-03, 7.1D-17, r^2= 7.6D-01 + MO Center= -1.4D-01, 5.7D-03, 8.8D-18, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.123150 2 O d 1 31 -0.653791 2 O d 1 @@ -10278,7 +10279,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.105763 1 H pz 38 0.105855 3 H pz Vector 38 Occ=0.000000D+00 E= 3.187315D+00 Symmetry=a' - MO Center= -1.3D-01, 7.6D-03, -3.7D-19, r^2= 7.8D-01 + MO Center= -1.3D-01, 7.6D-03, -2.0D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.853437 2 O d 2 23 0.706083 2 O d -2 @@ -10288,7 +10289,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.276134 2 O s 20 -0.230270 2 O px Vector 39 Occ=0.000000D+00 E= 3.199750D+00 Symmetry=a" - MO Center= -9.1D-02, 2.3D-02, -3.3D-17, r^2= 7.6D-01 + MO Center= -9.1D-02, 2.3D-02, 1.7D-18, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.134016 2 O d -1 29 -0.680276 2 O d -1 @@ -10297,7 +10298,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.125816 1 H pz 38 0.125527 3 H pz Vector 40 Occ=0.000000D+00 E= 3.499795D+00 Symmetry=a' - MO Center= -1.3D-02, 5.1D-02, 8.9D-18, r^2= 8.9D-01 + MO Center= -1.3D-02, 5.1D-02, -1.7D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.622591 2 O s 13 1.700288 2 O s @@ -10307,7 +10308,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.835614 1 H py 36 0.689426 3 H px Vector 41 Occ=0.000000D+00 E= 3.762720D+00 Symmetry=a' - MO Center= -4.7D-02, 3.9D-02, -1.3D-20, r^2= 8.9D-01 + MO Center= -4.7D-02, 3.9D-02, -2.0D-20, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.447778 1 H s 34 -2.445161 3 H s @@ -10319,13 +10320,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 center of mass -------------- - x = -0.12076093 y = 0.06185038 z = 0.00000000 + x = -0.12076092 y = 0.06185039 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.937490491787 0.594921596504 0.000000000000 - 0.594921596504 2.501025276711 0.000000000000 - 0.000000000000 0.000000000000 6.438515768498 + 3.937490589162 0.594921672077 0.000000000000 + 0.594921672077 2.501025239633 0.000000000000 + 0.000000000000 0.000000000000 6.438515828795 Multipole analysis of the density --------------------------------- @@ -10346,7 +10347,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -5.861560 -2.930780 -2.930780 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values Line search: step= 1.00 grad=-2.3D-06 hess= 9.4D-07 energy= -76.433106 mode=accept @@ -10367,12 +10368,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.17853892 0.92716067 0.00000000 - 2 O 8.0000 -0.12688387 0.01006254 0.00000000 - 3 H 1.0000 0.69319015 -0.50195499 0.00000000 - 4 X O 0.0000 2.10878158 -1.68391970 0.00000000 - 5 X H 0.0000 2.06524911 -2.26932786 -0.76642764 - 6 X H 0.0000 2.06524911 -2.26932786 0.76642764 + 1 H 1.0000 0.17853890 0.92716069 0.00000000 + 2 O 8.0000 -0.12688386 0.01006254 0.00000000 + 3 H 1.0000 0.69319015 -0.50195500 0.00000000 + 4 X O 0.0000 2.10878159 -1.68391970 0.00000000 + 5 X H 0.0000 2.06524912 -2.26932787 -0.76642764 + 6 X H 0.0000 2.06524912 -2.26932787 0.76642764 Atomic Mass ----------- @@ -10381,13 +10382,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1068340889 + Effective nuclear repulsion energy (a.u.) 9.1068340499 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.2708768545 0.9556457470 0.0000000000 + -0.2708767926 0.9556458068 0.0000000000 Symmetry information -------------------- @@ -10428,7 +10429,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -76.433105959295 + Total DFT energy = -76.433105959390 General Information @@ -10442,7 +10443,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -10466,8 +10467,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -10484,7 +10485,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -10525,15 +10526,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.05 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.43310596 -1.4D-06 0.00029 0.00009 0.00065 0.00178 11.3 +@ 3 -76.43310596 -1.4D-06 0.00029 0.00009 0.00065 0.00178 6.6 ok ok ok ok @@ -10550,7 +10551,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 Bend a3 3 2 1 103.55942 0.00005 4 Stretch r4 4 3 1.84416 -0.00001 5 Bend a4 4 3 2 172.11822 -0.00001 - 6 Torsion d4 4 3 2 1 180.00000 -0.00000 + 6 Torsion d4 4 3 2 1 180.00000 0.00000 7 Stretch r5 5 4 0.96541 -0.00000 8 Bend a5 5 4 3 110.73415 -0.00000 9 Torsion d5 5 4 3 2 58.08897 0.00000 @@ -10566,7 +10567,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.43310596 -1.4D-06 0.00029 0.00009 0.00065 0.00178 11.3 +@ 3 -76.43310596 -1.4D-06 0.00029 0.00009 0.00065 0.00178 6.6 ok ok ok ok @@ -10583,7 +10584,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 Bend a3 3 2 1 103.55942 0.00005 4 Stretch r4 4 3 1.84416 -0.00001 5 Bend a4 4 3 2 172.11822 -0.00001 - 6 Torsion d4 4 3 2 1 180.00000 -0.00000 + 6 Torsion d4 4 3 2 1 180.00000 0.00000 7 Stretch r5 5 4 0.96541 -0.00000 8 Bend a5 5 4 3 110.73415 -0.00000 9 Torsion d5 5 4 3 2 58.08897 0.00000 @@ -10600,12 +10601,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.17853892 0.92716067 0.00000000 - 2 O 8.0000 -0.12688387 0.01006254 0.00000000 - 3 H 1.0000 0.69319015 -0.50195499 0.00000000 - 4 X O 0.0000 2.10878158 -1.68391970 0.00000000 - 5 X H 0.0000 2.06524911 -2.26932786 -0.76642764 - 6 X H 0.0000 2.06524911 -2.26932786 0.76642764 + 1 H 1.0000 0.17853890 0.92716069 0.00000000 + 2 O 8.0000 -0.12688386 0.01006254 0.00000000 + 3 H 1.0000 0.69319015 -0.50195500 0.00000000 + 4 X O 0.0000 2.10878159 -1.68391970 0.00000000 + 5 X H 0.0000 2.06524912 -2.26932787 -0.76642764 + 6 X H 0.0000 2.06524912 -2.26932787 0.76642764 Atomic Mass ----------- @@ -10614,13 +10615,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1068340889 + Effective nuclear repulsion energy (a.u.) 9.1068340499 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.2708768545 0.9556457470 0.0000000000 + -0.2708767926 0.9556458068 0.0000000000 Symmetry information -------------------- @@ -10713,7 +10714,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 3.2s wall: 3.7s + Task times cpu: 2.0s wall: 2.0s NWChem Input Module @@ -10730,6 +10731,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 NWChem Analytic Hessian ----------------------- + ncent_ecp + ncent_ecp + ncent_ecp + ncent_ecp + NO ECPs here 566 + HESS GRID fine + NO ECPs here 566 + HESS GRID fine + NO ECPs here 566 + HESS GRID fine + NO ECPs here 566 + HESS GRID fine NWChem DFT Module ----------------- @@ -10761,7 +10774,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -10785,8 +10798,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -10803,7 +10816,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -10818,26 +10831,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004547413 - DFT-D3 Model - s8 scale factor : -0.000004547413 - sr6 scale factor : - Loading old vectors from job with title : H2O with Xs - Time after variat. SCF: 11.3 - Time prior to 1st pass: 11.3 + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 57350 + Max. records in memory = 5 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -10846,37 +10857,38 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 305850 + Max. records in memory = 12 Max. recs in file = 3148870 - Grid integrated density: 10.000000085490 + Grid integrated density: 10.000000085488 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.59 12592680 - Stack Space remaining (MW): 13.11 13106812 + Heap Space remaining (MW): 25.74 25736746 + Stack Space remaining (MW): 26.21 26214012 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4331059656 -8.55D+01 3.61D-06 1.60D-08 11.5 - Grid integrated density: 10.000000085514 + d= 0,ls=0.0,diis 1 -76.4331059657 -8.55D+01 3.61D-06 1.60D-08 6.7 + Grid integrated density: 10.000000085512 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4331059612 4.41D-09 2.40D-06 6.32D-08 11.6 + d= 0,ls=0.0,diis 2 -76.4331059613 4.41D-09 2.40D-06 6.32D-08 6.7 - Total DFT energy = -76.433105961230 - One electron energy = -122.757179696067 - Coulomb energy = 46.519497235467 - Exchange-Corr. energy = -9.302253042074 - Nuclear repulsion energy = 9.106834088857 + Total DFT energy = -76.433105961325 + One electron energy = -122.757179618557 + Coulomb energy = 46.519497191271 + Exchange-Corr. energy = -9.302253036494 + Nuclear repulsion energy = 9.106834049868 Dispersion correction = -0.000004547413 - Numeric. integr. density = 10.000000085514 + Numeric. integr. density = 10.000000085512 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -10884,13 +10896,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878426D+01 - MO Center= -1.3D-01, 1.0D-02, 4.3D-17, r^2= 1.5D-02 + MO Center= -1.3D-01, 1.0D-02, -7.8D-20, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004554 2 O s Vector 2 Occ=2.000000D+00 E=-9.419488D-01 - MO Center= 6.5D-02, 7.9D-02, -1.6D-15, r^2= 4.9D-01 + MO Center= 6.5D-02, 7.9D-02, 4.6D-18, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.449459 2 O s 12 0.358342 2 O s @@ -10900,17 +10912,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 -0.036421 1 H s 34 -0.036458 3 H s Vector 3 Occ=2.000000D+00 E=-4.856398D-01 - MO Center= 7.7D-02, 8.3D-02, 2.0D-14, r^2= 7.8D-01 + MO Center= 7.7D-02, 8.3D-02, -7.0D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.484087 2 O py 1 0.368010 1 H s + 15 0.484086 2 O py 1 0.368010 1 H s 33 -0.367982 3 H s 14 -0.174262 2 O px 18 0.134468 2 O py 2 0.126668 1 H s 34 -0.126653 3 H s 17 -0.048421 2 O px 36 0.039692 3 H px 28 -0.034678 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.484907D-01 - MO Center= -1.8D-01, -9.3D-03, -7.3D-13, r^2= 7.6D-01 + MO Center= -1.8D-01, -9.3D-03, 8.7D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.515379 2 O px 12 -0.340688 2 O s @@ -10920,7 +10932,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.095950 2 O py 2 0.074307 1 H s Vector 5 Occ=2.000000D+00 E=-2.663530D-01 - MO Center= -8.3D-02, 2.6D-02, -2.1D-13, r^2= 7.3D-01 + MO Center= -8.3D-02, 2.6D-02, -1.4D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631692 2 O pz 19 0.415061 2 O pz @@ -10929,7 +10941,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.027569 3 H pz Vector 6 Occ=0.000000D+00 E=-3.680968D-02 - MO Center= 6.9D-01, 3.0D-01, 3.2D-11, r^2= 6.5D+00 + MO Center= 6.9D-01, 3.0D-01, 1.3D-14, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.474743 1 H s 35 0.475094 3 H s @@ -10939,7 +10951,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.138025 2 O px 1 0.070292 1 H s Vector 7 Occ=0.000000D+00 E= 1.807778D-02 - MO Center= 6.6D-01, 3.0D-01, 8.2D-12, r^2= 1.1D+01 + MO Center= 6.6D-01, 3.0D-01, -4.9D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.207300 1 H s 35 -2.206972 3 H s @@ -10949,7 +10961,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.067088 2 O px 17 0.062935 2 O px Vector 8 Occ=0.000000D+00 E= 8.998089D-02 - MO Center= -3.8D-01, -8.0D-02, 1.3D-10, r^2= 9.5D+00 + MO Center= -3.8D-01, -8.0D-02, -2.6D-13, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.038062 2 O s 20 1.279408 2 O px @@ -10959,7 +10971,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.281803 3 H px 14 -0.245218 2 O px Vector 9 Occ=0.000000D+00 E= 1.060628D-01 - MO Center= -2.5D-01, -3.5D-02, -1.6D-10, r^2= 5.9D+00 + MO Center= -2.5D-01, -3.5D-02, -1.5D-13, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.268367 2 O pz 19 -0.281421 2 O pz @@ -10967,7 +10979,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.138690 3 H pz 31 -0.030842 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.172950D-01 - MO Center= 3.3D-01, 1.7D-01, 1.6D-11, r^2= 7.8D+00 + MO Center= 3.3D-01, 1.7D-01, 4.1D-13, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.160193 2 O s 20 -0.847734 2 O px @@ -10977,7 +10989,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.305971 2 O py 12 -0.268905 2 O s Vector 11 Occ=0.000000D+00 E= 1.316963D-01 - MO Center= 6.8D-01, 3.0D-01, -4.1D-12, r^2= 8.1D+00 + MO Center= 6.8D-01, 3.0D-01, -4.5D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.277608 1 H s 35 -2.275472 3 H s @@ -10987,7 +10999,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 -0.243530 3 H py 2 0.210201 1 H s Vector 12 Occ=0.000000D+00 E= 1.648601D-01 - MO Center= -4.8D-01, -1.2D-01, -4.1D-13, r^2= 8.0D+00 + MO Center= -4.8D-01, -1.2D-01, 1.0D-15, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.613375 2 O py 2 -2.196295 1 H s @@ -10997,34 +11009,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 -0.171813 1 H s 33 0.171827 3 H s Vector 13 Occ=0.000000D+00 E= 2.059662D-01 - MO Center= 1.4D-01, 1.1D-01, 5.2D-12, r^2= 4.9D+00 + MO Center= 1.4D-01, 1.1D-01, -4.3D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.724145 2 O s 2 -2.251907 1 H s 34 -2.251103 3 H s 20 0.578454 2 O px - 7 0.567160 1 H px 3 -0.427747 1 H s + 7 0.567160 1 H px 3 -0.427748 1 H s 35 -0.427792 3 H s 40 0.425019 3 H py 39 0.384814 3 H px 17 0.212349 2 O px Vector 14 Occ=0.000000D+00 E= 2.580867D-01 - MO Center= 4.6D-01, 2.2D-01, 1.2D-13, r^2= 3.8D+00 + MO Center= 4.6D-01, 2.2D-01, -5.1D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.092509 1 H pz 41 -1.093101 3 H pz 29 -0.067415 2 O d -1 24 0.033711 2 O d -1 Vector 15 Occ=0.000000D+00 E= 2.691597D-01 - MO Center= -8.1D-03, 5.3D-02, 2.0D-11, r^2= 5.2D+00 + MO Center= -8.1D-03, 5.3D-02, -1.8D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.639299 2 O s 2 -2.324337 1 H s + 13 4.639298 2 O s 2 -2.324337 1 H s 34 -2.323420 3 H s 20 1.872546 2 O px 7 -0.714821 1 H px 21 0.674545 2 O py - 17 0.625147 2 O px 40 -0.588317 3 H py + 17 0.625147 2 O px 40 -0.588318 3 H py 39 -0.440988 3 H px 3 -0.387945 1 H s Vector 16 Occ=0.000000D+00 E= 2.980936D-01 - MO Center= 2.7D-01, 1.5D-01, -2.9D-11, r^2= 4.4D+00 + MO Center= 2.7D-01, 1.5D-01, -1.6D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.280604 2 O pz 9 -1.161954 1 H pz @@ -11032,17 +11044,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.165445 2 O pz Vector 17 Occ=0.000000D+00 E= 4.214994D-01 - MO Center= 3.6D-01, 1.9D-01, 9.5D-13, r^2= 5.4D+00 + MO Center= 3.6D-01, 1.9D-01, 2.0D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 -2.203635 3 H py 21 2.172464 2 O py 7 1.804171 1 H px 8 -1.367849 1 H py 3 -1.075237 1 H s 35 1.075215 3 H s 20 -0.782294 2 O px 2 0.533986 1 H s - 34 -0.534147 3 H s 39 -0.517993 3 H px + 34 -0.534146 3 H s 39 -0.517993 3 H px Vector 18 Occ=0.000000D+00 E= 4.755798D-01 - MO Center= 6.2D-01, 2.7D-01, 2.1D-11, r^2= 5.0D+00 + MO Center= 6.2D-01, 2.7D-01, -1.9D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.046013 2 O s 34 -2.693232 3 H s @@ -11052,7 +11064,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.600122 3 H s 3 -0.595887 1 H s Vector 19 Occ=0.000000D+00 E= 4.956286D-01 - MO Center= 4.9D-01, 2.4D-01, -2.4D-12, r^2= 4.9D+00 + MO Center= 4.9D-01, 2.4D-01, 4.4D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.236235 1 H s 34 -6.224655 3 H s @@ -11062,7 +11074,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -1.165046 2 O py 20 0.527530 2 O px Vector 20 Occ=0.000000D+00 E= 5.875449D-01 - MO Center= 1.5D-02, 6.1D-02, 1.5D-12, r^2= 4.0D+00 + MO Center= 1.5D-02, 6.1D-02, -3.1D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.158836 1 H s 34 -6.161224 3 H s @@ -11072,7 +11084,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.794563 3 H s 20 0.771909 2 O px Vector 21 Occ=0.000000D+00 E= 7.039452D-01 - MO Center= 2.4D-01, 1.4D-01, -2.3D-11, r^2= 3.1D+00 + MO Center= 2.4D-01, 1.4D-01, 1.6D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.976617 2 O s 2 -3.981850 1 H s @@ -11082,7 +11094,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.541989 3 H px 21 0.505132 2 O py Vector 22 Occ=0.000000D+00 E= 8.691523D-01 - MO Center= -4.0D-01, -9.0D-02, -1.3D-10, r^2= 2.0D+00 + MO Center= -4.0D-01, -9.0D-02, 4.0D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.015704 2 O d 1 22 -0.798073 2 O pz @@ -11091,7 +11103,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.075915 2 O pz Vector 23 Occ=0.000000D+00 E= 8.807638D-01 - MO Center= -3.9D-01, -8.6D-02, 8.9D-11, r^2= 2.1D+00 + MO Center= -3.9D-01, -8.6D-02, -3.2D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.109418 2 O s 2 -0.763446 1 H s @@ -11101,7 +11113,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.533744 2 O d 0 20 -0.490208 2 O px Vector 24 Occ=0.000000D+00 E= 9.143383D-01 - MO Center= 1.8D-02, 6.2D-02, -6.6D-12, r^2= 2.1D+00 + MO Center= 1.8D-02, 6.2D-02, -7.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.132631 2 O d -1 9 -0.785122 1 H pz @@ -11109,7 +11121,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.052289 1 H pz 38 -0.052327 3 H pz Vector 25 Occ=0.000000D+00 E= 1.014722D+00 - MO Center= 1.2D-01, 9.9D-02, 5.0D-11, r^2= 2.1D+00 + MO Center= 1.2D-01, 9.9D-02, -1.4D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.569043 2 O s 2 -2.551522 1 H s @@ -11119,7 +11131,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.537471 2 O d 2 14 -0.525987 2 O px Vector 26 Occ=0.000000D+00 E= 1.144479D+00 - MO Center= 1.9D-01, 1.3D-01, -4.5D-12, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.3D-01, -3.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.617307 2 O pz 16 -0.945568 2 O pz @@ -11128,7 +11140,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 0.151257 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.175224D+00 - MO Center= -2.7D-01, -4.1D-02, 2.6D-12, r^2= 2.1D+00 + MO Center= -2.7D-01, -4.1D-02, 2.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 4.757650 1 H s 34 -4.755137 3 H s @@ -11138,7 +11150,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.639554 1 H px 28 0.608739 2 O d -2 Vector 28 Occ=0.000000D+00 E= 1.261487D+00 - MO Center= -2.4D-01, -3.2D-02, -1.7D-11, r^2= 1.8D+00 + MO Center= -2.4D-01, -3.2D-02, -1.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.588865 2 O s 17 1.492777 2 O px @@ -11148,7 +11160,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.427322 2 O s 34 -0.380246 3 H s Vector 29 Occ=0.000000D+00 E= 1.679550D+00 - MO Center= 2.7D-01, 1.5D-01, 2.8D-12, r^2= 1.8D+00 + MO Center= 2.7D-01, 1.5D-01, 4.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.023443 2 O py 2 -0.878601 1 H s @@ -11158,7 +11170,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.534187 3 H px 28 0.508837 2 O d -2 Vector 30 Occ=0.000000D+00 E= 1.692304D+00 - MO Center= 2.4D-01, 1.4D-01, -2.5D-12, r^2= 1.5D+00 + MO Center= 2.4D-01, 1.4D-01, -1.6D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.939692 1 H pz 38 -0.940611 3 H pz @@ -11167,7 +11179,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.069230 2 O d -1 Vector 31 Occ=0.000000D+00 E= 1.791354D+00 - MO Center= 3.7D-01, 1.9D-01, -4.4D-14, r^2= 1.4D+00 + MO Center= 3.7D-01, 1.9D-01, -1.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.990147 1 H pz 38 0.989079 3 H pz @@ -11177,7 +11189,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.060274 2 O d 1 Vector 32 Occ=0.000000D+00 E= 2.045972D+00 - MO Center= 1.9D-01, 1.2D-01, 1.7D-14, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.2D-01, 1.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.781872 2 O s 13 1.379220 2 O s @@ -11187,27 +11199,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 -0.699604 2 O s 36 0.648869 3 H px Vector 33 Occ=0.000000D+00 E= 2.064184D+00 - MO Center= 3.3D-01, 1.7D-01, -2.6D-13, r^2= 1.4D+00 + MO Center= 3.3D-01, 1.7D-01, 8.4D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.285970 1 H s 34 -2.285335 3 H s 18 -1.553313 2 O py 8 -1.260833 1 H py 39 0.900493 3 H px 40 -0.892658 3 H py 15 0.846088 2 O py 5 0.770186 1 H py - 37 0.596284 3 H py 17 0.560189 2 O px + 37 0.596284 3 H py 17 0.560190 2 O px Vector 34 Occ=0.000000D+00 E= 2.203191D+00 - MO Center= 3.8D-01, 1.9D-01, -4.8D-13, r^2= 1.4D+00 + MO Center= 3.8D-01, 1.9D-01, -1.5D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.742052 2 O s 11 -1.506772 2 O s 13 1.146236 2 O s 2 -0.809917 1 H s - 34 -0.798452 3 H s 36 -0.746222 3 H px + 34 -0.798453 3 H s 36 -0.746222 3 H px 8 0.682668 1 H py 10 -0.662970 2 O s 5 -0.652585 1 H py 39 0.626914 3 H px Vector 35 Occ=0.000000D+00 E= 2.334078D+00 - MO Center= 1.8D-01, 1.2D-01, 2.0D-13, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, -1.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 4.672970 1 H s 34 -4.672733 3 H s @@ -11217,7 +11229,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 1.293178 2 O d 2 21 -1.170333 2 O py Vector 36 Occ=0.000000D+00 E= 2.586105D+00 - MO Center= 1.1D-01, 9.6D-02, 4.8D-14, r^2= 1.7D+00 + MO Center= 1.1D-01, 9.6D-02, -2.2D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.737838 2 O s 13 4.548695 2 O s @@ -11227,7 +11239,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -1.012593 2 O d 0 5 0.909446 1 H py Vector 37 Occ=0.000000D+00 E= 3.175599D+00 - MO Center= -1.4D-01, 5.7D-03, -4.4D-12, r^2= 7.6D-01 + MO Center= -1.4D-01, 5.7D-03, 1.5D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.123159 2 O d 1 31 -0.653795 2 O d 1 @@ -11237,7 +11249,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.105760 1 H pz 38 0.105857 3 H pz Vector 38 Occ=0.000000D+00 E= 3.187325D+00 - MO Center= -1.3D-01, 7.6D-03, 2.0D-12, r^2= 7.8D-01 + MO Center= -1.3D-01, 7.6D-03, -8.2D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.853437 2 O d 2 23 0.706083 2 O d -2 @@ -11247,7 +11259,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.276128 2 O s 20 -0.230270 2 O px Vector 39 Occ=0.000000D+00 E= 3.199760D+00 - MO Center= -9.1D-02, 2.3D-02, -2.3D-13, r^2= 7.6D-01 + MO Center= -9.1D-02, 2.3D-02, -3.6D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.134025 2 O d -1 29 -0.680279 2 O d -1 @@ -11256,7 +11268,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.125818 1 H pz 38 0.125524 3 H pz Vector 40 Occ=0.000000D+00 E= 3.499804D+00 - MO Center= -1.3D-02, 5.1D-02, 3.3D-12, r^2= 8.9D-01 + MO Center= -1.3D-02, 5.1D-02, -4.3D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.622574 2 O s 13 1.700274 2 O s @@ -11266,7 +11278,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.835607 1 H py 36 0.689426 3 H px Vector 41 Occ=0.000000D+00 E= 3.762729D+00 - MO Center= -4.7D-02, 3.9D-02, 2.0D-13, r^2= 8.9D-01 + MO Center= -4.7D-02, 3.9D-02, 4.4D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.447775 1 H s 34 -2.445140 3 H s @@ -11278,13 +11290,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 center of mass -------------- - x = -0.12076093 y = 0.06185038 z = 0.00000000 + x = -0.12076092 y = 0.06185039 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.937490491787 0.594921596504 0.000000000000 - 0.594921596504 2.501025276711 0.000000000000 - 0.000000000000 0.000000000000 6.438515768498 + 3.937490589162 0.594921672077 0.000000000000 + 0.594921672077 2.501025239633 0.000000000000 + 0.000000000000 0.000000000000 6.438515828795 Multipole analysis of the density --------------------------------- @@ -11299,13 +11311,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 2 0 0 -4.720874 -3.505293 -3.505293 2.289712 2 1 1 0 -0.394328 0.146783 0.146783 -0.687895 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -3.547284 -3.759860 -3.759860 3.972437 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -5.861680 -2.930840 -2.930840 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess stpr_wrt_fd_dipole: overwrite of existing file./dft_bsse.fd_ddipole @@ -11316,12 +11328,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 HESSIAN: 2-el 1st deriv. term done in 0.1s - HESSIAN: 2-el 2nd deriv. term done in 0.4s + HESSIAN: 2-el 2nd deriv. term done in 0.2s stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess stpr_wrt_fd_dipole: overwrite of existing file./dft_bsse.fd_ddipole - HESSIAN: the two electron contributions are done in 1.3s + HESSIAN: the two electron contributions are done in 0.7s NWChem CPHF Module ------------------ @@ -11337,10 +11349,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 max iterations = 50 max subspace = 180 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 57349 + Max. records in memory = 5 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -11349,9 +11362,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid integrated density: 10.000000085498 + Grid integrated density: 10.000000085496 Requested integration accuracy: 0.10E-13 - SCF residual: 1.220354026956628E-005 + SCF residual: 1.220262347364953E-005 Iterative solution of linear equations @@ -11360,18 +11373,18 @@ Iterative solution of linear equations Maximum subspace 180 Iterations 50 Convergence 1.0D-04 - Start time 13.7 + Start time 7.9 iter nsub residual time ---- ------ -------- --------- - 1 18 1.55D-01 14.3 - 2 36 8.87D-02 14.9 - 3 54 1.62D-03 15.5 - 4 72 1.16D-04 16.2 - 5 90 4.05D-06 16.8 + 1 18 1.55D-01 8.2 + 2 36 8.87D-02 8.6 + 3 54 1.62D-03 9.0 + 4 72 1.16D-04 9.3 + 5 90 4.05D-06 9.7 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values HESSIAN: the CPHF contributions are done stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess @@ -11387,7 +11400,7 @@ Iterative solution of linear equations d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = -0.3284 [ -1.5775] d_dipole_x/ = 0.0501 [ 0.2408] - d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = 0.1188 [ 0.5706] d_dipole_x/ = 0.0382 [ 0.1833] d_dipole_x/ = -0.0000 [ -0.0000] @@ -11422,14 +11435,14 @@ Iterative solution of linear equations d_dipole_y/ = 0.0000 [ 0.0000] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.3143 [ 1.5096] d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = -0.6282 [ -3.0175] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.3143 [ 1.5094] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.0000 [ 0.0000] @@ -11447,29 +11460,29 @@ Iterative solution of linear equations ./dft_bsse.hess - + vdW contribution to hessian 1 2 3 4 5 6 7 8 - 1 0.0850 0.1303 0.0000 -0.0905 -0.1733 -0.0000 0.0055 0.0430 + 1 0.0850 0.1303 -0.0000 -0.0905 -0.1733 0.0000 0.0055 0.0430 2 0.1303 0.4879 -0.0000 -0.1123 -0.4631 0.0000 -0.0180 -0.0247 - 3 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 - 4 -0.0905 -0.1123 -0.0000 0.4763 -0.0682 0.0000 -0.3818 0.1789 - 5 -0.1733 -0.4631 0.0000 -0.0682 0.6422 0.0000 0.2400 -0.1713 - 6 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0040 -0.0000 0.0000 - 7 0.0055 -0.0180 0.0000 -0.3818 0.2400 -0.0000 0.3763 -0.2220 - 8 0.0430 -0.0247 -0.0000 0.1789 -0.1713 0.0000 -0.2220 0.1961 - 9 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 + 3 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 4 -0.0905 -0.1123 0.0000 0.4763 -0.0682 -0.0000 -0.3818 0.1789 + 5 -0.1733 -0.4631 -0.0000 -0.0682 0.6422 -0.0000 0.2400 -0.1713 + 6 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0040 0.0000 -0.0000 + 7 0.0055 -0.0180 -0.0000 -0.3818 0.2400 0.0000 0.3763 -0.2220 + 8 0.0430 -0.0247 0.0000 0.1789 -0.1713 -0.0000 -0.2220 0.1961 + 9 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 9 10 11 12 13 14 15 16 - 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 18 @@ -11493,25 +11506,25 @@ Iterative solution of linear equations 17 18 1 2 3 4 5 6 7 8 - 1 0.0850 0.1303 0.0000 -0.0905 -0.1733 -0.0000 0.0055 0.0430 + 1 0.0850 0.1303 -0.0000 -0.0905 -0.1733 0.0000 0.0055 0.0430 2 0.1303 0.4879 -0.0000 -0.1123 -0.4631 0.0000 -0.0180 -0.0247 - 3 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 - 4 -0.0905 -0.1123 -0.0000 0.4763 -0.0682 0.0000 -0.3818 0.1789 - 5 -0.1733 -0.4631 0.0000 -0.0682 0.6422 0.0000 0.2400 -0.1713 - 6 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0040 -0.0000 0.0000 - 7 0.0055 -0.0180 0.0000 -0.3818 0.2400 -0.0000 0.3763 -0.2219 - 8 0.0430 -0.0247 -0.0000 0.1789 -0.1713 0.0000 -0.2219 0.1961 - 9 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 + 3 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 4 -0.0905 -0.1123 0.0000 0.4763 -0.0682 -0.0000 -0.3818 0.1789 + 5 -0.1733 -0.4631 -0.0000 -0.0682 0.6422 -0.0000 0.2400 -0.1713 + 6 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0040 0.0000 -0.0000 + 7 0.0055 -0.0180 -0.0000 -0.3818 0.2400 0.0000 0.3763 -0.2219 + 8 0.0430 -0.0247 0.0000 0.1789 -0.1713 -0.0000 -0.2219 0.1961 + 9 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 9 10 11 12 13 14 15 16 - 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 18 @@ -11520,7 +11533,7 @@ Iterative solution of linear equations ./dft_bsse.hess - + s6 = 1.00000000000000 vdw to hessian contribution is done @@ -11538,12 +11551,12 @@ Iterative solution of linear equations ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - H 1 3.3738964D-01 1.7520796D+00 0.0000000D+00 1.0078250D+00 - O 2 -2.3977574D-01 1.9015441D-02 0.0000000D+00 1.5994910D+01 + H 1 3.3738960D-01 1.7520796D+00 0.0000000D+00 1.0078250D+00 + O 2 -2.3977573D-01 1.9015446D-02 0.0000000D+00 1.5994910D+01 H 3 1.3099394D+00 -9.4855740D-01 0.0000000D+00 1.0078250D+00 bq 4 3.9850194D+00 -3.1821468D+00 0.0000000D+00 0.0000000D+00 - bq 5 3.9027549D+00 -4.2884078D+00 -1.4483382D+00 0.0000000D+00 - bq 6 3.9027549D+00 -4.2884078D+00 1.4483382D+00 0.0000000D+00 + bq 5 3.9027549D+00 -4.2884079D+00 -1.4483382D+00 0.0000000D+00 + bq 6 3.9027549D+00 -4.2884079D+00 1.4483382D+00 0.0000000D+00 -------------------------------------------------------------------------- @@ -11558,13 +11571,13 @@ Iterative solution of linear equations ----- ----- ----- ----- ----- 1 8.43725D+01 2 1.29295D+02 4.84085D+02 - 3 8.91731D-12 -1.81500D-10 7.49753D-02 - 4 -2.25442D+01 -2.79676D+01 -7.48631D-11 2.97804D+01 - 5 -4.31740D+01 -1.15351D+02 9.57457D-11 -4.26192D+00 4.01526D+01 - 6 -5.72485D-11 8.40756D-11 -6.11997D-03 1.50817D-12 8.43793D-11 2.51062D-01 - 7 5.46628D+00 -1.78766D+01 2.45412D-10 -9.50874D+01 5.97676D+01 -2.35789D-10 3.73367D+02 - 8 4.26953D+01 -2.45212D+01 -2.75325D-10 4.45611D+01 -4.26695D+01 1.71672D-10 -2.20221D+02 1.94538D+02 - 9 3.09083D-11 -5.73671D-10 -1.43528D-02 -1.88730D-13 1.33740D-10 -2.95864D-02 1.06781D-11 -8.59070D-12 1.68454D-01 + 3 -1.86666D-11 -2.05520D-10 7.49780D-02 + 4 -2.25442D+01 -2.79676D+01 6.00501D-11 2.97804D+01 + 5 -4.31740D+01 -1.15351D+02 -1.15586D-11 -4.26192D+00 4.01526D+01 + 6 9.44541D-12 1.03162D-10 -6.12025D-03 -1.43780D-11 -1.92720D-11 2.51062D-01 + 7 5.46628D+00 -1.78766D+01 -1.85443D-10 -9.50874D+01 5.97676D+01 7.39300D-11 3.73367D+02 + 8 4.26953D+01 -2.45212D+01 1.49855D-10 4.45611D+01 -4.26695D+01 -9.48417D-11 -2.20221D+02 1.94538D+02 + 9 -3.80359D-11 -2.39236D-10 -1.43544D-02 3.29087D-11 4.13525D-11 -2.95864D-02 -9.28396D-11 7.49123D-11 1.68456D-01 10 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 11 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 12 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 @@ -11621,15 +11634,15 @@ Iterative solution of linear equations Frequency 0.00 0.00 0.00 43.67 57.26 65.37 - 1 0.00000 0.00000 0.00000 -0.00000 -0.66464 -0.00000 + 1 0.00000 0.00000 0.00000 0.00000 -0.66464 0.00000 2 0.00000 0.00000 0.00000 0.00000 0.23155 0.00000 - 3 0.00000 0.00000 0.00000 0.98049 -0.00000 0.17555 - 4 0.00000 0.00000 0.00000 -0.00000 -0.00423 -0.00000 + 3 0.00000 0.00000 0.00000 0.98048 0.00000 -0.17557 + 4 0.00000 0.00000 0.00000 0.00000 -0.00423 0.00000 5 0.00000 0.00000 0.00000 0.00000 0.01162 0.00000 - 6 0.00000 0.00000 0.00000 0.01527 -0.00000 -0.07466 + 6 0.00000 0.00000 0.00000 0.01527 0.00000 0.07466 7 0.00000 0.00000 0.00000 0.00000 0.36406 0.00000 8 0.00000 0.00000 0.00000 0.00000 0.60158 0.00000 - 9 0.00000 0.00000 0.00000 0.16487 0.00000 -0.93432 + 9 0.00000 0.00000 0.00000 0.16488 0.00000 0.93432 10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -11644,15 +11657,15 @@ Iterative solution of linear equations Frequency 72.07 82.98 113.85 1613.31 3765.78 3882.08 - 1 0.22182 -0.00000 0.09417 -0.64482 0.17294 0.21614 + 1 0.22182 0.00000 0.09417 -0.64482 0.17294 0.21614 2 0.07981 0.00000 0.16799 0.20871 0.66156 0.65024 - 3 0.00000 -0.00781 -0.00000 0.00000 0.00000 0.00000 + 3 0.00000 -0.00781 0.00000 0.00000 0.00000 0.00000 4 0.22168 0.00000 -0.08145 0.06370 -0.04660 0.02231 - 5 0.07978 -0.00000 0.22630 0.02295 -0.01607 -0.06341 - 6 0.00000 0.23814 0.00000 -0.00000 0.00000 0.00000 + 5 0.07978 0.00000 0.22630 0.02295 -0.01607 -0.06341 + 6 0.00000 0.23814 0.00000 0.00000 0.00000 0.00000 7 0.22206 0.00000 -0.17950 -0.36419 0.56638 -0.56986 8 0.08026 0.00000 0.06955 -0.57227 -0.40660 0.35531 - 9 0.00000 -0.30348 0.00000 -0.00000 0.00000 0.00000 + 9 0.00000 -0.30348 0.00000 0.00000 0.00000 0.00000 10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -11679,14 +11692,14 @@ Iterative solution of linear equations 8 0.000 || 0.000 0.000 0.000 9 0.000 || 0.000 0.000 0.000 10 43.674 || -0.000 0.000 1.683 - 11 57.263 || -0.441 1.223 -0.000 - 12 65.374 || -0.000 0.000 -0.920 - 13 72.071 || 0.001 0.001 -0.000 - 14 82.980 || -0.000 0.000 -1.188 + 11 57.264 || -0.441 1.223 0.000 + 12 65.374 || -0.000 0.000 0.920 + 13 72.071 || 0.001 0.001 0.000 + 14 82.980 || 0.000 -0.000 -1.188 15 113.850 || 0.117 -0.324 -0.000 - 16 1613.311 || -1.146 -0.413 -0.000 + 16 1613.311 || -1.146 -0.413 0.000 17 3765.781 || 0.212 0.065 -0.000 - 18 3882.083 || -0.368 1.030 -0.000 + 18 3882.083 || -0.368 1.030 0.000 ---------------------------------------------------------------------------- @@ -11706,9 +11719,9 @@ Iterative solution of linear equations 7 0.000 || 0.000000 0.000 0.000 0.000 8 0.000 || 0.000000 0.000 0.000 0.000 9 0.000 || 0.000000 0.000 0.000 0.000 - 10 43.674 || 0.122757 2.832 119.670 52.940 - 11 57.263 || 0.073210 1.689 71.369 31.572 - 12 65.374 || 0.036687 0.846 35.764 15.821 + 10 43.674 || 0.122760 2.832 119.673 52.941 + 11 57.264 || 0.073210 1.689 71.369 31.572 + 12 65.374 || 0.036684 0.846 35.761 15.820 13 72.071 || 0.000000 0.000 0.000 0.000 14 82.980 || 0.061223 1.412 59.683 26.403 15 113.850 || 0.005155 0.119 5.026 2.223 @@ -11724,7 +11737,7 @@ Iterative solution of linear equations Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:1.1714D-33 + Projected Nuclear Hessian trans-rot subspace norm:3.0583D-34 (should be close to zero!) -------------------------------------------------------- @@ -11736,50 +11749,50 @@ Iterative solution of linear equations ----- ----- ----- ----- ----- 1 8.47789D+01 2 1.29582D+02 4.84553D+02 - 3 7.65878D-11 1.09871D-10 3.50122D-01 - 4 -2.27054D+01 -2.79026D+01 -3.93602D-11 2.96928D+01 - 5 -4.33163D+01 -1.15694D+02 -4.59089D-11 -4.26794D+00 3.99279D+01 - 6 -3.51614D-11 2.67450D-11 -1.60976D-01 9.43739D-12 1.25655D-11 8.15846D-02 - 7 5.69107D+00 -1.78157D+01 3.43814D-10 -9.52270D+01 5.97809D+01 -1.29967D-10 3.73513D+02 - 8 4.29257D+01 -2.41303D+01 -1.85149D-10 4.46350D+01 -4.29548D+01 5.30086D-11 -2.20186D+02 1.94860D+02 - 9 6.00533D-11 -3.78481D-10 2.73232D-01 6.48237D-12 2.94251D-11 -1.66077D-01 1.45310D-10 -4.23091D-12 4.30697D-01 - 10 1.60037D-04 -4.38648D-04 -2.36849D-13 -3.95133D-04 4.37376D-04 1.17159D-13 2.44881D-04 -4.16661D-04 -2.21757D-13 1.14208D-06 - 11 4.59971D-05 4.93561D-04 2.70068D-13 2.87216D-04 -4.30518D-04 -1.36045D-13 -1.68165D-04 4.03855D-04 2.79240D-13 -9.31670D-07 - 12 -3.01458D-14 2.04330D-13 -1.32168D-04 2.22227D-14 -4.26314D-14 7.29770D-05 -1.48396D-13 9.18266D-14 -1.71598D-04 8.57425D-17 - 13 -1.05532D-04 -7.45207D-04 -7.63240D-04 -3.70950D-04 6.35335D-04 3.72579D-04 1.34360D-04 -6.75533D-04 -7.07364D-04 1.28487D-06 - 14 6.57455D-05 5.16357D-04 -2.40087D-04 2.85418D-04 -4.45239D-04 1.11379D-04 -1.59947D-04 4.23106D-04 -1.96458D-04 -9.42288D-07 - 15 2.05256D-14 1.55080D-13 9.45654D-05 -1.86018D-14 -3.19779D-14 -3.32579D-05 1.19659D-13 -8.05098D-14 1.86366D-05 -5.57798D-17 - 16 -1.05532D-04 -7.45207D-04 7.63240D-04 -3.70950D-04 6.35335D-04 -3.72579D-04 1.34360D-04 -6.75533D-04 7.07364D-04 1.28487D-06 - 17 6.57455D-05 5.16357D-04 2.40087D-04 2.85418D-04 -4.45239D-04 -1.11379D-04 -1.59947D-04 4.23106D-04 1.96458D-04 -9.42288D-07 - 18 2.05256D-14 1.55080D-13 9.45654D-05 -1.86018D-14 -3.19779D-14 -3.32579D-05 1.19659D-13 -8.05098D-14 1.86366D-05 -5.57798D-17 + 3 -9.24884D-12 -1.59637D-10 3.50123D-01 + 4 -2.27054D+01 -2.79026D+01 3.58790D-11 2.96928D+01 + 5 -4.33163D+01 -1.15694D+02 5.49688D-12 -4.26794D+00 3.99279D+01 + 6 9.98132D-12 9.45912D-11 -1.60976D-01 -1.46354D-11 -1.08082D-11 8.15846D-02 + 7 5.69107D+00 -1.78157D+01 -1.43601D-10 -9.52270D+01 5.97809D+01 5.93949D-11 3.73513D+02 + 8 4.29257D+01 -2.41303D+01 1.52168D-10 4.46350D+01 -4.29548D+01 -6.27412D-11 -2.20186D+02 1.94860D+02 + 9 -4.14735D-11 -2.70624D-10 2.73231D-01 2.67834D-11 4.97341D-11 -1.66077D-01 -1.03255D-10 1.03242D-10 4.30699D-01 + 10 1.60038D-04 -4.38648D-04 9.48634D-15 -3.95133D-04 4.37376D-04 -9.82511D-15 2.44880D-04 -4.16661D-04 3.26269D-14 1.14208D-06 + 11 4.59977D-05 4.93561D-04 -1.51943D-14 2.87216D-04 -4.30518D-04 1.17194D-14 -1.68166D-04 4.03855D-04 -3.19718D-14 -9.31670D-07 + 12 2.13249D-14 1.71705D-13 -1.32168D-04 -3.10806D-14 -1.82704D-14 7.29771D-05 1.06142D-13 -1.00101D-13 -1.71598D-04 -3.06194D-18 + 13 -1.05531D-04 -7.45207D-04 -7.63242D-04 -3.70950D-04 6.35335D-04 3.72580D-04 1.34359D-04 -6.75533D-04 -7.07364D-04 1.28487D-06 + 14 6.57460D-05 5.16357D-04 -2.40088D-04 2.85417D-04 -4.45239D-04 1.11379D-04 -1.59947D-04 4.23106D-04 -1.96457D-04 -9.42288D-07 + 15 6.73235D-15 -1.04510D-15 9.45663D-05 8.62319D-15 -1.01875D-14 -3.32579D-05 -3.68198D-14 4.13828D-14 1.86357D-05 -3.18634D-18 + 16 -1.05531D-04 -7.45207D-04 7.63242D-04 -3.70950D-04 6.35335D-04 -3.72580D-04 1.34359D-04 -6.75533D-04 7.07364D-04 1.28487D-06 + 17 6.57460D-05 5.16357D-04 2.40088D-04 2.85417D-04 -4.45239D-04 -1.11379D-04 -1.59947D-04 4.23106D-04 1.96457D-04 -9.42288D-07 + 18 6.73235D-15 -1.04510D-15 9.45663D-05 8.62319D-15 -1.01875D-14 -3.32579D-05 -3.68198D-14 4.13828D-14 1.86357D-05 -3.18634D-18 11 12 13 14 15 16 17 18 ----- ----- ----- ----- ----- 11 8.54137D-07 - 12 -1.32967D-16 7.71813D-08 + 12 1.19167D-18 7.71815D-08 13 -1.15647D-06 3.13656D-07 3.39492D-06 - 14 8.70854D-07 1.01149D-07 -6.68982D-07 1.06406D-06 - 15 5.48465D-17 -1.78928D-08 -1.78543D-07 -6.19506D-08 3.95670D-08 - 16 -1.15647D-06 -3.13656D-07 -7.98573D-08 -1.69938D-06 1.78543D-07 3.39492D-06 - 17 8.70854D-07 -1.01149D-07 -1.69938D-06 7.13621D-07 6.19506D-08 -6.68982D-07 1.06406D-06 - 18 5.48465D-17 -1.78928D-08 -1.78543D-07 -6.19506D-08 3.95670D-08 1.78543D-07 6.19506D-08 3.95670D-08 + 14 8.70854D-07 1.01149D-07 -6.68981D-07 1.06406D-06 + 15 1.63039D-19 -1.78928D-08 -1.78543D-07 -6.19514D-08 3.95677D-08 + 16 -1.15647D-06 -3.13656D-07 -7.98580D-08 -1.69938D-06 1.78543D-07 3.39492D-06 + 17 8.70854D-07 -1.01149D-07 -1.69938D-06 7.13620D-07 6.19514D-08 -6.68981D-07 1.06406D-06 + 18 1.63039D-19 -1.78928D-08 -1.78543D-07 -6.19514D-08 3.95677D-08 1.78543D-07 6.19514D-08 3.95677D-08 center of mass -------------- - x = -0.12076093 y = 0.06185038 z = 0.00000000 + x = -0.12076092 y = 0.06185039 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.937490491787 0.594921596504 0.000000000000 - 0.594921596504 2.501025276711 0.000000000000 - 0.000000000000 0.000000000000 6.438515768498 + 3.937490589162 0.594921672077 0.000000000000 + 0.594921672077 2.501025239633 0.000000000000 + 0.000000000000 0.000000000000 6.438515828795 Rotational Constants -------------------- - A= 26.326999 cm-1 ( 37.877832 K) - B= 14.499487 cm-1 ( 20.861062 K) - C= 9.350008 cm-1 ( 13.452276 K) + A= 26.327000 cm-1 ( 37.877833 K) + B= 14.499487 cm-1 ( 20.861061 K) + C= 9.350008 cm-1 ( 13.452275 K) Temperature = 298.15K @@ -11808,72 +11821,72 @@ Iterative solution of linear equations 1 2 3 4 5 6 - P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 + P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 - 1 -0.00000 -0.00000 0.00000 -0.00059 0.00120 -0.00059 - 2 0.00000 -0.00000 0.00000 -0.00143 -0.00030 -0.00143 - 3 -0.00357 -0.00020 0.00020 0.00523 -0.00000 -0.00523 - 4 -0.00000 -0.00000 -0.00000 -0.00041 0.00083 -0.00041 - 5 0.00000 -0.00000 0.00000 -0.00149 -0.00018 -0.00149 - 6 -0.00274 0.00021 -0.00021 0.00365 0.00000 -0.00365 - 7 0.00000 0.00000 -0.00000 -0.00031 0.00063 -0.00031 - 8 0.00000 0.00000 -0.00000 -0.00133 -0.00050 -0.00133 - 9 -0.00234 0.00041 -0.00041 0.00275 -0.00000 -0.00275 - 10 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 - 11 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 -0.00000 - 12 -0.00316 -0.00000 0.00000 -0.00000 0.00000 0.00000 - 13 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 - 14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00316 - 15 0.00000 -0.00000 -0.00316 0.00000 -0.00000 0.00000 - 16 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 - 17 0.00000 0.00000 -0.00000 -0.00316 0.00000 0.00000 - 18 0.00000 0.00316 0.00000 -0.00000 -0.00000 -0.00000 + 1 0.01713 -0.00000 -0.00000 -0.00000 -0.00696 -0.00059 + 2 0.01019 0.00000 0.00000 -0.00000 -0.00508 -0.00143 + 3 -0.00000 -0.00357 0.00020 -0.00020 -0.00399 0.00523 + 4 0.01222 -0.00000 -0.00000 -0.00000 -0.00451 -0.00041 + 5 0.01182 0.00000 0.00000 -0.00000 -0.00590 -0.00149 + 6 0.00000 -0.00274 -0.00021 0.00021 -0.00460 0.00365 + 7 0.00948 0.00000 -0.00000 0.00000 -0.00315 -0.00031 + 8 0.00743 0.00000 0.00000 0.00000 -0.00371 -0.00133 + 9 -0.00000 -0.00234 -0.00041 0.00041 -0.00289 0.00275 + 10 0.00315 0.00000 0.00000 -0.00000 0.00001 0.00000 + 11 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 + 12 0.00000 -0.00316 0.00000 -0.00000 0.00000 -0.00000 + 13 -0.00000 -0.00000 -0.00000 0.00000 0.00316 0.00000 + 14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + 15 -0.00000 0.00000 -0.00316 -0.00000 0.00000 0.00000 + 16 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 + 17 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00316 + 18 -0.00000 0.00000 0.00000 0.00316 0.00000 -0.00000 7 8 9 10 11 12 P.Frequency 0.00 0.00 0.00 0.64 1.06 31.44 - 1 -0.00696 0.01713 -0.00696 0.23396 0.00000 -0.46486 - 2 -0.00508 0.01019 -0.00508 0.14669 0.00000 0.24218 - 3 -0.00399 -0.00000 0.00399 0.00000 -0.29422 0.00000 - 4 -0.00451 0.01222 -0.00451 0.16304 0.00000 -0.12807 - 5 -0.00590 0.01182 -0.00589 0.17031 0.00000 0.12990 - 6 -0.00460 0.00000 0.00460 0.00000 -0.23468 0.00000 - 7 -0.00315 0.00948 -0.00314 0.12347 0.00000 0.05983 - 8 -0.00371 0.00743 -0.00370 0.10693 0.00000 0.43103 - 9 -0.00289 -0.00000 0.00290 0.00000 -0.17391 0.00000 - 10 0.00001 0.00315 0.00001 -0.00023 0.00000 0.00001 - 11 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 + 1 0.00120 -0.00059 -0.00696 0.23396 0.00000 -0.46486 + 2 -0.00030 -0.00143 -0.00508 0.14669 0.00000 0.24218 + 3 -0.00000 -0.00523 0.00399 0.00000 -0.29422 0.00000 + 4 0.00083 -0.00041 -0.00451 0.16304 0.00000 -0.12807 + 5 -0.00018 -0.00149 -0.00589 0.17031 0.00000 0.12990 + 6 0.00000 -0.00365 0.00460 0.00000 -0.23468 0.00000 + 7 0.00063 -0.00031 -0.00314 0.12347 0.00000 0.05983 + 8 -0.00050 -0.00133 -0.00370 0.10693 0.00000 0.43102 + 9 -0.00000 -0.00275 0.00290 0.00000 -0.17391 -0.00000 + 10 -0.00000 0.00000 0.00001 -0.00023 0.00000 0.00001 + 11 -0.00316 -0.00000 0.00000 0.00001 -0.00000 -0.00001 12 0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00000 - 13 0.00316 -0.00000 -0.00000 0.00010 -0.00006 0.00001 - 14 -0.00000 0.00000 -0.00000 -0.00002 0.00005 -0.00001 - 15 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 + 13 0.00000 -0.00000 -0.00000 0.00010 -0.00006 0.00001 + 14 0.00000 -0.00316 -0.00000 -0.00002 0.00005 -0.00001 + 15 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 16 0.00000 -0.00000 0.00316 0.00010 0.00006 0.00001 17 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00001 - 18 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 + 18 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 13 14 15 16 17 18 P.Frequency 55.26 95.18 140.48 1617.54 3766.70 3884.41 1 0.00000 -0.47819 -0.00000 -0.64455 0.17206 0.21746 - 2 0.00000 0.08832 0.00000 0.20967 0.65709 0.65451 - 3 -0.72181 -0.00000 -0.62013 -0.00000 0.00000 0.00000 + 2 0.00000 0.08832 -0.00000 0.20967 0.65709 0.65451 + 3 -0.72181 -0.00000 0.62013 -0.00000 -0.00000 0.00000 4 0.00000 0.11242 -0.00000 0.06351 -0.04678 0.02203 - 5 0.00000 -0.10778 0.00000 0.02291 -0.01567 -0.06357 - 6 0.02531 -0.00000 0.08202 0.00000 -0.00000 -0.00000 - 7 0.00000 0.44183 0.00000 -0.36435 0.57045 -0.56562 + 5 0.00000 -0.10778 -0.00000 0.02291 -0.01567 -0.06357 + 6 0.02531 -0.00000 -0.08202 0.00000 0.00000 -0.00000 + 7 0.00000 0.44183 -0.00000 -0.36435 0.57045 -0.56562 8 0.00000 0.41902 0.00000 -0.57248 -0.40844 0.35327 - 9 0.67901 -0.00000 -0.70774 -0.00000 -0.00000 0.00000 - 10 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 + 9 0.67901 -0.00000 0.70774 -0.00000 -0.00000 0.00000 + 10 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 11 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 - 12 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 - 13 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 - 14 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 - 15 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 - 16 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 - 17 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 - 18 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 + 12 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 + 13 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 + 14 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 + 15 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + 16 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 + 17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + 18 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 @@ -11881,24 +11894,24 @@ Iterative solution of linear equations Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || -0.000 0.000 -0.001 - 2 0.000 || -0.000 0.000 -0.000 + 1 -0.000 || 0.003 -0.009 -0.000 + 2 -0.000 || -0.000 0.000 -0.001 3 0.000 || 0.000 -0.000 0.000 - 4 0.000 || -0.000 0.000 0.001 - 5 0.000 || 0.000 -0.001 -0.000 - 6 0.000 || -0.000 0.000 -0.001 - 7 0.000 || -0.002 0.005 0.003 - 8 0.000 || 0.003 -0.009 -0.000 + 4 0.000 || -0.000 0.000 -0.000 + 5 0.000 || -0.002 0.005 0.003 + 6 0.000 || -0.000 0.000 0.001 + 7 0.000 || 0.000 -0.001 -0.000 + 8 0.000 || -0.000 0.000 -0.001 9 0.000 || -0.002 0.005 -0.003 10 0.642 || 0.047 -0.131 0.000 11 1.056 || 0.000 -0.000 0.001 - 12 31.436 || -0.225 0.624 0.000 - 13 55.264 || -0.000 -0.000 -0.141 + 12 31.436 || -0.225 0.624 -0.000 + 13 55.265 || -0.000 0.000 -0.141 14 95.183 || -0.394 1.092 -0.000 - 15 140.476 || -0.000 0.000 -2.252 - 16 1617.540 || -1.146 -0.413 -0.000 + 15 140.476 || -0.000 0.000 2.252 + 16 1617.540 || -1.146 -0.413 0.000 17 3766.699 || 0.215 0.059 -0.000 - 18 3884.406 || -0.367 1.031 -0.000 + 18 3884.405 || -0.367 1.031 0.000 ---------------------------------------------------------------------------- @@ -11909,31 +11922,31 @@ Iterative solution of linear equations Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.000000 0.000 0.000 0.000 - 2 0.000 || 0.000000 0.000 0.000 0.000 + 1 -0.000 || 0.000004 0.000 0.004 0.002 + 2 -0.000 || 0.000000 0.000 0.000 0.000 3 0.000 || 0.000000 0.000 0.000 0.000 4 0.000 || 0.000000 0.000 0.000 0.000 - 5 0.000 || 0.000000 0.000 0.000 0.000 + 5 0.000 || 0.000002 0.000 0.001 0.001 6 0.000 || 0.000000 0.000 0.000 0.000 - 7 0.000 || 0.000002 0.000 0.001 0.001 - 8 0.000 || 0.000004 0.000 0.004 0.002 + 7 0.000 || 0.000000 0.000 0.000 0.000 + 8 0.000 || 0.000000 0.000 0.000 0.000 9 0.000 || 0.000002 0.000 0.001 0.001 10 0.642 || 0.000842 0.019 0.821 0.363 11 1.056 || 0.000000 0.000 0.000 0.000 12 31.436 || 0.019079 0.440 18.599 8.228 - 13 55.264 || 0.000863 0.020 0.841 0.372 - 14 95.183 || 0.058377 1.347 56.909 25.176 + 13 55.265 || 0.000863 0.020 0.841 0.372 + 14 95.183 || 0.058378 1.347 56.909 25.176 15 140.476 || 0.219803 5.071 214.275 94.791 16 1617.540 || 0.064335 1.484 62.717 27.745 17 3766.699 || 0.002158 0.050 2.104 0.931 - 18 3884.406 || 0.051920 1.198 50.614 22.391 + 18 3884.405 || 0.051920 1.198 50.614 22.391 ---------------------------------------------------------------------------- vib:animation F - Task times cpu: 4.8s wall: 5.6s + Task times cpu: 3.2s wall: 3.2s NWChem Input Module @@ -11945,17 +11958,6 @@ Iterative solution of linear equations No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 3788 3788 1.95e+05 2.85e+04 9.85e+04 679 0 5918 -number of processes/call 1.13e+00 1.81e+00 1.25e+00 0.00e+00 0.00e+00 -bytes total: 2.04e+08 3.34e+07 1.26e+08 4.80e+02 0.00e+00 4.73e+04 -bytes remote: 1.08e+07 4.50e+06 4.11e+07 -9.60e+02 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1028016 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -11964,11 +11966,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 26 55 + maximum number of blocks 26 62 current total bytes 0 0 - maximum total bytes 4116128 80203912 - maximum total K-bytes 4117 80204 - maximum total M-bytes 5 81 + maximum total bytes 3821240 80203928 + maximum total K-bytes 3822 80204 + maximum total M-bytes 4 81 CITATION @@ -11976,33 +11978,53 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, - M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, - R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 14.7s wall: 16.9s + Total times cpu: 9.8s wall: 9.8s diff --git a/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out b/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out index b32632815d..aa07844a47 100644 --- a/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out +++ b/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out @@ -1,6 +1,6 @@ - argument 1 = /Users/edo/nwchem/nwchem-gw-merge/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw NWChem w/ OpenMP: maximum threads = 1 - + ============================== echo of input deck ============================== @@ -53,26 +53,26 @@ task dft - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -88,21 +88,21 @@ task dft Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem-gw-merge/bin/MACX64/nwchem - date = Thu Feb 10 14:51:25 2022 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 16:17:18 2026 - compiled = Thu_Feb_10_12:00:26_2022 - source = /Users/edo/nwchem/nwchem-gw-merge - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3559-g2f74579b34 - ga revision = 5.8.1 + compiled = Mon_Jan_26_16:08:21_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 use scalapack = T - input = /Users/edo/nwchem/nwchem-gw-merge/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw prefix = he2p_wb97. data base = ./he2p_wb97.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -110,47 +110,47 @@ task dft Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "he" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "he" -> "" ------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 he 2.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + he 4.002600 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -159,14 +159,14 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 he he 0.00000000 0.00000000 0.00000000 - + Scaling coordinates for geometry "he2" by 1.889725989 (inverse scale = 0.529177249) @@ -181,25 +181,25 @@ task dft 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "he2" -> " " ---------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 he 2.0000 0.00000000 0.00000000 0.60000000 2 he 2.0000 0.00000000 0.00000000 -0.60000000 - + Atomic Mass ----------- - + he 4.002600 - + Effective nuclear repulsion energy (a.u.) 1.7639241633 @@ -208,38 +208,38 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.20000 - - + + XYZ format geometry ------------------- 2 he2 he 0.00000000 0.00000000 0.60000000 he 0.00000000 0.00000000 -0.60000000 - + Summary of "ao basis" -> "" (spherical) @@ -249,13 +249,13 @@ task dft * aug-cc-pvtz on all atoms - - + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.0000000000000000 + + + no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -279,36 +279,36 @@ task dft Energy Minimization ------------------- - + Names of Z-matrix variables 1 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "he2" ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 he 2.0000 0.00000000 0.00000000 0.60000000 2 he 2.0000 0.00000000 0.00000000 -0.60000000 - + Atomic Mass ----------- - + he 4.002600 - + Effective nuclear repulsion energy (a.u.) 1.7639241633 @@ -317,24 +317,24 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- he (Helium) @@ -345,23 +345,23 @@ task dft 1 S 3.51600000E+01 0.019533 1 S 7.98900000E+00 0.090998 1 S 2.21200000E+00 0.272050 - + 2 S 6.66900000E-01 1.000000 - + 3 S 2.08900000E-01 1.000000 - + 4 S 5.13800000E-02 1.000000 - + 5 P 3.04400000E+00 1.000000 - + 6 P 7.58000000E-01 1.000000 - + 7 P 1.99300000E-01 1.000000 - + 8 D 1.96500000E+00 1.000000 - + 9 D 4.59200000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -382,7 +382,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -393,14 +393,14 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals itol2e modified to match energy convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -419,21 +419,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -441,11 +441,11 @@ task dft Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 + he 0.35 70 10.0 590 Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -460,7 +460,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -469,14 +469,14 @@ task dft XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-10 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -5.72236685 Renormalizing density from 4.00 to 3 - + Non-variational initial energy ------------------------------ @@ -485,94 +485,95 @@ task dft 2-e energy = 2.079471 HOMO = -1.180156 LUMO = -0.133902 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 1.1 - Time prior to 1st pass: 1.1 + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 + Local filesystem for scratch_dir Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 58 - Stack Space remaining (MW): 26.21 26213908 + Heap Space remaining (MW): 26.15 26152264 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0027204769 -6.77D+00 2.17D-03 5.00D-02 1.9 + d= 0,ls=0.0,diis 1 -5.0027223295 -6.77D+00 2.17D-03 5.00D-02 1.2 3.64D-04 2.88D-03 - d= 0,ls=0.0,diis 2 -5.0112197491 -8.50D-03 2.86D-04 3.20D-04 2.6 + d= 0,ls=0.0,diis 2 -5.0112212559 -8.50D-03 2.86D-04 3.20D-04 1.7 1.38D-04 5.19D-04 - d= 0,ls=0.0,diis 3 -5.0114124039 -1.93D-04 6.88D-05 1.43D-05 3.3 + d= 0,ls=0.0,diis 3 -5.0114138474 -1.93D-04 6.89D-05 1.43D-05 2.2 4.45D-05 2.01D-05 - d= 0,ls=0.0,diis 4 -5.0114222293 -9.83D-06 2.28D-06 2.05D-08 4.4 + d= 0,ls=0.0,diis 4 -5.0114236688 -9.82D-06 2.27D-06 2.05D-08 2.7 4.27D-06 7.39D-08 - d= 0,ls=0.0,diis 5 -5.0114222642 -3.49D-08 2.33D-07 8.90D-11 5.1 + d= 0,ls=0.0,diis 5 -5.0114237038 -3.49D-08 2.33D-07 8.94D-11 3.2 1.52D-07 2.24D-10 - d= 0,ls=0.0,diis 6 -5.0114222643 -1.27D-10 1.83D-08 2.14D-12 5.9 - 1.20D-08 1.78D-12 + d= 0,ls=0.0,diis 6 -5.0114237039 -1.27D-10 1.83D-08 2.13D-12 3.7 + 1.20D-08 1.77D-12 - Total DFT energy = -5.011422264299 - One electron energy = -8.676722843503 - Coulomb energy = 3.542841051883 - Exchange-Corr. energy = -1.641464636011 + Total DFT energy = -5.011423703891 + One electron energy = -8.676723818140 + Coulomb energy = 3.542839958419 + Exchange-Corr. energy = -1.641464007501 Nuclear repulsion energy = 1.763924163332 - Numeric. integr. density = 3.000000028203 - - Total iterative time = 4.8s + Numeric. integr. density = 3.000000035713 + Total iterative time = 3.0s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -585,41 +586,41 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 1.000 1.000 0.999 1.000 1.000 0.998 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 0.973 0.973 0.999 0.998 0.998 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 21 - overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 1.000 1.000 0.999 + beta 11 12 14 13 15 16 17 18 19 21 + overlap 0.999 0.999 1.000 1.000 0.998 0.998 0.999 1.000 1.000 0.987 alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 20 23 24 25 26 27 28 29 30 - overlap 0.999 1.000 0.999 0.999 1.000 0.999 0.999 1.000 1.000 1.000 + beta 22 20 23 24 25 27 26 28 29 30 + overlap 0.987 1.000 0.985 0.985 1.000 0.996 0.996 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 35 34 36 37 39 38 40 - overlap 1.000 0.781 0.781 1.000 1.000 1.000 1.000 0.999 0.999 1.000 + beta 31 32 33 35 34 37 36 38 39 41 + overlap 1.000 0.992 0.992 1.000 1.000 1.000 1.000 0.964 0.964 0.848 alpha 41 42 43 44 45 46 - beta 41 42 43 44 45 46 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 + beta 40 42 44 43 45 46 + overlap 0.848 1.000 0.992 0.992 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7526 (Exact = 0.7500) - + center of mass -------------- @@ -630,9 +631,7 @@ task dft 10.291350250706 0.000000000000 0.000000000000 0.000000000000 10.291350250706 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -651,21 +650,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -673,11 +672,11 @@ task dft Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 + he 0.35 70 10.0 590 Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -692,7 +691,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -703,12 +702,12 @@ task dft int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 1.00 wavefunction = open shell @@ -722,21 +721,21 @@ task dft atom coordinates gradient x y z x y z - 1 he 0.000000 0.000000 1.133836 0.000000 0.000000 0.014180 - 2 he 0.000000 0.000000 -1.133836 0.000000 0.000000 -0.014180 - + 1 he 0.000000 0.000000 1.133836 0.000000 0.000000 0.014132 + 2 he 0.000000 0.000000 -1.133836 0.000000 0.000000 -0.014132 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 1.89 | + | CPU | 0.00 | 0.30 | ---------------------------------------- - | WALL | 0.01 | 1.89 | + | WALL | 0.00 | 0.30 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -5.01142226 0.0D+00 0.01418 0.01418 0.00000 0.00000 8.4 +@ 0 -5.01142370 0.0D+00 0.01413 0.01413 0.00000 0.00000 4.2 @@ -745,19 +744,19 @@ task dft -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.20000 0.01418 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.20000 0.01413 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -769,7 +768,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -780,12 +779,10 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -804,21 +801,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -830,7 +827,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -845,7 +842,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -859,77 +856,78 @@ task dft - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 9.1 - Time prior to 1st pass: 9.1 + + Time after variat. SCF: 4.4 + Time prior to 1st pass: 4.4 + Local filesystem for scratch_dir Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 58 - Stack Space remaining (MW): 26.21 26213908 + Heap Space remaining (MW): 26.15 26152264 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0120384876 -6.83D+00 1.60D-04 2.73D-04 9.9 - 9.59D-05 1.88D-04 - d= 0,ls=0.0,diis 2 -5.0121221987 -8.37D-05 3.40D-05 5.80D-06 10.7 - 2.30D-05 3.14D-06 - d= 0,ls=0.0,diis 3 -5.0121248238 -2.63D-06 4.63D-06 8.87D-08 11.5 - 4.47D-06 1.08D-07 - d= 0,ls=0.0,diis 4 -5.0121248960 -7.22D-08 5.45D-07 9.71D-10 12.2 - 4.49D-07 1.03D-09 - d= 0,ls=0.0,diis 5 -5.0121248968 -8.04D-10 5.74D-08 6.59D-12 13.1 + d= 0,ls=0.0,diis 1 -5.0120376780 -6.83D+00 1.59D-04 2.71D-04 4.9 + 9.56D-05 1.86D-04 + d= 0,ls=0.0,diis 2 -5.0121208199 -8.31D-05 3.39D-05 5.76D-06 5.4 + 2.29D-05 3.11D-06 + d= 0,ls=0.0,diis 3 -5.0121234260 -2.61D-06 4.62D-06 8.82D-08 5.9 + 4.46D-06 1.07D-07 + d= 0,ls=0.0,diis 4 -5.0121234977 -7.17D-08 5.43D-07 9.64D-10 6.4 + 4.48D-07 1.02D-09 + d= 0,ls=0.0,diis 5 -5.0121234985 -7.98D-10 5.72D-08 6.55D-12 6.9 1.80D-08 3.01D-12 - Total DFT energy = -5.012124896773 - One electron energy = -8.761392593412 - Coulomb energy = 3.578737708855 - Exchange-Corr. energy = -1.647810788491 - Nuclear repulsion energy = 1.818340776274 + Total DFT energy = -5.012123498484 + One electron energy = -8.761103923091 + Coulomb energy = 3.578615092386 + Exchange-Corr. energy = -1.647788823127 + Nuclear repulsion energy = 1.818154155348 - Numeric. integr. density = 3.000000009773 - - Total iterative time = 4.0s + Numeric. integr. density = 3.000000009737 + Total iterative time = 2.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -942,41 +940,41 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.922 0.922 0.999 0.999 0.999 0.998 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 0.977 0.977 0.999 0.940 0.940 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 21 - overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 + beta 11 12 14 13 15 16 17 18 19 20 + overlap 0.999 0.999 1.000 1.000 0.787 0.787 0.999 1.000 1.000 0.753 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 24 23 25 26 27 28 29 30 - overlap 0.999 1.000 0.999 0.999 1.000 0.999 0.999 1.000 1.000 1.000 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.753 1.000 0.892 0.892 1.000 0.750 0.750 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 35 34 36 37 39 38 41 - overlap 1.000 0.964 0.964 1.000 1.000 1.000 1.000 0.973 0.973 0.981 + beta 31 33 32 35 34 36 37 38 39 41 + overlap 1.000 0.960 0.960 1.000 1.000 1.000 1.000 0.972 0.972 0.991 alpha 41 42 43 44 45 46 beta 40 42 44 43 45 46 - overlap 0.981 1.000 0.979 0.979 1.000 1.000 + overlap 0.991 1.000 0.735 0.735 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7525 (Exact = 0.7500) - + center of mass -------------- @@ -984,62 +982,62 @@ task dft moments of inertia (a.u.) ------------------ - 9.684598536134 0.000000000000 0.000000000000 - 0.000000000000 9.684598536134 0.000000000000 + 9.686586752043 0.000000000000 0.000000000000 + 0.000000000000 9.686586752043 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Line search: - step= 1.00 grad=-9.6D-04 hess= 2.6D-04 energy= -5.012125 mode=downhill - new step= 1.85 predicted energy= -5.012314 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-9.6D-04 hess= 2.6D-04 energy= -5.012123 mode=downhill + new step= 1.87 predicted energy= -5.012316 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 1 -------- - - + + Geometry "geometry" -> "he2" ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.56672660 - 2 he 2.0000 0.00000000 0.00000000 -0.56672660 - + 1 he 2.0000 0.00000000 0.00000000 0.56660034 + 2 he 2.0000 0.00000000 0.00000000 -0.56660034 + Atomic Mass ----------- - + he 4.002600 + - - Effective nuclear repulsion energy (a.u.) 1.8674868892 + Effective nuclear repulsion energy (a.u.) 1.8679030401 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1051,7 +1049,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -1062,12 +1060,10 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -1086,21 +1082,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1112,7 +1108,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1127,7 +1123,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1141,77 +1137,78 @@ task dft - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 14.0 - Time prior to 1st pass: 14.0 + + Time after variat. SCF: 7.2 + Time prior to 1st pass: 7.2 + Local filesystem for scratch_dir Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26213908 + Heap Space remaining (MW): 26.15 26152264 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0121651554 -6.88D+00 1.56D-04 2.48D-04 15.1 - 8.73D-05 1.65D-04 - d= 0,ls=0.0,diis 2 -5.0122380653 -7.29D-05 3.32D-05 5.20D-06 15.9 - 2.12D-05 2.74D-06 - d= 0,ls=0.0,diis 3 -5.0122403883 -2.32D-06 4.52D-06 7.88D-08 16.7 - 4.16D-06 9.52D-08 - d= 0,ls=0.0,diis 4 -5.0122404521 -6.38D-08 5.27D-07 8.22D-10 17.7 - 4.12D-07 8.95D-10 - d= 0,ls=0.0,diis 5 -5.0122404528 -6.90D-10 5.96D-08 6.03D-12 18.5 - 1.99D-08 2.46D-12 + d= 0,ls=0.0,diis 1 -5.0121621008 -6.88D+00 1.58D-04 2.54D-04 7.7 + 8.83D-05 1.69D-04 + d= 0,ls=0.0,diis 2 -5.0122368191 -7.47D-05 3.36D-05 5.33D-06 8.2 + 2.14D-05 2.81D-06 + d= 0,ls=0.0,diis 3 -5.0122391998 -2.38D-06 4.57D-06 8.07D-08 8.7 + 4.22D-06 9.76D-08 + d= 0,ls=0.0,diis 4 -5.0122392653 -6.54D-08 5.34D-07 8.42D-10 9.2 + 4.18D-07 9.18D-10 + d= 0,ls=0.0,diis 5 -5.0122392660 -7.07D-10 6.04D-08 6.18D-12 9.7 + 2.01D-08 2.52D-12 - Total DFT energy = -5.012240452787 - One electron energy = -8.836986110434 - Coulomb energy = 3.610892460918 - Exchange-Corr. energy = -1.653633692520 - Nuclear repulsion energy = 1.867486889248 + Total DFT energy = -5.012239265959 + One electron energy = -8.837622510619 + Coulomb energy = 3.611163516882 + Exchange-Corr. energy = -1.653683312286 + Nuclear repulsion energy = 1.867903040064 - Numeric. integr. density = 3.000000024899 - - Total iterative time = 4.5s + Numeric. integr. density = 3.000000024933 + Total iterative time = 2.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -1224,7 +1221,7 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- @@ -1232,33 +1229,33 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 6 5 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 1.000 1.000 0.999 1.000 1.000 0.998 + overlap 0.999 0.998 0.999 0.998 0.961 0.961 0.999 0.892 0.892 0.998 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 14 13 16 15 17 21 20 18 - overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 0.999 0.999 1.000 + overlap 0.999 0.999 1.000 1.000 0.855 0.855 0.999 0.876 0.876 1.000 alpha 21 22 23 24 25 26 27 28 29 30 beta 19 22 23 24 25 27 26 28 29 30 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 + overlap 1.000 1.000 0.844 0.844 1.000 0.884 0.884 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 32 34 35 37 36 38 39 40 - overlap 1.000 0.807 0.807 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 31 32 33 34 35 37 36 38 39 41 + overlap 1.000 0.990 0.990 1.000 1.000 1.000 1.000 0.826 0.826 0.965 alpha 41 42 43 44 45 46 - beta 41 42 43 44 45 46 - overlap 1.000 0.999 0.999 1.000 1.000 1.000 + beta 40 43 42 44 45 46 + overlap 0.965 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7523 (Exact = 0.7500) - + center of mass -------------- @@ -1266,12 +1263,10 @@ task dft moments of inertia (a.u.) ------------------ - 9.181572227744 0.000000000000 0.000000000000 - 0.000000000000 9.181572227744 0.000000000000 + 9.177481551667 0.000000000000 0.000000000000 + 0.000000000000 9.177481551667 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -1290,21 +1285,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1316,7 +1311,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1331,7 +1326,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1342,12 +1337,12 @@ task dft int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 1.00 wavefunction = open shell @@ -1361,21 +1356,21 @@ task dft atom coordinates gradient x y z x y z - 1 he 0.000000 0.000000 1.070958 0.000000 0.000000 -0.002448 - 2 he 0.000000 0.000000 -1.070958 0.000000 0.000000 0.002448 - + 1 he 0.000000 0.000000 1.070719 0.000000 0.000000 -0.002526 + 2 he 0.000000 0.000000 -1.070719 0.000000 -0.000000 0.002526 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 2.01 | + | CPU | 0.00 | 0.31 | ---------------------------------------- - | WALL | 0.01 | 2.01 | + | WALL | 0.00 | 0.31 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -5.01224045 -8.2D-04 0.00245 0.00245 0.03630 0.06288 21.2 +@ 1 -5.01223927 -8.2D-04 0.00253 0.00253 0.03644 0.06312 10.3 @@ -1384,19 +1379,19 @@ task dft -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.13345 -0.00245 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.13320 -0.00253 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1408,7 +1403,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -1419,12 +1414,10 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -1443,21 +1436,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1469,7 +1462,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1484,7 +1477,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1498,77 +1491,78 @@ task dft - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 22.0 - Time prior to 1st pass: 22.0 + + Time after variat. SCF: 10.5 + Time prior to 1st pass: 10.5 + Local filesystem for scratch_dir Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26213908 + Heap Space remaining (MW): 26.15 26152264 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122502733 -6.86D+00 5.17D-05 2.74D-05 23.5 - 2.87D-05 1.79D-05 - d= 0,ls=0.0,diis 2 -5.0122581909 -7.92D-06 1.10D-05 5.63D-07 24.9 - 7.02D-06 3.01D-07 - d= 0,ls=0.0,diis 3 -5.0122584437 -2.53D-07 1.49D-06 8.58D-09 25.7 - 1.38D-06 1.03D-08 - d= 0,ls=0.0,diis 4 -5.0122584506 -6.92D-09 1.70D-07 8.63D-11 26.5 - 1.33D-07 9.39D-11 - d= 0,ls=0.0,diis 5 -5.0122584507 -7.25D-11 1.93D-08 6.46D-13 27.5 - 6.47D-09 2.64D-13 + d= 0,ls=0.0,diis 1 -5.0122496372 -6.86D+00 5.35D-05 2.93D-05 11.0 + 2.97D-05 1.91D-05 + d= 0,ls=0.0,diis 2 -5.0122581012 -8.46D-06 1.14D-05 6.02D-07 11.5 + 7.26D-06 3.22D-07 + d= 0,ls=0.0,diis 3 -5.0122583715 -2.70D-07 1.54D-06 9.17D-09 12.0 + 1.43D-06 1.10D-08 + d= 0,ls=0.0,diis 4 -5.0122583789 -7.40D-09 1.76D-07 9.23D-11 12.5 + 1.38D-07 1.00D-10 + d= 0,ls=0.0,diis 5 -5.0122583789 -7.75D-11 1.99D-08 6.90D-13 13.0 + 6.69D-09 2.82D-13 - Total DFT energy = -5.012258450673 - One electron energy = -8.812461177418 - Coulomb energy = 3.600450841246 - Exchange-Corr. energy = -1.651728989053 - Nuclear repulsion energy = 1.851480874552 + Total DFT energy = -5.012258378936 + One electron energy = -8.812268791127 + Coulomb energy = 3.600368965053 + Exchange-Corr. energy = -1.651714105829 + Nuclear repulsion energy = 1.851355552967 - Numeric. integr. density = 3.000000021664 - - Total iterative time = 5.5s + Numeric. integr. density = 3.000000021623 + Total iterative time = 2.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -1581,41 +1575,41 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 0.991 0.991 0.999 0.806 0.806 0.998 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.971 0.971 0.999 0.869 0.869 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 18 19 21 - overlap 0.999 0.999 1.000 1.000 0.763 0.763 0.999 1.000 1.000 0.781 + beta 11 12 14 13 15 16 17 18 19 20 + overlap 0.999 0.999 1.000 1.000 0.921 0.921 0.999 1.000 1.000 0.819 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 24 23 25 27 26 28 29 30 - overlap 0.781 1.000 0.727 0.727 1.000 0.807 0.807 1.000 1.000 1.000 + beta 21 22 23 24 25 27 26 28 29 30 + overlap 0.819 1.000 0.989 0.989 1.000 0.714 0.714 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 39 38 41 - overlap 1.000 0.930 0.930 1.000 1.000 1.000 1.000 0.864 0.864 0.995 + beta 31 32 33 34 35 37 36 39 38 40 + overlap 1.000 0.728 0.728 1.000 1.000 1.000 1.000 0.999 0.999 0.997 alpha 41 42 43 44 45 46 - beta 40 42 43 44 45 46 - overlap 0.995 0.997 0.997 1.000 1.000 1.000 + beta 41 43 42 44 45 46 + overlap 0.997 0.994 0.994 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7524 (Exact = 0.7500) - + center of mass -------------- @@ -1623,62 +1617,62 @@ task dft moments of inertia (a.u.) ------------------ - 9.341007430986 0.000000000000 0.000000000000 - 0.000000000000 9.341007430986 0.000000000000 + 9.342272092952 0.000000000000 0.000000000000 + 0.000000000000 9.342272092952 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Line search: - step= 1.00 grad=-4.5D-05 hess= 2.7D-05 energy= -5.012258 mode=downhill + step= 1.00 grad=-4.8D-05 hess= 2.9D-05 energy= -5.012258 mode=downhill new step= 0.83 predicted energy= -5.012259 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 2 -------- - - + + Geometry "geometry" -> "he2" ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57078898 - 2 he 2.0000 0.00000000 0.00000000 -0.57078898 - + 1 he 2.0000 0.00000000 0.00000000 0.57078808 + 2 he 2.0000 0.00000000 0.00000000 -0.57078808 + Atomic Mass ----------- - + he 4.002600 + - - Effective nuclear repulsion energy (a.u.) 1.8541957590 + Effective nuclear repulsion energy (a.u.) 1.8541986724 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1690,7 +1684,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -1701,12 +1695,10 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -1725,21 +1717,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1751,7 +1743,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1766,7 +1758,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1780,75 +1772,76 @@ task dft - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 28.3 - Time prior to 1st pass: 28.3 + + Time after variat. SCF: 13.3 + Time prior to 1st pass: 13.3 + Local filesystem for scratch_dir Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 58 - Stack Space remaining (MW): 26.21 26213908 + Heap Space remaining (MW): 26.15 26152264 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122589608 -6.87D+00 8.71D-06 7.75D-07 29.1 - 4.85D-06 5.10D-07 - d= 0,ls=0.0,diis 2 -5.0122591865 -2.26D-07 1.86D-06 1.61D-08 29.8 - 1.18D-06 8.56D-09 - d= 0,ls=0.0,diis 3 -5.0122591937 -7.20D-09 2.51D-07 2.44D-10 30.4 - 2.33D-07 2.94D-10 - d= 0,ls=0.0,diis 4 -5.0122591939 -1.97D-10 2.89D-08 2.49D-12 31.0 - 2.26D-08 2.70D-12 + d= 0,ls=0.0,diis 1 -5.0122589382 -6.87D+00 9.12D-06 8.50D-07 13.8 + 5.08D-06 5.59D-07 + d= 0,ls=0.0,diis 2 -5.0122591857 -2.48D-07 1.94D-06 1.76D-08 14.3 + 1.24D-06 9.39D-09 + d= 0,ls=0.0,diis 3 -5.0122591936 -7.90D-09 2.63D-07 2.68D-10 14.8 + 2.44D-07 3.22D-10 + d= 0,ls=0.0,diis 4 -5.0122591938 -2.16D-10 3.02D-08 2.73D-12 15.3 + 2.37D-08 2.97D-12 - Total DFT energy = -5.012259193880 - One electron energy = -8.816627516820 - Coulomb energy = 3.602224248925 - Exchange-Corr. energy = -1.652051684982 - Nuclear repulsion energy = 1.854195758997 + Total DFT energy = -5.012259193845 + One electron energy = -8.816631985999 + Coulomb energy = 3.602226157945 + Exchange-Corr. energy = -1.652052038185 + Nuclear repulsion energy = 1.854198672393 - Numeric. integr. density = 3.000000022512 - - Total iterative time = 2.6s + Numeric. integr. density = 3.000000022513 + Total iterative time = 2.0s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -1861,41 +1854,41 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 0.821 0.821 0.999 0.713 0.713 0.998 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.774 0.774 0.999 0.857 0.857 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 21 - overlap 0.999 0.999 1.000 1.000 0.857 0.857 0.999 1.000 1.000 0.799 + beta 11 12 14 13 16 15 17 18 19 20 + overlap 0.999 0.999 1.000 1.000 0.724 0.724 0.999 1.000 1.000 0.760 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 27 26 28 29 30 - overlap 0.799 1.000 0.724 0.724 1.000 0.719 0.719 1.000 1.000 1.000 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.760 1.000 0.754 0.754 1.000 0.787 0.787 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 38 39 41 - overlap 1.000 0.718 0.718 1.000 1.000 1.000 1.000 0.915 0.915 0.997 + beta 31 32 33 34 35 37 36 39 38 41 + overlap 1.000 0.763 0.763 1.000 1.000 1.000 1.000 0.999 0.999 0.723 alpha 41 42 43 44 45 46 - beta 40 42 43 44 45 46 - overlap 0.997 0.925 0.925 1.000 1.000 1.000 + beta 40 43 42 44 45 46 + overlap 0.723 0.843 0.843 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7524 (Exact = 0.7500) - + center of mass -------------- @@ -1903,12 +1896,10 @@ task dft moments of inertia (a.u.) ------------------ - 9.313673542451 0.000000000000 0.000000000000 - 0.000000000000 9.313673542451 0.000000000000 + 9.313644274392 0.000000000000 0.000000000000 + 0.000000000000 9.313644274392 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -1927,21 +1918,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -1953,7 +1944,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1968,7 +1959,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1979,12 +1970,12 @@ task dft int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 1.00 wavefunction = open shell @@ -1998,21 +1989,21 @@ task dft atom coordinates gradient x y z x y z - 1 he 0.000000 0.000000 1.078635 0.000000 0.000000 -0.000010 - 2 he 0.000000 0.000000 -1.078635 0.000000 -0.000000 0.000010 - + 1 he 0.000000 0.000000 1.078633 0.000000 0.000000 -0.000011 + 2 he 0.000000 0.000000 -1.078633 0.000000 0.000000 0.000011 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 1.13 | + | CPU | 0.00 | 0.32 | ---------------------------------------- - | WALL | 0.00 | 1.13 | + | WALL | 0.00 | 0.32 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -5.01225919 -1.9D-05 0.00001 0.00001 0.00443 0.00768 32.5 +@ 2 -5.01225919 -2.0D-05 0.00001 0.00001 0.00457 0.00791 15.8 ok ok @@ -2021,19 +2012,19 @@ task dft -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.14158 -0.00001 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2045,7 +2036,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -2056,12 +2047,10 @@ task dft b2u 2 eg 10 eu 10 - + int_init: cando_txs set to always be F Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -2080,21 +2069,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -2106,7 +2095,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2121,7 +2110,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2135,71 +2124,72 @@ task dft - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - - Time after variat. SCF: 32.9 - Time prior to 1st pass: 32.9 + + Time after variat. SCF: 16.0 + Time prior to 1st pass: 16.0 + Local filesystem for scratch_dir Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 58 - Stack Space remaining (MW): 26.21 26213908 + Heap Space remaining (MW): 26.15 26152264 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122591941 -6.87D+00 1.79D-07 3.19D-10 33.5 - 9.76D-08 2.07D-10 - d= 0,ls=0.0,diis 2 -5.0122591942 -9.27D-11 3.80D-08 6.61D-12 34.0 - 2.37D-08 3.43D-12 + d= 0,ls=0.0,diis 1 -5.0122591941 -6.87D+00 1.88D-07 3.53D-10 16.5 + 1.03D-07 2.29D-10 + d= 0,ls=0.0,diis 2 -5.0122591942 -1.02D-10 3.99D-08 7.30D-12 17.0 + 2.50D-08 3.79D-12 - Total DFT energy = -5.012259194219 - One electron energy = -8.816543414605 - Coulomb energy = 3.602188295536 - Exchange-Corr. energy = -1.652044918389 - Nuclear repulsion energy = 1.854140843239 + Total DFT energy = -5.012259194218 + One electron energy = -8.816543578646 + Coulomb energy = 3.602188364676 + Exchange-Corr. energy = -1.652044925787 + Nuclear repulsion energy = 1.854140945539 Numeric. integr. density = 3.000000022496 - Total iterative time = 1.1s - + Total iterative time = 1.0s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 1.0 1.0 @@ -2212,41 +2202,41 @@ task dft b2u 0.0 0.0 eg 0.0 0.0 eu 0.0 0.0 - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 1.000 1.000 0.999 1.000 1.000 0.998 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.990 0.990 0.999 0.855 0.855 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 1.000 1.000 0.999 + beta 11 12 14 13 15 16 17 18 19 21 + overlap 0.999 0.999 1.000 1.000 0.998 0.998 0.999 1.000 1.000 0.971 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 27 26 28 29 30 - overlap 0.999 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + beta 20 22 23 24 25 27 26 28 29 30 + overlap 0.971 1.000 0.950 0.950 1.000 0.978 0.978 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 39 38 40 - overlap 1.000 0.718 0.718 1.000 1.000 1.000 1.000 0.999 0.999 1.000 + beta 31 33 32 34 35 37 36 39 38 41 + overlap 1.000 0.994 0.994 1.000 1.000 1.000 1.000 0.985 0.985 1.000 alpha 41 42 43 44 45 46 - beta 41 43 42 44 45 46 + beta 40 42 43 44 45 46 overlap 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7524 (Exact = 0.7500) - + center of mass -------------- @@ -2254,62 +2244,62 @@ task dft moments of inertia (a.u.) ------------------ - 9.314225253530 0.000000000000 0.000000000000 - 0.000000000000 9.314225253530 0.000000000000 + 9.314224225724 0.000000000000 0.000000000000 + 0.000000000000 9.314224225724 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Line search: - step= 1.00 grad=-6.5D-10 hess= 3.1D-10 energy= -5.012259 mode=accept + step= 1.00 grad=-7.2D-10 hess= 3.4D-10 energy= -5.012259 mode=accept new step= 1.00 predicted energy= -5.012259 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 3 -------- - - + + Geometry "geometry" -> "he2" ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57080588 - 2 he 2.0000 0.00000000 0.00000000 -0.57080588 - + 1 he 2.0000 0.00000000 0.00000000 0.57080585 + 2 he 2.0000 0.00000000 0.00000000 -0.57080585 + Atomic Mass ----------- - + he 4.002600 + - - Effective nuclear repulsion energy (a.u.) 1.8541408432 + Effective nuclear repulsion energy (a.u.) 1.8541409455 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2321,7 +2311,7 @@ task dft Symmetry analysis of basis -------------------------- - + a1g 9 a1u 0 a2g 0 @@ -2332,15 +2322,13 @@ task dft b2u 2 eg 10 eu 10 - + The DFT is already converged - Total DFT energy = -5.012259194219 - - itol2e modified to match energy - convergence criterion. + Total DFT energy = -5.012259194218 + General Information ------------------- SCF calculation type: DFT @@ -2359,21 +2347,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -2385,7 +2373,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2400,7 +2388,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2411,12 +2399,12 @@ task dft int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 1.00 wavefunction = open shell @@ -2432,19 +2420,19 @@ task dft x y z x y z 1 he 0.000000 0.000000 1.078667 0.000000 0.000000 -0.000000 2 he 0.000000 0.000000 -1.078667 0.000000 0.000000 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 1.11 | + | CPU | 0.00 | 0.31 | ---------------------------------------- - | WALL | 0.00 | 1.11 | + | WALL | 0.00 | 0.31 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -5.01225919 -3.4D-10 0.00000 0.00000 0.00002 0.00003 35.6 +@ 3 -5.01225919 -3.7D-10 0.00000 0.00000 0.00002 0.00003 17.5 ok ok ok ok @@ -2453,11 +2441,11 @@ task dft -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.14161 -0.00000 - + ---------------------- Optimization converged @@ -2466,7 +2454,7 @@ task dft Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -5.01225919 -3.4D-10 0.00000 0.00000 0.00002 0.00003 35.6 +@ 3 -5.01225919 -3.7D-10 0.00000 0.00000 0.00002 0.00003 17.5 ok ok ok ok @@ -2475,77 +2463,77 @@ task dft -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.14161 -0.00000 - - - + + + Geometry "geometry" -> "he2" ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57080588 - 2 he 2.0000 0.00000000 0.00000000 -0.57080588 - + 1 he 2.0000 0.00000000 0.00000000 0.57080585 + 2 he 2.0000 0.00000000 0.00000000 -0.57080585 + Atomic Mass ----------- - + he 4.002600 + - - Effective nuclear repulsion energy (a.u.) 1.8541408432 + Effective nuclear repulsion energy (a.u.) 1.8541409455 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.14161 -0.05839 + - - Task times cpu: 35.5s wall: 35.5s - - + Task times cpu: 17.3s wall: 17.3s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2557,9 +2545,7 @@ task dft int_init: cando_txs set to always be F Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -2578,21 +2564,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -2604,7 +2590,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2619,7 +2605,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2634,24 +2620,25 @@ task dft nmo= 23 nmo_file= 46 basis="ao basis" basis_file="ao basis" - Either an incorrect movecs file was specified, or linear dependence has changed, + Either an incorrect movecs file was + specified, or linear dependence has changed, or the basis name was changed. Loading old vectors from job with title : - + Load of old vectors failed. Forcing atomic density guess - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86118342 Renormalizing density from 2.00 to 1 - + Non-variational initial energy ------------------------------ @@ -2660,30 +2647,31 @@ task dft 2-e energy = 0.000000 HOMO = -1.998921 LUMO = -0.495551 - - Time after variat. SCF: 35.8 - Time prior to 1st pass: 35.8 + + Time after variat. SCF: 17.6 + Time prior to 1st pass: 17.6 + Local filesystem for scratch_dir Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 50 - Stack Space remaining (MW): 26.21 26214084 + Heap Space remaining (MW): 26.15 26152360 + Stack Space remaining (MW): 26.21 26214076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9948984179 -1.99D+00 1.59D-03 2.65D-03 36.0 + d= 0,ls=0.0,diis 1 -1.9948984179 -1.99D+00 1.59D-03 2.65D-03 17.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9953994205 -5.01D-04 2.32D-04 4.61D-05 36.1 + d= 0,ls=0.0,diis 2 -1.9953994205 -5.01D-04 2.32D-04 4.61D-05 18.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9954103545 -1.09D-05 4.53D-06 3.38D-08 36.3 + d= 0,ls=0.0,diis 3 -1.9954103545 -1.09D-05 4.53D-06 3.38D-08 18.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9954103670 -1.25D-08 1.48D-07 1.23D-11 36.4 + d= 0,ls=0.0,diis 4 -1.9954103670 -1.25D-08 1.48D-07 1.23D-11 18.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9954103670 -3.89D-12 2.81D-09 1.01D-14 36.6 + d= 0,ls=0.0,diis 5 -1.9954103670 -3.90D-12 2.81D-09 1.01D-14 18.7 0.00D+00 0.00D+00 @@ -2695,7 +2683,7 @@ task dft Numeric. integr. density = 1.000000000000 - Total iterative time = 0.8s + Total iterative time = 1.1s @@ -2704,37 +2692,37 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 9 9 8 - overlap 1.000 0.961 0.801 0.653 0.780 0.961 0.784 0.730 0.615 0.871 + beta 1 2 4 5 4 6 11 8 7 10 + overlap 0.977 0.984 0.721 0.720 0.677 0.978 0.741 0.907 0.648 0.778 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 14 13 12 15 20 16 19 20 17 - overlap 0.765 0.860 0.924 0.843 1.000 0.697 0.770 0.724 0.670 0.861 + beta 7 12 13 14 15 16 17 18 19 20 + overlap 0.590 0.988 0.727 0.719 0.996 0.723 0.695 0.793 0.752 0.649 alpha 21 22 23 beta 23 21 22 - overlap 0.874 0.938 0.936 + overlap 0.978 0.741 0.723 -------------------------- Expectation value of S2: -------------------------- = 0.7500 (Exact = 0.7500) + - - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2746,9 +2734,7 @@ task dft int_init: cando_txs set to always be F Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -2767,21 +2753,21 @@ task dft Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97 Exchange Functional 1.000 wb97 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.40 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -2793,7 +2779,7 @@ task dft Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2808,7 +2794,7 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2822,45 +2808,46 @@ task dft - Time after variat. SCF: 36.8 - Time prior to 1st pass: 36.8 + Time after variat. SCF: 18.8 + Time prior to 1st pass: 18.8 + Local filesystem for scratch_dir Grid_pts file = ./he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3153419 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 50 - Stack Space remaining (MW): 26.21 26214084 + Heap Space remaining (MW): 26.15 26152360 + Stack Space remaining (MW): 26.21 26214076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.7893473813 -2.79D+00 1.05D-02 2.87D-01 37.0 - 1.16D-02 2.70D-01 - d= 0,ls=0.0,diis 2 -2.9007814018 -1.11D-01 7.82D-04 6.06D-03 37.2 - 9.02D-04 6.68D-03 - d= 0,ls=0.0,diis 3 -2.9020556739 -1.27D-03 1.69D-04 4.03D-05 37.4 - 2.67D-04 6.55D-05 - d= 0,ls=0.0,diis 4 -2.9020739405 -1.83D-05 1.05D-05 2.22D-07 37.6 - 1.40D-05 1.10D-07 - d= 0,ls=0.0,diis 5 -2.9020741025 -1.62D-07 3.52D-06 6.99D-09 37.8 - 4.59D-06 1.27D-08 - d= 0,ls=0.0,diis 6 -2.9020741147 -1.22D-08 3.51D-07 3.60D-11 38.0 - 2.79D-07 1.93D-11 - d= 0,ls=0.0,diis 7 -2.9020741148 -3.45D-11 6.72D-09 1.13D-14 38.2 - 3.73D-09 1.32D-14 + d= 0,ls=0.0,diis 1 -2.8591406173 -2.86D+00 8.13D-03 1.67D-01 19.1 + 1.09D-03 4.28D-03 + d= 0,ls=0.0,diis 2 -2.8987073243 -3.96D-02 1.84D-03 2.53D-03 19.4 + 1.40D-03 7.11D-03 + d= 0,ls=0.0,diis 3 -2.9017532697 -3.05D-03 7.05D-04 4.47D-04 19.6 + 4.71D-04 2.03D-04 + d= 0,ls=0.0,diis 4 -2.9020678872 -3.15D-04 9.10D-05 3.03D-06 19.9 + 1.03D-04 5.51D-06 + d= 0,ls=0.0,diis 5 -2.9020740727 -6.19D-06 8.27D-06 3.03D-08 20.2 + 1.04D-05 4.19D-08 + d= 0,ls=0.0,diis 6 -2.9020741145 -4.17D-08 6.39D-07 3.52D-10 20.4 + 1.43D-06 3.77D-10 + d= 0,ls=0.0,diis 7 -2.9020741148 -3.09D-10 6.28D-09 5.06D-14 20.7 + 7.48D-09 4.97D-14 Total DFT energy = -2.902074114773 - One electron energy = -3.875505079040 - Coulomb energy = 2.031123911739 - Exchange-Corr. energy = -1.057692947472 + One electron energy = -3.875504964441 + Coulomb energy = 2.031123690015 + Exchange-Corr. energy = -1.057692840348 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999999975 - Total iterative time = 1.4s + Total iterative time = 1.9s @@ -2869,63 +2856,57 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 11 7 10 8 - overlap 1.000 1.000 0.887 0.738 0.828 1.000 0.673 0.639 0.630 0.622 + beta 1 2 3 5 4 6 9 10 9 8 + overlap 1.000 1.000 0.812 0.904 0.717 1.000 0.725 0.683 0.663 0.723 alpha 11 12 13 14 15 16 17 18 19 20 - beta 9 14 14 12 15 20 16 17 18 19 - overlap 0.737 0.739 0.647 0.696 1.000 0.674 0.870 0.736 0.898 0.740 + beta 11 14 13 12 15 17 16 18 20 19 + overlap 0.588 0.937 0.948 0.958 1.000 0.939 0.951 0.909 0.765 0.808 alpha 21 22 23 - beta 21 22 23 - overlap 0.845 0.899 0.792 + beta 23 22 21 + overlap 0.723 0.799 0.881 -------------------------- Expectation value of S2: -------------------------- = 0.0000 (Exact = 0.0000) + - - Task times cpu: 1.6s wall: 1.6s - - + Task times cpu: 2.0s wall: 2.0s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 95, address 0x7fde97400f98: - type of elements: double precision - number of elements: 33554432 - address of client space: 0x7fde97401000 - index for client space: 17573687164573 - total number of bytes: 268435568 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 24 57 - current total bytes 268435568 0 - maximum total bytes 269328408 22512552 - maximum total K-bytes 269329 22513 - maximum total M-bytes 270 23 - - + current number of blocks 0 0 + maximum number of blocks 23 62 + current total bytes 0 0 + maximum total bytes 499496 22512584 + maximum total K-bytes 500 22513 + maximum total M-bytes 1 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -2951,27 +2932,28 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 38.3s wall: 38.3s + Total times cpu: 20.8s wall: 20.8s diff --git a/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw b/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw index cde540fe94..557f2b1359 100644 --- a/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw +++ b/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw @@ -2,37 +2,54 @@ echo start dft_zorahyperf_zno6bq title dft_zorahyperf_zno6bq - +charge -10 geometry -symmetry c4 +#symmetry c4 zn 0. 0. 0. O 2. 0. 0 -O -2. 0. 0 +O1 -2. 0. 0 O 0. 2. 0. -O 0. -2. 0. +O1 0. -2. 0. O 0. 0. 2.1 -O 0. 0. -2.1 -bqZn 4. 0. 0. charge 1d-20 -bqZn -4. 0. 0. charge 1d-20 -bqZn 0. 4. 0. charge 1d-20 -bqZn 0. -4. 0. charge 1d-20 -bqZn 0. 0. -4.2 charge 1d-20 -bqZn 0. 0. 4.2 charge 1d-20 +O1 0. 0. -2.1 +bq_zn 4. 0. 0. charge 1d-20 +bq_zn -4. 0. 0. charge 1d-20 +bq_zn 0. 4. 0. charge 1d-20 +bq_zn 0. -4. 0. charge 1d-20 +bq_zn 0. 0. -4.2 charge 1d-20 +bq_zn 0. 0. 4.2 charge 1d-20 end -charge -10 -BASIS "ao basis" spherical -* library def2-svp + +basis bse spherical +zn library stuttgart_rsc_1997 +O library def2-svp end -set tolguess 1d-3 -charge 0 + +ecp bse +zn library stuttgart_rsc_1997 +bq_zn nelec 10 +bq_zn ul +2 1.000000000 0.000000000 +bq_zn S +2 34.150000000 399.987282000 +2 14.590000000 85.485655000 +bq_zn P +2 39.780000000 277.148960000 +2 14.950000000 69.052205000 +bq_zn D +2 43.800000000 -34.149349000 +2 14.980000000 -3.291831000 +end + + dft direct mult 3 xc pbe0 - grid xfine - tolerances tight + grid fine convergence energy 1d-8 lshift 0. - end + maxiter 99 +end task dft set dft:no_prune t relativistic diff --git a/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.out b/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.out index 1730c63e42..4b1ada1cd6 100644 --- a/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.out +++ b/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.out @@ -1,4 +1,4 @@ - argument 1 = /home/edo/park/nwchem/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw + argument 1 = dft_hyperf_zno6bq.nw @@ -7,38 +7,54 @@ echo start dft_zorahyperf_zno6bq title dft_zorahyperf_zno6bq - -start zno_g +charge -10 geometry -symmetry c4 +#symmetry c4 zn 0. 0. 0. O 2. 0. 0 -O -2. 0. 0 +O1 -2. 0. 0 O 0. 2. 0. -O 0. -2. 0. +O1 0. -2. 0. O 0. 0. 2.1 -O 0. 0. -2.1 -bqZn 4. 0. 0. charge 1d-20 -bqZn -4. 0. 0. charge 1d-20 -bqZn 0. 4. 0. charge 1d-20 -bqZn 0. -4. 0. charge 1d-20 -bqZn 0. 0. -4.2 charge 1d-20 -bqZn 0. 0. 4.2 charge 1d-20 +O1 0. 0. -2.1 +bq_zn 4. 0. 0. charge 1d-20 +bq_zn -4. 0. 0. charge 1d-20 +bq_zn 0. 4. 0. charge 1d-20 +bq_zn 0. -4. 0. charge 1d-20 +bq_zn 0. 0. -4.2 charge 1d-20 +bq_zn 0. 0. 4.2 charge 1d-20 end -charge -10 -BASIS "ao basis" spherical -* library def2-svp + +basis bse spherical +zn library stuttgart_rsc_1997 +O library def2-svp end -set tolguess 1d-3 -charge 0 + +ecp bse +zn library stuttgart_rsc_1997 +bq_zn nelec 10 +bq_zn ul +2 1.000000000 0.000000000 +bq_zn S +2 34.150000000 399.987282000 +2 14.590000000 85.485655000 +bq_zn P +2 39.780000000 277.148960000 +2 14.950000000 69.052205000 +bq_zn D +2 43.800000000 -34.149349000 +2 14.980000000 -3.291831000 +end + + dft direct mult 3 xc pbe0 - grid xfine - tolerances tight + grid fine convergence energy 1d-8 lshift 0. - end + maxiter 99 +end task dft set dft:no_prune t relativistic @@ -60,15 +76,15 @@ task dft property - Northwest Computational Chemistry Package (NWChem) 6.6 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.3.1 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2015 + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -93,20 +109,21 @@ task dft property Job information --------------- - hostname = lagrange - program = /home/edo/park/nwchem/bin/LINUX64/nwchem - date = Thu Mar 2 18:12:34 2017 + hostname = s1.emsl.pnl.gov + program = /opt/nwchem/bin/nwchem + date = Fri Jan 2 16:30:51 2026 - compiled = Thu_Mar_02_17:36:56_2017 - source = /home/edo/park/nwchem - nwchem branch = Development - nwchem revision = 28610 - ga revision = 10742 - input = /home/edo/park/nwchem/QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw - prefix = zno_g. - data base = ./zno_g.db + compiled = Sat_Dec_27_08:50:25_2025 + source = /nwchem + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1766-g4550398086 + ga revision = 5.9.2 + use scalapack = T + input = dft_hyperf_zno6bq.nw + prefix = dft_zorahyperf_zno6bq. + data base = ./dft_zorahyperf_zno6bq.db status = startup - nproc = 3 + nproc = 35 time left = -1s @@ -114,10 +131,10 @@ task dft property Memory information ------------------ - heap = 13107198 doubles = 100.0 Mbytes - stack = 13107195 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428793 doubles = 400.0 Mbytes + heap = 142686106 doubles = 1088.6 Mbytes + stack = 142686107 doubles = 1088.6 Mbytes + global = 81534919 doubles = 622.1 Mbytes (distinct from heap & stack) + total = 366907132 doubles = 2799.3 Mbytes verify = yes hardfail = no @@ -126,7 +143,7 @@ task dft property --------------------- 0 permanent = . - 0 scratch = . + 0 scratch = /big_scratch @@ -141,14 +158,14 @@ task dft property Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - Turning off AUTOSYM since - SYMMETRY directive was detected! - + C1 symmetry detected ------ auto-z ------ Looking for out-of-plane bends + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 Geometry "geometry" -> "" @@ -160,23 +177,24 @@ task dft property ---- ---------------- ---------- -------------- -------------- -------------- 1 zn 30.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 2.00000000 0.00000000 0.00000000 - 3 O 8.0000 -2.00000000 0.00000000 0.00000000 - 4 O 8.0000 0.00000000 2.00000000 0.00000000 - 5 O 8.0000 0.00000000 -2.00000000 0.00000000 - 6 O 8.0000 0.00000000 0.00000000 2.10000000 - 7 O 8.0000 0.00000000 0.00000000 -2.10000000 - 8 bqZn 0.0000 4.00000000 0.00000000 0.00000000 - 9 bqZn 0.0000 -4.00000000 0.00000000 0.00000000 - 10 bqZn 0.0000 0.00000000 4.00000000 0.00000000 - 11 bqZn 0.0000 0.00000000 -4.00000000 0.00000000 - 12 bqZn 0.0000 0.00000000 0.00000000 -4.20000000 - 13 bqZn 0.0000 0.00000000 0.00000000 4.20000000 + 3 O1 8.0000 -2.00000000 0.00000000 0.00000000 + 4 O 8.0000 0.00000000 0.00000000 -2.00000000 + 5 O1 8.0000 0.00000000 0.00000000 2.00000000 + 6 O 8.0000 0.00000000 2.10000000 0.00000000 + 7 O1 8.0000 0.00000000 -2.10000000 0.00000000 + 8 bq_zn 0.0000 4.00000000 0.00000000 0.00000000 + 9 bq_zn 0.0000 -4.00000000 0.00000000 0.00000000 + 10 bq_zn 0.0000 0.00000000 0.00000000 -4.00000000 + 11 bq_zn 0.0000 0.00000000 0.00000000 4.00000000 + 12 bq_zn 0.0000 0.00000000 -4.20000000 0.00000000 + 13 bq_zn 0.0000 0.00000000 4.20000000 0.00000000 Atomic Mass ----------- zn 63.929100 O 15.994910 + O1 15.994910 Effective nuclear repulsion energy (a.u.) 541.2800173786 @@ -187,18 +205,6 @@ task dft property ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - Symmetry information - -------------------- - - Group name C4 - Group number 6 - Group order 4 - No. of unique centers 7 - - Symmetry unique atoms - - 1 2 6 7 8 12 13 - Z-matrix (autoz) @@ -288,17 +294,17 @@ task dft property geometry zn 0.00000000 0.00000000 0.00000000 O 2.00000000 0.00000000 0.00000000 - O -2.00000000 0.00000000 0.00000000 - O 0.00000000 2.00000000 0.00000000 - O 0.00000000 -2.00000000 0.00000000 - O 0.00000000 0.00000000 2.10000000 - O 0.00000000 0.00000000 -2.10000000 - bqZn 4.00000000 0.00000000 0.00000000 - bqZn -4.00000000 0.00000000 0.00000000 - bqZn 0.00000000 4.00000000 0.00000000 - bqZn 0.00000000 -4.00000000 0.00000000 - bqZn 0.00000000 0.00000000 -4.20000000 - bqZn 0.00000000 0.00000000 4.20000000 + O1 -2.00000000 0.00000000 0.00000000 + O 0.00000000 0.00000000 -2.00000000 + O1 0.00000000 0.00000000 2.00000000 + O 0.00000000 2.10000000 0.00000000 + O1 0.00000000 -2.10000000 0.00000000 + bq_zn 4.00000000 0.00000000 0.00000000 + bq_zn -4.00000000 0.00000000 0.00000000 + bq_zn 0.00000000 0.00000000 -4.00000000 + bq_zn 0.00000000 0.00000000 4.00000000 + bq_zn 0.00000000 -4.20000000 0.00000000 + bq_zn 0.00000000 4.20000000 0.00000000 ============================================================================== internuclear distances @@ -306,15 +312,15 @@ task dft property center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 zn | 3.77945 | 2.00000 - 3 O | 1 zn | 3.77945 | 2.00000 + 3 O1 | 1 zn | 3.77945 | 2.00000 4 O | 1 zn | 3.77945 | 2.00000 - 5 O | 1 zn | 3.77945 | 2.00000 - 8 bqZn | 2 O | 3.77945 | 2.00000 - 9 bqZn | 3 O | 3.77945 | 2.00000 - 10 bqZn | 4 O | 3.77945 | 2.00000 - 11 bqZn | 5 O | 3.77945 | 2.00000 - 12 bqZn | 7 O | 3.96842 | 2.10000 - 13 bqZn | 6 O | 3.96842 | 2.10000 + 5 O1 | 1 zn | 3.77945 | 2.00000 + 8 bq_zn | 2 O | 3.77945 | 2.00000 + 9 bq_zn | 3 O1 | 3.77945 | 2.00000 + 10 bq_zn | 4 O | 3.77945 | 2.00000 + 11 bq_zn | 5 O1 | 3.77945 | 2.00000 + 12 bq_zn | 7 O1 | 3.96842 | 2.10000 + 13 bq_zn | 6 O | 3.96842 | 2.10000 ------------------------------------------------------------------------------ number of included internuclear distances: 10 ============================================================================== @@ -326,84 +332,66 @@ task dft property ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 O | 1 zn | 3 O | 180.00 + 2 O | 1 zn | 3 O1 | 180.00 2 O | 1 zn | 4 O | 90.00 - 2 O | 1 zn | 5 O | 90.00 - 3 O | 1 zn | 4 O | 90.00 - 3 O | 1 zn | 5 O | 90.00 - 4 O | 1 zn | 5 O | 180.00 - 1 zn | 2 O | 8 bqZn | 180.00 - 1 zn | 3 O | 9 bqZn | 180.00 - 1 zn | 4 O | 10 bqZn | 180.00 - 1 zn | 5 O | 11 bqZn | 180.00 + 2 O | 1 zn | 5 O1 | 90.00 + 3 O1 | 1 zn | 4 O | 90.00 + 3 O1 | 1 zn | 5 O1 | 90.00 + 4 O | 1 zn | 5 O1 | 180.00 + 1 zn | 2 O | 8 bq_zn | 180.00 + 1 zn | 3 O1 | 9 bq_zn | 180.00 + 1 zn | 4 O | 10 bq_zn | 180.00 + 1 zn | 5 O1 | 11 bq_zn | 180.00 ------------------------------------------------------------------------------ number of included internuclear angles: 10 ============================================================================== - - - Summary of "ao basis" -> "" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - * def2-svp on all atoms - - - - NWChem DFT Module - ----------------- - - - dft_zorahyperf_zno6bq - - - Basis "ao basis" -> "ao basis" (spherical) + library name resolved from: environment + library file name is: + + new library /opt/nwchem/share///libraries.bse/ + Basis "ao basis" -> "" (spherical) ----- zn (Zinc) --------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 8.20007116E+04 0.001421 - 1 S 1.23124718E+04 0.010891 - 1 S 2.80139442E+03 0.054057 - 1 S 7.90994243E+02 0.188475 - 1 S 2.57565511E+02 0.383465 - 1 S 8.88149334E+01 0.297238 + 1 S 3.03241270E+01 0.219143 + 1 S 1.63166820E+01 -0.232556 + 1 S 1.14081480E+01 -0.954685 - 2 S 1.71863537E+02 -0.110518 - 2 S 2.03025348E+01 0.646077 - 2 S 8.34641231E+00 0.442201 + 2 S 2.56949200E+00 1.000000 - 3 S 1.48475369E+01 -0.227053 - 3 S 2.44950295E+00 0.724332 - 3 S 9.98458218E-01 0.448365 + 3 S 1.06259500E+00 1.000000 - 4 S 1.18913079E-01 1.000000 + 4 S 1.51553000E-01 1.000000 - 5 S 4.22974288E-02 1.000000 + 5 S 5.27470000E-02 1.000000 - 6 P 1.07151854E+03 0.009277 - 6 P 2.52697122E+02 0.069541 - 6 P 8.01008291E+01 0.271568 - 6 P 2.89033932E+01 0.534014 - 6 P 1.07688999E+01 0.345013 + 6 S 1.00000000E-02 1.000000 - 7 P 5.64462125E+00 0.341296 - 7 P 2.16782913E+00 0.563905 - 7 P 8.05408983E-01 0.236761 + 7 P 1.11824980E+02 0.023277 + 7 P 1.91319100E+01 -1.009539 - 8 P 1.62455000E-01 1.000000 + 8 P 5.46883800E+00 0.320151 + 8 P 2.50567500E+00 0.718085 - 9 D 5.60889392E+01 0.029589 - 9 D 1.57519089E+01 0.158726 - 9 D 5.31158124E+00 0.379762 - 9 D 1.77379049E+00 0.468990 + 9 P 9.41868000E-01 1.000000 - 10 D 5.19755837E-01 1.000000 + 10 P 1.71131000E-01 1.000000 - 11 F 2.61400000E+00 1.000000 + 11 P 4.99860000E-02 1.000000 + + 12 D 4.46456290E+01 0.047249 + 12 D 1.34383770E+01 0.218926 + 12 D 4.68200000E+00 0.452512 + 12 D 1.60321100E+00 0.518576 + + 13 D 4.82766000E-01 1.000000 + + 14 D 1.10000000E-01 1.000000 O (Oxygen) ---------- @@ -429,32 +417,80 @@ task dft property - Summary of "ao basis" -> "ao basis" (spherical) + Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - zn def2-svp 11 31 5s3p2d1f + zn stuttgart rsc 1997 14 36 6s5p3d O def2-svp 6 14 3s2p1d + library name resolved from: environment + library file name is: + + new library /opt/nwchem/share///libraries.bse/ + + **** WARNING Zero Coefficient **** on atom " zn" + angular momentum value:-1 standard basis set name: "stuttgart rsc 1997" + input line that generated warning: + 856: 2 1.000000000 0.000000000 + + Local ECP potential is zero and ignored + + + **** WARNING Zero Coefficient **** on atom " bq_zn" + angular momentum value:-1 standard basis set name: "user specified" + input line that generated warning: + 32: 2 1.000000000 0.000000000 + + Local ECP potential is zero and ignored + + ECP "ecp basis" -> "" (cartesian) + ----- + zn (Zinc) Replaces 10 electrons + ---------------------------------- + Channel R-exponent Exponent Coefficients + ------------ --------------------------------------------------------- + 1 U-s Both 2.00 34.150000 399.987282 + 1 U-s Both 2.00 14.590000 85.485655 + + 2 U-p Both 2.00 39.780000 277.148960 + 2 U-p Both 2.00 14.950000 69.052205 + + 3 U-d Both 2.00 43.800000 -34.149349 + 3 U-d Both 2.00 14.980000 -3.291831 + + bq_zn + ----- + Channel R-exponent Exponent Coefficients + ------------ --------------------------------------------------------- + 1 U-s Both 2.00 34.150000 399.987282 + 1 U-s Both 2.00 14.590000 85.485655 + + 2 U-p Both 2.00 39.780000 277.148960 + 2 U-p Both 2.00 14.950000 69.052205 + + 3 U-d Both 2.00 43.800000 -34.149349 + 3 U-d Both 2.00 14.980000 -3.291831 + + + NWChem DFT Module + ----------------- + + + dft_zorahyperf_zno6bq + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - zn def2-svp 11 31 5s3p2d1f + zn stuttgart rsc 1997 14 36 6s5p3d O def2-svp 6 14 3s2p1d - Symmetry analysis of basis - -------------------------- - - a 37 - b 24 - e+ 27 - e- 27 - Caching 1-el integrals itol2e modified to match energy convergence criterion. @@ -466,16 +502,16 @@ task dft property SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 13 - No. of electrons : 78 - Alpha electrons : 40 - Beta electrons : 38 - Charge : 0 + No. of electrons : 18 + Alpha electrons : 10 + Beta electrons : 8 + Charge : -10 Spin multiplicity: 3 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 99 This is a Direct SCF calculation. - AO basis - number of functions: 115 - number of shells: 47 + AO basis - number of functions: 120 + number of shells: 50 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -490,16 +526,17 @@ task dft property Grid Information ---------------- - Grid used for XC integration: xfine + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - zn 1.35 160 8.0 1454 - O 0.60 100 10.0 1454 - bqZn 0.00 0 0.0 0 + zn 1.35 140 16.0 974 + O 0.60 70 10.0 590 + O1 0.60 70 10.0 590 + bq_zn 0.00 0 0.0 0 Grid pruning is: on - Number of quadrature shells: 460 + Number of quadrature shells: 560 Spatial weights used: Erf1 Convergence Information @@ -514,7 +551,7 @@ task dft property Damping( 0%) Levelshifting(0.0) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 99 iters 99 iters Screening Tolerance Information @@ -529,2252 +566,2295 @@ task dft property Superposition of Atomic Density Guess ------------------------------------- - Sum of atomic energies: -2225.70840314 + Sum of atomic energies: -693.02059545 + + Renormalizing density from 68.00 to 18 Non-variational initial energy ------------------------------ - Total energy = -2223.783750 - 1-e energy = -4184.444935 - 2-e energy = 1419.381168 - HOMO = -0.374998 - LUMO = -0.365681 + Total energy = -423.552135 + 1-e energy = -347.455156 + 2-e energy = 53.990162 + HOMO = -20.650717 + LUMO = -20.644858 - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a 2 b 3 e+ 4 e- - - Orbital symmetries: - - 1 a 2 a 3 a 4 e+ 5 e+ - 6 b 7 a 8 e+ 9 e+ 10 a - 11 a 12 a 13 e+ 14 e+ 15 a - 16 a 17 e+ 18 e+ 19 b 20 a - 21 a 22 b 23 a 24 b 25 e+ - 26 e+ 27 a 28 e+ 29 e+ 30 a - 31 b 32 e+ 33 e+ 34 b 35 e+ - 36 e+ 37 e+ 38 e+ 39 a 40 e+ - 41 e+ 42 a 43 a 44 b 45 a - 46 a 47 e+ 48 e+ 49 a 50 b - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a 2 b 3 e+ 4 e- - - Orbital symmetries: - - 1 a 2 a 3 a 4 e+ 5 e+ - 6 b 7 a 8 e+ 9 e+ 10 a - 11 a 12 a 13 e+ 14 e+ 15 a - 16 a 17 e+ 18 e+ 19 b 20 a - 21 a 22 b 23 a 24 b 25 e+ - 26 e+ 27 a 28 e+ 29 e+ 30 a - 31 b 32 e+ 33 e+ 34 b 35 e+ - 36 e+ 37 e+ 38 e+ 39 a 40 e+ - 41 e+ 42 a 43 a 44 b 45 a - 46 a 47 e+ 48 e+ 49 a 50 b - - Time after variat. SCF: 0.5 - Time prior to 1st pass: 0.5 + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 - Grid_pts file = ./zno_g.gridpts.0 + Grid_pts file = /big_scratch/dft_zorahyperf_zno6bq.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 81 Max. recs in file = 523993 + Max. records in memory = 7 Max. recs in file = 28950016 - Resetting Diis Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.08 12084590 - Stack Space remaining (MW): 13.11 13105756 + Heap Space remaining (MW): 85.61 85609410 + Stack Space remaining (MW): 142.68 142684636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2228.1103916331 -2.77D+03 1.27D-02 2.30D-01 1.5 - 6.63D-03 1.94D-01 - d= 0,ls=0.0,diis 2 -2227.4797995765 6.31D-01 2.23D-02 1.17D+00 2.5 - 1.96D-02 1.76D+00 - Warning: spatial symmetry breaking: beta = 1.01D-01 - d= 0,ls=0.0,diis 3 -2216.7660737304 1.07D+01 2.22D-02 1.50D+01 3.5 - 1.42D-02 1.13D+01 - d= 0,ls=0.0,diis 4 -2228.1790742722 -1.14D+01 4.20D-03 9.15D-01 4.5 - 1.02D-02 8.97D-01 - d= 0,ls=0.0,diis 5 -2227.8144358422 3.65D-01 2.34D-03 1.53D+00 5.5 - 1.90D-03 8.89D-01 - d= 0,ls=0.0,diis 6 -2228.1412690061 -3.27D-01 8.95D-04 5.95D-01 6.5 - 1.27D-03 4.37D-01 - d= 0,ls=0.0,diis 7 -2228.2788189617 -1.38D-01 8.94D-04 3.24D-01 7.5 - 4.04D-03 2.71D-01 - d= 0,ls=0.0,diis 8 -2228.4723439608 -1.94D-01 3.21D-04 6.40D-03 8.4 - 1.10D-03 7.15D-03 - d= 0,ls=0.0,diis 9 -2228.4775213615 -5.18D-03 1.44D-04 1.18D-03 9.4 - 4.01D-04 1.48D-03 - d= 0,ls=0.0,diis 10 -2228.4782591883 -7.38D-04 9.50D-05 8.71D-04 10.4 - 3.40D-04 8.44D-04 - d= 0,ls=0.0,diis 11 -2228.4789176536 -6.58D-04 3.90D-05 8.60D-05 11.4 - 2.85D-04 8.60D-05 - d= 0,ls=0.0,diis 12 -2228.4790670927 -1.49D-04 1.40D-05 4.44D-05 12.4 - 1.23D-04 4.80D-05 - d= 0,ls=0.0,diis 13 -2228.4790848216 -1.77D-05 7.05D-06 6.99D-05 13.4 - 5.42D-05 7.88D-05 - d= 0,ls=0.0,diis 14 -2228.4791075673 -2.27D-05 3.70D-05 4.07D-05 14.4 - 1.86D-04 4.09D-05 - d= 0,ls=0.0,diis 15 -2228.4791500838 -4.25D-05 1.11D-05 6.05D-06 15.4 - 4.27D-05 5.17D-06 - d= 0,ls=0.0,diis 16 -2228.4791538495 -3.77D-06 3.39D-06 2.67D-07 16.4 - 5.60D-06 2.26D-07 - d= 0,ls=0.0,diis 17 -2228.4791539932 -1.44D-07 3.45D-06 1.14D-08 17.4 - 1.49D-06 8.20D-09 - d= 0,ls=0.0,diis 18 -2228.4791540198 -2.66D-08 3.83D-06 5.02D-09 18.4 - 2.39D-07 1.93D-09 - d= 0,ls=0.0,diis 19 -2228.4791539982 2.16D-08 1.43D-06 1.96D-09 19.3 - 3.91D-07 1.37D-09 - d= 0,ls=0.0,diis 20 -2228.4791539974 8.72D-10 2.47D-08 4.78D-12 20.3 - 6.35D-08 6.07D-12 + d= 0,ls=0.0,diis 1 -664.9509085255 -5.35D+02 2.02D-03 2.90D+00 1.0 + 2.22D-03 2.68D+00 + d= 0,ls=0.0,diis 2 -665.0844292185 -1.34D-01 4.98D-05 5.28D-04 1.2 + 4.86D-05 5.00D-04 + d= 0,ls=0.0,diis 3 -665.0844984074 -6.92D-05 4.31D-06 3.43D-06 1.5 + 5.57D-06 4.68D-06 + d= 0,ls=0.0,diis 4 -665.0844992949 -8.88D-07 2.89D-07 1.37D-08 1.7 + 3.48D-07 1.97D-08 + d= 0,ls=0.0,diis 5 -665.0844992981 -3.20D-09 2.38D-09 1.05D-12 2.0 + 1.90D-09 8.46D-13 - Total DFT energy = -2228.479153997371 - One electron energy = -4179.396094474419 - Coulomb energy = 1530.612775923922 - Exchange-Corr. energy = -120.975852825453 - Nuclear repulsion energy = 541.280017378578 + Total DFT energy = -665.084499298096 + One electron energy = -612.626964337784 + Coulomb energy = 112.586266148795 + Exchange-Corr. energy = -34.956660097618 + Nuclear repulsion energy = -130.087141011489 - Numeric. integr. density = 78.000000037305 + Numeric. integr. density = 18.000000108707 - Total iterative time = 19.8s + Total iterative time = 1.2s - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a 16.0 15.0 - b 6.0 7.0 - e+ 18.0 16.0 - e- 0.0 0.0 - - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-3.477035D+02 Symmetry=a - MO Center= -7.4D-22, 4.5D-22, -4.8D-13, r^2= 9.8D-04 + Vector 1 Occ=1.000000D+00 E=-2.664165D+01 + MO Center= -8.4D-12, -1.1D-13, -9.1D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.995303 1 Zn s + 65 0.702153 4 O s 79 0.702121 5 O s - Vector 2 Occ=1.000000D+00 E=-4.245156D+01 Symmetry=a - MO Center= 4.0D-16, -2.5D-17, -1.5D-09, r^2= 1.7D-02 + Vector 2 Occ=1.000000D+00 E=-2.664161D+01 + MO Center= -4.7D-14, -1.1D-13, 9.1D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.046098 1 Zn s 1 -0.341070 1 Zn s + 65 0.702234 4 O s 79 -0.702266 5 O s - Vector 3 Occ=1.000000D+00 E=-3.741038D+01 Symmetry=a - MO Center= -1.8D-18, -1.4D-18, 1.4D-09, r^2= 1.4D-02 + Vector 3 Occ=1.000000D+00 E=-2.663709D+01 + MO Center= -3.6D-05, -1.1D-13, 2.1D-11, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.993243 1 Zn pz + 37 0.702131 2 O s 51 0.702144 3 O s - Vector 4 Occ=1.000000D+00 E=-3.740400D+01 Symmetry=e+ - MO Center= -4.2D-18, 3.3D-17, -4.3D-11, r^2= 1.4D-02 + Vector 4 Occ=1.000000D+00 E=-2.663704D+01 + MO Center= 3.6D-05, -1.1D-13, -1.1D-13, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.993281 1 Zn py + 37 0.702257 2 O s 51 -0.702245 3 O s - Vector 5 Occ=1.000000D+00 E=-3.740400D+01 Symmetry=e+ - MO Center= -4.0D-16, -1.7D-19, -4.3D-11, r^2= 1.4D-02 + Vector 5 Occ=1.000000D+00 E=-2.649570D+01 + MO Center= -3.8D-14, -7.2D-05, -9.1D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.993281 1 Zn px + 93 0.702171 6 O s 107 0.702195 7 O s - Vector 6 Occ=1.000000D+00 E=-1.944524D+01 Symmetry=a - MO Center= -1.8D-17, -9.4D-18, 5.1D-02, r^2= 4.4D+00 + Vector 6 Occ=1.000000D+00 E=-2.649564D+01 + MO Center= -3.8D-14, 7.2D-05, -9.2D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 0.707700 6 O s 102 0.690756 7 O s - 89 -0.027681 6 O s 103 -0.027021 7 O s + 93 0.702308 6 O s 107 -0.702284 7 O s - Vector 7 Occ=1.000000D+00 E=-1.944522D+01 Symmetry=a - MO Center= 2.1D-19, 4.9D-20, -5.1D-02, r^2= 4.4D+00 + Vector 7 Occ=1.000000D+00 E=-2.132456D+01 + MO Center= -8.2D-10, -2.6D-09, -2.5D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.707724 7 O s 88 0.690780 6 O s - 103 0.027556 7 O s 89 -0.026893 6 O s + 2 1.236135 1 Zn s 1 0.480540 1 Zn s + 3 0.030638 1 Zn s 4 0.025072 1 Zn s + 26 -0.025125 1 Zn d 2 - Vector 8 Occ=1.000000D+00 E=-1.930329D+01 Symmetry=a - MO Center= 7.9D-17, -1.4D-16, -1.6D-11, r^2= 4.0D+00 + Vector 8 Occ=1.000000D+00 E=-1.941813D+01 + MO Center= -2.5D-10, -7.4D-10, 1.7D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.494720 2 O s 46 0.494720 3 O s - 60 0.494720 4 O s 74 0.494720 5 O s + 12 1.055881 1 Zn pz 9 0.100328 1 Zn pz + 18 0.029048 1 Zn pz 15 -0.027791 1 Zn pz - Vector 9 Occ=1.000000D+00 E=-1.930323D+01 Symmetry=e+ - MO Center= 1.2D-10, -1.6D-10, -1.3D-11, r^2= 4.0D+00 + Vector 9 Occ=1.000000D+00 E=-1.941249D+01 + MO Center= -2.5D-10, 1.7D-09, -7.3D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.555302 4 O s 74 -0.555302 5 O s - 32 0.425726 2 O s 46 -0.425726 3 O s + 11 1.056342 1 Zn py 8 0.100348 1 Zn py + 14 -0.028493 1 Zn py 17 0.027734 1 Zn py - Vector 10 Occ=1.000000D+00 E=-1.930323D+01 Symmetry=e+ - MO Center= 6.4D-11, 4.9D-11, -1.3D-11, r^2= 4.0D+00 + Vector 10 Occ=1.000000D+00 E=-1.921079D+01 + MO Center= 4.5D-10, -7.8D-10, -7.7D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.555302 2 O s 46 -0.555302 3 O s - 60 -0.425726 4 O s 74 0.425726 5 O s + 10 1.051762 1 Zn px 7 0.099812 1 Zn px + 16 0.027590 1 Zn px - Vector 11 Occ=1.000000D+00 E=-1.930317D+01 Symmetry=b - MO Center= -1.8D-10, 1.1D-10, -1.2D-11, r^2= 4.0D+00 + Vector 11 Occ=0.000000D+00 E=-1.607358D+01 + MO Center= 2.7D-13, 6.9D-10, 7.2D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.494825 2 O s 46 0.494825 3 O s - 60 -0.494825 4 O s 74 -0.494825 5 O s + 24 0.922071 1 Zn d 0 26 0.496134 1 Zn d 2 + 29 -0.146312 1 Zn d 0 31 -0.074869 1 Zn d 2 + 67 0.045383 4 O s 81 0.045383 5 O s + 73 0.033309 4 O pz 87 -0.033309 5 O pz + 95 -0.028157 6 O s 109 -0.028157 7 O s - Vector 12 Occ=1.000000D+00 E=-4.973713D+00 Symmetry=a - MO Center= -2.0D-18, 1.5D-18, -2.0D-08, r^2= 1.5D-01 + Vector 12 Occ=0.000000D+00 E=-1.604894D+01 + MO Center= -4.0D-14, 7.5D-10, 7.4D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.088589 1 Zn s 2 -0.477568 1 Zn s - 1 0.129233 1 Zn s + 23 1.040141 1 Zn d -1 28 -0.134569 1 Zn d -1 + 33 0.041733 1 Zn d -1 - Vector 13 Occ=1.000000D+00 E=-3.358884D+00 Symmetry=a - MO Center= -1.1D-16, -1.7D-16, 8.1D-09, r^2= 1.7D-01 + Vector 13 Occ=0.000000D+00 E=-1.592437D+01 + MO Center= 2.6D-10, 3.9D-15, 7.9D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.074627 1 Zn pz 8 -0.409724 1 Zn pz + 25 1.039612 1 Zn d 1 30 -0.132237 1 Zn d 1 + 35 0.038723 1 Zn d 1 - Vector 14 Occ=1.000000D+00 E=-3.344992D+00 Symmetry=e+ - MO Center= 1.3D-18, -8.6D-17, -3.4D-09, r^2= 1.7D-01 + Vector 14 Occ=0.000000D+00 E=-1.591977D+01 + MO Center= 2.5D-10, 8.0D-10, 1.4D-14, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.061399 1 Zn px 6 -0.404589 1 Zn px - 10 0.167288 1 Zn py 7 -0.063768 1 Zn py + 22 1.039713 1 Zn d -2 27 -0.132853 1 Zn d -2 + 32 0.041193 1 Zn d -2 - Vector 15 Occ=1.000000D+00 E=-3.344992D+00 Symmetry=e+ - MO Center= -9.1D-17, -2.0D-16, -3.4D-09, r^2= 1.7D-01 + Vector 15 Occ=0.000000D+00 E=-1.590274D+01 + MO Center= 3.8D-10, 2.1D-10, 1.6D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.061399 1 Zn py 7 -0.404589 1 Zn py - 9 -0.167288 1 Zn px 6 0.063768 1 Zn px + 26 0.921096 1 Zn d 2 24 -0.497210 1 Zn d 0 + 31 -0.143557 1 Zn d 2 29 0.081297 1 Zn d 0 + 39 0.050586 2 O s 53 0.050586 3 O s + 43 -0.036605 2 O px 57 0.036605 3 O px - Vector 16 Occ=1.000000D+00 E=-1.115782D+00 Symmetry=a - MO Center= 4.9D-16, 5.3D-16, 6.3D-04, r^2= 4.6D+00 + Vector 16 Occ=0.000000D+00 E=-1.058568D+01 + MO Center= -2.5D-09, -6.9D-09, -7.1D-09, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.479359 6 O s 103 0.479209 7 O s - 90 0.284524 6 O s 104 0.284436 7 O s - 88 0.225532 6 O s 102 0.225462 7 O s - 4 0.049953 1 Zn s 3 -0.037460 1 Zn s - 17 0.033639 1 Zn d 0 93 -0.025675 6 O pz + 2 2.131130 1 Zn s 3 -1.888085 1 Zn s + 1 0.421667 1 Zn s 4 -0.368706 1 Zn s + 67 0.057488 4 O s 81 0.057488 5 O s + 39 0.053473 2 O s 53 0.053473 3 O s + 95 0.041420 6 O s 109 0.041420 7 O s - Vector 17 Occ=1.000000D+00 E=-1.113314D+00 Symmetry=a - MO Center= 1.1D-15, 6.4D-16, -6.3D-04, r^2= 4.7D+00 + Vector 17 Occ=0.000000D+00 E=-9.915641D+00 + MO Center= -2.0D-10, -6.2D-10, 6.2D-09, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.482626 6 O s 103 -0.482774 7 O s - 90 0.284408 6 O s 104 -0.284496 7 O s - 88 0.226937 6 O s 102 -0.227006 7 O s - 11 -0.031018 1 Zn pz 14 0.029570 1 Zn pz + 15 1.338735 1 Zn pz 12 -0.944174 1 Zn pz + 9 -0.062193 1 Zn pz 18 0.050047 1 Zn pz - Vector 18 Occ=1.000000D+00 E=-9.442007D-01 Symmetry=a - MO Center= 3.8D-14, 1.9D-13, 2.2D-08, r^2= 4.0D+00 + Vector 18 Occ=0.000000D+00 E=-9.890316D+00 + MO Center= -1.9D-10, 5.8D-09, -6.2D-10, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.303337 2 O s 47 0.303337 3 O s - 61 0.303337 4 O s 75 0.303337 5 O s - 34 0.205465 2 O s 48 0.205465 3 O s - 62 0.205465 4 O s 76 0.205465 5 O s - 32 0.148590 2 O s 46 0.148590 3 O s + 14 1.338858 1 Zn py 11 -0.944103 1 Zn py + 8 -0.062106 1 Zn py 17 0.053667 1 Zn py - Vector 19 Occ=1.000000D+00 E=-9.267681D-01 Symmetry=e+ - MO Center= -5.8D-13, 4.7D-13, 6.4D-08, r^2= 4.2D+00 + Vector 19 Occ=0.000000D+00 E=-9.847419D+00 + MO Center= 2.1D-09, -6.7D-10, -6.8D-10, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.347434 4 O s 75 -0.347434 5 O s - 33 0.272696 2 O s 47 -0.272696 3 O s - 62 0.241860 4 O s 76 -0.241860 5 O s - 34 0.189832 2 O s 48 -0.189832 3 O s - 60 0.170507 4 O s 74 -0.170507 5 O s + 13 1.332819 1 Zn px 10 -0.945552 1 Zn px + 7 -0.062574 1 Zn px 16 0.062777 1 Zn px - Vector 20 Occ=1.000000D+00 E=-9.267681D-01 Symmetry=e+ - MO Center= 6.9D-14, -5.4D-14, 6.4D-08, r^2= 4.2D+00 + Vector 20 Occ=0.000000D+00 E=-7.948098D+00 + MO Center= 1.4D-10, 2.1D-11, 1.8D-10, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.347434 2 O s 47 -0.347434 3 O s - 61 -0.272696 4 O s 75 0.272696 5 O s - 34 0.241860 2 O s 48 -0.241860 3 O s - 62 -0.189832 4 O s 76 0.189832 5 O s - 32 0.170507 2 O s 46 -0.170507 3 O s + 29 1.032825 1 Zn d 0 31 -0.412912 1 Zn d 2 + 24 -0.257351 1 Zn d 0 66 0.112008 4 O s + 80 0.112008 5 O s 26 0.103759 1 Zn d 2 + 67 -0.099578 4 O s 81 -0.099578 5 O s + 38 -0.093715 2 O s 52 -0.093715 3 O s - Vector 21 Occ=1.000000D+00 E=-9.207941D-01 Symmetry=b - MO Center= 4.7D-13, -6.0D-13, 5.0D-08, r^2= 4.2D+00 + Vector 21 Occ=0.000000D+00 E=-7.883607D+00 + MO Center= 1.6D-11, 7.5D-10, 9.2D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.311467 2 O s 47 0.311467 3 O s - 61 -0.311467 4 O s 75 -0.311467 5 O s - 34 0.229616 2 O s 48 0.229616 3 O s - 62 -0.229616 4 O s 76 -0.229616 5 O s - 32 0.153328 2 O s 46 0.153328 3 O s + 31 1.031859 1 Zn d 2 29 0.414654 1 Zn d 0 + 26 -0.258380 1 Zn d 2 3 -0.121592 1 Zn s + 4 0.121527 1 Zn s 24 -0.102986 1 Zn d 0 + 2 0.086430 1 Zn s 38 0.084688 2 O s + 52 0.084688 3 O s 94 -0.079362 6 O s - Vector 22 Occ=1.000000D+00 E=-6.291354D-01 Symmetry=a - MO Center= -4.6D-16, -2.3D-15, -5.1D-06, r^2= 1.4D+00 + Vector 22 Occ=0.000000D+00 E=-7.684815D+00 + MO Center= 3.1D-10, -1.2D-13, 5.7D-10, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.734686 1 Zn d 0 22 0.263897 1 Zn d 0 - 93 -0.204743 6 O pz 107 0.204745 7 O pz - 96 -0.124762 6 O pz 110 0.124764 7 O pz - 4 0.078333 1 Zn s 89 -0.062567 6 O s - 103 -0.062567 7 O s 3 -0.041742 1 Zn s + 30 1.097921 1 Zn d 1 25 -0.280663 1 Zn d 1 + 35 -0.100173 1 Zn d 1 - Vector 23 Occ=1.000000D+00 E=-6.074467D-01 Symmetry=e+ - MO Center= 1.8D-17, -4.8D-15, 3.5D-06, r^2= 7.0D-01 + Vector 23 Occ=0.000000D+00 E=-7.675408D+00 + MO Center= -9.0D-14, 3.6D-10, 3.5D-10, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.782866 1 Zn d -1 21 0.287133 1 Zn d -1 - 18 0.141116 1 Zn d 1 92 0.123651 6 O py - 106 -0.123648 7 O py 95 0.087665 6 O py - 109 -0.087663 7 O py 23 0.051757 1 Zn d 1 - 65 0.049208 4 O pz 79 -0.049208 5 O pz + 28 1.099827 1 Zn d -1 23 -0.279418 1 Zn d -1 + 33 -0.106152 1 Zn d -1 - Vector 24 Occ=1.000000D+00 E=-6.074467D-01 Symmetry=e+ - MO Center= 5.0D-16, -1.8D-16, 3.5D-06, r^2= 7.0D-01 + Vector 24 Occ=0.000000D+00 E=-7.660322D+00 + MO Center= 3.7D-10, 6.1D-10, -8.4D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.782866 1 Zn d 1 23 0.287133 1 Zn d 1 - 16 -0.141116 1 Zn d -1 91 -0.123651 6 O px - 105 0.123648 7 O px 94 -0.087665 6 O px - 108 0.087663 7 O px 21 -0.051757 1 Zn d -1 - 37 -0.049208 2 O pz 51 0.049208 3 O pz + 27 1.099684 1 Zn d -2 22 -0.280854 1 Zn d -2 + 32 -0.105152 1 Zn d -2 - Vector 25 Occ=1.000000D+00 E=-6.006323D-01 Symmetry=b - MO Center= 3.1D-16, -1.8D-15, -2.9D-10, r^2= 3.3D-01 + Vector 25 Occ=0.000000D+00 E=-7.069546D+00 + MO Center= -1.3D-08, -3.0D-09, -4.0D-08, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.835576 1 Zn d -2 20 0.303202 1 Zn d -2 - 39 0.032620 2 O py 53 -0.032620 3 O py - 66 0.032620 4 O px 80 -0.032620 5 O px + 3 1.186296 1 Zn s 4 -0.973066 1 Zn s + 2 -0.886045 1 Zn s 66 -0.307234 4 O s + 80 -0.307234 5 O s 38 -0.296136 2 O s + 52 -0.296136 3 O s 70 -0.251403 4 O pz + 84 0.251403 5 O pz 40 0.240929 2 O px - Vector 26 Occ=1.000000D+00 E=-5.805912D-01 Symmetry=b - MO Center= 4.8D-16, -1.7D-14, -2.1D-09, r^2= 9.1D-01 + Vector 26 Occ=0.000000D+00 E=-7.006085D+00 + MO Center= -5.1D-11, -6.5D-11, 2.9D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.784311 1 Zn d 2 24 0.289324 1 Zn d 2 - 35 -0.084942 2 O px 49 0.084942 3 O px - 64 0.084942 4 O py 78 -0.084942 5 O py - 33 -0.071148 2 O s 47 -0.071148 3 O s - 61 0.071148 4 O s 75 0.071148 5 O s + 66 0.498722 4 O s 80 -0.498722 5 O s + 70 0.428619 4 O pz 84 0.428619 5 O pz + 18 -0.299070 1 Zn pz 15 0.250923 1 Zn pz + 65 0.184185 4 O s 79 -0.184185 5 O s + 12 -0.130448 1 Zn pz 76 0.107999 4 O d 0 - Vector 27 Occ=1.000000D+00 E=-5.381527D-01 Symmetry=a - MO Center= -1.1D-15, -1.3D-15, -1.1D-04, r^2= 4.9D+00 + Vector 27 Occ=0.000000D+00 E=-6.998032D+00 + MO Center= 7.6D-09, -9.1D-11, -8.6D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.475617 6 O pz 107 0.475644 7 O pz - 96 0.277501 6 O pz 110 0.277516 7 O pz - 14 -0.129811 1 Zn pz 11 0.079319 1 Zn pz - 90 0.048670 6 O s 104 -0.048672 7 O s - 37 -0.045172 2 O pz 51 -0.045172 3 O pz + 38 0.499257 2 O s 52 -0.499257 3 O s + 40 -0.428828 2 O px 54 -0.428828 3 O px + 16 0.295628 1 Zn px 13 -0.252082 1 Zn px + 37 0.184388 2 O s 51 -0.184388 3 O s + 10 0.132031 1 Zn px 50 0.093302 2 O d 2 - Vector 28 Occ=1.000000D+00 E=-5.358869D-01 Symmetry=e+ - MO Center= 5.8D-16, 1.8D-15, 4.7D-04, r^2= 4.9D+00 + Vector 28 Occ=0.000000D+00 E=-6.821409D+00 + MO Center= 5.4D-09, -9.8D-11, 1.1D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.441759 6 O py 106 0.441657 7 O py - 95 0.261823 6 O py 109 0.261763 7 O py - 91 0.236136 6 O px 105 0.236081 7 O px - 94 0.139954 6 O px 108 0.139921 7 O px - 13 0.049427 1 Zn py 61 -0.026644 4 O s + 29 0.381262 1 Zn d 0 38 0.367750 2 O s + 52 0.367750 3 O s 66 -0.362469 4 O s + 80 -0.362469 5 O s 40 -0.325534 2 O px + 54 0.325534 3 O px 70 -0.321750 4 O pz + 84 0.321750 5 O pz 31 -0.220737 1 Zn d 2 - Vector 29 Occ=1.000000D+00 E=-5.358869D-01 Symmetry=e+ - MO Center= 2.8D-15, -9.7D-16, 4.7D-04, r^2= 4.9D+00 + Vector 29 Occ=0.000000D+00 E=-6.766865D+00 + MO Center= -4.5D-11, -2.7D-08, -4.0D-11, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.441759 6 O px 105 0.441657 7 O px - 94 0.261823 6 O px 108 0.261763 7 O px - 92 -0.236136 6 O py 106 -0.236081 7 O py - 95 -0.139954 6 O py 109 -0.139921 7 O py - 12 0.049427 1 Zn px 33 -0.026644 2 O s + 94 0.503098 6 O s 108 -0.503098 7 O s + 97 -0.420247 6 O py 111 -0.420247 7 O py + 17 0.364706 1 Zn py 14 -0.262778 1 Zn py + 93 0.183829 6 O s 107 -0.183829 7 O s + 11 0.130169 1 Zn py 106 -0.085059 6 O d 2 - Vector 30 Occ=1.000000D+00 E=-5.294598D-01 Symmetry=e+ - MO Center= -6.6D-16, 2.3D-16, -4.8D-04, r^2= 4.5D+00 + Vector 30 Occ=0.000000D+00 E=-6.683187D+00 + MO Center= 3.1D-10, 3.0D-08, 3.0D-10, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.468756 6 O px 105 -0.468871 7 O px - 94 0.278061 6 O px 108 -0.278130 7 O px - 18 0.254208 1 Zn d 1 92 -0.124995 6 O py - 106 0.125026 7 O py 23 0.080839 1 Zn d 1 - 95 -0.074146 6 O py 109 0.074164 7 O py + 3 0.511584 1 Zn s 4 -0.462356 1 Zn s + 94 -0.455836 6 O s 108 -0.455836 7 O s + 97 0.387533 6 O py 111 -0.387533 7 O py + 2 -0.369968 1 Zn s 31 -0.290626 1 Zn d 2 + 93 -0.169423 6 O s 107 -0.169423 7 O s - Vector 31 Occ=1.000000D+00 E=-5.294598D-01 Symmetry=e+ - MO Center= -6.9D-17, 5.1D-16, -4.8D-04, r^2= 4.5D+00 + Vector 31 Occ=0.000000D+00 E=-6.340080D+00 + MO Center= -1.4D-09, -7.1D-09, -5.0D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.468756 6 O py 106 -0.468871 7 O py - 95 0.278061 6 O py 109 -0.278130 7 O py - 16 -0.254208 1 Zn d -1 91 0.124995 6 O px - 105 -0.125026 7 O px 21 -0.080839 1 Zn d -1 - 94 0.074146 6 O px 108 -0.074164 7 O px + 3 2.026332 1 Zn s 4 -1.844675 1 Zn s + 2 -1.457494 1 Zn s 5 0.238674 1 Zn s + 94 0.228753 6 O s 108 0.228753 7 O s + 1 -0.226708 1 Zn s 97 -0.206828 6 O py + 111 0.206828 7 O py 66 0.172725 4 O s - Vector 32 Occ=1.000000D+00 E=-5.263568D-01 Symmetry=a - MO Center= -2.7D-15, -4.7D-15, 1.1D-04, r^2= 4.1D+00 + Vector 32 Occ=0.000000D+00 E=-5.890789D+00 + MO Center= -3.6D-09, 4.3D-09, -8.2D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.394170 6 O pz 107 -0.394138 7 O pz - 17 0.357134 1 Zn d 0 4 -0.316745 1 Zn s - 96 0.227053 6 O pz 110 -0.227034 7 O pz - 3 0.155429 1 Zn s 22 0.115627 1 Zn d 0 - 35 0.093315 2 O px 49 -0.093315 3 O px + 17 1.280164 1 Zn py 14 -0.707188 1 Zn py + 11 0.321983 1 Zn py 69 0.318393 4 O py + 83 0.318393 5 O py 41 0.306439 2 O py + 55 0.306439 3 O py 95 -0.292578 6 O s + 109 0.292578 7 O s 100 0.181052 6 O py - Vector 33 Occ=1.000000D+00 E=-3.967919D-01 Symmetry=a - MO Center= 1.3D-16, 1.8D-15, 1.9D-07, r^2= 4.5D+00 + Vector 33 Occ=0.000000D+00 E=-5.857647D+00 + MO Center= -7.9D-09, -9.2D-10, 3.1D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.324777 2 O pz 51 0.324777 3 O pz - 65 0.324777 4 O pz 79 0.324777 5 O pz - 40 0.224070 2 O pz 54 0.224070 3 O pz - 68 0.224070 4 O pz 82 0.224070 5 O pz - 14 0.109220 1 Zn pz 93 0.109765 6 O pz + 18 1.384773 1 Zn pz 15 -0.721385 1 Zn pz + 42 0.423352 2 O pz 56 0.423353 3 O pz + 67 0.350543 4 O s 81 -0.350543 5 O s + 12 0.325482 1 Zn pz 73 0.198769 4 O pz + 87 0.198769 5 O pz 70 0.139289 4 O pz - Vector 34 Occ=1.000000D+00 E=-3.848793D-01 Symmetry=e+ - MO Center= -1.2D-13, -3.1D-13, -2.5D-07, r^2= 4.5D+00 + Vector 34 Occ=0.000000D+00 E=-5.854144D+00 + MO Center= 7.9D-10, -9.1D-10, -2.1D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.442828 4 O pz 79 -0.442828 5 O pz - 68 0.310638 4 O pz 82 -0.310638 5 O pz - 37 -0.163782 2 O pz 51 0.163782 3 O pz - 16 -0.119608 1 Zn d -1 40 -0.114891 2 O pz - 54 0.114891 3 O pz 92 -0.062890 6 O py + 16 1.338428 1 Zn px 13 -0.701563 1 Zn px + 68 0.444128 4 O px 82 0.444128 5 O px + 39 -0.341248 2 O s 53 0.341248 3 O s + 10 0.318343 1 Zn px 43 0.193432 2 O px + 57 0.193432 3 O px 40 0.133685 2 O px - Vector 35 Occ=1.000000D+00 E=-3.848793D-01 Symmetry=e+ - MO Center= -1.4D-13, 5.0D-14, -2.5D-07, r^2= 4.5D+00 + Vector 35 Occ=0.000000D+00 E=-5.751983D+00 + MO Center= -1.0D-09, -1.5D-11, -8.3D-09, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.442828 2 O pz 51 -0.442828 3 O pz - 40 0.310638 2 O pz 54 -0.310638 3 O pz - 65 0.163782 4 O pz 79 -0.163782 5 O pz - 18 0.119608 1 Zn d 1 68 0.114891 4 O pz - 82 -0.114891 5 O pz 91 -0.062890 6 O px + 68 0.646322 4 O px 82 -0.646322 5 O px + 42 0.248216 2 O pz 56 -0.248216 3 O pz + 77 -0.146422 4 O d 1 91 -0.146422 5 O d 1 + 49 0.059056 2 O d 1 63 0.059056 3 O d 1 + 30 -0.040295 1 Zn d 1 35 0.038978 1 Zn d 1 - Vector 36 Occ=1.000000D+00 E=-3.840734D-01 Symmetry=a - MO Center= -2.1D-15, 2.6D-14, 2.4D-06, r^2= 4.2D+00 + Vector 36 Occ=0.000000D+00 E=-5.751913D+00 + MO Center= -1.3D-11, 3.0D-12, -1.2D-05, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.469826 1 Zn s 35 -0.253968 2 O px - 49 0.253968 3 O px 64 -0.253968 4 O py - 78 0.253968 5 O py 17 0.247839 1 Zn d 0 - 93 0.217287 6 O pz 107 -0.217286 7 O pz - 3 -0.206615 1 Zn s 38 -0.166032 2 O px + 69 0.694389 4 O py 83 -0.694384 5 O py + 75 0.155940 4 O d -1 89 0.155939 5 O d -1 + 28 0.071371 1 Zn d -1 33 -0.066534 1 Zn d -1 - Vector 37 Occ=1.000000D+00 E=-3.837121D-01 Symmetry=b - MO Center= 2.5D-13, 2.6D-13, -2.0D-08, r^2= 4.5D+00 + Vector 37 Occ=0.000000D+00 E=-5.751730D+00 + MO Center= -2.1D-07, 6.3D-12, 1.2D-05, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.339932 2 O pz 51 0.339932 3 O pz - 65 -0.339932 4 O pz 79 -0.339932 5 O pz - 40 0.236721 2 O pz 54 0.236721 3 O pz - 68 -0.236721 4 O pz 82 -0.236721 5 O pz + 69 -0.487702 4 O py 83 -0.487708 5 O py + 41 0.484997 2 O py 55 0.484997 3 O py + 75 -0.113128 4 O d -1 89 0.113129 5 O d -1 + 46 -0.112235 2 O d -2 60 0.112235 3 O d -2 + 17 0.031744 1 Zn py - Vector 38 Occ=1.000000D+00 E=-3.581836D-01 Symmetry=e+ - MO Center= 1.4D-14, 1.5D-14, -1.9D-07, r^2= 4.5D+00 + Vector 38 Occ=0.000000D+00 E=-5.747077D+00 + MO Center= 2.1D-07, 4.6D-12, -1.5D-11, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.401629 4 O py 78 0.401629 5 O py - 67 0.267715 4 O py 81 0.267715 5 O py - 13 -0.252212 1 Zn py 10 0.115961 1 Zn py - 62 0.100184 4 O s 76 -0.100184 5 O s - 35 -0.097997 2 O px 49 -0.097997 3 O px + 41 0.694440 2 O py 55 -0.694440 3 O py + 46 -0.155704 2 O d -2 60 -0.155704 3 O d -2 + 27 -0.071608 1 Zn d -2 32 0.066539 1 Zn d -2 - Vector 39 Occ=1.000000D+00 E=-3.581836D-01 Symmetry=e+ - MO Center= -5.5D-15, -8.7D-16, -1.9D-07, r^2= 4.5D+00 + Vector 39 Occ=0.000000D+00 E=-5.745696D+00 + MO Center= -6.3D-09, -1.5D-11, -2.1D-09, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.401629 2 O px 49 0.401629 3 O px - 38 0.267715 2 O px 52 0.267715 3 O px - 12 -0.252212 1 Zn px 9 0.115961 1 Zn px - 34 0.100184 2 O s 48 -0.100184 3 O s - 64 0.097997 4 O py 78 0.097997 5 O py + 42 0.648672 2 O pz 56 -0.648672 3 O pz + 68 -0.254190 4 O px 82 0.254190 5 O px + 49 0.144097 2 O d 1 63 0.144097 3 O d 1 + 30 0.091014 1 Zn d 1 35 -0.088517 1 Zn d 1 + 77 0.053645 4 O d 1 91 0.053645 5 O d 1 - Vector 40 Occ=1.000000D+00 E=-2.722155D-01 Symmetry=b - MO Center= -7.2D-15, 1.3D-15, 3.4D-09, r^2= 4.5D+00 + Vector 40 Occ=0.000000D+00 E=-5.679975D+00 + MO Center= 1.5D-08, -8.6D-09, 1.3D-09, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.292714 2 O py 50 -0.292714 3 O py - 63 0.292714 4 O px 77 -0.292714 5 O px - 39 0.264305 2 O py 53 -0.264305 3 O py - 66 0.264305 4 O px 80 -0.264305 5 O px - 15 -0.154851 1 Zn d -2 + 18 0.955075 1 Zn pz 42 -0.524975 2 O pz + 56 -0.524975 3 O pz 15 -0.512284 1 Zn pz + 98 0.280439 6 O pz 112 0.280439 7 O pz + 12 0.231622 1 Zn pz 67 0.197954 4 O s + 81 -0.197954 5 O s 49 -0.121863 2 O d 1 - Vector 41 Occ=0.000000D+00 E=-2.404114D-01 Symmetry=b - MO Center= -5.8D-15, -1.4D-14, 6.9D-09, r^2= 4.2D+00 + Vector 41 Occ=0.000000D+00 E=-5.679106D+00 + MO Center= 3.6D-10, -9.4D-09, 3.0D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.329006 1 Zn d 2 35 0.323216 2 O px - 49 -0.323216 3 O px 64 -0.323216 4 O py - 78 0.323216 5 O py 38 0.243851 2 O px - 52 -0.243851 3 O px 67 -0.243851 4 O py - 81 0.243851 5 O py 24 0.080687 1 Zn d 2 + 16 0.994424 1 Zn px 13 -0.536091 1 Zn px + 68 -0.506938 4 O px 82 -0.506938 5 O px + 96 0.293967 6 O px 110 0.293967 7 O px + 10 0.243689 1 Zn px 39 -0.209073 2 O s + 53 0.209073 3 O s 43 0.119189 2 O px - Vector 42 Occ=0.000000D+00 E=-2.039738D-01 Symmetry=e+ - MO Center= 3.2D-15, 3.1D-15, 3.3D-09, r^2= 4.6D+00 + Vector 42 Occ=0.000000D+00 E=-5.630293D+00 + MO Center= 3.8D-09, 2.7D-09, 8.8D-09, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.379863 2 O py 50 0.379863 3 O py - 39 0.314660 2 O py 53 0.314660 3 O py - 63 0.195975 4 O px 77 0.195975 5 O px - 66 0.162336 4 O px 80 0.162336 5 O px - 64 0.119426 4 O py 78 0.119426 5 O py + 17 1.138288 1 Zn py 14 -0.648957 1 Zn py + 41 -0.386181 2 O py 55 -0.386181 3 O py + 69 -0.372799 4 O py 83 -0.372799 5 O py + 11 0.296147 1 Zn py 95 -0.179255 6 O s + 109 0.179255 7 O s 94 -0.160802 6 O s - Vector 43 Occ=0.000000D+00 E=-2.039738D-01 Symmetry=e+ - MO Center= 3.0D-17, -9.9D-16, 3.3D-09, r^2= 4.6D+00 + Vector 43 Occ=0.000000D+00 E=-5.583150D+00 + MO Center= -5.1D-12, -7.3D-08, -2.6D-11, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.379863 4 O px 77 0.379863 5 O px - 66 0.314660 4 O px 80 0.314660 5 O px - 36 -0.195975 2 O py 50 -0.195975 3 O py - 39 -0.162336 2 O py 53 -0.162336 3 O py - 35 0.119426 2 O px 49 0.119426 3 O px + 98 0.696910 6 O pz 112 -0.696910 7 O pz + 103 -0.144980 6 O d -1 117 -0.144980 7 O d -1 + 33 0.072604 1 Zn d -1 28 -0.051326 1 Zn d -1 + 101 -0.025925 6 O pz 115 0.025925 7 O pz - Vector 44 Occ=0.000000D+00 E=-1.722323D-01 Symmetry=a - MO Center= 3.0D-15, -2.2D-15, 3.6D-09, r^2= 4.6D+00 + Vector 44 Occ=0.000000D+00 E=-5.583015D+00 + MO Center= -1.4D-11, -6.7D-08, -1.2D-11, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.330692 2 O py 50 -0.330692 3 O py - 63 -0.330692 4 O px 77 0.330692 5 O px - 39 0.258637 2 O py 53 -0.258637 3 O py - 66 -0.258637 4 O px 80 0.258637 5 O px + 96 0.696928 6 O px 110 -0.696928 7 O px + 102 -0.144963 6 O d -2 116 -0.144963 7 O d -2 + 32 0.072558 1 Zn d -2 27 -0.051610 1 Zn d -2 + 99 -0.025942 6 O px 113 0.025942 7 O px - Vector 45 Occ=0.000000D+00 E= 4.604152D-02 Symmetry=a - MO Center= 1.5D-15, -1.2D-15, 8.6D-07, r^2= 7.0D+00 + Vector 45 Occ=0.000000D+00 E=-5.543630D+00 + MO Center= 2.5D-10, 8.3D-08, 7.7D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.550545 1 Zn s 34 -0.305457 2 O s - 48 -0.305457 3 O s 62 -0.305457 4 O s - 76 -0.305457 5 O s 90 -0.234935 6 O s - 104 -0.234935 7 O s 3 -0.221121 1 Zn s - 89 -0.142040 6 O s 103 -0.142040 7 O s + 18 0.740321 1 Zn pz 98 -0.621543 6 O pz + 112 -0.621543 7 O pz 15 -0.412709 1 Zn pz + 12 0.187740 1 Zn pz 42 -0.153780 2 O pz + 56 -0.153780 3 O pz 103 0.132377 6 O d -1 + 117 -0.132377 7 O d -1 66 0.121943 4 O s - Vector 46 Occ=0.000000D+00 E= 1.375412D-01 Symmetry=a - MO Center= -1.8D-15, 2.0D-15, -5.9D-08, r^2= 5.1D+00 + Vector 46 Occ=0.000000D+00 E=-5.541573D+00 + MO Center= 2.3D-10, 7.7D-08, 7.1D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.228185 1 Zn s 5 -1.548012 1 Zn s - 3 -0.522015 1 Zn s 38 0.207858 2 O px - 52 -0.207858 3 O px 67 0.207858 4 O py - 81 -0.207858 5 O py 35 0.202906 2 O px - 49 -0.202906 3 O px 64 0.202906 4 O py + 16 0.771642 1 Zn px 96 -0.615878 6 O px + 110 -0.615878 7 O px 13 -0.432092 1 Zn px + 10 0.197556 1 Zn px 68 -0.155698 4 O px + 82 -0.155698 5 O px 102 0.131160 6 O d -2 + 116 -0.131160 7 O d -2 38 -0.124582 2 O s - Vector 47 Occ=0.000000D+00 E= 2.029454D-01 Symmetry=a - MO Center= -4.6D-17, -1.7D-15, -3.2D-07, r^2= 2.5D+00 + Vector 47 Occ=0.000000D+00 E=-4.941696D+00 + MO Center= 9.1D-12, 1.9D-11, -2.0D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.397712 1 Zn pz 11 -0.312196 1 Zn pz - 96 0.272965 6 O pz 110 0.272965 7 O pz - 89 -0.241221 6 O s 103 0.241221 7 O s - 90 -0.210649 6 O s 104 0.210650 7 O s - 93 0.194599 6 O pz 107 0.194599 7 O pz + 66 0.585359 4 O s 80 -0.585353 5 O s + 70 -0.505902 4 O pz 84 -0.505897 5 O pz + 65 0.189692 4 O s 79 -0.189690 5 O s + 76 -0.166382 4 O d 0 90 0.166381 5 O d 0 + 67 -0.134396 4 O s 81 0.134395 5 O s - Vector 48 Occ=0.000000D+00 E= 2.765304D-01 Symmetry=e+ - MO Center= -6.4D-16, -1.9D-15, 3.3D-07, r^2= 2.7D+00 + Vector 48 Occ=0.000000D+00 E=-4.941497D+00 + MO Center= -1.6D-08, 1.7D-11, 2.0D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.233374 1 Zn py 12 -0.934117 1 Zn px - 67 0.312497 4 O py 81 0.312497 5 O py - 62 -0.280929 4 O s 76 0.280929 5 O s - 10 -0.243708 1 Zn py 38 -0.236675 2 O px - 52 -0.236675 3 O px 34 0.212766 2 O s + 66 0.574480 4 O s 80 0.574485 5 O s + 70 -0.506420 4 O pz 84 0.506424 5 O pz + 65 0.184914 4 O s 79 0.184916 5 O s + 67 -0.183568 4 O s 81 -0.183569 5 O s + 34 0.159882 1 Zn d 0 76 -0.160142 4 O d 0 - Vector 49 Occ=0.000000D+00 E= 2.765304D-01 Symmetry=e+ - MO Center= 3.4D-16, -1.5D-15, 3.3D-07, r^2= 2.7D+00 + Vector 49 Occ=0.000000D+00 E=-4.938215D+00 + MO Center= -4.0D-06, 1.9D-11, 1.9D-11, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.233374 1 Zn px 13 0.934117 1 Zn py - 38 0.312497 2 O px 52 0.312497 3 O px - 34 -0.280929 2 O s 48 0.280929 3 O s - 9 -0.243708 1 Zn px 67 0.236675 4 O py - 81 0.236675 5 O py 62 -0.212766 4 O s + 38 0.584879 2 O s 52 -0.584880 3 O s + 40 0.506252 2 O px 54 0.506253 3 O px + 37 0.189574 2 O s 51 -0.189574 3 O s + 50 -0.144003 2 O d 2 64 0.144003 3 O d 2 + 39 -0.134062 2 O s 53 0.134062 3 O s - Vector 50 Occ=0.000000D+00 E= 6.772627D-01 Symmetry=e+ - MO Center= -7.5D-16, -8.5D-15, 7.6D-06, r^2= 4.8D+00 + Vector 50 Occ=0.000000D+00 E=-4.937797D+00 + MO Center= 4.0D-06, 1.9D-11, 3.2D-08, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -0.522471 6 O py 109 0.522467 7 O py - 92 0.478820 6 O py 106 -0.478817 7 O py - 65 0.374960 4 O pz 79 -0.374960 5 O pz - 68 -0.347922 4 O pz 82 0.347922 5 O pz - 16 0.193095 1 Zn d -1 21 -0.169129 1 Zn d -1 + 38 0.576816 2 O s 52 0.576815 3 O s + 40 0.506604 2 O px 54 -0.506603 3 O px + 39 -0.196328 2 O s 53 -0.196328 3 O s + 37 0.185087 2 O s 51 0.185087 3 O s + 36 0.151594 1 Zn d 2 50 -0.138567 2 O d 2 - Vector 51 Occ=0.000000D+00 E= 6.772627D-01 Symmetry=e+ - MO Center= 5.7D-17, -5.1D-16, 7.6D-06, r^2= 4.8D+00 + Vector 51 Occ=0.000000D+00 E=-4.850824D+00 + MO Center= 2.4D-11, -2.0D-06, 2.7D-11, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 -0.522471 6 O px 108 0.522467 7 O px - 91 0.478820 6 O px 105 -0.478817 7 O px - 37 0.374960 2 O pz 51 -0.374960 3 O pz - 40 -0.347922 2 O pz 54 0.347922 3 O pz - 18 -0.193095 1 Zn d 1 23 0.169129 1 Zn d 1 + 94 0.589201 6 O s 108 0.589202 7 O s + 97 0.515911 6 O py 111 -0.515912 7 O py + 93 0.188487 6 O s 95 -0.188749 6 O s + 107 0.188487 7 O s 109 -0.188749 7 O s + 36 -0.145855 1 Zn d 2 106 0.130251 6 O d 2 - Vector 52 Occ=0.000000D+00 E= 7.549297D-01 Symmetry=a - MO Center= 6.9D-17, -1.9D-16, 2.7D-06, r^2= 7.7D+00 + Vector 52 Occ=0.000000D+00 E=-4.849091D+00 + MO Center= 2.4D-11, 2.0D-06, 2.6D-11, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 90 -0.927689 6 O s 104 0.927685 7 O s - 89 0.853986 6 O s 103 -0.853982 7 O s - 93 0.437378 6 O pz 96 -0.438324 6 O pz - 107 0.437379 7 O pz 110 -0.438325 7 O pz - 14 0.229135 1 Zn pz 88 0.160586 6 O s + 94 0.574270 6 O s 108 -0.574269 7 O s + 97 0.516331 6 O py 111 0.516330 7 O py + 93 0.187232 6 O s 107 -0.187232 7 O s + 106 0.131287 6 O d 2 120 -0.131287 7 O d 2 + 95 -0.118110 6 O s 109 0.118110 7 O s - Vector 53 Occ=0.000000D+00 E= 7.679270D-01 Symmetry=a - MO Center= -2.9D-16, 1.0D-16, -5.4D-06, r^2= 7.4D+00 + Vector 53 Occ=0.000000D+00 E=-3.722732D+00 + MO Center= -2.8D-09, -2.3D-08, -1.6D-08, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 90 -0.935963 6 O s 104 -0.935963 7 O s - 89 0.902188 6 O s 103 0.902189 7 O s - 96 -0.344377 6 O pz 110 0.344380 7 O pz - 33 -0.314732 2 O s 47 -0.314732 3 O s - 61 -0.314732 4 O s 75 -0.314732 5 O s + 95 0.966440 6 O s 109 0.966440 7 O s + 94 -0.782705 6 O s 108 -0.782705 7 O s + 67 -0.589895 4 O s 81 -0.589895 5 O s + 100 -0.589479 6 O py 114 0.589479 7 O py + 31 0.531232 1 Zn d 2 39 -0.461360 2 O s - Vector 54 Occ=0.000000D+00 E= 7.803518D-01 Symmetry=b - MO Center= -5.2D-16, -1.5D-14, -5.9D-11, r^2= 4.3D+00 + Vector 54 Occ=0.000000D+00 E=-3.696674D+00 + MO Center= -3.1D-08, -3.4D-10, -6.3D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.466334 2 O py 50 -0.466334 3 O py - 63 0.466334 4 O px 77 -0.466334 5 O px - 39 -0.414100 2 O py 53 0.414100 3 O py - 66 -0.414100 4 O px 80 0.414100 5 O px - 15 0.223304 1 Zn d -2 20 -0.215099 1 Zn d -2 + 39 0.983052 2 O s 53 0.983052 3 O s + 67 -0.917309 4 O s 81 -0.917309 5 O s + 38 -0.750956 2 O s 52 -0.750956 3 O s + 66 0.699206 4 O s 80 0.699206 5 O s + 29 0.581218 1 Zn d 0 43 -0.565376 2 O px - Vector 55 Occ=0.000000D+00 E= 8.401888D-01 Symmetry=e+ - MO Center= -4.1D-17, 3.0D-16, -2.3D-06, r^2= 5.7D+00 + Vector 55 Occ=0.000000D+00 E=-3.673521D+00 + MO Center= -2.4D-10, -4.6D-10, 7.6D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.657748 6 O px 108 0.657749 7 O px - 91 -0.513394 6 O px 105 -0.513395 7 O px - 12 -0.474486 1 Zn px 95 0.461532 6 O py - 109 0.461532 7 O py 92 -0.360241 6 O py - 106 -0.360241 7 O py 13 -0.332940 1 Zn py + 67 1.761902 4 O s 81 -1.761902 5 O s + 18 1.738804 1 Zn pz 66 -1.051070 4 O s + 80 1.051070 5 O s 73 1.000654 4 O pz + 87 1.000654 5 O pz 70 -0.318881 4 O pz + 84 -0.318881 5 O pz 15 -0.303277 1 Zn pz - Vector 56 Occ=0.000000D+00 E= 8.401888D-01 Symmetry=e+ - MO Center= -4.9D-16, 2.4D-16, -2.3D-06, r^2= 5.7D+00 + Vector 56 Occ=0.000000D+00 E=-3.670518D+00 + MO Center= 3.4D-08, -4.1D-10, -4.9D-10, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.657748 6 O py 109 0.657749 7 O py - 92 -0.513394 6 O py 106 -0.513395 7 O py - 13 -0.474486 1 Zn py 94 -0.461532 6 O px - 108 -0.461532 7 O px 91 0.360241 6 O px - 105 0.360241 7 O px 12 0.332940 1 Zn px + 39 -1.760701 2 O s 53 1.760701 3 O s + 16 1.736453 1 Zn px 38 1.050783 2 O s + 52 -1.050783 3 O s 43 0.999942 2 O px + 57 0.999942 3 O px 40 -0.318634 2 O px + 54 -0.318634 3 O px 13 -0.303794 1 Zn px - Vector 57 Occ=0.000000D+00 E= 8.602509D-01 Symmetry=b - MO Center= -3.0D-14, 2.8D-14, 7.1D-07, r^2= 6.9D+00 + Vector 57 Occ=0.000000D+00 E=-3.639003D+00 + MO Center= -1.6D-10, 2.0D-08, -5.2D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.713948 2 O s 47 0.713948 3 O s - 61 -0.713948 4 O s 75 -0.713948 5 O s - 34 -0.695585 2 O s 48 -0.695585 3 O s - 62 0.695585 4 O s 76 0.695585 5 O s - 38 -0.252401 2 O px 52 0.252401 3 O px + 95 -1.529711 6 O s 109 1.529711 7 O s + 17 1.409749 1 Zn py 94 0.986909 6 O s + 108 -0.986909 7 O s 100 0.899873 6 O py + 114 0.899873 7 O py 14 -0.324378 1 Zn py + 97 -0.323911 6 O py 111 -0.323911 7 O py - Vector 58 Occ=0.000000D+00 E= 8.792741D-01 Symmetry=e+ - MO Center= 3.6D-15, -2.9D-14, 4.0D-07, r^2= 7.1D+00 + Vector 58 Occ=0.000000D+00 E=-3.420714D+00 + MO Center= 2.9D-11, 2.2D-09, 1.7D-09, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 -0.890868 4 O s 76 0.890868 5 O s - 61 0.826778 4 O s 75 -0.826778 5 O s - 64 0.468866 4 O py 78 0.468866 5 O py - 67 -0.436228 4 O py 81 -0.436228 5 O py - 13 0.215313 1 Zn py 60 0.157495 4 O s + 4 2.459129 1 Zn s 3 -1.568159 1 Zn s + 39 -1.069222 2 O s 53 -1.069222 3 O s + 67 -1.066671 4 O s 81 -1.066671 5 O s + 2 0.935492 1 Zn s 95 -0.926353 6 O s + 109 -0.926353 7 O s 38 0.651434 2 O s - Vector 59 Occ=0.000000D+00 E= 8.792741D-01 Symmetry=e+ - MO Center= 3.0D-14, 3.4D-15, 4.0D-07, r^2= 7.1D+00 + Vector 59 Occ=0.000000D+00 E=-3.262818D+00 + MO Center= -1.9D-11, -9.2D-10, -1.2D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.890868 2 O s 48 0.890868 3 O s - 33 0.826778 2 O s 47 -0.826778 3 O s - 35 0.468866 2 O px 49 0.468866 3 O px - 38 -0.436228 2 O px 52 -0.436228 3 O px - 12 0.215313 1 Zn px 32 0.157495 2 O s + 33 1.098363 1 Zn d -1 28 -0.428992 1 Zn d -1 + 69 0.165287 4 O py 83 -0.165287 5 O py + 98 -0.153884 6 O pz 112 0.153884 7 O pz + 23 0.080691 1 Zn d -1 75 -0.080948 4 O d -1 + 89 -0.080948 5 O d -1 103 -0.072592 6 O d -1 - Vector 60 Occ=0.000000D+00 E= 9.262284D-01 Symmetry=b - MO Center= 6.3D-15, 8.7D-15, -5.8D-07, r^2= 5.2D+00 + Vector 60 Occ=0.000000D+00 E=-3.260868D+00 + MO Center= -3.4D-10, -9.4D-10, -4.3D-11, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.543180 2 O pz 54 0.543180 3 O pz - 68 -0.543180 4 O pz 82 -0.543180 5 O pz - 37 -0.471438 2 O pz 51 -0.471438 3 O pz - 65 0.471438 4 O pz 79 0.471438 5 O pz + 32 1.098948 1 Zn d -2 27 -0.429737 1 Zn d -2 + 41 -0.164768 2 O py 55 0.164768 3 O py + 96 -0.154085 6 O px 110 0.154085 7 O px + 22 0.081140 1 Zn d -2 46 -0.080404 2 O d -2 + 60 -0.080404 3 O d -2 102 -0.072809 6 O d -2 - Vector 61 Occ=0.000000D+00 E= 9.544437D-01 Symmetry=a - MO Center= 6.9D-15, -3.6D-15, -5.6D-08, r^2= 5.5D+00 + Vector 61 Occ=0.000000D+00 E=-3.228769D+00 + MO Center= -3.4D-10, -2.5D-11, -1.3D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.889379 1 Zn pz 40 -0.610701 2 O pz - 54 -0.610701 3 O pz 68 -0.610701 4 O pz - 82 -0.610701 5 O pz 37 0.456441 2 O pz - 51 0.456441 3 O pz 65 0.456441 4 O pz - 79 0.456441 5 O pz 90 -0.293339 6 O s + 35 1.048403 1 Zn d 1 30 -0.426597 1 Zn d 1 + 42 0.172665 2 O pz 56 -0.172665 3 O pz + 68 -0.173412 4 O px 82 0.173412 5 O px + 77 -0.088106 4 O d 1 91 -0.088106 5 O d 1 + 49 -0.087296 2 O d 1 63 -0.087296 3 O d 1 - Vector 62 Occ=0.000000D+00 E= 9.618558D-01 Symmetry=a - MO Center= -6.1D-17, -2.7D-15, 2.5D-06, r^2= 4.4D+00 + Vector 62 Occ=0.000000D+00 E=-2.786379D+00 + MO Center= -1.6D-09, 4.9D-11, -3.2D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.895320 1 Zn s 96 0.733559 6 O pz - 110 -0.733557 7 O pz 93 -0.542223 6 O pz - 107 0.542221 7 O pz 5 -0.437289 1 Zn s - 33 -0.319810 2 O s 47 -0.319810 3 O s - 61 -0.319810 4 O s 75 -0.319810 5 O s + 72 -0.510953 4 O py 86 -0.510953 5 O py + 44 0.508324 2 O py 58 0.508324 3 O py + 41 -0.312578 2 O py 55 -0.312578 3 O py + 69 0.313884 4 O py 83 0.313884 5 O py + 75 -0.249494 4 O d -1 89 0.249494 5 O d -1 - Vector 63 Occ=0.000000D+00 E= 9.982443D-01 Symmetry=e+ - MO Center= -2.1D-14, 7.1D-15, 3.8D-06, r^2= 5.4D+00 + Vector 63 Occ=0.000000D+00 E=-2.727973D+00 + MO Center= -3.0D-10, -3.2D-09, -5.0D-09, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.608482 2 O py 53 -0.608482 3 O py - 13 0.574028 1 Zn py 66 0.521293 4 O px - 80 0.521293 5 O px 36 0.508606 2 O py - 50 0.508606 3 O py 12 -0.491776 1 Zn px - 63 -0.435728 4 O px 77 -0.435728 5 O px + 71 0.562340 4 O px 85 0.562340 5 O px + 99 -0.453499 6 O px 113 -0.453499 7 O px + 68 -0.334005 4 O px 82 -0.334005 5 O px + 96 0.281646 6 O px 110 0.281646 7 O px + 77 -0.272627 4 O d 1 91 0.272627 5 O d 1 - Vector 64 Occ=0.000000D+00 E= 9.982443D-01 Symmetry=e+ - MO Center= 8.9D-15, 6.3D-15, 3.8D-06, r^2= 5.4D+00 + Vector 64 Occ=0.000000D+00 E=-2.726688D+00 + MO Center= -2.3D-09, -3.1D-09, -3.7D-10, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 -0.608482 4 O px 80 -0.608482 5 O px - 12 0.574028 1 Zn px 39 -0.521293 2 O py - 53 -0.521293 3 O py 63 0.508606 4 O px - 77 0.508606 5 O px 13 0.491776 1 Zn py - 36 0.435728 2 O py 50 0.435728 3 O py + 45 0.561634 2 O pz 59 0.561634 3 O pz + 101 -0.454834 6 O pz 115 -0.454834 7 O pz + 42 -0.333583 2 O pz 56 -0.333583 3 O pz + 98 0.282217 6 O pz 112 0.282217 7 O pz + 49 0.271507 2 O d 1 63 -0.271507 3 O d 1 - Vector 65 Occ=0.000000D+00 E= 1.002998D+00 Symmetry=e+ - MO Center= -7.7D-15, 1.9D-14, -9.6D-06, r^2= 5.6D+00 + Vector 65 Occ=0.000000D+00 E=-2.533331D+00 + MO Center= 1.7D-09, -2.5D-11, 3.8D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.547862 4 O pz 82 -0.547862 5 O pz - 95 -0.470568 6 O py 109 0.470574 7 O py - 65 -0.455808 4 O pz 79 0.455808 5 O pz - 92 0.354955 6 O py 106 -0.354959 7 O py - 40 -0.304136 2 O pz 54 0.304136 3 O pz + 45 0.489291 2 O pz 59 -0.489291 3 O pz + 71 0.491621 4 O px 85 -0.491621 5 O px + 77 -0.323389 4 O d 1 91 -0.323389 5 O d 1 + 49 0.321033 2 O d 1 63 0.321033 3 O d 1 + 42 -0.311020 2 O pz 56 0.311020 3 O pz - Vector 66 Occ=0.000000D+00 E= 1.002998D+00 Symmetry=e+ - MO Center= -4.9D-15, 5.5D-15, -9.6D-06, r^2= 5.6D+00 + Vector 66 Occ=0.000000D+00 E=-2.508113D+00 + MO Center= -2.1D-11, 9.5D-10, 6.9D-10, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.547862 2 O pz 54 -0.547862 3 O pz - 94 -0.470568 6 O px 108 0.470574 7 O px - 37 -0.455808 2 O pz 51 0.455808 3 O pz - 91 0.354955 6 O px 105 -0.354959 7 O px - 68 0.304136 4 O pz 82 -0.304136 5 O pz + 72 0.565281 4 O py 86 -0.565281 5 O py + 101 0.424289 6 O pz 115 -0.424289 7 O pz + 75 0.351312 4 O d -1 89 0.351312 5 O d -1 + 69 -0.335275 4 O py 83 0.335275 5 O py + 98 -0.281709 6 O pz 112 0.281709 7 O pz - Vector 67 Occ=0.000000D+00 E= 1.047068D+00 Symmetry=a - MO Center= -3.0D-15, -2.8D-15, 4.7D-08, r^2= 6.5D+00 + Vector 67 Occ=0.000000D+00 E=-2.505943D+00 + MO Center= 3.0D-10, 7.6D-10, -4.7D-11, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.056564 1 Zn s 5 -0.862341 1 Zn s - 38 0.567807 2 O px 52 -0.567807 3 O px - 67 0.567807 4 O py 81 -0.567807 5 O py - 35 -0.425030 2 O px 49 0.425030 3 O px - 64 -0.425030 4 O py 78 0.425030 5 O py + 44 0.564689 2 O py 58 -0.564689 3 O py + 99 -0.425777 6 O px 113 0.425777 7 O px + 46 -0.349970 2 O d -2 60 -0.349970 3 O d -2 + 41 -0.335044 2 O py 55 0.335044 3 O py + 96 0.282152 6 O px 110 -0.282152 7 O px - Vector 68 Occ=0.000000D+00 E= 1.113169D+00 Symmetry=b - MO Center= 1.9D-15, -3.5D-14, -1.2D-07, r^2= 3.1D+00 + Vector 68 Occ=0.000000D+00 E=-2.480837D+00 + MO Center= -1.5D-09, 4.9D-11, -3.7D-09, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.467944 2 O px 52 -0.467944 3 O px - 67 -0.467944 4 O py 81 0.467944 5 O py - 35 -0.415291 2 O px 49 0.415291 3 O px - 64 0.415291 4 O py 78 -0.415291 5 O py - 33 0.356035 2 O s 47 0.356035 3 O s + 36 2.077585 1 Zn d 2 95 1.739607 6 O s + 109 1.739607 7 O s 34 1.177955 1 Zn d 0 + 39 -0.856813 2 O s 53 -0.856813 3 O s + 67 -0.832266 4 O s 81 -0.832266 5 O s + 94 -0.510225 6 O s 108 -0.510225 7 O s - Vector 69 Occ=0.000000D+00 E= 1.119301D+00 Symmetry=a - MO Center= 3.8D-15, 3.1D-15, 5.6D-10, r^2= 5.5D+00 + Vector 69 Occ=0.000000D+00 E=-2.378886D+00 + MO Center= -2.2D-09, -2.5D-09, -4.8D-09, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.587209 2 O py 53 -0.587209 3 O py - 66 -0.587209 4 O px 80 0.587209 5 O px - 36 -0.489479 2 O py 50 0.489479 3 O py - 63 0.489479 4 O px 77 -0.489479 5 O px + 34 2.020614 1 Zn d 0 67 -1.493791 4 O s + 81 -1.493791 5 O s 39 1.475458 2 O s + 53 1.475458 3 O s 36 -1.137329 1 Zn d 2 + 66 0.416181 4 O s 80 0.416181 5 O s + 38 -0.411372 2 O s 52 -0.411372 3 O s - Vector 70 Occ=0.000000D+00 E= 1.220708D+00 Symmetry=a - MO Center= -6.9D-16, -3.4D-15, 1.2D-06, r^2= 4.3D+00 + Vector 70 Occ=0.000000D+00 E=-2.342919D+00 + MO Center= 8.5D-10, 7.2D-10, 2.8D-09, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.444367 1 Zn pz 90 -1.376648 6 O s - 104 1.376647 7 O s 96 1.049932 6 O pz - 110 1.049931 7 O pz 89 0.910914 6 O s - 103 -0.910914 7 O s 93 -0.492109 6 O pz - 107 -0.492108 7 O pz 11 -0.152725 1 Zn pz + 17 1.145831 1 Zn py 95 -0.811751 6 O s + 109 0.811751 7 O s 44 -0.514173 2 O py + 58 -0.514173 3 O py 72 -0.510805 4 O py + 86 -0.510805 5 O py 94 0.464097 6 O s + 108 -0.464097 7 O s 14 -0.380981 1 Zn py - Vector 71 Occ=0.000000D+00 E= 1.368119D+00 Symmetry=e+ - MO Center= 1.5D-16, -2.4D-14, 3.3D-06, r^2= 1.7D+00 + Vector 71 Occ=0.000000D+00 E=-2.324548D+00 + MO Center= 4.4D-10, 1.2D-09, -1.3D-09, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.022100 1 Zn d -1 16 -0.619059 1 Zn d -1 - 68 -0.274481 4 O pz 82 0.274481 5 O pz - 95 -0.170170 6 O py 109 0.170169 7 O py - 65 0.168151 4 O pz 79 -0.168151 5 O pz - 92 0.101495 6 O py 106 -0.101495 7 O py + 18 1.078732 1 Zn pz 67 0.805870 4 O s + 81 -0.805870 5 O s 101 -0.519739 6 O pz + 115 -0.519739 7 O pz 66 -0.443825 4 O s + 80 0.443825 5 O s 45 -0.430615 2 O pz + 59 -0.430615 3 O pz 15 -0.332093 1 Zn pz - Vector 72 Occ=0.000000D+00 E= 1.368119D+00 Symmetry=e+ - MO Center= 2.1D-16, -1.7D-16, 3.3D-06, r^2= 1.7D+00 + Vector 72 Occ=0.000000D+00 E=-2.323197D+00 + MO Center= -7.3D-10, 1.2D-09, 1.1D-09, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.022100 1 Zn d 1 18 -0.619059 1 Zn d 1 - 40 0.274481 2 O pz 54 -0.274481 3 O pz - 94 0.170170 6 O px 108 -0.170169 7 O px - 37 -0.168151 2 O pz 51 0.168151 3 O pz - 91 -0.101495 6 O px 105 0.101495 7 O px + 16 1.084179 1 Zn px 39 -0.808519 2 O s + 53 0.808519 3 O s 99 -0.521748 6 O px + 113 -0.521748 7 O px 38 0.444621 2 O s + 52 -0.444621 3 O s 71 -0.429939 4 O px + 85 -0.429939 5 O px 13 -0.334992 1 Zn px - Vector 73 Occ=0.000000D+00 E= 1.370053D+00 Symmetry=e+ - MO Center= -4.5D-13, -4.1D-13, -3.6D-06, r^2= 4.0D+00 + Vector 73 Occ=0.000000D+00 E=-2.216934D+00 + MO Center= 1.8D-10, 9.5D-10, -9.2D-08, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.396306 1 Zn py 62 -1.320138 4 O s - 76 1.320138 5 O s 12 0.944897 1 Zn px - 67 0.934642 4 O py 81 0.934642 5 O py - 34 -0.893353 2 O s 48 0.893353 3 O s - 61 0.822152 4 O s 75 -0.822152 5 O s + 74 0.651051 4 O d -2 88 0.651051 5 O d -2 + 32 0.398287 1 Zn d -2 99 -0.298294 6 O px + 113 0.298294 7 O px 44 -0.225575 2 O py + 58 0.225575 3 O py 102 0.143551 6 O d -2 + 116 0.143551 7 O d -2 96 0.131051 6 O px - Vector 74 Occ=0.000000D+00 E= 1.370053D+00 Symmetry=e+ - MO Center= 7.0D-13, -3.8D-13, -3.6D-06, r^2= 4.0D+00 + Vector 74 Occ=0.000000D+00 E=-2.213873D+00 + MO Center= -4.0D-08, 8.7D-10, 3.0D-10, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.396306 1 Zn px 34 -1.320138 2 O s - 48 1.320138 3 O s 13 -0.944897 1 Zn py - 38 0.934642 2 O px 52 0.934642 3 O px - 62 0.893353 4 O s 76 -0.893353 5 O s - 33 0.822152 2 O s 47 -0.822152 3 O s + 47 0.649877 2 O d -1 61 0.649877 3 O d -1 + 33 0.403470 1 Zn d -1 101 -0.301232 6 O pz + 115 0.301232 7 O pz 72 0.226502 4 O py + 86 -0.226502 5 O py 103 0.145648 6 O d -1 + 117 0.145648 7 O d -1 98 0.132325 6 O pz - Vector 75 Occ=0.000000D+00 E= 1.375442D+00 Symmetry=a - MO Center= -2.5D-13, 9.9D-13, -1.2D-06, r^2= 4.6D+00 + Vector 75 Occ=0.000000D+00 E=-2.177258D+00 + MO Center= 4.9D-12, 7.1D-12, 9.1D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.732129 1 Zn s 34 -1.304774 2 O s - 48 -1.304774 3 O s 62 -1.304774 4 O s - 76 -1.304774 5 O s 90 -1.201669 6 O s - 104 -1.201671 7 O s 5 0.968223 1 Zn s - 33 0.788911 2 O s 47 0.788911 3 O s + 74 0.707093 4 O d -2 88 -0.707093 5 O d -2 - Vector 76 Occ=0.000000D+00 E= 1.383191D+00 Symmetry=b - MO Center= 8.8D-15, 1.5D-14, 4.8D-10, r^2= 1.8D+00 + Vector 76 Occ=0.000000D+00 E=-2.175922D+00 + MO Center= 4.0D-13, 6.3D-11, -1.1D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.021930 1 Zn d -2 15 -0.611923 1 Zn d -2 - 39 -0.243428 2 O py 53 0.243428 3 O py - 66 -0.243428 4 O px 80 0.243428 5 O px - 36 0.152724 2 O py 50 -0.152724 3 O py - 63 0.152724 4 O px 77 -0.152724 5 O px + 78 0.702919 4 O d 2 92 -0.702919 5 O d 2 + 49 0.058398 2 O d 1 63 -0.058398 3 O d 1 + 103 0.043058 6 O d -1 117 -0.043058 7 O d -1 + 101 -0.027907 6 O pz 115 -0.027907 7 O pz - Vector 77 Occ=0.000000D+00 E= 1.597054D+00 Symmetry=a - MO Center= -5.9D-16, -6.6D-14, -4.6D-07, r^2= 2.9D+00 + Vector 77 Occ=0.000000D+00 E=-2.173580D+00 + MO Center= 3.9D-08, 5.6D-12, 3.5D-11, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.064754 1 Zn d 0 17 -0.512795 1 Zn d 0 - 34 0.422046 2 O s 48 0.422046 3 O s - 62 0.422046 4 O s 76 0.422046 5 O s - 96 0.385230 6 O pz 110 -0.385230 7 O pz - 90 -0.361029 6 O s 104 -0.361030 7 O s + 47 0.707093 2 O d -1 61 -0.707093 3 O d -1 - Vector 78 Occ=0.000000D+00 E= 1.614474D+00 Symmetry=b - MO Center= -3.5D-15, -1.9D-13, -3.1D-08, r^2= 2.8D+00 + Vector 78 Occ=0.000000D+00 E=-2.172315D+00 + MO Center= -5.3D-09, 5.9D-11, 7.7D-12, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.085813 1 Zn d 2 19 -0.515612 1 Zn d 2 - 34 -0.488940 2 O s 48 -0.488940 3 O s - 62 0.488940 4 O s 76 0.488940 5 O s - 38 0.422542 2 O px 52 -0.422542 3 O px - 67 -0.422542 4 O py 81 0.422542 5 O py + 48 0.606125 2 O d 0 62 -0.606125 3 O d 0 + 50 0.355952 2 O d 2 64 -0.355952 3 O d 2 + 77 0.059016 4 O d 1 91 -0.059016 5 O d 1 + 102 -0.043004 6 O d -2 116 0.043004 7 O d -2 + 99 0.027347 6 O px 113 0.027347 7 O px - Vector 79 Occ=0.000000D+00 E= 2.418587D+00 Symmetry=b - MO Center= 8.8D-17, 5.7D-17, 2.0D-02, r^2= 4.8D+00 + Vector 79 Occ=0.000000D+00 E=-2.115579D+00 + MO Center= 8.0D-09, -2.3D-08, 1.7D-08, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.710513 6 O d -2 111 -0.703684 7 O d -2 + 34 0.640488 1 Zn d 0 39 0.472755 2 O s + 53 0.472755 3 O s 67 -0.465508 4 O s + 81 -0.465508 5 O s 104 0.406997 6 O d 0 + 118 0.406997 7 O d 0 36 -0.383826 1 Zn d 2 + 78 0.359208 4 O d 2 92 0.359208 5 O d 2 - Vector 80 Occ=0.000000D+00 E= 2.418804D+00 Symmetry=b - MO Center= 9.3D-17, -2.1D-16, -2.0D-02, r^2= 4.8D+00 + Vector 80 Occ=0.000000D+00 E=-2.107820D+00 + MO Center= -2.1D-10, -3.7D-08, -4.7D-10, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.710404 7 O d -2 97 0.703574 6 O d -2 + 35 0.702667 1 Zn d 1 105 0.563464 6 O d 1 + 119 0.563464 7 O d 1 45 0.360699 2 O pz + 59 -0.360699 3 O pz 71 -0.357425 4 O px + 85 0.357425 5 O px 49 0.252958 2 O d 1 + 63 0.252958 3 O d 1 77 0.252755 4 O d 1 - Vector 81 Occ=0.000000D+00 E= 2.420142D+00 Symmetry=b - MO Center= 1.7D-17, 5.4D-17, 2.3D-02, r^2= 4.8D+00 + Vector 81 Occ=0.000000D+00 E=-2.035639D+00 + MO Center= -3.2D-11, 2.3D-08, -7.4D-11, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.710894 6 O d 2 115 -0.703126 7 O d 2 + 104 0.608000 6 O d 0 118 -0.608000 7 O d 0 + 106 -0.350349 6 O d 2 120 0.350349 7 O d 2 + 75 -0.059980 4 O d -1 89 0.059980 5 O d -1 + 46 -0.058925 2 O d -2 60 0.058925 3 O d -2 - Vector 82 Occ=0.000000D+00 E= 2.420333D+00 Symmetry=b - MO Center= -5.0D-16, -4.0D-16, -2.3D-02, r^2= 4.8D+00 + Vector 82 Occ=0.000000D+00 E=-2.034571D+00 + MO Center= 3.8D-12, 2.5D-08, 9.2D-12, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 0.710632 7 O d 2 101 0.702861 6 O d 2 + 105 0.707107 6 O d 1 119 -0.707107 7 O d 1 - Vector 83 Occ=0.000000D+00 E= 2.441752D+00 Symmetry=e+ - MO Center= -8.1D-15, -1.1D-14, 3.1D-05, r^2= 4.8D+00 + Vector 83 Occ=0.000000D+00 E=-1.948678D+00 + MO Center= -2.4D-08, -1.1D-09, -1.4D-07, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.653912 6 O d 1 114 0.653902 7 O d 1 - 98 -0.236212 6 O d -1 112 -0.236208 7 O d -1 - 44 -0.110792 2 O d 1 58 -0.110792 3 O d 1 - 23 0.104116 1 Zn d 1 18 -0.054037 1 Zn d 1 - 70 0.040021 4 O d -1 84 0.040021 5 O d -1 + 5 0.672831 1 Zn s 4 0.556724 1 Zn s + 3 -0.550639 1 Zn s 76 -0.527845 4 O d 0 + 90 -0.527845 5 O d 0 67 -0.350528 4 O s + 81 -0.350528 5 O s 50 -0.345438 2 O d 2 + 64 -0.345438 3 O d 2 95 -0.344996 6 O s - Vector 84 Occ=0.000000D+00 E= 2.441752D+00 Symmetry=e+ - MO Center= 1.3D-15, -7.6D-14, 3.1D-05, r^2= 4.8D+00 + Vector 84 Occ=0.000000D+00 E=-1.941935D+00 + MO Center= -2.5D-08, 1.1D-08, -4.5D-08, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.653912 6 O d -1 112 0.653902 7 O d -1 - 100 0.236212 6 O d 1 114 0.236208 7 O d 1 - 70 -0.110792 4 O d -1 84 -0.110792 5 O d -1 - 21 0.104116 1 Zn d -1 16 -0.054037 1 Zn d -1 - 44 -0.040021 2 O d 1 58 -0.040021 3 O d 1 + 35 0.519308 1 Zn d 1 77 0.418129 4 O d 1 + 91 0.418129 5 O d 1 49 0.415247 2 O d 1 + 63 0.415247 3 O d 1 105 -0.376351 6 O d 1 + 119 -0.376351 7 O d 1 45 0.124847 2 O pz + 59 -0.124847 3 O pz 71 -0.118288 4 O px - Vector 85 Occ=0.000000D+00 E= 2.447345D+00 Symmetry=e+ - MO Center= -5.9D-16, -3.7D-14, -3.1D-05, r^2= 4.8D+00 + Vector 85 Occ=0.000000D+00 E=-1.935256D+00 + MO Center= 2.2D-08, -1.9D-08, -3.3D-07, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.526808 6 O d -1 112 -0.526817 7 O d -1 - 100 0.422286 6 O d 1 114 -0.422293 7 O d 1 - 13 0.154417 1 Zn py 12 -0.123780 1 Zn px - 73 -0.110754 4 O d 2 87 0.110754 5 O d 2 - 62 -0.093658 4 O s 76 0.093658 5 O s + 18 0.832623 1 Zn pz 76 0.575030 4 O d 0 + 90 -0.575030 5 O d 0 67 0.378396 4 O s + 81 -0.378396 5 O s 73 0.328016 4 O pz + 87 0.328016 5 O pz 49 -0.320748 2 O d 1 + 63 0.320748 3 O d 1 15 -0.243858 1 Zn pz - Vector 86 Occ=0.000000D+00 E= 2.447345D+00 Symmetry=e+ - MO Center= -5.3D-15, -3.9D-14, -3.1D-05, r^2= 4.8D+00 + Vector 86 Occ=0.000000D+00 E=-1.932946D+00 + MO Center= -3.9D-05, -1.9D-08, 3.9D-08, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.526808 6 O d 1 114 -0.526817 7 O d 1 - 98 -0.422286 6 O d -1 112 0.422293 7 O d -1 - 12 -0.154417 1 Zn px 13 -0.123780 1 Zn py - 45 -0.110754 2 O d 2 59 0.110754 3 O d 2 - 34 0.093658 2 O s 48 -0.093658 3 O s + 16 0.822270 1 Zn px 50 -0.498306 2 O d 2 + 64 0.498320 3 O d 2 39 -0.375923 2 O s + 53 0.375927 3 O s 77 0.328634 4 O d 1 + 91 -0.328634 5 O d 1 43 0.325776 2 O px + 57 0.325781 3 O px 48 0.281142 2 O d 0 - Vector 87 Occ=0.000000D+00 E= 2.479689D+00 Symmetry=a - MO Center= -2.4D-14, -2.7D-13, -4.0D-06, r^2= 4.7D+00 + Vector 87 Occ=0.000000D+00 E=-1.932927D+00 + MO Center= 3.9D-05, 6.0D-10, 4.6D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.614065 6 O d 0 113 -0.614066 7 O d 0 - 14 -0.263849 1 Zn pz 44 -0.248272 2 O d 1 - 58 0.248272 3 O d 1 70 0.248272 4 O d -1 - 84 -0.248272 5 O d -1 90 0.188545 6 O s - 104 -0.188546 7 O s 96 -0.143251 6 O pz + 50 0.447195 2 O d 2 64 0.447180 3 O d 2 + 76 -0.424250 4 O d 0 90 -0.424251 5 O d 0 + 48 -0.297033 2 O d 0 62 -0.297024 3 O d 0 + 29 0.198497 1 Zn d 0 40 0.192697 2 O px + 54 -0.192690 3 O px 43 -0.180293 2 O px - Vector 88 Occ=0.000000D+00 E= 2.566540D+00 Symmetry=b - MO Center= -3.3D-13, -3.5D-12, -9.1D-09, r^2= 4.4D+00 + Vector 88 Occ=0.000000D+00 E=-1.923202D+00 + MO Center= 5.4D-10, 1.6D-08, -3.5D-08, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.499978 2 O d 1 58 -0.499978 3 O d 1 - 70 0.499978 4 O d -1 84 -0.499978 5 O d -1 + 33 0.670327 1 Zn d -1 75 0.506102 4 O d -1 + 89 0.506102 5 O d -1 103 0.413845 6 O d -1 + 117 0.413845 7 O d -1 101 -0.324908 6 O pz + 115 0.324908 7 O pz 47 -0.210332 2 O d -1 + 61 -0.210332 3 O d -1 98 0.166483 6 O pz - Vector 89 Occ=0.000000D+00 E= 2.586718D+00 Symmetry=e+ - MO Center= -2.8D-13, -1.3D-11, -1.7D-08, r^2= 4.4D+00 + Vector 89 Occ=0.000000D+00 E=-1.921332D+00 + MO Center= -1.3D-08, 1.6D-08, 1.2D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.592317 4 O d 0 85 -0.592317 5 O d 0 - 41 -0.379959 2 O d -2 55 0.379959 3 O d -2 - 13 0.117411 1 Zn py 62 -0.095277 4 O s - 76 0.095277 5 O s 67 0.070830 4 O py - 81 0.070830 5 O py 98 0.049776 6 O d -1 + 32 0.675521 1 Zn d -2 46 0.505890 2 O d -2 + 60 0.505890 3 O d -2 102 0.416317 6 O d -2 + 116 0.416317 7 O d -2 99 -0.324821 6 O px + 113 0.324821 7 O px 74 -0.207611 4 O d -2 + 88 -0.207611 5 O d -2 96 0.166382 6 O px - Vector 90 Occ=0.000000D+00 E= 2.586718D+00 Symmetry=e+ - MO Center= -1.1D-12, -2.5D-12, -1.7D-08, r^2= 4.4D+00 + Vector 90 Occ=0.000000D+00 E=-1.906697D+00 + MO Center= 3.4D-09, -2.7D-08, 3.8D-09, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.592317 2 O d 0 57 -0.592317 3 O d 0 - 69 -0.379959 4 O d -2 83 0.379959 5 O d -2 - 12 0.117411 1 Zn px 34 -0.095277 2 O s - 48 0.095277 3 O s 38 0.070830 2 O px - 52 0.070830 3 O px 100 -0.049776 6 O d 1 + 106 0.548251 6 O d 2 120 0.548251 7 O d 2 + 36 -0.436943 1 Zn d 2 5 0.402101 1 Zn s + 95 -0.354073 6 O s 109 -0.354073 7 O s + 104 0.312368 6 O d 0 118 0.312368 7 O d 0 + 100 0.254157 6 O py 114 -0.254157 7 O py - Vector 91 Occ=0.000000D+00 E= 2.592483D+00 Symmetry=e+ - MO Center= 1.2D-12, -6.7D-10, -2.1D-08, r^2= 4.4D+00 + Vector 91 Occ=0.000000D+00 E=-1.895724D+00 + MO Center= 7.2D-09, 2.5D-08, 2.3D-08, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.683991 4 O d 1 86 0.683991 5 O d 1 - 44 0.178135 2 O d 1 58 0.178135 3 O d 1 - 23 0.031504 1 Zn d 1 + 106 0.414326 6 O d 2 120 -0.414326 7 O d 2 + 17 0.400118 1 Zn py 75 -0.363810 4 O d -1 + 89 0.363810 5 O d -1 46 0.351849 2 O d -2 + 60 -0.351849 3 O d -2 104 0.236641 6 O d 0 + 118 -0.236641 7 O d 0 95 -0.211771 6 O s - Vector 92 Occ=0.000000D+00 E= 2.592483D+00 Symmetry=e+ - MO Center= -6.0D-11, 2.7D-13, -2.1D-08, r^2= 4.4D+00 + Vector 92 Occ=0.000000D+00 E=-1.813963D+00 + MO Center= 8.4D-10, -1.3D-10, 2.4D-09, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.683991 2 O d -1 56 0.683991 3 O d -1 - 70 0.178135 4 O d -1 84 0.178135 5 O d -1 - 21 0.031504 1 Zn d -1 + 75 0.417549 4 O d -1 89 -0.417549 5 O d -1 + 46 0.411132 2 O d -2 60 -0.411132 3 O d -2 + 72 -0.317466 4 O py 86 -0.317466 5 O py + 44 0.287575 2 O py 58 0.287575 3 O py + 104 0.082806 6 O d 0 118 -0.082806 7 O d 0 - Vector 93 Occ=0.000000D+00 E= 2.592812D+00 Symmetry=b - MO Center= 4.1D-11, 4.7D-10, -2.6D-09, r^2= 4.4D+00 + Vector 93 Occ=0.000000D+00 E=-1.808748D+00 + MO Center= 1.2D-09, 1.3D-10, -1.6D-08, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.500000 2 O d -1 56 -0.500000 3 O d -1 - 72 -0.500000 4 O d 1 86 0.500000 5 O d 1 + 77 0.502724 4 O d 1 91 -0.502724 5 O d 1 + 71 0.495298 4 O px 85 0.495298 5 O px + 16 -0.409557 1 Zn px 50 0.165521 2 O d 2 + 64 -0.165521 3 O d 2 48 -0.150444 2 O d 0 + 62 0.150444 3 O d 0 13 0.119280 1 Zn px - Vector 94 Occ=0.000000D+00 E= 2.593281D+00 Symmetry=a - MO Center= 1.8D-11, 2.0D-10, 2.1D-10, r^2= 4.4D+00 + Vector 94 Occ=0.000000D+00 E=-1.806763D+00 + MO Center= -7.3D-09, 1.2D-10, 2.6D-09, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.500000 2 O d -1 56 -0.500000 3 O d -1 - 72 0.500000 4 O d 1 86 -0.500000 5 O d 1 + 49 -0.508804 2 O d 1 63 0.508804 3 O d 1 + 45 0.492082 2 O pz 59 0.492082 3 O pz + 18 -0.394812 1 Zn pz 76 -0.208731 4 O d 0 + 90 0.208731 5 O d 0 42 -0.115598 2 O pz + 56 -0.115598 3 O pz 15 0.114652 1 Zn pz - Vector 95 Occ=0.000000D+00 E= 2.598031D+00 Symmetry=a - MO Center= 3.3D-13, 4.1D-12, 8.5D-08, r^2= 4.4D+00 + Vector 95 Occ=0.000000D+00 E=-1.787909D+00 + MO Center= 1.6D-10, 2.0D-09, -1.6D-09, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.462352 2 O d 0 57 0.462352 3 O d 0 - 71 0.462352 4 O d 0 85 0.462352 5 O d 0 - 4 0.236810 1 Zn s 45 0.167366 2 O d 2 - 59 0.167366 3 O d 2 73 -0.167366 4 O d 2 - 87 -0.167366 5 O d 2 99 -0.128353 6 O d 0 + 17 0.603598 1 Zn py 106 0.392747 6 O d 2 + 120 -0.392747 7 O d 2 44 -0.386154 2 O py + 58 -0.386154 3 O py 72 -0.362682 4 O py + 86 -0.362682 5 O py 46 -0.244308 2 O d -2 + 60 0.244308 3 O d -2 104 0.223373 6 O d 0 - Vector 96 Occ=0.000000D+00 E= 2.601786D+00 Symmetry=b - MO Center= -3.4D-14, -8.2D-13, 1.8D-11, r^2= 4.4D+00 + Vector 96 Occ=0.000000D+00 E=-1.733856D+00 + MO Center= 1.0D-08, 1.9D-11, 2.3D-08, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.439279 2 O d 0 57 0.439279 3 O d 0 - 71 -0.439279 4 O d 0 85 -0.439279 5 O d 0 - 45 0.238146 2 O d 2 59 0.238146 3 O d 2 - 73 0.238146 4 O d 2 87 0.238146 5 O d 2 - 24 0.050072 1 Zn d 2 34 -0.033422 2 O s + 71 0.417838 4 O px 85 -0.417838 5 O px + 45 0.411352 2 O pz 59 -0.411352 3 O pz + 49 -0.368253 2 O d 1 63 -0.368253 3 O d 1 + 77 0.362968 4 O d 1 91 0.362968 5 O d 1 + 68 -0.117369 4 O px 82 0.117369 5 O px - Vector 97 Occ=0.000000D+00 E= 2.611057D+00 Symmetry=a - MO Center= -1.3D-12, -1.6D-11, -4.4D-09, r^2= 4.4D+00 + Vector 97 Occ=0.000000D+00 E=-1.730645D+00 + MO Center= 1.2D-10, -7.0D-08, 2.6D-10, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.499889 2 O d -2 55 0.499889 3 O d -2 - 69 -0.499889 4 O d -2 83 -0.499889 5 O d -2 - 39 -0.027471 2 O py 53 0.027471 3 O py - 66 0.027471 4 O px 80 -0.027471 5 O px + 103 0.564921 6 O d -1 117 -0.564921 7 O d -1 + 101 0.438598 6 O pz 115 0.438598 7 O pz + 18 -0.259148 1 Zn pz 21 0.123517 1 Zn pz + 76 -0.118915 4 O d 0 90 0.118915 5 O d 0 + 98 -0.093727 6 O pz 112 -0.093727 7 O pz - Vector 98 Occ=0.000000D+00 E= 2.612404D+00 Symmetry=e+ - MO Center= -5.6D-13, 2.5D-12, -7.7D-08, r^2= 4.3D+00 + Vector 98 Occ=0.000000D+00 E=-1.730350D+00 + MO Center= 7.8D-11, -6.8D-08, 1.5D-10, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.659333 4 O d -1 84 0.659333 5 O d -1 - 21 0.205314 1 Zn d -1 42 -0.175686 2 O d -1 - 56 -0.175686 3 O d -1 44 -0.121373 2 O d 1 - 58 -0.121373 3 O d 1 98 0.109499 6 O d -1 - 112 0.109499 7 O d -1 16 -0.102719 1 Zn d -1 + 102 0.564035 6 O d -2 116 -0.564035 7 O d -2 + 99 0.439472 6 O px 113 0.439472 7 O px + 16 -0.262979 1 Zn px 19 0.123843 1 Zn px + 50 0.119803 2 O d 2 64 -0.119803 3 O d 2 + 96 -0.094219 6 O px 110 -0.094219 7 O px - Vector 99 Occ=0.000000D+00 E= 2.612404D+00 Symmetry=e+ - MO Center= 9.1D-13, 1.2D-12, -7.7D-08, r^2= 4.3D+00 + Vector 99 Occ=0.000000D+00 E=-1.699018D+00 + MO Center= 1.4D-11, 7.2D-08, 1.1D-08, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.659333 2 O d 1 58 0.659333 3 O d 1 - 23 0.205314 1 Zn d 1 72 -0.175686 4 O d 1 - 86 -0.175686 5 O d 1 70 0.121373 4 O d -1 - 84 0.121373 5 O d -1 100 0.109499 6 O d 1 - 114 0.109499 7 O d 1 18 -0.102719 1 Zn d 1 + 72 0.467590 4 O py 86 -0.467590 5 O py + 103 0.464725 6 O d -1 117 0.464725 7 O d -1 + 101 0.291479 6 O pz 115 -0.291479 7 O pz + 75 -0.287670 4 O d -1 89 -0.287670 5 O d -1 + 33 0.218317 1 Zn d -1 69 -0.134134 4 O py - Vector 100 Occ=0.000000D+00 E= 2.614550D+00 Symmetry=e+ - MO Center= 3.1D-12, 1.7D-11, 8.3D-08, r^2= 4.4D+00 + Vector 100 Occ=0.000000D+00 E=-1.697931D+00 + MO Center= 4.9D-09, 7.0D-08, 2.8D-11, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.472630 2 O d 2 59 -0.472630 3 O d 2 - 69 0.427437 4 O d -2 83 -0.427437 5 O d -2 - 43 0.296040 2 O d 0 57 -0.296040 3 O d 0 - 73 0.051558 4 O d 2 87 -0.051558 5 O d 2 - 41 -0.046628 2 O d -2 55 0.046628 3 O d -2 + 44 0.464689 2 O py 58 -0.464689 3 O py + 102 -0.462728 6 O d -2 116 -0.462728 7 O d -2 + 99 -0.295127 6 O px 113 0.295127 7 O px + 46 0.290453 2 O d -2 60 0.290453 3 O d -2 + 32 -0.211291 1 Zn d -2 41 -0.133065 2 O py - Vector 101 Occ=0.000000D+00 E= 2.614550D+00 Symmetry=e+ - MO Center= -9.7D-13, 8.8D-12, 8.3D-08, r^2= 4.4D+00 + Vector 101 Occ=0.000000D+00 E=-1.627667D+00 + MO Center= 6.6D-10, 8.8D-10, 1.5D-09, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.472630 4 O d 2 87 -0.472630 5 O d 2 - 41 -0.427437 2 O d -2 55 0.427437 3 O d -2 - 71 -0.296040 4 O d 0 85 0.296040 5 O d 0 - 45 -0.051558 2 O d 2 59 0.051558 3 O d 2 - 69 -0.046628 4 O d -2 83 0.046628 5 O d -2 + 36 2.679059 1 Zn d 2 95 2.293825 6 O s + 109 2.293825 7 O s 34 1.512546 1 Zn d 0 + 39 -1.035308 2 O s 53 -1.035308 3 O s + 67 -0.998017 4 O s 81 -0.998017 5 O s + 94 -0.700127 6 O s 108 -0.700127 7 O s - Vector 102 Occ=0.000000D+00 E= 2.642560D+00 Symmetry=a - MO Center= 3.6D-14, 4.2D-13, 2.2D-06, r^2= 4.3D+00 + Vector 102 Occ=0.000000D+00 E=-1.571077D+00 + MO Center= 2.3D-10, 2.6D-09, 4.9D-10, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.779613 1 Zn s 99 -0.632154 6 O d 0 - 113 -0.632153 7 O d 0 22 0.337609 1 Zn d 0 - 90 -0.329547 6 O s 104 -0.329548 7 O s - 96 0.284035 6 O pz 110 -0.284035 7 O pz - 45 -0.208000 2 O d 2 59 -0.208000 3 O d 2 + 34 2.782632 1 Zn d 0 67 -2.014981 4 O s + 81 -2.014981 5 O s 39 1.994563 2 O s + 53 1.994563 3 O s 36 -1.574162 1 Zn d 2 + 66 0.555255 4 O s 80 0.555255 5 O s + 38 -0.549827 2 O s 52 -0.549827 3 O s - Vector 103 Occ=0.000000D+00 E= 2.681901D+00 Symmetry=b - MO Center= 1.0D-13, 1.0D-12, -4.3D-09, r^2= 4.3D+00 + Vector 103 Occ=0.000000D+00 E=-1.460426D+00 + MO Center= 1.1D-10, 2.3D-09, 1.4D-09, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.495731 2 O d -2 55 0.495731 3 O d -2 - 69 0.495731 4 O d -2 83 0.495731 5 O d -2 - 20 0.257926 1 Zn d -2 15 -0.127857 1 Zn d -2 + 33 1.534761 1 Zn d -1 101 -0.944202 6 O pz + 115 0.944202 7 O pz 72 0.929658 4 O py + 86 -0.929658 5 O py 98 0.274603 6 O pz + 112 -0.274603 7 O pz 69 -0.254175 4 O py + 83 0.254175 5 O py 47 -0.181316 2 O d -1 - Vector 104 Occ=0.000000D+00 E= 2.742638D+00 Symmetry=a - MO Center= 7.7D-14, 8.8D-13, 1.7D-06, r^2= 4.3D+00 + Vector 104 Occ=0.000000D+00 E=-1.459889D+00 + MO Center= 6.3D-10, 2.4D-09, 2.4D-10, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.791208 1 Zn pz 90 -0.480740 6 O s - 104 0.480739 7 O s 44 -0.439848 2 O d 1 - 58 0.439848 3 O d 1 70 0.439848 4 O d -1 - 84 -0.439848 5 O d -1 99 -0.361842 6 O d 0 - 113 0.361841 7 O d 0 96 0.341535 6 O pz + 32 1.534874 1 Zn d -2 99 -0.943366 6 O px + 113 0.943366 7 O px 44 -0.930909 2 O py + 58 0.930909 3 O py 96 0.274313 6 O px + 110 -0.274313 7 O px 41 0.254580 2 O py + 55 -0.254580 3 O py 27 -0.180424 1 Zn d -2 - Vector 105 Occ=0.000000D+00 E= 2.824342D+00 Symmetry=e+ - MO Center= 7.6D-14, -9.9D-13, -5.2D-08, r^2= 4.2D+00 + Vector 105 Occ=0.000000D+00 E=-1.452158D+00 + MO Center= 6.2D-10, 4.0D-10, 1.4D-09, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.984151 1 Zn py 62 -0.652660 4 O s - 76 0.652660 5 O s 73 0.510021 4 O d 2 - 87 -0.510021 5 O d 2 67 0.437336 4 O py - 81 0.437336 5 O py 41 0.405873 2 O d -2 - 55 -0.405873 3 O d -2 61 0.309515 4 O s + 35 1.663705 1 Zn d 1 45 0.972386 2 O pz + 59 -0.972386 3 O pz 71 -0.970436 4 O px + 85 0.970436 5 O px 42 -0.262594 2 O pz + 56 0.262594 3 O pz 68 0.261925 4 O px + 82 -0.261925 5 O px 105 -0.206284 6 O d 1 - Vector 106 Occ=0.000000D+00 E= 2.824342D+00 Symmetry=e+ - MO Center= -1.6D-13, 5.7D-13, -5.2D-08, r^2= 4.2D+00 + Vector 106 Occ=0.000000D+00 E=-1.220084D+00 + MO Center= -4.5D-10, -9.9D-10, -1.1D-09, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.984151 1 Zn px 34 -0.652660 2 O s - 48 0.652660 3 O s 45 -0.510021 2 O d 2 - 59 0.510021 3 O d 2 38 0.437336 2 O px - 52 0.437336 3 O px 69 0.405873 4 O d -2 - 83 -0.405873 5 O d -2 33 0.309515 2 O s + 5 3.581879 1 Zn s 39 -1.355658 2 O s + 53 -1.355658 3 O s 67 -1.350851 4 O s + 81 -1.350851 5 O s 4 -0.963216 1 Zn s + 95 -0.687296 6 O s 109 -0.687296 7 O s + 38 0.535715 2 O s 52 0.535715 3 O s - Vector 107 Occ=0.000000D+00 E= 2.904960D+00 Symmetry=a - MO Center= 1.2D-13, 9.9D-13, 3.1D-07, r^2= 3.9D+00 + Vector 107 Occ=0.000000D+00 E=-4.807141D-01 + MO Center= 1.7D-10, 1.2D-09, 3.5D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.726268 1 Zn s 22 -0.601173 1 Zn d 0 - 45 -0.419918 2 O d 2 59 -0.419918 3 O d 2 - 73 0.419918 4 O d 2 87 0.419918 5 O d 2 - 34 -0.331123 2 O s 48 -0.331123 3 O s - 62 -0.331123 4 O s 76 -0.331123 5 O s + 20 1.886443 1 Zn py 95 -1.100787 6 O s + 109 1.100787 7 O s 94 0.424925 6 O s + 108 -0.424925 7 O s 44 -0.415556 2 O py + 58 -0.415556 3 O py 72 -0.415428 4 O py + 86 -0.415428 5 O py 41 0.118869 2 O py - Vector 108 Occ=0.000000D+00 E= 3.019861D+00 Symmetry=b - MO Center= 5.1D-14, 4.0D-13, -4.8D-09, r^2= 3.7D+00 + Vector 108 Occ=0.000000D+00 E=-4.067567D-01 + MO Center= 1.6D-10, 3.3D-10, 1.1D-09, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.752778 1 Zn d 2 45 -0.425000 2 O d 2 - 59 -0.425000 3 O d 2 73 -0.425000 4 O d 2 - 87 -0.425000 5 O d 2 19 -0.300645 1 Zn d 2 - 34 -0.269923 2 O s 48 -0.269923 3 O s - 62 0.269923 4 O s 76 0.269923 5 O s + 21 1.872751 1 Zn pz 67 1.098650 4 O s + 81 -1.098650 5 O s 66 -0.421449 4 O s + 80 0.421449 5 O s 101 -0.407654 6 O pz + 115 -0.407654 7 O pz 45 -0.399275 2 O pz + 59 -0.399275 3 O pz 98 0.120813 6 O pz - Vector 109 Occ=0.000000D+00 E= 6.456048D+00 Symmetry=e+ - MO Center= 7.5D-17, 1.1D-16, 1.7D-09, r^2= 2.4D-01 + Vector 109 Occ=0.000000D+00 E=-4.064310D-01 + MO Center= 4.8D-10, 3.5D-10, 3.4D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.784622 1 Zn f -1 25 -0.419607 1 Zn f -3 - 29 -0.402564 1 Zn f 1 31 -0.215287 1 Zn f 3 - 13 -0.027830 1 Zn py + 19 1.872843 1 Zn px 39 -1.098837 2 O s + 53 1.098837 3 O s 38 0.421636 2 O s + 52 -0.421636 3 O s 99 -0.407580 6 O px + 113 -0.407580 7 O px 71 -0.399086 4 O px + 85 -0.399086 5 O px 96 0.120782 6 O px - Vector 110 Occ=0.000000D+00 E= 6.456048D+00 Symmetry=e+ - MO Center= -7.3D-18, 4.9D-17, 1.7D-09, r^2= 2.4D-01 + Vector 110 Occ=0.000000D+00 E=-2.127043D-01 + MO Center= -1.5D-10, -6.6D-08, -3.9D-10, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.784622 1 Zn f 1 31 0.419607 1 Zn f 3 - 27 0.402564 1 Zn f -1 25 -0.215287 1 Zn f -3 - 12 0.027830 1 Zn px + 100 0.759741 6 O py 114 -0.759741 7 O py + 95 0.439711 6 O s 109 0.439711 7 O s + 94 -0.411004 6 O s 108 -0.411004 7 O s + 4 0.324951 1 Zn s 97 -0.287360 6 O py + 111 0.287360 7 O py 3 -0.177038 1 Zn s - Vector 111 Occ=0.000000D+00 E= 6.457746D+00 Symmetry=b - MO Center= 4.9D-17, 1.1D-16, 3.3D-10, r^2= 2.4D-01 + Vector 111 Occ=0.000000D+00 E=-1.666719D-01 + MO Center= 2.0D-11, 6.5D-08, 4.5D-11, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.000000 1 Zn f -2 + 100 0.861102 6 O py 114 0.861102 7 O py + 17 0.699928 1 Zn py 95 0.553168 6 O s + 109 -0.553168 7 O s 94 -0.456507 6 O s + 108 0.456507 7 O s 20 -0.351575 1 Zn py + 97 -0.304434 6 O py 111 -0.304434 7 O py - Vector 112 Occ=0.000000D+00 E= 6.463304D+00 Symmetry=b - MO Center= 4.3D-17, 6.3D-17, 2.2D-10, r^2= 2.4D-01 + Vector 112 Occ=0.000000D+00 E=-8.255252D-02 + MO Center= -9.5D-09, 3.7D-11, -2.5D-08, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.000053 1 Zn f 2 + 73 0.570957 4 O pz 87 -0.570957 5 O pz + 43 0.563563 2 O px 57 -0.563563 3 O px + 67 -0.284682 4 O s 81 -0.284682 5 O s + 39 0.281578 2 O s 53 0.281578 3 O s + 66 0.274471 4 O s 80 0.274471 5 O s - Vector 113 Occ=0.000000D+00 E= 6.464031D+00 Symmetry=a - MO Center= 1.1D-17, 4.5D-17, 2.7D-09, r^2= 2.5D-01 + Vector 113 Occ=0.000000D+00 E=-2.424444D-02 + MO Center= 3.2D-11, 4.9D-11, -1.9D-08, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.000375 1 Zn f 0 14 0.093645 1 Zn pz - 90 -0.075764 6 O s 104 0.075764 7 O s - 96 0.061575 6 O pz 110 0.061575 7 O pz - 89 0.042853 6 O s 103 -0.042853 7 O s + 73 0.934308 4 O pz 87 0.934308 5 O pz + 18 0.835122 1 Zn pz 67 -0.425408 4 O s + 81 0.425408 5 O s 66 0.406927 4 O s + 80 -0.406927 5 O s 21 -0.339988 1 Zn pz + 70 -0.313266 4 O pz 84 -0.313266 5 O pz - Vector 114 Occ=0.000000D+00 E= 6.485598D+00 Symmetry=e+ - MO Center= 4.1D-18, 3.3D-17, 5.2D-10, r^2= 2.6D-01 + Vector 114 Occ=0.000000D+00 E=-2.297829D-02 + MO Center= -5.4D-09, 5.1D-11, 5.3D-11, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.631736 1 Zn f 3 25 0.615810 1 Zn f -3 - 29 0.337971 1 Zn f 1 27 0.329451 1 Zn f -1 - 12 0.109066 1 Zn px 13 -0.106317 1 Zn py - 34 -0.085196 2 O s 48 0.085196 3 O s - 62 0.083048 4 O s 76 -0.083048 5 O s + 43 0.934428 2 O px 57 0.934428 3 O px + 16 0.835316 1 Zn px 39 0.425043 2 O s + 53 -0.425043 3 O s 38 -0.406784 2 O s + 52 0.406784 3 O s 19 -0.339705 1 Zn px + 40 -0.313334 2 O px 54 -0.313334 3 O px - Vector 115 Occ=0.000000D+00 E= 6.485598D+00 Symmetry=e+ - MO Center= 7.7D-17, 7.5D-18, 5.2D-10, r^2= 2.6D-01 + Vector 115 Occ=0.000000D+00 E= 6.050037D-03 + MO Center= 1.5D-08, 1.2D-09, 4.4D-08, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.631736 1 Zn f -3 31 0.615810 1 Zn f 3 - 27 0.337971 1 Zn f -1 29 -0.329451 1 Zn f 1 - 13 -0.109066 1 Zn py 12 -0.106317 1 Zn px - 62 0.085196 4 O s 76 -0.085196 5 O s - 34 0.083048 2 O s 48 -0.083048 3 O s + 4 1.125758 1 Zn s 43 0.634373 2 O px + 57 -0.634373 3 O px 73 -0.627392 4 O pz + 87 0.627393 5 O pz 3 -0.535216 1 Zn s + 2 0.298247 1 Zn s 38 -0.267014 2 O s + 39 0.267524 2 O s 52 -0.267014 3 O s + + Vector 116 Occ=0.000000D+00 E= 9.257988D-01 + MO Center= 4.5D-11, 7.1D-11, 9.7D-11, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.419287 1 Zn s 5 1.407997 1 Zn s + 4 -0.469992 1 Zn s 39 -0.123860 2 O s + 53 -0.123860 3 O s 67 -0.123789 4 O s + 81 -0.123789 5 O s 95 -0.088473 6 O s + 109 -0.088473 7 O s 3 0.068360 1 Zn s + + Vector 117 Occ=0.000000D+00 E= 5.046944D+01 + MO Center= 1.9D-14, -1.3D-15, -8.4D-11, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.158188 1 Zn pz 12 0.673945 1 Zn pz + 15 -0.413941 1 Zn pz 18 0.255164 1 Zn pz + 67 0.092973 4 O s 81 -0.092973 5 O s + 73 0.059284 4 O pz 87 0.059284 5 O pz + 45 -0.026316 2 O pz 59 -0.026316 3 O pz + + Vector 118 Occ=0.000000D+00 E= 5.048525D+01 + MO Center= 2.3D-14, -8.6D-11, -6.1D-15, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.158390 1 Zn py 11 0.675258 1 Zn py + 14 -0.416139 1 Zn py 17 0.244329 1 Zn py + 95 -0.087076 6 O s 109 0.087076 7 O s + 100 0.060645 6 O py 114 0.060645 7 O py + 94 0.028908 6 O s 108 -0.028908 7 O s + + Vector 119 Occ=0.000000D+00 E= 5.057951D+01 + MO Center= -3.6D-11, 7.2D-15, -4.5D-15, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.158199 1 Zn px 10 0.673998 1 Zn px + 13 -0.413631 1 Zn px 16 0.254832 1 Zn px + 39 -0.092848 2 O s 53 0.092848 3 O s + 43 0.059201 2 O px 57 0.059201 3 O px + 71 -0.026279 4 O px 85 -0.026279 5 O px + + Vector 120 Occ=0.000000D+00 E= 7.010348D+01 + MO Center= 3.6D-11, 8.5D-11, 8.3D-11, r^2= 5.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.507937 1 Zn s 2 1.415879 1 Zn s + 3 -0.929975 1 Zn s 4 0.422223 1 Zn s + 39 -0.096657 2 O s 53 -0.096657 3 O s + 67 -0.096618 4 O s 81 -0.096618 5 O s + 43 0.066243 2 O px 57 -0.066243 3 O px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-3.477034D+02 Symmetry=a - MO Center= 9.3D-22, -2.6D-21, -8.8D-13, r^2= 9.8D-04 + Vector 1 Occ=1.000000D+00 E=-2.664165D+01 + MO Center= -8.3D-12, -1.1D-13, -9.1D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.995303 1 Zn s + 65 0.702153 4 O s 79 0.702121 5 O s - Vector 2 Occ=1.000000D+00 E=-4.245162D+01 Symmetry=a - MO Center= 1.7D-16, -1.9D-16, -1.5D-09, r^2= 1.7D-02 + Vector 2 Occ=1.000000D+00 E=-2.664161D+01 + MO Center= -4.6D-14, -1.1D-13, 9.1D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.046096 1 Zn s 1 -0.341070 1 Zn s + 65 0.702234 4 O s 79 -0.702266 5 O s - Vector 3 Occ=1.000000D+00 E=-3.740658D+01 Symmetry=e+ - MO Center= -2.0D-16, 1.4D-16, -4.6D-11, r^2= 1.4D-02 + Vector 3 Occ=1.000000D+00 E=-2.663709D+01 + MO Center= -3.6D-05, -1.1D-13, 2.1D-11, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.801748 1 Zn px 7 -0.586323 1 Zn py + 37 0.702131 2 O s 51 0.702144 3 O s - Vector 4 Occ=1.000000D+00 E=-3.740658D+01 Symmetry=e+ - MO Center= 2.5D-17, 3.7D-17, -4.6D-11, r^2= 1.4D-02 + Vector 4 Occ=1.000000D+00 E=-2.663704D+01 + MO Center= 3.6D-05, -1.1D-13, -1.1D-13, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.801748 1 Zn py 6 0.586323 1 Zn px + 37 0.702257 2 O s 51 -0.702245 3 O s - Vector 5 Occ=1.000000D+00 E=-3.740541D+01 Symmetry=a - MO Center= -1.8D-18, -1.4D-18, 1.5D-09, r^2= 1.4D-02 + Vector 5 Occ=1.000000D+00 E=-2.649570D+01 + MO Center= -3.8D-14, -7.2D-05, -9.0D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.993289 1 Zn pz + 93 0.702171 6 O s 107 0.702195 7 O s - Vector 6 Occ=1.000000D+00 E=-1.938796D+01 Symmetry=a - MO Center= -6.1D-17, 4.2D-17, 6.7D-02, r^2= 4.4D+00 + Vector 6 Occ=1.000000D+00 E=-2.649564D+01 + MO Center= -3.8D-14, 7.2D-05, -9.2D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 0.711035 6 O s 102 0.688775 7 O s - 89 -0.025297 6 O s + 93 0.702308 6 O s 107 -0.702284 7 O s - Vector 7 Occ=1.000000D+00 E=-1.938795D+01 Symmetry=a - MO Center= -1.2D-18, -1.5D-18, -6.7D-02, r^2= 4.4D+00 + Vector 7 Occ=1.000000D+00 E=-2.092865D+01 + MO Center= -1.2D-09, -1.3D-09, -1.3D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.711057 7 O s 88 0.688798 6 O s - 103 0.025180 7 O s + 2 1.217807 1 Zn s 1 0.477162 1 Zn s + 3 0.049474 1 Zn s - Vector 8 Occ=1.000000D+00 E=-1.931735D+01 Symmetry=a - MO Center= 1.7D-10, -5.2D-11, -2.6D-11, r^2= 4.0D+00 + Vector 8 Occ=1.000000D+00 E=-1.908822D+01 + MO Center= 9.0D-10, -5.9D-10, -5.8D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.494592 2 O s 46 0.494592 3 O s - 60 0.494592 4 O s 74 0.494592 5 O s + 10 1.049288 1 Zn px 7 0.099433 1 Zn px + 16 0.026493 1 Zn px - Vector 9 Occ=1.000000D+00 E=-1.931730D+01 Symmetry=e+ - MO Center= -2.0D-10, 5.2D-11, 9.6D-12, r^2= 4.0D+00 + Vector 9 Occ=0.000000D+00 E=-1.871672D+01 + MO Center= -4.5D-10, -7.3D-10, 2.8D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.635962 2 O s 46 -0.635962 3 O s - 60 -0.291385 4 O s 74 0.291385 5 O s + 12 1.043176 1 Zn pz 9 0.099803 1 Zn pz - Vector 10 Occ=1.000000D+00 E=-1.931730D+01 Symmetry=e+ - MO Center= 2.5D-11, -9.3D-11, 9.6D-12, r^2= 4.0D+00 + Vector 10 Occ=0.000000D+00 E=-1.871068D+01 + MO Center= -4.5D-10, 2.7D-10, -7.2D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.635962 4 O s 74 -0.635962 5 O s - 32 0.291385 2 O s 46 -0.291385 3 O s + 11 1.043643 1 Zn py 8 0.099824 1 Zn py - Vector 11 Occ=1.000000D+00 E=-1.931725D+01 Symmetry=b - MO Center= 9.1D-12, 9.3D-11, 9.2D-12, r^2= 4.0D+00 + Vector 11 Occ=0.000000D+00 E=-1.572845D+01 + MO Center= 3.5D-10, 1.9D-10, 3.5D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.494700 2 O s 46 0.494700 3 O s - 60 -0.494700 4 O s 74 -0.494700 5 O s + 26 0.855194 1 Zn d 2 24 -0.602814 1 Zn d 0 + 31 -0.130986 1 Zn d 2 29 0.095665 1 Zn d 0 + 39 0.049044 2 O s 53 0.049044 3 O s + 43 -0.035353 2 O px 57 0.035353 3 O px + 67 -0.028749 4 O s 81 -0.028749 5 O s - Vector 12 Occ=1.000000D+00 E=-4.973558D+00 Symmetry=a - MO Center= 2.0D-18, -3.0D-18, -9.5D-09, r^2= 1.5D-01 + Vector 12 Occ=0.000000D+00 E=-1.572524D+01 + MO Center= 4.6D-10, 1.3D-14, 5.9D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.088617 1 Zn s 2 -0.477575 1 Zn s - 1 0.129236 1 Zn s + 25 1.038828 1 Zn d 1 30 -0.129125 1 Zn d 1 + 35 0.037790 1 Zn d 1 - Vector 13 Occ=1.000000D+00 E=-3.350614D+00 Symmetry=e+ - MO Center= -9.8D-17, -1.6D-16, -3.3D-09, r^2= 1.7D-01 + Vector 13 Occ=0.000000D+00 E=-1.572054D+01 + MO Center= 4.6D-10, 5.9D-10, 2.5D-14, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.857327 1 Zn py 9 -0.648003 1 Zn px - 7 -0.326836 1 Zn py 6 0.247036 1 Zn px + 22 1.038930 1 Zn d -2 27 -0.129737 1 Zn d -2 + 32 0.040199 1 Zn d -2 - Vector 14 Occ=1.000000D+00 E=-3.350614D+00 Symmetry=e+ - MO Center= -5.9D-17, -1.4D-16, -3.3D-09, r^2= 1.7D-01 + Vector 14 Occ=0.000000D+00 E=-1.567067D+01 + MO Center= 2.7D-12, 8.5D-10, 6.8D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.857327 1 Zn px 10 0.648003 1 Zn py - 6 -0.326836 1 Zn px 7 -0.247036 1 Zn py + 24 0.854782 1 Zn d 0 26 0.601070 1 Zn d 2 + 29 -0.128711 1 Zn d 0 31 -0.087245 1 Zn d 2 + 67 0.040044 4 O s 81 0.040044 5 O s + 73 0.029490 4 O pz 87 -0.029490 5 O pz + 95 -0.028541 6 O s 109 -0.028541 7 O s - Vector 15 Occ=1.000000D+00 E=-3.347325D+00 Symmetry=a - MO Center= -1.1D-16, -1.7D-16, 8.4D-09, r^2= 1.7D-01 + Vector 15 Occ=0.000000D+00 E=-1.564888D+01 + MO Center= -4.0D-14, 7.4D-10, 7.3D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.074374 1 Zn pz 8 -0.409538 1 Zn pz + 23 1.038471 1 Zn d -1 28 -0.127921 1 Zn d -1 + 33 0.039605 1 Zn d -1 - Vector 16 Occ=1.000000D+00 E=-9.880765D-01 Symmetry=a - MO Center= -1.2D-13, 1.9D-14, 2.2D-06, r^2= 4.1D+00 + Vector 16 Occ=0.000000D+00 E=-1.049550D+01 + MO Center= -3.3D-09, -6.0D-09, -6.3D-09, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.294439 2 O s 47 0.294439 3 O s - 61 0.294439 4 O s 75 0.294439 5 O s - 34 0.187899 2 O s 48 0.187899 3 O s - 62 0.187899 4 O s 76 0.187899 5 O s - 32 0.142536 2 O s 46 0.142536 3 O s + 2 2.119324 1 Zn s 3 -1.859186 1 Zn s + 1 0.422178 1 Zn s 4 -0.396876 1 Zn s + 67 0.060898 4 O s 81 0.060898 5 O s + 39 0.060510 2 O s 53 0.060510 3 O s + 95 0.043993 6 O s 109 0.043993 7 O s - Vector 17 Occ=1.000000D+00 E=-9.685049D-01 Symmetry=e+ - MO Center= -1.6D-13, -2.9D-13, 6.4D-08, r^2= 4.2D+00 + Vector 17 Occ=0.000000D+00 E=-9.818533D+00 + MO Center= 2.8D-09, -6.4D-10, -6.4D-10, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.364755 2 O s 47 -0.364755 3 O s - 61 -0.267368 4 O s 75 0.267368 5 O s - 34 0.242545 2 O s 48 -0.242545 3 O s - 32 0.176993 2 O s 46 -0.176993 3 O s - 62 -0.177787 4 O s 76 0.177787 5 O s + 13 1.330488 1 Zn px 10 -0.946819 1 Zn px + 16 0.067240 1 Zn px 7 -0.062794 1 Zn px - Vector 18 Occ=1.000000D+00 E=-9.685049D-01 Symmetry=e+ - MO Center= 3.2D-14, 4.3D-14, 6.4D-08, r^2= 4.2D+00 + Vector 18 Occ=0.000000D+00 E=-9.814725D+00 + MO Center= -3.4D-10, -6.3D-10, 5.4D-09, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.364755 4 O s 75 -0.364755 5 O s - 33 0.267368 2 O s 47 -0.267368 3 O s - 62 0.242545 4 O s 76 -0.242545 5 O s - 34 0.177787 2 O s 48 -0.177787 3 O s - 60 0.176993 4 O s 74 -0.176993 5 O s + 15 1.329423 1 Zn pz 12 -0.952888 1 Zn pz + 18 0.069197 1 Zn pz 9 -0.063864 1 Zn pz - Vector 19 Occ=1.000000D+00 E=-9.641009D-01 Symmetry=b - MO Center= 2.8D-13, 2.1D-13, 6.9D-08, r^2= 4.2D+00 + Vector 19 Occ=0.000000D+00 E=-9.789188D+00 + MO Center= -3.3D-10, 5.0D-09, -6.5D-10, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.319405 2 O s 47 0.319405 3 O s - 61 -0.319405 4 O s 75 -0.319405 5 O s - 34 0.223416 2 O s 48 0.223416 3 O s - 62 -0.223416 4 O s 76 -0.223416 5 O s - 32 0.155381 2 O s 46 0.155381 3 O s + 14 1.329514 1 Zn py 11 -0.952781 1 Zn py + 17 0.072136 1 Zn py 8 -0.063774 1 Zn py - Vector 20 Occ=1.000000D+00 E=-9.446302D-01 Symmetry=a - MO Center= 3.4D-18, -2.5D-18, 6.2D-04, r^2= 4.7D+00 + Vector 20 Occ=0.000000D+00 E=-7.931934D+00 + MO Center= 1.1D-10, -6.9D-12, 2.8D-10, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.443519 6 O s 103 -0.443385 7 O s - 90 0.312871 6 O s 104 -0.312773 7 O s - 88 0.217122 6 O s 102 -0.217056 7 O s - 14 0.058356 1 Zn pz 11 -0.040116 1 Zn pz + 29 0.995236 1 Zn d 0 31 -0.490442 1 Zn d 2 + 24 -0.251817 1 Zn d 0 26 0.123362 1 Zn d 2 + 66 0.110008 4 O s 80 0.110008 5 O s + 38 -0.099422 2 O s 52 -0.099422 3 O s + 67 -0.096132 4 O s 81 -0.096132 5 O s - Vector 21 Occ=1.000000D+00 E=-9.432277D-01 Symmetry=a - MO Center= -3.5D-14, 2.5D-14, -6.2D-04, r^2= 4.6D+00 + Vector 21 Occ=0.000000D+00 E=-7.862506D+00 + MO Center= -1.1D-11, 8.5D-10, -7.9D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.417721 6 O s 103 0.417864 7 O s - 90 0.304576 6 O s 104 0.304677 7 O s - 88 0.205056 6 O s 102 0.205126 7 O s - 33 -0.104673 2 O s 47 -0.104673 3 O s - 61 -0.104673 4 O s 75 -0.104673 5 O s + 31 0.995401 1 Zn d 2 29 0.490592 1 Zn d 0 + 26 -0.252945 1 Zn d 2 24 -0.125326 1 Zn d 0 + 3 -0.121721 1 Zn s 4 0.107853 1 Zn s + 2 0.093324 1 Zn s 94 -0.081367 6 O s + 108 -0.081367 7 O s 38 0.077218 2 O s - Vector 22 Occ=1.000000D+00 E=-6.131127D-01 Symmetry=b - MO Center= -2.0D-15, -1.4D-14, 3.5D-09, r^2= 8.6D-01 + Vector 22 Occ=0.000000D+00 E=-7.669910D+00 + MO Center= 2.4D-10, -1.2D-13, 3.4D-10, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.793486 1 Zn d 2 24 0.280802 1 Zn d 2 - 35 -0.086772 2 O px 49 0.086772 3 O px - 64 0.086772 4 O py 78 -0.086772 5 O py - 33 -0.066888 2 O s 47 -0.066888 3 O s - 61 0.066888 4 O s 75 0.066888 5 O s + 30 1.097938 1 Zn d 1 25 -0.283318 1 Zn d 1 + 35 -0.099486 1 Zn d 1 - Vector 23 Occ=1.000000D+00 E=-6.038270D-01 Symmetry=e+ - MO Center= 2.7D-16, -2.1D-15, -1.5D-08, r^2= 3.4D-01 + Vector 23 Occ=0.000000D+00 E=-7.649424D+00 + MO Center= -5.0D-14, 3.6D-10, 3.4D-10, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.682824 1 Zn d -1 18 0.480492 1 Zn d 1 - 21 0.248192 1 Zn d -1 23 0.174648 1 Zn d 1 - 68 0.030257 4 O pz 82 -0.030257 5 O pz - 95 0.025855 6 O py 109 -0.025855 7 O py - 65 0.025481 4 O pz 79 -0.025481 5 O pz + 28 1.099889 1 Zn d -1 23 -0.285083 1 Zn d -1 + 33 -0.104521 1 Zn d -1 - Vector 24 Occ=1.000000D+00 E=-6.038270D-01 Symmetry=e+ - MO Center= -2.5D-17, -8.9D-16, -1.5D-08, r^2= 3.4D-01 + Vector 24 Occ=0.000000D+00 E=-7.645216D+00 + MO Center= 2.7D-10, 3.4D-10, -1.0D-13, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.682824 1 Zn d 1 16 -0.480492 1 Zn d -1 - 23 0.248192 1 Zn d 1 21 -0.174648 1 Zn d -1 - 40 -0.030257 2 O pz 54 0.030257 3 O pz - 94 -0.025855 6 O px 108 0.025855 7 O px - 37 -0.025481 2 O pz 51 0.025481 3 O pz + 27 1.099703 1 Zn d -2 22 -0.283508 1 Zn d -2 + 32 -0.104397 1 Zn d -2 - Vector 25 Occ=1.000000D+00 E=-6.010732D-01 Symmetry=b - MO Center= -1.5D-15, -3.9D-15, -2.4D-10, r^2= 4.9D-01 + Vector 25 Occ=0.000000D+00 E=-7.062606D+00 + MO Center= -1.6D-08, -2.6D-09, -4.1D-08, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.816205 1 Zn d -2 20 0.297582 1 Zn d -2 - 36 0.062621 2 O py 50 -0.062621 3 O py - 63 0.062621 4 O px 77 -0.062621 5 O px - 39 0.054965 2 O py 53 -0.054965 3 O py - 66 0.054965 4 O px 80 -0.054965 5 O px + 3 1.161773 1 Zn s 4 -0.937795 1 Zn s + 2 -0.874203 1 Zn s 66 -0.306766 4 O s + 80 -0.306766 5 O s 38 -0.301736 2 O s + 52 -0.301736 3 O s 70 -0.251812 4 O pz + 84 0.251812 5 O pz 40 0.246854 2 O px - Vector 26 Occ=1.000000D+00 E=-5.880741D-01 Symmetry=a - MO Center= 4.4D-16, -6.4D-15, 1.8D-06, r^2= 9.2D-01 + Vector 26 Occ=0.000000D+00 E=-7.004473D+00 + MO Center= -3.3D-11, -6.3D-11, 2.9D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.781255 1 Zn d 0 22 0.289861 1 Zn d 0 - 93 -0.095722 6 O pz 107 0.095720 7 O pz - 96 -0.072589 6 O pz 110 0.072588 7 O pz - 89 -0.068427 6 O s 103 -0.068427 7 O s - 35 0.061565 2 O px 49 -0.061565 3 O px + 66 0.499140 4 O s 80 -0.499140 5 O s + 70 0.429309 4 O pz 84 0.429309 5 O pz + 18 -0.291012 1 Zn pz 15 0.252180 1 Zn pz + 65 0.184436 4 O s 79 -0.184436 5 O s + 12 -0.133409 1 Zn pz 76 0.108174 4 O d 0 - Vector 27 Occ=1.000000D+00 E=-4.754875D-01 Symmetry=a - MO Center= -1.8D-14, 3.7D-14, 1.8D-05, r^2= 4.3D+00 + Vector 27 Occ=0.000000D+00 E=-6.997141D+00 + MO Center= 1.1D-08, -6.2D-11, -6.0D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.521403 1 Zn s 3 -0.245709 1 Zn s - 35 -0.237205 2 O px 49 0.237205 3 O px - 64 -0.237205 4 O py 78 0.237205 5 O py - 93 -0.184534 6 O pz 107 0.184526 7 O pz - 38 -0.136917 2 O px 52 0.136917 3 O px + 38 0.499638 2 O s 52 -0.499638 3 O s + 40 -0.429199 2 O px 54 -0.429199 3 O px + 16 0.292464 1 Zn px 13 -0.251775 1 Zn px + 37 0.184527 2 O s 51 -0.184527 3 O s + 10 0.132418 1 Zn px 50 0.093344 2 O d 2 - Vector 28 Occ=1.000000D+00 E=-4.400423D-01 Symmetry=e+ - MO Center= 1.3D-13, 6.7D-14, -2.2D-07, r^2= 4.4D+00 + Vector 28 Occ=0.000000D+00 E=-6.819284D+00 + MO Center= 5.3D-09, -7.4D-11, 1.1D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.355469 2 O py 50 0.355469 3 O py - 64 -0.231088 4 O py 78 -0.231088 5 O py - 39 0.228672 2 O py 53 0.228672 3 O py - 13 0.164972 1 Zn py 67 -0.137949 4 O py - 81 -0.137949 5 O py 63 0.134994 4 O px + 29 0.387250 1 Zn d 0 38 0.364924 2 O s + 52 0.364924 3 O s 66 -0.365442 4 O s + 80 -0.365442 5 O s 40 -0.322792 2 O px + 54 0.322792 3 O px 70 -0.324234 4 O pz + 84 0.324234 5 O pz 31 -0.220405 1 Zn d 2 - Vector 29 Occ=1.000000D+00 E=-4.400423D-01 Symmetry=e+ - MO Center= -2.7D-14, 1.2D-13, -2.2D-07, r^2= 4.4D+00 + Vector 29 Occ=0.000000D+00 E=-6.765243D+00 + MO Center= -1.7D-11, -2.6D-08, -3.1D-11, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.355469 4 O px 77 0.355469 5 O px - 35 -0.231088 2 O px 49 -0.231088 3 O px - 66 0.228672 4 O px 80 0.228672 5 O px - 12 0.164972 1 Zn px 38 -0.137949 2 O px - 52 -0.137949 3 O px 36 -0.134994 2 O py + 94 0.503660 6 O s 108 -0.503660 7 O s + 97 -0.421114 6 O py 111 -0.421114 7 O py + 17 0.355320 1 Zn py 14 -0.262451 1 Zn py + 93 0.184168 6 O s 107 -0.184168 7 O s + 11 0.132164 1 Zn py 106 -0.085286 6 O d 2 - Vector 30 Occ=1.000000D+00 E=-4.359976D-01 Symmetry=b - MO Center= -1.3D-13, -1.6D-13, 5.4D-09, r^2= 4.3D+00 + Vector 30 Occ=0.000000D+00 E=-6.679681D+00 + MO Center= 2.2D-10, 2.8D-08, 3.6D-10, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.324431 2 O py 50 -0.324431 3 O py - 63 0.324431 4 O px 77 -0.324431 5 O px - 15 -0.232051 1 Zn d -2 39 0.224728 2 O py - 53 -0.224728 3 O py 66 0.224728 4 O px - 80 -0.224728 5 O px 20 -0.059540 1 Zn d -2 + 3 0.491526 1 Zn s 94 -0.460116 6 O s + 108 -0.460116 7 O s 4 -0.436138 1 Zn s + 97 0.391350 6 O py 111 -0.391350 7 O py + 2 -0.359220 1 Zn s 31 -0.295235 1 Zn d 2 + 93 -0.171103 6 O s 107 -0.171103 7 O s - Vector 31 Occ=1.000000D+00 E=-4.034045D-01 Symmetry=a - MO Center= -5.9D-14, -7.8D-14, 5.9D-09, r^2= 4.5D+00 + Vector 31 Occ=0.000000D+00 E=-6.322145D+00 + MO Center= -2.2D-09, -6.6D-09, -4.7D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.356080 2 O py 50 -0.356080 3 O py - 63 -0.356080 4 O px 77 0.356080 5 O px - 39 0.227266 2 O py 53 -0.227266 3 O py - 66 -0.227266 4 O px 80 0.227266 5 O px + 3 2.061027 1 Zn s 4 -1.854974 1 Zn s + 2 -1.491841 1 Zn s 5 0.241866 1 Zn s + 1 -0.233611 1 Zn s 94 0.221091 6 O s + 108 0.221091 7 O s 97 -0.199417 6 O py + 111 0.199417 7 O py 38 0.174156 2 O s - Vector 32 Occ=1.000000D+00 E=-3.984859D-01 Symmetry=e+ - MO Center= 1.2D-13, 3.6D-14, -3.9D-07, r^2= 4.6D+00 + Vector 32 Occ=0.000000D+00 E=-5.882291D+00 + MO Center= -3.5D-09, 4.0D-09, -8.7D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.289602 4 O py 78 0.289602 5 O py - 36 0.234182 2 O py 50 0.234182 3 O py - 35 -0.229629 2 O px 49 -0.229629 3 O px - 67 0.189885 4 O py 81 0.189885 5 O py - 63 -0.185686 4 O px 77 -0.185686 5 O px + 17 1.243187 1 Zn py 14 -0.695469 1 Zn py + 69 0.330337 4 O py 83 0.330337 5 O py + 11 0.320773 1 Zn py 41 0.317057 2 O py + 55 0.317057 3 O py 95 -0.284799 6 O s + 109 0.284799 7 O s 100 0.175938 6 O py - Vector 33 Occ=1.000000D+00 E=-3.984859D-01 Symmetry=e+ - MO Center= -1.1D-14, 2.0D-14, -3.9D-07, r^2= 4.6D+00 + Vector 33 Occ=0.000000D+00 E=-5.850518D+00 + MO Center= 1.2D-09, -7.2D-10, -2.1D-08, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.289602 2 O px 49 0.289602 3 O px - 63 0.234182 4 O px 77 0.234182 5 O px - 64 0.229629 4 O py 78 0.229629 5 O py - 38 0.189885 2 O px 52 0.189885 3 O px - 36 0.185686 2 O py 50 0.185686 3 O py + 16 1.316164 1 Zn px 13 -0.691824 1 Zn px + 68 0.453226 4 O px 82 0.453226 5 O px + 39 -0.336319 2 O s 53 0.336319 3 O s + 10 0.314775 1 Zn px 43 0.190572 2 O px + 57 0.190572 3 O px 40 0.130806 2 O px - Vector 34 Occ=1.000000D+00 E=-3.950403D-01 Symmetry=a - MO Center= -1.6D-15, 5.0D-16, 3.8D-05, r^2= 4.7D+00 + Vector 34 Occ=0.000000D+00 E=-5.849051D+00 + MO Center= -8.6D-09, -7.7D-10, 2.8D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.386666 6 O pz 107 0.386654 7 O pz - 96 0.260397 6 O pz 110 0.260388 7 O pz - 14 -0.253324 1 Zn pz 11 0.111515 1 Zn pz - 37 -0.110332 2 O pz 51 -0.110332 3 O pz - 65 -0.110332 4 O pz 79 -0.110332 5 O pz + 18 1.335841 1 Zn pz 15 -0.704272 1 Zn pz + 42 0.443853 2 O pz 56 0.443853 3 O pz + 67 0.339135 4 O s 81 -0.339135 5 O s + 12 0.321861 1 Zn pz 73 0.192078 4 O pz + 87 0.192078 5 O pz 70 0.133167 4 O pz - Vector 35 Occ=1.000000D+00 E=-3.512308D-01 Symmetry=b - MO Center= -3.5D-15, -7.3D-15, 4.6D-09, r^2= 4.2D+00 + Vector 35 Occ=0.000000D+00 E=-5.751905D+00 + MO Center= -1.8D-10, -1.4D-11, -6.2D-09, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.333019 2 O px 49 -0.333019 3 O px - 64 -0.333019 4 O py 78 0.333019 5 O py - 19 0.325631 1 Zn d 2 38 0.231500 2 O px - 52 -0.231500 3 O px 67 -0.231500 4 O py - 81 0.231500 5 O py 24 0.076653 1 Zn d 2 + 68 0.646172 4 O px 82 -0.646172 5 O px + 42 0.248661 2 O pz 56 -0.248661 3 O pz + 77 -0.146374 4 O d 1 91 -0.146374 5 O d 1 + 49 0.059148 2 O d 1 63 0.059148 3 O d 1 + 30 -0.040489 1 Zn d 1 35 0.038876 1 Zn d 1 - Vector 36 Occ=1.000000D+00 E=-3.237001D-01 Symmetry=e+ - MO Center= 1.9D-14, 1.0D-14, -3.5D-05, r^2= 4.7D+00 + Vector 36 Occ=0.000000D+00 E=-5.751737D+00 + MO Center= -7.2D-12, 3.8D-12, -1.7D-05, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.291276 2 O pz 51 -0.291276 3 O pz - 91 0.274887 6 O px 105 -0.274897 7 O px - 40 0.242406 2 O pz 54 -0.242406 3 O pz - 94 0.236408 6 O px 108 -0.236416 7 O px - 18 0.141134 1 Zn d 1 65 -0.111672 4 O pz + 69 0.694432 4 O py 83 -0.694426 5 O py + 75 0.155915 4 O d -1 89 0.155913 5 O d -1 + 28 0.072143 1 Zn d -1 33 -0.066370 1 Zn d -1 - Vector 37 Occ=1.000000D+00 E=-3.237001D-01 Symmetry=e+ - MO Center= 4.5D-16, 2.5D-15, -3.5D-05, r^2= 4.7D+00 + Vector 37 Occ=0.000000D+00 E=-5.751606D+00 + MO Center= -2.0D-07, 8.1D-12, 1.7D-05, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.291276 4 O pz 79 -0.291276 5 O pz - 92 0.274887 6 O py 106 -0.274897 7 O py - 68 0.242406 4 O pz 82 -0.242406 5 O pz - 95 0.236408 6 O py 109 -0.236416 7 O py - 16 -0.141134 1 Zn d -1 37 0.111672 2 O pz + 41 0.486154 2 O py 55 0.486154 3 O py + 69 -0.486598 4 O py 83 -0.486607 5 O py + 46 -0.112475 2 O d -2 60 0.112475 3 O d -2 + 75 -0.112861 4 O d -1 89 0.112863 5 O d -1 + 17 0.032169 1 Zn py - Vector 38 Occ=1.000000D+00 E=-2.981915D-01 Symmetry=b - MO Center= -3.1D-14, -1.2D-14, -5.5D-08, r^2= 4.6D+00 + Vector 38 Occ=0.000000D+00 E=-5.746894D+00 + MO Center= 2.0D-07, 4.5D-12, -1.5D-11, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.326073 2 O pz 51 0.326073 3 O pz - 65 -0.326073 4 O pz 79 -0.326073 5 O pz - 40 0.252417 2 O pz 54 0.252417 3 O pz - 68 -0.252417 4 O pz 82 -0.252417 5 O pz + 41 0.694487 2 O py 55 -0.694487 3 O py + 46 -0.155677 2 O d -2 60 -0.155677 3 O d -2 + 27 -0.072007 1 Zn d -2 32 0.066455 1 Zn d -2 - Vector 39 Occ=0.000000D+00 E=-2.868248D-01 Symmetry=a - MO Center= -2.2D-15, -3.5D-16, -2.3D-05, r^2= 4.5D+00 + Vector 39 Occ=0.000000D+00 E=-5.745496D+00 + MO Center= -4.9D-09, -1.5D-11, -2.2D-09, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.388316 6 O pz 107 -0.388320 7 O pz - 17 0.328236 1 Zn d 0 96 0.291582 6 O pz - 110 -0.291584 7 O pz 35 -0.169918 2 O px - 49 0.169918 3 O px 64 -0.169918 4 O py - 78 0.169918 5 O py 38 -0.119388 2 O px + 42 0.648553 2 O pz 56 -0.648553 3 O pz + 68 -0.254636 4 O px 82 0.254636 5 O px + 49 0.144029 2 O d 1 63 0.144029 3 O d 1 + 30 0.091559 1 Zn d 1 35 -0.088458 1 Zn d 1 + 77 0.053730 4 O d 1 91 0.053730 5 O d 1 - Vector 40 Occ=0.000000D+00 E=-2.623485D-01 Symmetry=e+ - MO Center= -1.6D-15, -2.2D-16, -1.2D-05, r^2= 5.0D+00 + Vector 40 Occ=0.000000D+00 E=-5.676896D+00 + MO Center= 6.1D-10, -9.8D-09, 2.9D-08, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.438779 6 O px 105 0.438783 7 O px - 94 0.349719 6 O px 108 0.349720 7 O px - 35 0.099126 2 O px 49 0.099126 3 O px - 38 0.077587 2 O px 52 0.077587 3 O px - 12 0.058803 1 Zn px 92 0.057173 6 O py + 16 1.004985 1 Zn px 13 -0.543043 1 Zn px + 68 -0.497835 4 O px 82 -0.497835 5 O px + 96 0.303884 6 O px 110 0.303884 7 O px + 10 0.247484 1 Zn px 39 -0.212390 2 O s + 53 0.212390 3 O s 43 0.121017 2 O px - Vector 41 Occ=0.000000D+00 E=-2.623485D-01 Symmetry=e+ - MO Center= 6.4D-17, -1.8D-15, -1.2D-05, r^2= 5.0D+00 + Vector 41 Occ=0.000000D+00 E=-5.675366D+00 + MO Center= 1.3D-08, -9.9D-09, 1.3D-09, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.438779 6 O py 106 0.438783 7 O py - 95 0.349719 6 O py 109 0.349720 7 O py - 64 0.099126 4 O py 78 0.099126 5 O py - 67 0.077587 4 O py 81 0.077587 5 O py - 13 0.058803 1 Zn py 91 -0.057173 6 O px + 18 0.979761 1 Zn pz 15 -0.531164 1 Zn pz + 42 -0.505637 2 O pz 56 -0.505637 3 O pz + 98 0.301806 6 O pz 112 0.301806 7 O pz + 12 0.243142 1 Zn pz 67 0.204936 4 O s + 81 -0.204936 5 O s 49 -0.117415 2 O d 1 - Vector 42 Occ=0.000000D+00 E=-2.577024D-01 Symmetry=a - MO Center= 4.7D-15, 3.2D-15, -3.4D-05, r^2= 4.6D+00 + Vector 42 Occ=0.000000D+00 E=-5.622769D+00 + MO Center= 3.8D-09, 2.8D-09, 8.2D-09, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.291735 2 O pz 51 0.291735 3 O pz - 65 0.291735 4 O pz 79 0.291735 5 O pz - 40 0.225987 2 O pz 54 0.225987 3 O pz - 68 0.225987 4 O pz 82 0.225987 5 O pz - 93 0.208704 6 O pz 107 0.208722 7 O pz + 17 1.174321 1 Zn py 14 -0.677437 1 Zn py + 41 -0.376126 2 O py 55 -0.376126 3 O py + 69 -0.363823 4 O py 83 -0.363823 5 O py + 11 0.312999 1 Zn py 95 -0.185696 6 O s + 109 0.185696 7 O s 94 -0.164674 6 O s - Vector 43 Occ=0.000000D+00 E=-2.354276D-01 Symmetry=e+ - MO Center= 1.0D-14, 3.2D-15, 4.7D-05, r^2= 4.8D+00 + Vector 43 Occ=0.000000D+00 E=-5.583015D+00 + MO Center= -4.9D-12, -6.4D-08, 1.4D-11, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 -0.291785 6 O px 105 0.291773 7 O px - 37 0.282656 2 O pz 51 -0.282656 3 O pz - 94 -0.220856 6 O px 108 0.220846 7 O px - 40 0.208120 2 O pz 54 -0.208120 3 O pz - 92 0.175820 6 O py 106 -0.175813 7 O py + 98 0.696952 6 O pz 112 -0.696952 7 O pz + 103 -0.144962 6 O d -1 117 -0.144962 7 O d -1 + 33 0.072493 1 Zn d -1 28 -0.051821 1 Zn d -1 + 101 -0.025972 6 O pz 115 0.025972 7 O pz - Vector 44 Occ=0.000000D+00 E=-2.354276D-01 Symmetry=e+ - MO Center= -2.0D-15, -3.8D-15, 4.7D-05, r^2= 4.8D+00 + Vector 44 Occ=0.000000D+00 E=-5.582935D+00 + MO Center= 3.4D-11, -6.3D-08, -1.2D-11, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 -0.291785 6 O py 106 0.291773 7 O py - 65 0.282656 4 O pz 79 -0.282656 5 O pz - 95 -0.220856 6 O py 109 0.220846 7 O py - 68 0.208120 4 O pz 82 -0.208120 5 O pz - 91 -0.175820 6 O px 105 0.175813 7 O px + 96 0.696953 6 O px 110 -0.696953 7 O px + 102 -0.144952 6 O d -2 116 -0.144952 7 O d -2 + 32 0.072490 1 Zn d -2 27 -0.051883 1 Zn d -2 + 99 -0.025970 6 O px 113 0.025970 7 O px - Vector 45 Occ=0.000000D+00 E= 4.969695D-02 Symmetry=a - MO Center= 1.5D-16, 8.7D-17, 5.9D-07, r^2= 7.0D+00 + Vector 45 Occ=0.000000D+00 E=-5.540500D+00 + MO Center= 3.6D-10, 7.5D-08, 8.4D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.539111 1 Zn s 34 -0.297302 2 O s - 48 -0.297302 3 O s 62 -0.297302 4 O s - 76 -0.297302 5 O s 90 -0.274383 6 O s - 104 -0.274382 7 O s 3 -0.233308 1 Zn s - 89 -0.127703 6 O s 103 -0.127702 7 O s + 18 0.787006 1 Zn pz 98 -0.611556 6 O pz + 112 -0.611556 7 O pz 15 -0.442964 1 Zn pz + 12 0.203917 1 Zn pz 42 -0.160865 2 O pz + 56 -0.160865 3 O pz 103 0.130243 6 O d -1 + 117 -0.130243 7 O d -1 66 0.127303 4 O s - Vector 46 Occ=0.000000D+00 E= 1.369658D-01 Symmetry=a - MO Center= -6.5D-17, -2.4D-15, 9.0D-07, r^2= 5.1D+00 + Vector 46 Occ=0.000000D+00 E=-5.540068D+00 + MO Center= 4.0D-10, 7.4D-08, 8.4D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.245056 1 Zn s 5 -1.567406 1 Zn s - 3 -0.527033 1 Zn s 35 0.189005 2 O px - 49 -0.189005 3 O px 64 0.189005 4 O py - 78 -0.189005 5 O py 38 0.183605 2 O px - 52 -0.183605 3 O px 67 0.183605 4 O py + 16 0.793782 1 Zn px 96 -0.611147 6 O px + 110 -0.611147 7 O px 13 -0.445299 1 Zn px + 10 0.204088 1 Zn px 68 -0.158939 4 O px + 82 -0.158939 5 O px 102 0.130149 6 O d -2 + 116 -0.130149 7 O d -2 38 -0.126828 2 O s - Vector 47 Occ=0.000000D+00 E= 2.387632D-01 Symmetry=a - MO Center= -2.5D-16, -1.2D-15, -3.0D-06, r^2= 2.7D+00 + Vector 47 Occ=0.000000D+00 E=-4.941605D+00 + MO Center= 8.3D-12, 2.0D-11, -1.7D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.435734 1 Zn pz 96 0.333043 6 O pz - 110 0.333044 7 O pz 11 -0.309498 1 Zn pz - 90 -0.259491 6 O s 104 0.259491 7 O s - 89 -0.226836 6 O s 103 0.226836 7 O s - 93 0.218496 6 O pz 107 0.218497 7 O pz + 66 0.585115 4 O s 80 -0.585110 5 O s + 70 -0.506080 4 O pz 84 -0.506076 5 O pz + 65 0.189622 4 O s 79 -0.189621 5 O s + 76 -0.166367 4 O d 0 90 0.166365 5 O d 0 + 67 -0.134548 4 O s 81 0.134546 5 O s - Vector 48 Occ=0.000000D+00 E= 2.668567D-01 Symmetry=e+ - MO Center= 1.5D-15, 5.7D-16, 1.5D-07, r^2= 2.6D+00 + Vector 48 Occ=0.000000D+00 E=-4.941379D+00 + MO Center= -1.6D-08, 1.8D-11, 1.7D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.300636 1 Zn px 13 -0.838429 1 Zn py - 38 0.309750 2 O px 52 0.309750 3 O px - 34 -0.288319 2 O s 48 0.288319 3 O s - 9 -0.261214 1 Zn px 33 -0.200801 2 O s - 47 0.200801 3 O s 67 -0.199674 4 O py + 66 0.574712 4 O s 80 0.574717 5 O s + 70 -0.506999 4 O pz 84 0.507003 5 O pz + 65 0.185010 4 O s 79 0.185012 5 O s + 67 -0.183641 4 O s 81 -0.183642 5 O s + 34 0.160356 1 Zn d 0 76 -0.160236 4 O d 0 - Vector 49 Occ=0.000000D+00 E= 2.668567D-01 Symmetry=e+ - MO Center= -7.1D-16, 4.3D-15, 1.5D-07, r^2= 2.6D+00 + Vector 49 Occ=0.000000D+00 E=-4.938079D+00 + MO Center= -3.7D-06, 2.0D-11, 1.9D-11, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.300636 1 Zn py 12 0.838429 1 Zn px - 67 0.309750 4 O py 81 0.309750 5 O py - 62 -0.288319 4 O s 76 0.288319 5 O s - 10 -0.261214 1 Zn py 61 -0.200801 4 O s - 75 0.200801 5 O s 38 0.199674 2 O px + 38 0.584822 2 O s 52 -0.584823 3 O s + 40 0.506336 2 O px 54 0.506337 3 O px + 37 0.189549 2 O s 51 -0.189549 3 O s + 50 -0.143990 2 O d 2 64 0.143991 3 O d 2 + 39 -0.134220 2 O s 53 0.134220 3 O s - Vector 50 Occ=0.000000D+00 E= 7.062319D-01 Symmetry=b - MO Center= 1.1D-15, -1.0D-14, -5.0D-11, r^2= 4.5D+00 + Vector 50 Occ=0.000000D+00 E=-4.937625D+00 + MO Center= 3.7D-06, 1.9D-11, 2.9D-08, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.446819 2 O py 50 -0.446819 3 O py - 63 0.446819 4 O px 77 -0.446819 5 O px - 39 -0.441847 2 O py 53 0.441847 3 O py - 66 -0.441847 4 O px 80 0.441847 5 O px - 15 0.208631 1 Zn d -2 20 -0.179203 1 Zn d -2 + 38 0.576981 2 O s 52 0.576980 3 O s + 40 0.507198 2 O px 54 -0.507197 3 O px + 39 -0.196099 2 O s 53 -0.196098 3 O s + 37 0.185174 2 O s 51 0.185174 3 O s + 36 0.151669 1 Zn d 2 50 -0.138648 2 O d 2 - Vector 51 Occ=0.000000D+00 E= 7.477935D-01 Symmetry=e+ - MO Center= 1.4D-15, -1.1D-14, -3.3D-07, r^2= 4.6D+00 + Vector 51 Occ=0.000000D+00 E=-4.850720D+00 + MO Center= 2.4D-11, -2.0D-06, 2.8D-11, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.421560 6 O py 106 -0.421560 7 O py - 95 -0.396457 6 O py 109 0.396458 7 O py - 65 0.390938 4 O pz 79 -0.390938 5 O pz - 68 -0.358380 4 O pz 82 0.358380 5 O pz - 91 0.227427 6 O px 105 -0.227427 7 O px + 94 0.589013 6 O s 108 0.589014 7 O s + 97 0.516030 6 O py 111 -0.516030 7 O py + 93 0.188446 6 O s 95 -0.188575 6 O s + 107 0.188446 7 O s 109 -0.188575 7 O s + 36 -0.145779 1 Zn d 2 106 0.130226 6 O d 2 - Vector 52 Occ=0.000000D+00 E= 7.477935D-01 Symmetry=e+ - MO Center= -9.7D-16, -3.4D-15, -3.3D-07, r^2= 4.6D+00 + Vector 52 Occ=0.000000D+00 E=-4.848980D+00 + MO Center= 2.5D-11, 2.0D-06, 2.8D-11, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.421560 6 O px 105 -0.421560 7 O px - 94 -0.396457 6 O px 108 0.396458 7 O px - 37 0.390938 2 O pz 51 -0.390938 3 O pz - 40 -0.358380 2 O pz 54 0.358380 3 O pz - 92 -0.227427 6 O py 106 0.227427 7 O py + 94 0.574014 6 O s 108 -0.574013 7 O s + 97 0.516511 6 O py 111 0.516511 7 O py + 93 0.187161 6 O s 107 -0.187161 7 O s + 106 0.131271 6 O d 2 120 -0.131270 7 O d 2 + 95 -0.118177 6 O s 109 0.118177 7 O s - Vector 53 Occ=0.000000D+00 E= 8.178062D-01 Symmetry=a - MO Center= 1.2D-15, -5.2D-15, 1.2D-04, r^2= 7.1D+00 + Vector 53 Occ=0.000000D+00 E=-3.718372D+00 + MO Center= -3.2D-09, -2.2D-08, -1.8D-08, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.867144 6 O s 103 0.867092 7 O s - 90 -0.855440 6 O s 104 -0.855384 7 O s - 33 -0.390525 2 O s 47 -0.390525 3 O s - 61 -0.390525 4 O s 75 -0.390525 5 O s - 34 0.374117 2 O s 48 0.374117 3 O s + 95 0.970169 6 O s 109 0.970169 7 O s + 94 -0.785214 6 O s 108 -0.785214 7 O s + 100 -0.591404 6 O py 114 0.591404 7 O py + 67 -0.567878 4 O s 81 -0.567878 5 O s + 31 0.540637 1 Zn d 2 39 -0.479673 2 O s - Vector 54 Occ=0.000000D+00 E= 8.268136D-01 Symmetry=a - MO Center= -3.2D-16, 7.6D-18, -1.2D-04, r^2= 7.5D+00 + Vector 54 Occ=0.000000D+00 E=-3.693001D+00 + MO Center= -3.4D-08, -1.6D-10, -7.3D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 90 -0.929868 6 O s 104 0.929920 7 O s - 89 0.867699 6 O s 103 -0.867752 7 O s - 93 0.454128 6 O pz 107 0.454141 7 O pz - 96 -0.416688 6 O pz 110 -0.416702 7 O pz - 14 0.246235 1 Zn pz 88 0.165174 6 O s + 39 0.968413 2 O s 53 0.968413 3 O s + 67 -0.934690 4 O s 81 -0.934690 5 O s + 38 -0.740204 2 O s 52 -0.740204 3 O s + 66 0.711697 4 O s 80 0.711697 5 O s + 29 0.590311 1 Zn d 0 43 -0.556822 2 O px - Vector 55 Occ=0.000000D+00 E= 8.395739D-01 Symmetry=b - MO Center= -5.1D-15, -1.5D-14, 4.9D-07, r^2= 7.0D+00 + Vector 55 Occ=0.000000D+00 E=-3.671288D+00 + MO Center= -1.7D-10, -2.4D-10, 8.5D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.706928 2 O s 47 0.706928 3 O s - 61 -0.706928 4 O s 75 -0.706928 5 O s - 34 -0.692211 2 O s 48 -0.692211 3 O s - 62 0.692211 4 O s 76 0.692211 5 O s - 38 -0.261653 2 O px 52 0.261653 3 O px + 67 1.761981 4 O s 81 -1.761981 5 O s + 18 1.740471 1 Zn pz 66 -1.050703 4 O s + 80 1.050703 5 O s 73 1.000630 4 O pz + 87 1.000630 5 O pz 70 -0.318569 4 O pz + 84 -0.318569 5 O pz 15 -0.305564 1 Zn pz - Vector 56 Occ=0.000000D+00 E= 8.553587D-01 Symmetry=e+ - MO Center= 2.9D-15, 2.3D-14, -3.0D-09, r^2= 7.1D+00 + Vector 56 Occ=0.000000D+00 E=-3.668364D+00 + MO Center= 3.2D-08, -3.7D-10, -4.3D-10, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.707717 4 O s 76 -0.707717 5 O s - 61 -0.638001 4 O s 75 0.638001 5 O s - 34 -0.578717 2 O s 48 0.578717 3 O s - 33 0.521709 2 O s 47 -0.521709 3 O s - 64 -0.364938 4 O py 78 -0.364938 5 O py + 39 -1.760482 2 O s 53 1.760482 3 O s + 16 1.736473 1 Zn px 38 1.050528 2 O s + 52 -1.050528 3 O s 43 0.999826 2 O px + 57 0.999826 3 O px 40 -0.318502 2 O px + 54 -0.318502 3 O px 13 -0.303957 1 Zn px - Vector 57 Occ=0.000000D+00 E= 8.553587D-01 Symmetry=e+ - MO Center= -5.7D-16, 7.5D-15, -3.0D-09, r^2= 7.1D+00 + Vector 57 Occ=0.000000D+00 E=-3.636617D+00 + MO Center= -1.2D-10, 1.7D-08, -4.1D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.707717 2 O s 48 -0.707717 3 O s - 33 -0.638001 2 O s 47 0.638001 3 O s - 62 0.578717 4 O s 76 -0.578717 5 O s - 61 -0.521709 4 O s 75 0.521709 5 O s - 35 -0.364938 2 O px 49 -0.364938 3 O px + 95 -1.529636 6 O s 109 1.529636 7 O s + 17 1.411295 1 Zn py 94 0.986484 6 O s + 108 -0.986484 7 O s 100 0.899767 6 O py + 114 0.899767 7 O py 14 -0.327011 1 Zn py + 97 -0.323556 6 O py 111 -0.323556 7 O py - Vector 58 Occ=0.000000D+00 E= 9.108953D-01 Symmetry=e+ - MO Center= 3.4D-15, -1.5D-15, 8.9D-10, r^2= 5.4D+00 + Vector 58 Occ=0.000000D+00 E=-3.414533D+00 + MO Center= 4.0D-09, 4.1D-09, 4.0D-09, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.652568 2 O py 53 0.652568 3 O py - 36 -0.539680 2 O py 50 -0.539680 3 O py - 95 -0.401863 6 O py 109 -0.401863 7 O py - 92 0.384095 6 O py 106 0.384095 7 O py - 13 -0.242751 1 Zn py 67 -0.103880 4 O py + 4 2.464291 1 Zn s 3 -1.579393 1 Zn s + 39 -1.074156 2 O s 53 -1.074156 3 O s + 67 -1.063923 4 O s 81 -1.063923 5 O s + 2 0.946370 1 Zn s 95 -0.924594 6 O s + 109 -0.924594 7 O s 38 0.655327 2 O s - Vector 59 Occ=0.000000D+00 E= 9.108953D-01 Symmetry=e+ - MO Center= -1.9D-16, 7.5D-15, 8.9D-10, r^2= 5.4D+00 + Vector 59 Occ=0.000000D+00 E=-3.259113D+00 + MO Center= -1.9D-11, -1.0D-09, -1.4D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.652568 4 O px 80 0.652568 5 O px - 63 -0.539680 4 O px 77 -0.539680 5 O px - 94 -0.401863 6 O px 108 -0.401863 7 O px - 91 0.384095 6 O px 105 0.384095 7 O px - 12 -0.242751 1 Zn px 38 -0.103880 2 O px + 33 1.097628 1 Zn d -1 28 -0.430425 1 Zn d -1 + 69 0.165313 4 O py 83 -0.165313 5 O py + 98 -0.153944 6 O pz 112 0.153944 7 O pz + 23 0.082102 1 Zn d -1 75 -0.081180 4 O d -1 + 89 -0.081180 5 O d -1 103 -0.072853 6 O d -1 - Vector 60 Occ=0.000000D+00 E= 9.534496D-01 Symmetry=e+ - MO Center= -1.1D-16, 6.7D-15, 1.2D-07, r^2= 5.8D+00 + Vector 60 Occ=0.000000D+00 E=-3.258356D+00 + MO Center= -6.0D-10, -1.0D-09, -4.3D-11, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.874358 1 Zn px 94 -0.679718 6 O px - 108 -0.679718 7 O px 91 0.552065 6 O px - 105 0.552065 7 O px 66 -0.495263 4 O px - 80 -0.495263 5 O px 63 0.351715 4 O px - 77 0.351715 5 O px 38 0.284087 2 O px + 32 1.098458 1 Zn d -2 27 -0.430408 1 Zn d -2 + 41 -0.164679 2 O py 55 0.164679 3 O py + 96 -0.154228 6 O px 110 0.154228 7 O px + 22 0.081800 1 Zn d -2 46 -0.080522 2 O d -2 + 60 -0.080522 3 O d -2 102 -0.073048 6 O d -2 - Vector 61 Occ=0.000000D+00 E= 9.534496D-01 Symmetry=e+ - MO Center= -1.6D-16, -3.5D-15, 1.2D-07, r^2= 5.8D+00 + Vector 61 Occ=0.000000D+00 E=-3.226332D+00 + MO Center= -6.0D-10, -2.5D-11, -1.5D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.874358 1 Zn py 95 -0.679718 6 O py - 109 -0.679718 7 O py 92 0.552065 6 O py - 106 0.552065 7 O py 39 -0.495263 2 O py - 53 -0.495263 3 O py 36 0.351715 2 O py - 50 0.351715 3 O py 67 0.284087 4 O py + 35 1.047847 1 Zn d 1 30 -0.427271 1 Zn d 1 + 68 -0.173572 4 O px 82 0.173572 5 O px + 42 0.172564 2 O pz 56 -0.172564 3 O pz + 77 -0.088360 4 O d 1 91 -0.088360 5 O d 1 + 49 -0.087410 2 O d 1 63 -0.087410 3 O d 1 - Vector 62 Occ=0.000000D+00 E= 9.576898D-01 Symmetry=b - MO Center= -9.6D-15, 1.7D-14, -3.5D-07, r^2= 5.2D+00 + Vector 62 Occ=0.000000D+00 E=-2.784964D+00 + MO Center= -1.4D-09, 3.8D-11, -3.2D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.536095 2 O pz 54 0.536095 3 O pz - 68 -0.536095 4 O pz 82 -0.536095 5 O pz - 37 -0.481143 2 O pz 51 -0.481143 3 O pz - 65 0.481143 4 O pz 79 0.481143 5 O pz + 72 -0.510849 4 O py 86 -0.510849 5 O py + 44 0.508003 2 O py 58 0.508003 3 O py + 41 -0.312450 2 O py 55 -0.312450 3 O py + 69 0.313849 4 O py 83 0.313849 5 O py + 75 -0.249820 4 O d -1 89 0.249820 5 O d -1 - Vector 63 Occ=0.000000D+00 E= 9.839587D-01 Symmetry=a - MO Center= -2.7D-15, 1.1D-14, -2.0D-07, r^2= 5.5D+00 + Vector 63 Occ=0.000000D+00 E=-2.727190D+00 + MO Center= -4.3D-10, -2.9D-09, -4.8D-09, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.863287 1 Zn pz 40 -0.602680 2 O pz - 54 -0.602680 3 O pz 68 -0.602680 4 O pz - 82 -0.602680 5 O pz 37 0.466598 2 O pz - 51 0.466598 3 O pz 65 0.466598 4 O pz - 79 0.466598 5 O pz 96 0.281999 6 O pz + 71 0.562169 4 O px 85 0.562169 5 O px + 99 -0.453457 6 O px 113 -0.453457 7 O px + 68 -0.333922 4 O px 82 -0.333922 5 O px + 96 0.281648 6 O px 110 0.281648 7 O px + 77 -0.272770 4 O d 1 91 0.272770 5 O d 1 - Vector 64 Occ=0.000000D+00 E= 1.010050D+00 Symmetry=a - MO Center= 1.8D-16, -3.8D-15, -2.7D-06, r^2= 6.0D+00 + Vector 64 Occ=0.000000D+00 E=-2.725214D+00 + MO Center= -2.0D-09, -3.1D-09, -2.8D-10, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.080230 1 Zn s 5 -0.733986 1 Zn s - 96 0.701195 6 O pz 110 -0.701194 7 O pz - 93 -0.551568 6 O pz 107 0.551569 7 O pz - 33 -0.365302 2 O s 47 -0.365302 3 O s - 61 -0.365302 4 O s 75 -0.365302 5 O s + 45 0.561135 2 O pz 59 0.561135 3 O pz + 101 -0.454933 6 O pz 115 -0.454933 7 O pz + 42 -0.333344 2 O pz 56 -0.333344 3 O pz + 98 0.282306 6 O pz 112 0.282306 7 O pz + 49 0.271747 2 O d 1 63 -0.271747 3 O d 1 - Vector 65 Occ=0.000000D+00 E= 1.035904D+00 Symmetry=a - MO Center= -1.0D-15, -1.6D-14, 7.3D-07, r^2= 5.1D+00 + Vector 65 Occ=0.000000D+00 E=-2.532454D+00 + MO Center= 1.5D-09, -2.5D-11, 3.7D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.888720 1 Zn s 5 -0.649403 1 Zn s - 38 0.537325 2 O px 52 -0.537325 3 O px - 67 0.537325 4 O py 81 -0.537325 5 O py - 90 0.468447 6 O s 104 0.468444 7 O s - 89 -0.458729 6 O s 103 -0.458727 7 O s + 71 0.491671 4 O px 85 -0.491671 5 O px + 45 0.488660 2 O pz 59 -0.488660 3 O pz + 77 -0.323672 4 O d 1 91 -0.323672 5 O d 1 + 49 0.321273 2 O d 1 63 0.321273 3 O d 1 + 42 -0.310850 2 O pz 56 0.310850 3 O pz - Vector 66 Occ=0.000000D+00 E= 1.046659D+00 Symmetry=a - MO Center= -2.6D-15, 1.5D-15, 3.1D-10, r^2= 5.5D+00 + Vector 66 Occ=0.000000D+00 E=-2.507113D+00 + MO Center= -1.9D-11, 1.6D-10, 3.8D-10, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.600009 2 O py 53 -0.600009 3 O py - 66 -0.600009 4 O px 80 0.600009 5 O px - 36 -0.471295 2 O py 50 0.471295 3 O py - 63 0.471295 4 O px 77 -0.471295 5 O px + 72 0.564989 4 O py 86 -0.564989 5 O py + 101 0.423936 6 O pz 115 -0.423936 7 O pz + 75 0.351680 4 O d -1 89 0.351680 5 O d -1 + 69 -0.335174 4 O py 83 0.335174 5 O py + 98 -0.281568 6 O pz 112 0.281568 7 O pz - Vector 67 Occ=0.000000D+00 E= 1.063118D+00 Symmetry=e+ - MO Center= 1.3D-15, 5.7D-15, 2.9D-07, r^2= 5.6D+00 + Vector 67 Occ=0.000000D+00 E=-2.504979D+00 + MO Center= 1.2D-10, 6.9D-10, -4.7D-11, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.573856 4 O pz 82 -0.573856 5 O pz - 95 -0.562772 6 O py 109 0.562772 7 O py - 65 -0.482806 4 O pz 79 0.482806 5 O pz - 92 0.466931 6 O py 106 -0.466930 7 O py - 40 0.109993 2 O pz 54 -0.109993 3 O pz + 44 0.564050 2 O py 58 -0.564050 3 O py + 99 -0.425852 6 O px 113 0.425852 7 O px + 46 -0.350283 2 O d -2 60 -0.350283 3 O d -2 + 41 -0.334870 2 O py 55 0.334870 3 O py + 96 0.282123 6 O px 110 -0.282123 7 O px - Vector 68 Occ=0.000000D+00 E= 1.063118D+00 Symmetry=e+ - MO Center= 1.1D-14, 1.6D-15, 2.9D-07, r^2= 5.6D+00 + Vector 68 Occ=0.000000D+00 E=-2.480096D+00 + MO Center= -1.4D-09, 2.9D-10, -3.7D-09, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.573856 2 O pz 54 -0.573856 3 O pz - 94 -0.562772 6 O px 108 0.562772 7 O px - 37 -0.482806 2 O pz 51 0.482806 3 O pz - 91 0.466931 6 O px 105 -0.466930 7 O px - 68 -0.109993 4 O pz 82 0.109993 5 O pz + 36 2.076115 1 Zn d 2 95 1.738082 6 O s + 109 1.738082 7 O s 34 1.176550 1 Zn d 0 + 39 -0.856688 2 O s 53 -0.856688 3 O s + 67 -0.831671 4 O s 81 -0.831671 5 O s + 94 -0.509757 6 O s 108 -0.509757 7 O s - Vector 69 Occ=0.000000D+00 E= 1.088729D+00 Symmetry=b - MO Center= -3.3D-16, -3.7D-14, -1.2D-07, r^2= 3.1D+00 + Vector 69 Occ=0.000000D+00 E=-2.378203D+00 + MO Center= -2.0D-09, -2.5D-09, -4.7D-09, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.473014 2 O px 52 -0.473014 3 O px - 67 -0.473014 4 O py 81 0.473014 5 O py - 35 -0.407874 2 O px 49 0.407874 3 O px - 64 0.407874 4 O py 78 -0.407874 5 O py - 33 0.367767 2 O s 34 -0.368981 2 O s + 34 2.018980 1 Zn d 0 67 -1.492513 4 O s + 81 -1.492513 5 O s 39 1.473756 2 O s + 53 1.473756 3 O s 36 -1.135072 1 Zn d 2 + 66 0.415822 4 O s 80 0.415822 5 O s + 38 -0.411025 2 O s 52 -0.411025 3 O s - Vector 70 Occ=0.000000D+00 E= 1.290488D+00 Symmetry=a - MO Center= -3.9D-16, -7.1D-15, 3.5D-07, r^2= 4.2D+00 + Vector 70 Occ=0.000000D+00 E=-2.340582D+00 + MO Center= 1.0D-09, 8.0D-10, 2.9D-09, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.412903 1 Zn pz 90 -1.365903 6 O s - 104 1.365898 7 O s 96 1.037442 6 O pz - 110 1.037441 7 O pz 89 0.920081 6 O s - 103 -0.920079 7 O s 93 -0.511854 6 O pz - 107 -0.511855 7 O pz 11 -0.147030 1 Zn pz + 17 1.147254 1 Zn py 95 -0.813022 6 O s + 109 0.813022 7 O s 44 -0.513426 2 O py + 58 -0.513426 3 O py 72 -0.509921 4 O py + 86 -0.509921 5 O py 94 0.464869 6 O s + 108 -0.464869 7 O s 14 -0.383738 1 Zn py - Vector 71 Occ=0.000000D+00 E= 1.348381D+00 Symmetry=e+ - MO Center= -2.0D-14, 6.3D-14, 3.0D-07, r^2= 4.0D+00 + Vector 71 Occ=0.000000D+00 E=-2.322604D+00 + MO Center= 5.2D-10, 1.6D-09, -7.4D-10, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.483848 1 Zn px 34 -1.399661 2 O s - 48 1.399661 3 O s 38 0.985083 2 O px - 52 0.985083 3 O px 33 0.867479 2 O s - 47 -0.867479 3 O s 13 0.840239 1 Zn py - 62 -0.792567 4 O s 76 0.792567 5 O s + 18 1.078840 1 Zn pz 67 0.806376 4 O s + 81 -0.806376 5 O s 101 -0.518457 6 O pz + 115 -0.518457 7 O pz 66 -0.444236 4 O s + 80 0.444236 5 O s 45 -0.429770 2 O pz + 59 -0.429770 3 O pz 15 -0.334190 1 Zn pz - Vector 72 Occ=0.000000D+00 E= 1.348381D+00 Symmetry=e+ - MO Center= 7.9D-14, 1.3D-13, 3.0D-07, r^2= 4.0D+00 + Vector 72 Occ=0.000000D+00 E=-2.322140D+00 + MO Center= -1.1D-10, 1.3D-09, 1.2D-09, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.483848 1 Zn py 62 -1.399661 4 O s - 76 1.399661 5 O s 67 0.985083 4 O py - 81 0.985083 5 O py 61 0.867479 4 O s - 75 -0.867479 5 O s 12 -0.840239 1 Zn px - 34 0.792567 2 O s 48 -0.792567 3 O s + 16 1.084740 1 Zn px 39 -0.808988 2 O s + 53 0.808988 3 O s 99 -0.521361 6 O px + 113 -0.521361 7 O px 38 0.444856 2 O s + 52 -0.444856 3 O s 71 -0.429672 4 O px + 85 -0.429672 5 O px 13 -0.335652 1 Zn px - Vector 73 Occ=0.000000D+00 E= 1.373034D+00 Symmetry=e+ - MO Center= 2.9D-15, -1.0D-14, -3.9D-07, r^2= 1.7D+00 + Vector 73 Occ=0.000000D+00 E=-2.216686D+00 + MO Center= 2.0D-10, 8.6D-10, -9.2D-08, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.721389 1 Zn d -1 23 -0.722613 1 Zn d 1 - 16 -0.435417 1 Zn d -1 18 0.436156 1 Zn d 1 - 40 -0.192646 2 O pz 54 0.192646 3 O pz - 68 -0.192319 4 O pz 82 0.192319 5 O pz - 94 -0.136247 6 O px 95 -0.136016 6 O py + 74 0.651181 4 O d -2 88 0.651181 5 O d -2 + 32 0.397551 1 Zn d -2 99 -0.297772 6 O px + 113 0.297772 7 O px 44 -0.225240 2 O py + 58 0.225240 3 O py 102 0.143402 6 O d -2 + 116 0.143402 7 O d -2 96 0.130842 6 O px - Vector 74 Occ=0.000000D+00 E= 1.373034D+00 Symmetry=e+ - MO Center= -2.1D-15, -1.1D-14, -3.9D-07, r^2= 1.7D+00 + Vector 74 Occ=0.000000D+00 E=-2.213453D+00 + MO Center= -4.0D-08, 8.6D-10, 3.5D-10, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.722613 1 Zn d -1 23 0.721389 1 Zn d 1 - 16 -0.436156 1 Zn d -1 18 -0.435417 1 Zn d 1 - 40 0.192319 2 O pz 54 -0.192319 3 O pz - 68 -0.192646 4 O pz 82 0.192646 5 O pz - 94 0.136016 6 O px 95 -0.136247 6 O py + 47 0.650007 2 O d -1 61 0.650007 3 O d -1 + 33 0.402608 1 Zn d -1 101 -0.300737 6 O pz + 115 0.300737 7 O pz 72 0.225967 4 O py + 86 -0.225967 5 O py 103 0.145671 6 O d -1 + 117 0.145671 7 O d -1 98 0.132176 6 O pz - Vector 75 Occ=0.000000D+00 E= 1.378065D+00 Symmetry=b - MO Center= 8.5D-16, 3.7D-15, 2.7D-10, r^2= 1.7D+00 + Vector 75 Occ=0.000000D+00 E=-2.177098D+00 + MO Center= 3.5D-12, 9.0D-12, 9.1D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.025496 1 Zn d -2 15 -0.617185 1 Zn d -2 - 39 -0.229784 2 O py 53 0.229784 3 O py - 66 -0.229784 4 O px 80 0.229784 5 O px - 36 0.134959 2 O py 50 -0.134959 3 O py - 63 0.134959 4 O px 77 -0.134959 5 O px + 74 0.707094 4 O d -2 88 -0.707094 5 O d -2 - Vector 76 Occ=0.000000D+00 E= 1.383003D+00 Symmetry=a - MO Center= -6.0D-14, 1.1D-14, -2.6D-06, r^2= 4.7D+00 + Vector 76 Occ=0.000000D+00 E=-2.175754D+00 + MO Center= 1.3D-12, 6.2D-11, -1.0D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.754223 1 Zn s 34 -1.322069 2 O s - 48 -1.322069 3 O s 62 -1.322069 4 O s - 76 -1.322069 5 O s 90 -1.219628 6 O s - 104 -1.219632 7 O s 5 0.980605 1 Zn s - 33 0.788796 2 O s 47 0.788796 3 O s + 78 0.702912 4 O d 2 92 -0.702912 5 O d 2 + 49 0.058500 2 O d 1 63 -0.058500 3 O d 1 + 103 0.043032 6 O d -1 117 -0.043032 7 O d -1 + 101 -0.027773 6 O pz 115 -0.027773 7 O pz - Vector 77 Occ=0.000000D+00 E= 1.599201D+00 Symmetry=b - MO Center= -9.9D-16, -1.9D-13, -2.7D-08, r^2= 2.8D+00 + Vector 77 Occ=0.000000D+00 E=-2.173267D+00 + MO Center= 3.9D-08, 9.9D-12, 3.8D-11, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.083784 1 Zn d 2 19 -0.509771 1 Zn d 2 - 34 -0.483775 2 O s 48 -0.483775 3 O s - 62 0.483775 4 O s 76 0.483775 5 O s - 38 0.417276 2 O px 52 -0.417276 3 O px - 67 -0.417276 4 O py 81 0.417276 5 O py + 47 0.707094 2 O d -1 61 -0.707094 3 O d -1 - Vector 78 Occ=0.000000D+00 E= 1.618459D+00 Symmetry=a - MO Center= -2.8D-15, -5.3D-14, -1.1D-06, r^2= 2.9D+00 + Vector 78 Occ=0.000000D+00 E=-2.172009D+00 + MO Center= -5.2D-09, 6.2D-11, 1.6D-11, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.069322 1 Zn d 0 17 -0.521196 1 Zn d 0 - 90 -0.498970 6 O s 104 -0.498972 7 O s - 96 0.459740 6 O pz 110 -0.459741 7 O pz - 89 0.388389 6 O s 103 0.388390 7 O s - 34 0.291215 2 O s 48 0.291215 3 O s + 48 0.606127 2 O d 0 62 -0.606127 3 O d 0 + 50 0.355942 2 O d 2 64 -0.355942 3 O d 2 + 77 0.059039 4 O d 1 91 -0.059039 5 O d 1 + 102 -0.043025 6 O d -2 116 0.043025 7 O d -2 + 99 0.027332 6 O px 113 0.027332 7 O px - Vector 79 Occ=0.000000D+00 E= 2.529613D+00 Symmetry=e+ - MO Center= 2.0D-12, -1.8D-12, 1.9D-08, r^2= 4.4D+00 + Vector 79 Occ=0.000000D+00 E=-2.115314D+00 + MO Center= 7.9D-09, -2.3D-08, 1.7D-08, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.541631 2 O d -2 55 -0.541631 3 O d -2 - 73 -0.440152 4 O d 2 87 0.440152 5 O d 2 - 69 0.079083 4 O d -2 83 -0.079083 5 O d -2 - 45 0.064266 2 O d 2 59 -0.064266 3 O d 2 - 71 0.046900 4 O d 0 85 -0.046900 5 O d 0 + 34 0.640380 1 Zn d 0 39 0.473005 2 O s + 53 0.473005 3 O s 67 -0.465528 4 O s + 81 -0.465528 5 O s 104 0.407277 6 O d 0 + 118 0.407277 7 O d 0 36 -0.384169 1 Zn d 2 + 78 0.358954 4 O d 2 92 0.358954 5 O d 2 - Vector 80 Occ=0.000000D+00 E= 2.529613D+00 Symmetry=e+ - MO Center= -5.0D-12, -3.6D-11, 1.9D-08, r^2= 4.4D+00 + Vector 80 Occ=0.000000D+00 E=-2.107453D+00 + MO Center= -2.0D-10, -3.6D-08, -4.4D-10, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.541631 4 O d -2 83 -0.541631 5 O d -2 - 45 0.440152 2 O d 2 59 -0.440152 3 O d 2 - 41 -0.079083 2 O d -2 55 0.079083 3 O d -2 - 73 0.064266 4 O d 2 87 -0.064266 5 O d 2 - 43 0.046900 2 O d 0 57 -0.046900 3 O d 0 + 35 0.701482 1 Zn d 1 105 0.563804 6 O d 1 + 119 0.563804 7 O d 1 45 0.360054 2 O pz + 59 -0.360054 3 O pz 71 -0.356669 4 O px + 85 0.356669 5 O px 49 0.252908 2 O d 1 + 63 0.252908 3 O d 1 77 0.252408 4 O d 1 - Vector 81 Occ=0.000000D+00 E= 2.532519D+00 Symmetry=a - MO Center= 2.5D-12, 3.2D-11, 6.7D-10, r^2= 4.4D+00 + Vector 81 Occ=0.000000D+00 E=-2.035442D+00 + MO Center= -3.4D-11, 2.3D-08, -7.4D-11, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.499867 2 O d -2 55 0.499867 3 O d -2 - 69 -0.499867 4 O d -2 83 -0.499867 5 O d -2 - 39 -0.028302 2 O py 53 0.028302 3 O py - 66 0.028302 4 O px 80 -0.028302 5 O px + 104 0.607976 6 O d 0 118 -0.607976 7 O d 0 + 106 -0.350409 6 O d 2 120 0.350409 7 O d 2 + 75 -0.059876 4 O d -1 89 0.059876 5 O d -1 + 46 -0.058933 2 O d -2 60 0.058933 3 O d -2 - Vector 82 Occ=0.000000D+00 E= 2.539811D+00 Symmetry=e+ - MO Center= 5.1D-14, 2.3D-12, 8.8D-05, r^2= 4.7D+00 + Vector 82 Occ=0.000000D+00 E=-2.034382D+00 + MO Center= 3.8D-12, 2.5D-08, 8.0D-12, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.590905 6 O d 1 114 -0.590870 7 O d 1 - 45 -0.299600 2 O d 2 59 0.299600 3 O d 2 - 69 0.236114 4 O d -2 83 -0.236114 5 O d -2 - 43 -0.062168 2 O d 0 57 0.062168 3 O d 0 - 12 0.040030 1 Zn px 34 -0.035958 2 O s + 105 0.707107 6 O d 1 119 -0.707107 7 O d 1 - Vector 83 Occ=0.000000D+00 E= 2.539811D+00 Symmetry=e+ - MO Center= 5.5D-14, -1.1D-12, 8.8D-05, r^2= 4.7D+00 + Vector 83 Occ=0.000000D+00 E=-1.947550D+00 + MO Center= -3.7D-08, -1.6D-09, -1.5D-07, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.590905 6 O d -1 112 -0.590870 7 O d -1 - 73 -0.299600 4 O d 2 87 0.299600 5 O d 2 - 41 -0.236114 2 O d -2 55 0.236114 3 O d -2 - 71 0.062168 4 O d 0 85 -0.062168 5 O d 0 - 13 -0.040030 1 Zn py 62 0.035958 4 O s + 5 0.671129 1 Zn s 4 0.560109 1 Zn s + 3 -0.554963 1 Zn s 76 -0.535152 4 O d 0 + 90 -0.535152 5 O d 0 67 -0.352460 4 O s + 81 -0.352460 5 O s 95 -0.345873 6 O s + 109 -0.345873 7 O s 2 0.338036 1 Zn s - Vector 84 Occ=0.000000D+00 E= 2.553281D+00 Symmetry=e+ - MO Center= -5.0D-13, -3.2D-13, -7.9D-05, r^2= 4.7D+00 + Vector 84 Occ=0.000000D+00 E=-1.941616D+00 + MO Center= -2.2D-08, 1.1D-08, -4.3D-08, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.646931 6 O d 1 114 0.646960 7 O d 1 - 44 -0.257439 2 O d 1 58 -0.257439 3 O d 1 - 98 -0.090810 6 O d -1 112 -0.090814 7 O d -1 - 72 0.069792 4 O d 1 86 0.069792 5 O d 1 - 23 0.051224 1 Zn d 1 70 0.036137 4 O d -1 + 35 0.519601 1 Zn d 1 77 0.418373 4 O d 1 + 91 0.418373 5 O d 1 49 0.415245 2 O d 1 + 63 0.415245 3 O d 1 105 -0.375986 6 O d 1 + 119 -0.375986 7 O d 1 45 0.124938 2 O pz + 59 -0.124938 3 O pz 71 -0.118073 4 O px - Vector 85 Occ=0.000000D+00 E= 2.553281D+00 Symmetry=e+ - MO Center= 1.5D-13, -3.3D-12, -7.9D-05, r^2= 4.7D+00 + Vector 85 Occ=0.000000D+00 E=-1.934527D+00 + MO Center= 1.9D-08, -1.8D-08, -2.6D-07, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.646931 6 O d -1 112 0.646960 7 O d -1 - 70 -0.257439 4 O d -1 84 -0.257439 5 O d -1 - 100 0.090810 6 O d 1 114 0.090814 7 O d 1 - 42 0.069792 2 O d -1 56 0.069792 3 O d -1 - 21 0.051224 1 Zn d -1 44 -0.036137 2 O d 1 + 18 0.835871 1 Zn pz 76 0.573896 4 O d 0 + 90 -0.573896 5 O d 0 67 0.381190 4 O s + 81 -0.381190 5 O s 73 0.328728 4 O pz + 87 0.328728 5 O pz 49 -0.322173 2 O d 1 + 63 0.322173 3 O d 1 15 -0.246107 1 Zn pz - Vector 86 Occ=0.000000D+00 E= 2.557379D+00 Symmetry=a - MO Center= 1.1D-13, 1.5D-12, 4.3D-06, r^2= 4.6D+00 + Vector 86 Occ=0.000000D+00 E=-1.932419D+00 + MO Center= -2.4D-06, -1.8D-08, 3.6D-08, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.537775 6 O d 0 113 -0.537773 7 O d 0 - 44 -0.324529 2 O d 1 58 0.324529 3 O d 1 - 70 0.324529 4 O d -1 84 -0.324529 5 O d -1 - 14 -0.093459 1 Zn pz 90 0.083740 6 O s - 104 -0.083739 7 O s 96 -0.066339 6 O pz + 16 0.822865 1 Zn px 50 -0.497947 2 O d 2 + 64 0.497948 3 O d 2 39 -0.376702 2 O s + 53 0.376702 3 O s 77 0.329316 4 O d 1 + 91 -0.329316 5 O d 1 43 0.325881 2 O px + 57 0.325881 3 O px 48 0.280878 2 O d 0 - Vector 87 Occ=0.000000D+00 E= 2.563190D+00 Symmetry=b - MO Center= -3.5D-14, -5.3D-13, -4.8D-03, r^2= 4.8D+00 + Vector 87 Occ=0.000000D+00 E=-1.932084D+00 + MO Center= 2.4D-06, 5.0D-10, 4.0D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.702831 6 O d -2 111 -0.704443 7 O d -2 - 42 0.049469 2 O d -1 56 -0.049469 3 O d -1 - 72 -0.049469 4 O d 1 86 0.049469 5 O d 1 + 50 0.454379 2 O d 2 64 0.454378 3 O d 2 + 76 -0.414056 4 O d 0 90 -0.414056 5 O d 0 + 48 -0.300888 2 O d 0 62 -0.300888 3 O d 0 + 29 0.197539 1 Zn d 0 40 0.195857 2 O px + 54 -0.195857 3 O px 43 -0.184919 2 O px - Vector 88 Occ=0.000000D+00 E= 2.563234D+00 Symmetry=b - MO Center= 2.4D-15, 2.4D-14, 4.8D-03, r^2= 4.8D+00 + Vector 88 Occ=0.000000D+00 E=-1.922746D+00 + MO Center= 5.3D-10, 1.5D-08, -3.3D-08, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.705221 6 O d -2 111 0.703611 7 O d -2 - 41 0.043480 2 O d -2 55 0.043480 3 O d -2 - 69 0.043480 4 O d -2 83 0.043480 5 O d -2 + 33 0.670082 1 Zn d -1 75 0.505899 4 O d -1 + 89 0.505899 5 O d -1 103 0.414174 6 O d -1 + 117 0.414174 7 O d -1 101 -0.324356 6 O pz + 115 0.324356 7 O pz 47 -0.210087 2 O d -1 + 61 -0.210087 3 O d -1 98 0.166300 6 O pz - Vector 89 Occ=0.000000D+00 E= 2.564458D+00 Symmetry=b - MO Center= 1.4D-15, -2.3D-15, -1.4D-03, r^2= 4.8D+00 + Vector 89 Occ=0.000000D+00 E=-1.920926D+00 + MO Center= -1.2D-08, 1.5D-08, 1.1D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.706045 6 O d 2 115 -0.706502 7 O d 2 + 32 0.675521 1 Zn d -2 46 0.505687 2 O d -2 + 60 0.505687 3 O d -2 102 0.416664 6 O d -2 + 116 0.416664 7 O d -2 99 -0.324382 6 O px + 113 0.324382 7 O px 74 -0.207397 4 O d -2 + 88 -0.207397 5 O d -2 96 0.166233 6 O px - Vector 90 Occ=0.000000D+00 E= 2.564613D+00 Symmetry=b - MO Center= -2.7D-15, -4.0D-14, 1.4D-03, r^2= 4.8D+00 + Vector 90 Occ=0.000000D+00 E=-1.906106D+00 + MO Center= 2.8D-09, -3.4D-08, 4.1D-09, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.705523 6 O d 2 115 0.705066 7 O d 2 - 43 -0.034042 2 O d 0 57 -0.034042 3 O d 0 - 71 0.034042 4 O d 0 85 0.034042 5 O d 0 + 106 0.547668 6 O d 2 120 0.547668 7 O d 2 + 36 -0.436518 1 Zn d 2 5 0.399785 1 Zn s + 95 -0.353850 6 O s 109 -0.353850 7 O s + 104 0.312778 6 O d 0 118 0.312778 7 O d 0 + 100 0.253910 6 O py 114 -0.253910 7 O py - Vector 91 Occ=0.000000D+00 E= 2.565890D+00 Symmetry=a - MO Center= -3.3D-11, -3.7D-10, -6.9D-09, r^2= 4.4D+00 + Vector 91 Occ=0.000000D+00 E=-1.895206D+00 + MO Center= 6.1D-09, 3.2D-08, 2.1D-08, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.500000 2 O d -1 56 -0.500000 3 O d -1 - 72 0.500000 4 O d 1 86 -0.500000 5 O d 1 + 106 0.413827 6 O d 2 120 -0.413827 7 O d 2 + 17 0.401662 1 Zn py 75 -0.364313 4 O d -1 + 89 0.364313 5 O d -1 46 0.352180 2 O d -2 + 60 -0.352180 3 O d -2 104 0.236422 6 O d 0 + 118 -0.236422 7 O d 0 95 -0.213096 6 O s - Vector 92 Occ=0.000000D+00 E= 2.566284D+00 Symmetry=b - MO Center= -2.8D-10, -3.5D-09, 2.4D-07, r^2= 4.4D+00 + Vector 92 Occ=0.000000D+00 E=-1.813276D+00 + MO Center= 9.9D-10, -1.1D-10, 2.0D-09, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.497546 2 O d -1 56 -0.497546 3 O d -1 - 72 -0.497546 4 O d 1 86 0.497546 5 O d 1 - 97 -0.069961 6 O d -2 111 0.069961 7 O d -2 + 75 0.417519 4 O d -1 89 -0.417519 5 O d -1 + 46 0.410782 2 O d -2 60 -0.410782 3 O d -2 + 72 -0.318243 4 O py 86 -0.318243 5 O py + 44 0.287480 2 O py 58 0.287480 3 O py + 104 0.083034 6 O d 0 118 -0.083034 7 O d 0 - Vector 93 Occ=0.000000D+00 E= 2.566330D+00 Symmetry=e+ - MO Center= -1.6D-10, 3.9D-09, -1.2D-07, r^2= 4.4D+00 + Vector 93 Occ=0.000000D+00 E=-1.808324D+00 + MO Center= 1.4D-09, 1.3D-10, -1.5D-08, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.699842 4 O d 1 86 0.699842 5 O d 1 - 44 0.084038 2 O d 1 58 0.084038 3 O d 1 - 100 -0.041895 6 O d 1 114 -0.041895 7 O d 1 - 42 0.036858 2 O d -1 56 0.036858 3 O d -1 + 77 0.502171 4 O d 1 91 -0.502171 5 O d 1 + 71 0.495833 4 O px 85 0.495833 5 O px + 16 -0.411012 1 Zn px 50 0.165898 2 O d 2 + 64 -0.165898 3 O d 2 48 -0.150697 2 O d 0 + 62 0.150697 3 O d 0 13 0.119896 1 Zn px - Vector 94 Occ=0.000000D+00 E= 2.566330D+00 Symmetry=e+ - MO Center= 4.8D-10, 2.4D-11, -1.2D-07, r^2= 4.4D+00 + Vector 94 Occ=0.000000D+00 E=-1.805846D+00 + MO Center= -7.2D-09, 1.4D-10, 2.7D-09, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.699842 2 O d -1 56 0.699842 3 O d -1 - 70 0.084038 4 O d -1 84 0.084038 5 O d -1 - 98 -0.041895 6 O d -1 112 -0.041895 7 O d -1 - 72 -0.036858 4 O d 1 86 -0.036858 5 O d 1 + 49 -0.507778 2 O d 1 63 0.507778 3 O d 1 + 45 0.493313 2 O pz 59 0.493313 3 O pz + 18 -0.398144 1 Zn pz 76 -0.209267 4 O d 0 + 90 0.209267 5 O d 0 15 0.116230 1 Zn pz + 42 -0.116268 2 O pz 56 -0.116268 3 O pz - Vector 95 Occ=0.000000D+00 E= 2.568178D+00 Symmetry=b - MO Center= -6.7D-13, -8.9D-12, 5.4D-07, r^2= 4.4D+00 + Vector 95 Occ=0.000000D+00 E=-1.786840D+00 + MO Center= -1.6D-10, 2.9D-09, -1.8D-09, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.412508 2 O d 0 57 0.412508 3 O d 0 - 71 -0.412508 4 O d 0 85 -0.412508 5 O d 0 - 45 0.280041 2 O d 2 59 0.280041 3 O d 2 - 73 0.280041 4 O d 2 87 0.280041 5 O d 2 - 24 -0.064275 1 Zn d 2 101 0.045893 6 O d 2 + 17 0.607488 1 Zn py 106 0.392852 6 O d 2 + 120 -0.392852 7 O d 2 44 -0.387632 2 O py + 58 -0.387632 3 O py 72 -0.363383 4 O py + 86 -0.363383 5 O py 46 -0.243847 2 O d -2 + 60 0.243847 3 O d -2 104 0.223404 6 O d 0 - Vector 96 Occ=0.000000D+00 E= 2.570157D+00 Symmetry=a - MO Center= -8.7D-13, -1.1D-11, -2.6D-07, r^2= 4.4D+00 + Vector 96 Occ=0.000000D+00 E=-1.733156D+00 + MO Center= 1.0D-08, 1.6D-11, 2.2D-08, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.408611 2 O d 0 57 0.408611 3 O d 0 - 71 0.408611 4 O d 0 85 0.408611 5 O d 0 - 45 0.286089 2 O d 2 59 0.286089 3 O d 2 - 73 -0.286089 4 O d 2 87 -0.286089 5 O d 2 - 4 -0.155005 1 Zn s 34 0.068058 2 O s + 71 0.419274 4 O px 85 -0.419274 5 O px + 45 0.410596 2 O pz 59 -0.410596 3 O pz + 49 -0.368049 2 O d 1 63 -0.368049 3 O d 1 + 77 0.362713 4 O d 1 91 0.362713 5 O d 1 + 68 -0.117867 4 O px 82 0.117867 5 O px - Vector 97 Occ=0.000000D+00 E= 2.577253D+00 Symmetry=b - MO Center= -1.0D-13, -1.5D-12, 1.6D-08, r^2= 4.4D+00 + Vector 97 Occ=0.000000D+00 E=-1.729970D+00 + MO Center= 1.1D-10, -6.5D-08, 1.4D-10, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.499428 2 O d 1 58 -0.499428 3 O d 1 - 70 0.499428 4 O d -1 84 -0.499428 5 O d -1 - 101 -0.033029 6 O d 2 115 0.033029 7 O d 2 + 102 0.563623 6 O d -2 116 -0.563623 7 O d -2 + 99 0.440078 6 O px 113 0.440078 7 O px + 16 -0.264437 1 Zn px 19 0.123945 1 Zn px + 50 0.120207 2 O d 2 64 -0.120207 3 O d 2 + 96 -0.094546 6 O px 110 -0.094546 7 O px - Vector 98 Occ=0.000000D+00 E= 2.579405D+00 Symmetry=e+ - MO Center= 1.7D-12, -1.2D-13, -5.5D-06, r^2= 4.4D+00 + Vector 98 Occ=0.000000D+00 E=-1.729936D+00 + MO Center= 2.2D-11, -6.9D-08, 3.4D-10, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.624533 2 O d 0 57 -0.624533 3 O d 0 - 100 0.221399 6 O d 1 114 -0.221405 7 O d 1 - 69 -0.188140 4 O d -2 83 0.188140 5 O d -2 - 45 0.159060 2 O d 2 59 -0.159060 3 O d 2 - 12 -0.095425 1 Zn px 34 0.044576 2 O s + 103 0.564140 6 O d -1 117 -0.564140 7 O d -1 + 101 0.439778 6 O pz 115 0.439778 7 O pz + 18 -0.262291 1 Zn pz 21 0.123815 1 Zn pz + 76 -0.119747 4 O d 0 90 0.119747 5 O d 0 + 98 -0.094357 6 O pz 112 -0.094357 7 O pz - Vector 99 Occ=0.000000D+00 E= 2.579405D+00 Symmetry=e+ - MO Center= 1.2D-14, 2.2D-11, -5.5D-06, r^2= 4.4D+00 + Vector 99 Occ=0.000000D+00 E=-1.698264D+00 + MO Center= 1.3D-11, 7.1D-08, 1.2D-08, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.624533 4 O d 0 85 -0.624533 5 O d 0 - 98 -0.221399 6 O d -1 112 0.221405 7 O d -1 - 41 -0.188140 2 O d -2 55 0.188140 3 O d -2 - 73 -0.159060 4 O d 2 87 0.159060 5 O d 2 - 13 -0.095425 1 Zn py 62 0.044576 4 O s + 72 0.467728 4 O py 86 -0.467728 5 O py + 103 0.464319 6 O d -1 117 0.464319 7 O d -1 + 101 0.292209 6 O pz 115 -0.292209 7 O pz + 75 -0.287643 4 O d -1 89 -0.287643 5 O d -1 + 33 0.217855 1 Zn d -1 69 -0.134253 4 O py - Vector 100 Occ=0.000000D+00 E= 2.608103D+00 Symmetry=b - MO Center= 1.2D-13, 1.7D-12, 3.4D-08, r^2= 4.3D+00 + Vector 100 Occ=0.000000D+00 E=-1.697269D+00 + MO Center= 5.0D-09, 6.8D-08, 2.7D-11, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.492875 2 O d -2 55 0.492875 3 O d -2 - 69 0.492875 4 O d -2 83 0.492875 5 O d -2 - 20 0.271052 1 Zn d -2 15 -0.135440 1 Zn d -2 - 97 -0.061368 6 O d -2 111 -0.061368 7 O d -2 - 39 -0.025020 2 O py 53 0.025020 3 O py + 44 0.463660 2 O py 58 -0.463660 3 O py + 102 -0.462405 6 O d -2 116 -0.462405 7 O d -2 + 99 -0.297010 6 O px 113 0.297010 7 O px + 46 0.290391 2 O d -2 60 0.290391 3 O d -2 + 32 -0.208745 1 Zn d -2 41 -0.132870 2 O py - Vector 101 Occ=0.000000D+00 E= 2.628489D+00 Symmetry=e+ - MO Center= -3.5D-13, 2.9D-12, -2.2D-06, r^2= 4.4D+00 + Vector 101 Occ=0.000000D+00 E=-1.626898D+00 + MO Center= 6.9D-10, 5.3D-10, 1.5D-09, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.640709 4 O d -1 84 0.640709 5 O d -1 - 98 0.258629 6 O d -1 112 0.258631 7 O d -1 - 21 0.222206 1 Zn d -1 16 -0.111086 1 Zn d -1 - 44 -0.099989 2 O d 1 58 -0.099989 3 O d 1 - 42 -0.061056 2 O d -1 56 -0.061056 3 O d -1 + 36 2.677692 1 Zn d 2 95 2.294498 6 O s + 109 2.294498 7 O s 34 1.518040 1 Zn d 0 + 39 -1.032711 2 O s 53 -1.032711 3 O s + 67 -1.002166 4 O s 81 -1.002166 5 O s + 94 -0.700155 6 O s 108 -0.700155 7 O s - Vector 102 Occ=0.000000D+00 E= 2.628489D+00 Symmetry=e+ - MO Center= 6.1D-13, 1.4D-13, -2.2D-06, r^2= 4.4D+00 + Vector 102 Occ=0.000000D+00 E=-1.570248D+00 + MO Center= 2.1D-10, 2.6D-09, 4.4D-10, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.640709 2 O d 1 58 0.640709 3 O d 1 - 100 0.258629 6 O d 1 114 0.258631 7 O d 1 - 23 0.222206 1 Zn d 1 18 -0.111086 1 Zn d 1 - 70 0.099989 4 O d -1 84 0.099989 5 O d -1 - 72 -0.061056 4 O d 1 86 -0.061056 5 O d 1 + 34 2.781383 1 Zn d 0 67 -2.014091 4 O s + 81 -2.014091 5 O s 39 1.997608 2 O s + 53 1.997608 3 O s 36 -1.579995 1 Zn d 2 + 66 0.554966 4 O s 80 0.554966 5 O s + 38 -0.550599 2 O s 52 -0.550599 3 O s - Vector 103 Occ=0.000000D+00 E= 2.714801D+00 Symmetry=a - MO Center= -2.2D-14, -2.5D-13, 2.0D-06, r^2= 4.4D+00 + Vector 103 Occ=0.000000D+00 E=-1.458746D+00 + MO Center= 1.1D-10, 2.4D-09, 1.5D-09, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.945020 1 Zn s 99 -0.579217 6 O d 0 - 113 -0.579216 7 O d 0 90 -0.314422 6 O s - 104 -0.314419 7 O s 96 0.257950 6 O pz - 110 -0.257948 7 O pz 34 -0.246775 2 O s - 48 -0.246775 3 O s 62 -0.246775 4 O s + 33 1.535859 1 Zn d -1 101 -0.944492 6 O pz + 115 0.944492 7 O pz 72 0.929956 4 O py + 86 -0.929956 5 O py 98 0.274697 6 O pz + 112 -0.274697 7 O pz 69 -0.254245 4 O py + 83 0.254245 5 O py 28 -0.180785 1 Zn d -1 - Vector 104 Occ=0.000000D+00 E= 2.785375D+00 Symmetry=a - MO Center= 4.7D-14, 5.5D-13, -4.3D-06, r^2= 4.4D+00 + Vector 104 Occ=0.000000D+00 E=-1.458490D+00 + MO Center= 6.9D-10, 2.2D-09, 2.4D-10, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.815583 1 Zn pz 90 -0.504274 6 O s - 104 0.504276 7 O s 99 -0.468749 6 O d 0 - 113 0.468752 7 O d 0 44 -0.386813 2 O d 1 - 58 0.386813 3 O d 1 70 0.386813 4 O d -1 - 84 -0.386813 5 O d -1 96 0.357828 6 O pz + 32 1.535938 1 Zn d -2 99 -0.943061 6 O px + 113 0.943061 7 O px 44 -0.931910 2 O py + 58 0.931910 3 O py 96 0.274214 6 O px + 110 -0.274214 7 O px 41 0.254902 2 O py + 55 -0.254902 3 O py 27 -0.180724 1 Zn d -2 - Vector 105 Occ=0.000000D+00 E= 2.799605D+00 Symmetry=e+ - MO Center= -6.5D-14, 3.0D-13, -1.5D-06, r^2= 4.2D+00 + Vector 105 Occ=0.000000D+00 E=-1.450772D+00 + MO Center= 5.2D-10, 4.0D-10, 1.3D-09, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.009519 1 Zn px 34 -0.669591 2 O s - 48 0.669591 3 O s 38 0.448384 2 O px - 52 0.448384 3 O px 45 -0.441269 2 O d 2 - 59 0.441269 3 O d 2 69 0.337993 4 O d -2 - 83 -0.337993 5 O d -2 43 0.325779 2 O d 0 + 35 1.664519 1 Zn d 1 45 0.973247 2 O pz + 59 -0.973247 3 O pz 71 -0.970082 4 O px + 85 0.970082 5 O px 42 -0.262877 2 O pz + 56 0.262877 3 O pz 68 0.261788 4 O px + 82 -0.261788 5 O px 105 -0.206005 6 O d 1 - Vector 106 Occ=0.000000D+00 E= 2.799605D+00 Symmetry=e+ - MO Center= 3.5D-14, -3.3D-13, -1.5D-06, r^2= 4.2D+00 + Vector 106 Occ=0.000000D+00 E=-1.219238D+00 + MO Center= -8.2D-10, -8.5D-10, -1.3D-09, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.009519 1 Zn py 62 -0.669591 4 O s - 76 0.669591 5 O s 67 0.448384 4 O py - 81 0.448384 5 O py 73 0.441269 4 O d 2 - 87 -0.441269 5 O d 2 41 0.337993 2 O d -2 - 55 -0.337993 3 O d -2 71 0.325779 4 O d 0 + 5 3.582153 1 Zn s 39 -1.355938 2 O s + 53 -1.355938 3 O s 67 -1.351055 4 O s + 81 -1.351055 5 O s 4 -0.962677 1 Zn s + 95 -0.687514 6 O s 109 -0.687514 7 O s + 38 0.535843 2 O s 52 0.535843 3 O s - Vector 107 Occ=0.000000D+00 E= 2.898227D+00 Symmetry=a - MO Center= 7.1D-14, 5.7D-13, -2.0D-06, r^2= 3.9D+00 + Vector 107 Occ=0.000000D+00 E=-4.800849D-01 + MO Center= 1.8D-10, 1.2D-09, 3.7D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.655518 1 Zn d 0 4 -0.531207 1 Zn s - 99 -0.369755 6 O d 0 113 -0.369756 7 O d 0 - 45 0.337808 2 O d 2 59 0.337808 3 O d 2 - 73 -0.337808 4 O d 2 87 -0.337808 5 O d 2 - 34 0.282779 2 O s 48 0.282779 3 O s + 20 1.886535 1 Zn py 95 -1.101000 6 O s + 109 1.101000 7 O s 94 0.425076 6 O s + 108 -0.425076 7 O s 44 -0.415614 2 O py + 58 -0.415614 3 O py 72 -0.415455 4 O py + 86 -0.415455 5 O py 41 0.118887 2 O py - Vector 108 Occ=0.000000D+00 E= 2.993269D+00 Symmetry=b - MO Center= 4.2D-14, 3.8D-13, -2.8D-09, r^2= 3.7D+00 + Vector 108 Occ=0.000000D+00 E=-4.061247D-01 + MO Center= 1.4D-10, 2.8D-10, 1.4D-09, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.761782 1 Zn d 2 45 -0.394700 2 O d 2 - 59 -0.394700 3 O d 2 73 -0.394700 4 O d 2 - 87 -0.394700 5 O d 2 19 -0.303261 1 Zn d 2 - 34 -0.275184 2 O s 48 -0.275184 3 O s - 62 0.275184 4 O s 76 0.275184 5 O s + 21 1.872815 1 Zn pz 67 1.098738 4 O s + 81 -1.098738 5 O s 66 -0.421532 4 O s + 80 0.421532 5 O s 101 -0.407667 6 O pz + 115 -0.407667 7 O pz 45 -0.399305 2 O pz + 59 -0.399305 3 O pz 98 0.120813 6 O pz - Vector 109 Occ=0.000000D+00 E= 6.455488D+00 Symmetry=b - MO Center= 5.2D-17, 5.8D-17, 4.1D-10, r^2= 2.4D-01 + Vector 109 Occ=0.000000D+00 E=-4.058179D-01 + MO Center= 9.0D-10, 2.8D-10, 2.8D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.000053 1 Zn f 2 + 19 1.873011 1 Zn px 39 -1.099104 2 O s + 53 1.099104 3 O s 38 0.421858 2 O s + 52 -0.421858 3 O s 99 -0.407552 6 O px + 113 -0.407552 7 O px 71 -0.399051 4 O px + 85 -0.399051 5 O px 96 0.120767 6 O px - Vector 110 Occ=0.000000D+00 E= 6.457829D+00 Symmetry=b - MO Center= 5.6D-17, 7.5D-17, 4.9D-10, r^2= 2.4D-01 + Vector 110 Occ=0.000000D+00 E=-2.113446D-01 + MO Center= 3.6D-11, -6.7D-08, -3.8D-10, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.000000 1 Zn f -2 + 100 0.760015 6 O py 114 -0.760015 7 O py + 95 0.439566 6 O s 109 0.439566 7 O s + 94 -0.410874 6 O s 108 -0.410874 7 O s + 4 0.325591 1 Zn s 97 -0.287471 6 O py + 111 0.287471 7 O py 3 -0.177629 1 Zn s - Vector 111 Occ=0.000000D+00 E= 6.460997D+00 Symmetry=e+ - MO Center= 1.4D-17, 7.0D-17, 1.0D-09, r^2= 2.4D-01 + Vector 111 Occ=0.000000D+00 E=-1.654242D-01 + MO Center= 2.6D-11, 6.6D-08, 4.6D-11, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.773095 1 Zn f 1 31 0.584021 1 Zn f 3 - 27 0.197599 1 Zn f -1 25 -0.149273 1 Zn f -3 + 100 0.861393 6 O py 114 0.861393 7 O py + 17 0.700775 1 Zn py 95 0.552430 6 O s + 109 -0.552430 7 O s 94 -0.456204 6 O s + 108 0.456204 7 O s 20 -0.351062 1 Zn py + 97 -0.304494 6 O py 111 -0.304494 7 O py - Vector 112 Occ=0.000000D+00 E= 6.460997D+00 Symmetry=e+ - MO Center= 6.6D-17, 1.1D-16, 1.0D-09, r^2= 2.4D-01 + Vector 112 Occ=0.000000D+00 E=-8.095259D-02 + MO Center= -9.9D-09, 2.0D-11, -2.3D-08, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.773095 1 Zn f -1 25 -0.584021 1 Zn f -3 - 29 -0.197599 1 Zn f 1 31 -0.149273 1 Zn f 3 + 73 0.574448 4 O pz 87 -0.574448 5 O pz + 43 0.560365 2 O px 57 -0.560365 3 O px + 67 -0.286032 4 O s 81 -0.286032 5 O s + 39 0.279736 2 O s 53 0.279736 3 O s + 66 0.275817 4 O s 80 0.275817 5 O s - Vector 113 Occ=0.000000D+00 E= 6.473883D+00 Symmetry=a - MO Center= 1.1D-17, 4.5D-17, 2.5D-09, r^2= 2.5D-01 + Vector 113 Occ=0.000000D+00 E=-2.318863D-02 + MO Center= 4.8D-11, 6.8D-11, -2.9D-08, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.000365 1 Zn f 0 14 0.093710 1 Zn pz - 90 -0.076250 6 O s 104 0.076250 7 O s - 96 0.061977 6 O pz 110 0.061977 7 O pz - 89 0.043342 6 O s 103 -0.043342 7 O s + 73 0.934550 4 O pz 87 0.934550 5 O pz + 18 0.835886 1 Zn pz 67 -0.424798 4 O s + 81 0.424798 5 O s 66 0.406694 4 O s + 80 -0.406694 5 O s 21 -0.339652 1 Zn pz + 70 -0.313307 4 O pz 84 -0.313307 5 O pz - Vector 114 Occ=0.000000D+00 E= 6.480152D+00 Symmetry=e+ - MO Center= -8.8D-18, -6.9D-17, 5.2D-10, r^2= 2.6D-01 + Vector 114 Occ=0.000000D+00 E=-2.117795D-02 + MO Center= -2.7D-08, 4.6D-11, 6.1D-11, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.756653 1 Zn f -3 27 0.571600 1 Zn f -1 - 31 -0.254658 1 Zn f 3 29 0.192377 1 Zn f 1 - 13 -0.147247 1 Zn py 62 0.114605 4 O s - 76 -0.114605 5 O s 67 -0.084916 4 O py - 81 -0.084916 5 O py 61 -0.058102 4 O s + 43 0.934518 2 O px 57 0.934518 3 O px + 16 0.835422 1 Zn px 39 0.424432 2 O s + 53 -0.424432 3 O s 38 -0.406547 2 O s + 52 0.406547 3 O s 19 -0.338801 1 Zn px + 40 -0.313363 2 O px 54 -0.313363 3 O px - Vector 115 Occ=0.000000D+00 E= 6.480152D+00 Symmetry=e+ - MO Center= 5.2D-17, 7.2D-17, 5.2D-10, r^2= 2.6D-01 + Vector 115 Occ=0.000000D+00 E= 7.980701D-03 + MO Center= 3.7D-08, 1.6D-09, 5.3D-08, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.756653 1 Zn f 3 29 -0.571600 1 Zn f 1 - 25 0.254658 1 Zn f -3 27 0.192377 1 Zn f -1 - 12 -0.147247 1 Zn px 34 0.114605 2 O s - 48 -0.114605 3 O s 38 -0.084916 2 O px - 52 -0.084916 3 O px 33 -0.058102 2 O s + 4 1.127810 1 Zn s 43 0.637993 2 O px + 57 -0.637993 3 O px 73 -0.624771 4 O pz + 87 0.624771 5 O pz 3 -0.538311 1 Zn s + 2 0.301037 1 Zn s 38 -0.268005 2 O s + 39 0.268012 2 O s 52 -0.268005 3 O s + + Vector 116 Occ=0.000000D+00 E= 9.259360D-01 + MO Center= 2.0D-11, 7.4D-11, 8.6D-11, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.419250 1 Zn s 5 1.408023 1 Zn s + 4 -0.470542 1 Zn s 39 -0.123806 2 O s + 53 -0.123806 3 O s 67 -0.123741 4 O s + 81 -0.123741 5 O s 95 -0.088468 6 O s + 109 -0.088468 7 O s 3 0.068908 1 Zn s + + Vector 117 Occ=0.000000D+00 E= 5.059156D+01 + MO Center= -3.8D-11, -4.5D-14, -5.1D-14, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.158214 1 Zn px 10 0.674133 1 Zn px + 13 -0.413513 1 Zn px 16 0.254712 1 Zn px + 39 -0.092801 2 O s 53 0.092801 3 O s + 43 0.059171 2 O px 57 0.059171 3 O px + 71 -0.026265 4 O px 85 -0.026265 5 O px + + Vector 118 Occ=0.000000D+00 E= 5.065110D+01 + MO Center= -5.4D-14, -1.2D-13, -8.1D-11, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.158113 1 Zn pz 12 0.672903 1 Zn pz + 15 -0.412704 1 Zn pz 18 0.254210 1 Zn pz + 67 0.092615 4 O s 81 -0.092615 5 O s + 73 0.059051 4 O pz 87 0.059051 5 O pz + 45 -0.026214 2 O pz 59 -0.026214 3 O pz + + Vector 119 Occ=0.000000D+00 E= 5.066685D+01 + MO Center= -5.2D-14, -8.3D-11, -1.0D-13, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.158316 1 Zn py 11 0.674215 1 Zn py + 14 -0.414897 1 Zn py 17 0.243421 1 Zn py + 95 -0.086743 6 O s 109 0.086743 7 O s + 100 0.060409 6 O py 114 0.060409 7 O py + 94 0.028794 6 O s 108 -0.028794 7 O s + + Vector 120 Occ=0.000000D+00 E= 7.022870D+01 + MO Center= 3.8D-11, 8.2D-11, 8.0D-11, r^2= 5.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.507709 1 Zn s 2 1.414594 1 Zn s + 3 -0.928492 1 Zn s 4 0.421343 1 Zn s + 39 -0.096353 2 O s 53 -0.096353 3 O s + 67 -0.096465 4 O s 81 -0.096465 5 O s + 43 0.066024 2 O px 57 -0.066024 3 O px alpha - beta orbital overlaps @@ -2782,68 +2862,69 @@ task dft property alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 10 9 - overlap 1.000 1.000 1.000 0.810 0.810 1.000 1.000 1.000 0.975 0.975 + beta 1 2 3 4 5 6 7 9 10 8 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 15 14 13 21 20 16 18 17 - overlap 1.000 1.000 1.000 0.882 0.882 0.924 0.999 0.926 0.999 0.999 + beta 14 15 12 13 11 16 18 19 17 20 + overlap 0.993 1.000 1.000 1.000 0.992 1.000 1.000 1.000 1.000 0.997 alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 26 23 24 25 22 34 41 40 36 - overlap 0.999 0.967 0.887 0.887 0.994 1.000 0.963 0.782 0.782 0.727 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 37 27 42 43 44 39 38 28 29 30 - overlap 0.727 0.738 0.967 0.588 0.588 0.759 1.000 0.614 0.614 0.991 + beta 31 32 34 33 35 36 37 38 39 41 + overlap 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 41 42 43 44 45 46 47 48 49 50 - beta 35 33 32 31 45 46 47 48 49 51 - overlap 1.000 0.701 0.701 0.999 0.995 0.993 0.995 0.934 0.934 0.733 + beta 40 42 43 44 45 46 47 48 49 50 + overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 54 53 50 60 61 55 57 56 62 - overlap 0.733 0.999 0.990 0.996 0.635 0.635 1.000 0.710 0.710 1.000 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 61 62 63 64 65 66 67 68 69 70 - beta 63 64 59 58 67 68 65 69 66 70 - overlap 0.999 0.945 0.537 0.537 0.762 0.762 0.948 1.000 0.999 0.999 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 - beta 73 74 71 72 76 75 78 77 87 88 - overlap 0.736 0.736 0.895 0.895 0.991 0.999 0.994 1.000 0.995 0.997 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 81 82 83 84 85 86 87 88 89 90 - beta 89 90 84 85 83 82 86 97 99 98 - overlap 0.999 0.998 0.953 0.953 0.684 0.684 0.983 0.999 0.853 0.853 + beta 81 82 83 84 85 86 87 88 89 90 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 - beta 93 94 92 91 96 95 81 101 102 80 - overlap 0.986 0.986 0.995 1.000 0.937 0.991 1.000 0.963 0.963 0.921 + beta 91 92 93 94 95 96 98 97 99 100 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 101 102 103 104 105 106 107 108 109 110 - beta 79 103 100 104 106 105 107 108 112 111 - overlap 0.921 0.915 0.997 0.983 0.963 0.963 0.963 0.994 0.963 0.963 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - alpha 111 112 113 114 115 - beta 110 109 113 114 115 - overlap 1.000 1.000 1.000 0.879 0.879 + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 116 118 119 117 120 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + -------------------------- Expectation value of S2: -------------------------- - = 6.0395 (Exact = 2.0000) + = 2.0019 (Exact = 2.0000) center of mass @@ -2853,29 +2934,29 @@ task dft property moments of inertia (a.u.) ------------------ 960.739095236686 0.000000000000 0.000000000000 - 0.000000000000 960.739095236686 0.000000000000 - 0.000000000000 0.000000000000 913.901636372590 + 0.000000000000 913.901636372590 0.000000000000 + 0.000000000000 0.000000000000 960.739095236686 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -40.000000 -38.000000 78.000000 + 0 0 0 0 50.000000 -10.000000 -8.000000 68.000000 - 1 1 0 0 -0.000000 -0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000024 -0.000000 0.000024 0.000000 + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - 2 2 0 0 -37.407235 -126.051961 -139.903390 228.548116 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -37.407235 -126.051961 -139.903390 228.548116 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -29.087080 -172.898603 -108.162775 251.974298 + 2 2 0 0 170.303398 -29.199837 -29.044881 228.548116 + 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000009 0.000001 -0.000009 0.000000 + 2 0 2 0 188.036185 -32.138096 -31.800016 251.974298 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 170.467425 -29.209385 -28.871305 228.548116 - Task times cpu: 20.8s wall: 21.3s + Task times cpu: 1.8s wall: 1.8s NWChem Input Module @@ -2902,7 +2983,7 @@ task dft property ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - zn def2-svp 11 31 5s3p2d1f + zn stuttgart rsc 1997 14 36 6s5p3d O def2-svp 6 14 3s2p1d @@ -2913,16 +2994,16 @@ task dft property SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 13 - No. of electrons : 78 - Alpha electrons : 40 - Beta electrons : 38 - Charge : 0 + No. of electrons : 18 + Alpha electrons : 10 + Beta electrons : 8 + Charge : -10 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 99 This is a Direct SCF calculation. - AO basis - number of functions: 115 - number of shells: 47 + AO basis - number of functions: 120 + number of shells: 50 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -2937,16 +3018,17 @@ task dft property Grid Information ---------------- - Grid used for XC integration: xfine + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - zn 1.35 160 8.0 1454 - O 0.60 100 10.0 1454 - bqZn 0.00 0 0.0 0 + zn 1.35 140 16.0 974 + O 0.60 70 10.0 590 + O1 0.60 70 10.0 590 + bq_zn 0.00 0 0.0 0 Grid pruning is: off - Number of quadrature shells: 760 + Number of quadrature shells: 560 Spatial weights used: Erf1 Convergence Information @@ -2961,7 +3043,7 @@ task dft property Damping( 0%) Levelshifting(0.0) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 99 iters 99 iters Screening Tolerance Information @@ -2972,69 +3054,43 @@ task dft property XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-09 - Performing ZORA calculations - ---------------------------- - + dft: using ZORA Superposition of Atomic Density Guess ------------------------------------- - Sum of atomic energies: -2225.70840314 - - Read atomic ZORA corrections from ./zno_g.zora_sf - - dft_zora_read: failed to open./zno_g.zora_sf - Generating atomic ZORA corrections - ---------------------------------- + Sum of atomic energies: -693.02059545 + Performing ZORA calculations + ---------------------------- - In dft_scf:: zora:Knucl= F - Grid_pts file = ./zno_g.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 133 Max. recs in file = 523982 - - - Wrote atomic ZORA corrections to ./zno_g.zora_sf + Read atomic ZORA corrections from ./dft_zorahyperf_zno6bq.zora_sf Loading old vectors from job with title : dft_zorahyperf_zno6bq - Time after variat. SCF: 38.1 - Time prior to 1st pass: 38.1 - Resetting Diis + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 + + Grid_pts file = /big_scratch/dft_zorahyperf_zno6bq.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 28950016 + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.45 11445558 - Stack Space remaining (MW): 13.08 13079276 + Heap Space remaining (MW): 85.61 85609410 + Stack Space remaining (MW): 142.68 142684636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2252.6605251375 -2.79D+03 1.31D-03 6.06D-01 42.3 - 1.26D-03 6.14D-01 - d= 0,ls=0.0,diis 2 -2252.6657386645 -5.21D-03 6.35D-04 4.28D-03 46.5 - 6.65D-04 4.25D-03 - d= 0,ls=0.0,diis 3 -2252.6617281764 4.01D-03 4.78D-04 2.06D-02 50.7 - 4.82D-04 2.04D-02 - d= 0,ls=0.0,diis 4 -2252.6668212934 -5.09D-03 3.49D-05 4.17D-05 54.9 - 9.95D-05 5.46D-05 - d= 0,ls=0.0,diis 5 -2252.6668132684 8.02D-06 1.61D-05 6.23D-05 59.1 - 5.56D-05 5.89D-05 - d= 0,ls=0.0,diis 6 -2252.6668441289 -3.09D-05 7.29D-06 3.23D-06 63.4 - 4.45D-05 3.44D-06 - d= 0,ls=0.0,diis 7 -2252.6668306053 1.35D-05 6.31D-06 2.14D-05 67.6 - 3.66D-05 3.04D-05 - d= 0,ls=0.0,diis 8 -2252.6668455619 -1.50D-05 3.85D-06 3.12D-07 71.8 - 6.49D-06 2.32D-07 - d= 0,ls=0.0,diis 9 -2252.6668457554 -1.93D-07 1.22D-06 4.22D-08 76.0 - 4.84D-06 3.98D-08 - d= 0,ls=0.0,diis 10 -2252.6668458079 -5.26D-08 1.78D-06 6.78D-09 80.2 - 3.72D-06 7.54D-09 - d= 0,ls=0.0,diis 11 -2252.6668458285 -2.06D-08 1.13D-06 1.50D-09 84.5 - 4.12D-07 1.63D-09 - d= 0,ls=0.0,diis 12 -2252.6668458347 -6.21D-09 6.07D-07 2.74D-09 88.7 - 2.82D-07 2.30D-09 + d= 0,ls=0.0,diis 1 -665.4377581237 -5.35D+02 5.19D-05 2.30D-03 2.8 + 5.17D-05 2.21D-03 + d= 0,ls=0.0,diis 2 -665.4378592848 -1.01D-04 4.24D-07 4.15D-08 3.2 + 5.61D-07 5.30D-08 + d= 0,ls=0.0,diis 3 -665.4378592874 -2.57D-09 1.23D-08 4.12D-11 3.6 + 1.24D-08 3.35D-11 Commencing ZORA Property Calculations ------------------------------------- @@ -3043,2136 +3099,2301 @@ dft_zorahyperf_zno6bq dft_zora_Hypefine: ofinite= F nat_slc= 1 In dft_zora_Hyperfine:: atomnr( 1)= 1 -CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 1,F, 63.92910000, 274363366.80019248) -gFCSD( 1, 1, 1)= 1.27014224 -gFCSD( 1, 1, 2)= -0.00000000 -gFCSD( 1, 1, 3)= 0.00000002 -gFCSD( 1, 2, 1)= -0.00000000 -gFCSD( 1, 2, 2)= 1.27011489 -gFCSD( 1, 2, 3)= -0.00000008 -gFCSD( 1, 3, 1)= 0.00000002 -gFCSD( 1, 3, 2)= -0.00000008 -gFCSD( 1, 3, 3)= 3.53124772 + starting at time 3.77s +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 1,F, 63.92910000, 274363366.80019242) + Grid integrated density: 68.000000353952 + Requested integration accuracy: 0.10E-06 +gFCSD( 1, 1, 1)= -8.02917900 +gFCSD( 1, 1, 2)= -0.00000408 +gFCSD( 1, 1, 3)= -0.00064375 +gFCSD( 1, 2, 1)= -0.00000408 +gFCSD( 1, 2, 2)= 4.04694039 +gFCSD( 1, 2, 3)= -0.00000000 +gFCSD( 1, 3, 1)= -0.00064375 +gFCSD( 1, 3, 2)= -0.00000000 +gFCSD( 1, 3, 3)= 4.04381271 + Grid integrated density: 68.000000353952 + Requested integration accuracy: 0.10E-06 - Wrote ZORA NMR data to ./zno_g.zora_nmrhyp + Wrote ZORA NMR data to ./dft_zorahyperf_zno6bq.zora_nmrhyp -(nogshift,skip_gshiftAOev,done_Fji)=( 0, F, F) +(nogshift,skip_gshiftAOev,done_Fji)=( 0,F,F) In dft_zora_EPR:: slc_spinpolAO= 0 WARNING: SLC A-B contrib In dft_zora_EPR:: zora:Knucl= F -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( 0.00526755, 0.00615905, 0.01142660, 0.00302593, 0.01445253, -0.00159298, 0.01285955) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( -0.00000005, -0.00000012, -0.00000016, -0.00000045, -0.00000062, 0.00000053, -0.00000009) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( 0.00000005, 0.00000012, 0.00000016, 0.00000045, 0.00000062, -0.00000053, 0.00000009) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( 0.00526785, 0.00615915, 0.01142700, 0.00302618, 0.01445318, -0.00159218, 0.01286100) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 1)=( -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 3)=( -0.01759758, -0.00939291, -0.02699050, -0.01012076, -0.03711125, -0.13094798, -0.16805923) + Grid integrated density: 68.000000353952 + Requested integration accuracy: 0.10E-06 +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( -0.00118365, 0.00000009, -0.00118357, 0.00287650, 0.00169293, 0.33857610, 0.34026903) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000005, 0.00000005) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( 0.00000000, -0.00000000, 0.00000000, 0.00000006, 0.00000006, 0.00000835, 0.00000841) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000005, 0.00000005) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( -0.00114983, -0.00000210, -0.00115193, 0.00194565, 0.00079371, 0.18254604, 0.18333975) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( 0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 1)=( 0.00000000, -0.00000000, 0.00000000, 0.00000006, 0.00000006, 0.00000835, 0.00000841) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( 0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 3)=( -0.00109835, -0.00000139, -0.00109974, 0.00157678, 0.00047705, 0.18216295, 0.18263999) + Grid integrated density: 68.000000353952 + Requested integration accuracy: 0.10E-06 - Wrote ZORA NMR data to ./zno_g.zora_nmrgshift + Wrote ZORA NMR data to ./dft_zorahyperf_zno6bq.zora_nmrgshift - Wrote ZORA NMR data to ./zno_g.zora_nmrgshift_AB + Wrote ZORA NMR data to ./dft_zorahyperf_zno6bq.zora_nmrgshift_AB - Total DFT energy = -2252.666845834696 - One electron energy = -4204.335649223633 - Coulomb energy = 1531.422566037346 - Exchange-Corr. energy = -121.033780026986 - Nuclear repulsion energy = 541.280017378578 + Total DFT energy = -665.437859287367 + One electron energy = -612.992068923930 + Coulomb energy = 112.607495810244 + Exchange-Corr. energy = -34.966145162192 + Nuclear repulsion energy = -130.087141011489 - Scaling correction = 8.784742171760 + Scaling correction = 0.266843460843 - Numeric. integr. density = 78.000000000744 + Numeric. integr. density = 18.000000108946 - Total iterative time = 304.2s + Total iterative time = 7.2s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-3.523268D+02 - MO Center= 9.0D-14, 2.7D-13, -8.3D-12, r^2= 9.6D-04 + Vector 1 Occ=1.000000D+00 E=-2.664848D+01 + MO Center= 4.2D-13, 1.4D-14, 1.5D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.999237 1 Zn s + 65 0.702343 4 O s 79 0.702348 5 O s - Vector 2 Occ=1.000000D+00 E=-4.350679D+01 - MO Center= 1.5D-10, 4.4D-10, -2.3D-08, r^2= 1.7D-02 + Vector 2 Occ=1.000000D+00 E=-2.664843D+01 + MO Center= 2.1D-15, 1.4D-14, -1.5D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.052385 1 Zn s 1 -0.332668 1 Zn s + 65 0.702452 4 O s 79 -0.702447 5 O s - Vector 3 Occ=1.000000D+00 E=-3.782212D+01 - MO Center= 5.6D-12, 1.7D-11, 2.1D-08, r^2= 1.4D-02 + Vector 3 Occ=1.000000D+00 E=-2.664392D+01 + MO Center= 2.1D-06, 1.4D-14, -2.4D-12, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.995698 1 Zn pz + 37 0.702347 2 O s 51 0.702346 3 O s - Vector 4 Occ=1.000000D+00 E=-3.781558D+01 - MO Center= 5.7D-12, -4.0D-10, -7.2D-10, r^2= 1.4D-02 + Vector 4 Occ=1.000000D+00 E=-2.664387D+01 + MO Center= -2.1D-06, 1.4D-14, 1.4D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.995743 1 Zn py + 37 0.702450 2 O s 51 -0.702451 3 O s - Vector 5 Occ=1.000000D+00 E=-3.781558D+01 - MO Center= -1.3D-10, 1.7D-11, -7.2D-10, r^2= 1.4D-02 + Vector 5 Occ=1.000000D+00 E=-2.650273D+01 + MO Center= 2.0D-15, 1.1D-05, 1.2D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.995743 1 Zn px + 93 0.702391 6 O s 107 0.702388 7 O s - Vector 6 Occ=1.000000D+00 E=-1.946163D+01 - MO Center= 9.2D-12, 2.8D-11, 8.4D-01, r^2= 3.7D+00 + Vector 6 Occ=1.000000D+00 E=-2.650268D+01 + MO Center= 1.5D-15, -1.1D-05, 1.2D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 0.827631 6 O s 102 0.541980 7 O s - 89 -0.031182 6 O s + 93 0.702493 6 O s 107 -0.702496 7 O s - Vector 7 Occ=1.000000D+00 E=-1.946161D+01 - MO Center= 8.0D-12, 2.4D-11, -8.4D-01, r^2= 3.7D+00 + Vector 7 Occ=1.000000D+00 E=-2.132235D+01 + MO Center= 2.3D-11, 3.0D-10, 3.0D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.827649 7 O s 88 -0.542007 6 O s - 103 -0.031089 7 O s + 2 1.236307 1 Zn s 1 0.480623 1 Zn s + 3 0.030473 1 Zn s 4 0.025143 1 Zn s + 26 -0.025176 1 Zn d 2 - Vector 8 Occ=1.000000D+00 E=-1.931939D+01 - MO Center= 1.2D-02, 5.0D-02, -3.9D-10, r^2= 4.0D+00 + Vector 8 Occ=1.000000D+00 E=-1.941598D+01 + MO Center= 2.7D-12, 7.9D-11, -2.0D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.524029 4 O s 74 0.500241 5 O s - 32 0.480095 2 O s 46 0.473707 3 O s + 12 1.055980 1 Zn pz 9 0.100262 1 Zn pz + 18 0.029135 1 Zn pz 15 -0.027985 1 Zn pz - Vector 9 Occ=1.000000D+00 E=-1.931934D+01 - MO Center= 9.4D-05, -1.3D-02, -3.5D-10, r^2= 4.0D+00 + Vector 9 Occ=1.000000D+00 E=-1.941034D+01 + MO Center= 2.7D-12, -2.0D-10, 7.9D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 -0.702001 5 O s 60 0.697620 4 O s - 75 0.025177 5 O s + 11 1.056440 1 Zn py 8 0.100281 1 Zn py + 14 -0.028687 1 Zn py 17 0.027816 1 Zn py - Vector 10 Occ=1.000000D+00 E=-1.931933D+01 - MO Center= 3.9D-03, -3.1D-05, -3.6D-10, r^2= 4.0D+00 + Vector 10 Occ=1.000000D+00 E=-1.920867D+01 + MO Center= -1.5D-11, 8.5D-11, 8.5D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.700638 2 O s 46 -0.699279 3 O s - 33 -0.025107 2 O s 47 0.025069 3 O s + 10 1.051862 1 Zn px 7 0.099745 1 Zn px + 16 0.027677 1 Zn px - Vector 11 Occ=1.000000D+00 E=-1.931928D+01 - MO Center= -1.6D-02, -3.7D-02, -3.5D-10, r^2= 4.0D+00 + Vector 11 Occ=0.000000D+00 E=-1.608340D+01 + MO Center= -1.5D-14, -8.3D-11, -8.7D-11, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.516081 3 O s 32 0.508229 2 O s - 74 -0.486677 5 O s 60 -0.467585 4 O s + 24 0.922202 1 Zn d 0 26 0.496117 1 Zn d 2 + 29 -0.146718 1 Zn d 0 31 -0.075061 1 Zn d 2 + 67 0.045519 4 O s 81 0.045519 5 O s + 73 0.033409 4 O pz 87 -0.033409 5 O pz + 95 -0.028237 6 O s 109 -0.028237 7 O s - Vector 12 Occ=1.000000D+00 E=-5.126460D+00 - MO Center= 5.1D-09, 1.5D-08, -3.3D-07, r^2= 1.5D-01 + Vector 12 Occ=0.000000D+00 E=-1.605863D+01 + MO Center= 4.4D-15, -8.3D-11, -8.2D-11, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.099911 1 Zn s 2 -0.467276 1 Zn s - 1 0.122683 1 Zn s 4 -0.027921 1 Zn s + 23 1.040231 1 Zn d -1 28 -0.134931 1 Zn d -1 + 33 0.041856 1 Zn d -1 - Vector 13 Occ=1.000000D+00 E=-3.415496D+00 - MO Center= 2.0D-09, 6.0D-09, 1.4D-07, r^2= 1.7D-01 + Vector 13 Occ=0.000000D+00 E=-1.593405D+01 + MO Center= -5.0D-12, 2.1D-16, -8.9D-11, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.076910 1 Zn pz 8 -0.404876 1 Zn pz + 25 1.039704 1 Zn d 1 30 -0.132605 1 Zn d 1 + 35 0.038840 1 Zn d 1 - Vector 14 Occ=1.000000D+00 E=-3.401203D+00 - MO Center= 2.0D-09, -5.7D-09, -7.1D-08, r^2= 1.7D-01 + Vector 14 Occ=0.000000D+00 E=-1.592945D+01 + MO Center= -5.1D-12, -8.9D-11, -2.6D-16, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.076791 1 Zn py 7 -0.404737 1 Zn py + 22 1.039805 1 Zn d -2 27 -0.133221 1 Zn d -2 + 32 0.041318 1 Zn d -2 - Vector 15 Occ=1.000000D+00 E=-3.401203D+00 - MO Center= -1.9D-09, 6.0D-09, -7.1D-08, r^2= 1.7D-01 + Vector 15 Occ=0.000000D+00 E=-1.591254D+01 + MO Center= -1.2D-11, -2.5D-11, -2.0D-11, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.076791 1 Zn px 6 -0.404737 1 Zn px + 26 0.921228 1 Zn d 2 24 -0.497198 1 Zn d 0 + 31 -0.143970 1 Zn d 2 29 0.081520 1 Zn d 0 + 39 0.050739 2 O s 53 0.050739 3 O s + 43 -0.036718 2 O px 57 0.036718 3 O px - Vector 16 Occ=1.000000D+00 E=-1.118406D+00 - MO Center= 2.4D-08, 7.1D-08, 9.5D-03, r^2= 4.6D+00 + Vector 16 Occ=0.000000D+00 E=-1.058560D+01 + MO Center= -7.1D-11, 6.7D-10, 7.0D-10, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.482967 6 O s 103 0.480709 7 O s - 90 0.282231 6 O s 104 0.280918 7 O s - 88 0.226091 6 O s 102 0.225035 7 O s - 4 0.053009 1 Zn s 3 -0.037131 1 Zn s - 17 0.032759 1 Zn d 0 93 -0.025501 6 O pz + 2 2.131112 1 Zn s 3 -1.888099 1 Zn s + 1 0.421683 1 Zn s 4 -0.368699 1 Zn s + 67 0.057487 4 O s 81 0.057487 5 O s + 39 0.053472 2 O s 53 0.053472 3 O s + 95 0.041418 6 O s 109 0.041418 7 O s - Vector 17 Occ=1.000000D+00 E=-1.115958D+00 - MO Center= 1.5D-08, 4.6D-08, -9.5D-03, r^2= 4.7D+00 + Vector 17 Occ=0.000000D+00 E=-9.915937D+00 + MO Center= -3.7D-12, 7.1D-11, -5.9D-10, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.484024 6 O s 103 -0.486266 7 O s - 90 0.281151 6 O s 104 -0.282460 7 O s - 88 0.226496 6 O s 102 -0.227546 7 O s - 14 0.030373 1 Zn pz 11 -0.030198 1 Zn pz + 15 1.338753 1 Zn pz 12 -0.944018 1 Zn pz + 9 -0.062107 1 Zn pz 18 0.049963 1 Zn pz - Vector 18 Occ=1.000000D+00 E=-9.460423D-01 - MO Center= 2.5D-05, 7.3D-05, 1.5D-07, r^2= 4.0D+00 + Vector 18 Occ=0.000000D+00 E=-9.890611D+00 + MO Center= -3.5D-12, -5.5D-10, 7.2D-11, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.305334 2 O s 47 0.305326 3 O s - 61 0.305398 4 O s 75 0.305373 5 O s - 34 0.202352 2 O s 48 0.202347 3 O s - 62 0.202397 4 O s 76 0.202381 5 O s - 32 0.148631 2 O s 46 0.148627 3 O s + 14 1.338876 1 Zn py 11 -0.943947 1 Zn py + 8 -0.062019 1 Zn py 17 0.053585 1 Zn py - Vector 19 Occ=1.000000D+00 E=-9.285281D-01 - MO Center= 1.7D-08, 1.4D-04, 7.8D-07, r^2= 4.2D+00 + Vector 19 Occ=0.000000D+00 E=-9.847724D+00 + MO Center= 8.4D-11, 7.7D-11, 7.7D-11, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.444209 4 O s 75 -0.444177 5 O s - 62 0.304608 4 O s 76 -0.304583 5 O s - 60 0.216846 4 O s 74 -0.216830 5 O s - 13 0.069191 1 Zn py 10 -0.049858 1 Zn py - 64 -0.027376 4 O py 78 -0.027374 5 O py + 13 1.332838 1 Zn px 10 -0.945395 1 Zn px + 7 -0.062488 1 Zn px 16 0.062691 1 Zn px - Vector 20 Occ=1.000000D+00 E=-9.285239D-01 - MO Center= 4.6D-05, 5.1D-08, 7.8D-07, r^2= 4.2D+00 + Vector 20 Occ=0.000000D+00 E=-7.948443D+00 + MO Center= 6.0D-12, -6.4D-13, -1.3D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.444198 2 O s 47 -0.444187 3 O s - 34 0.304600 2 O s 48 -0.304592 3 O s - 32 0.216840 2 O s 46 -0.216835 3 O s - 12 0.069192 1 Zn px 9 -0.049859 1 Zn px - 35 -0.027375 2 O px 49 -0.027375 3 O px + 29 1.032686 1 Zn d 0 31 -0.413151 1 Zn d 2 + 24 -0.257019 1 Zn d 0 66 0.112244 4 O s + 80 0.112244 5 O s 26 0.103695 1 Zn d 2 + 67 -0.099792 4 O s 81 -0.099792 5 O s + 38 -0.093943 2 O s 52 -0.093943 3 O s - Vector 21 Occ=1.000000D+00 E=-9.223470D-01 - MO Center= -7.0D-05, -2.1D-04, 5.9D-07, r^2= 4.2D+00 + Vector 21 Occ=0.000000D+00 E=-7.883930D+00 + MO Center= 4.4D-12, -5.7D-11, 4.5D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.313364 2 O s 47 0.313387 3 O s - 61 -0.313289 4 O s 75 -0.313358 5 O s - 34 0.228247 2 O s 48 0.228263 3 O s - 62 -0.228196 4 O s 76 -0.228243 5 O s - 32 0.153499 2 O s 46 0.153511 3 O s + 31 1.031720 1 Zn d 2 29 0.414890 1 Zn d 0 + 26 -0.258049 1 Zn d 2 3 -0.121643 1 Zn s + 4 0.121577 1 Zn s 24 -0.102931 1 Zn d 0 + 2 0.086469 1 Zn s 38 0.084862 2 O s + 52 0.084862 3 O s 94 -0.079529 6 O s - Vector 22 Occ=1.000000D+00 E=-6.248704D-01 - MO Center= 8.3D-09, 2.5D-08, -8.2D-05, r^2= 1.4D+00 + Vector 22 Occ=0.000000D+00 E=-7.685102D+00 + MO Center= 2.1D-11, 1.6D-14, -1.8D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.727680 1 Zn d 0 22 0.260639 1 Zn d 0 - 93 -0.212694 6 O pz 107 0.212734 7 O pz - 96 -0.128916 6 O pz 110 0.128937 7 O pz - 4 0.088594 1 Zn s 89 -0.062407 6 O s - 103 -0.062410 7 O s 3 -0.044563 1 Zn s + 30 1.097893 1 Zn d 1 25 -0.280345 1 Zn d 1 + 35 -0.100195 1 Zn d 1 - Vector 23 Occ=1.000000D+00 E=-6.022177D-01 - MO Center= 6.6D-10, 3.0D-07, 6.4D-05, r^2= 7.6D-01 + Vector 23 Occ=0.000000D+00 E=-7.675680D+00 + MO Center= 2.3D-15, -1.0D-11, -1.3D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.790324 1 Zn d -1 21 0.289303 1 Zn d -1 - 92 0.135037 6 O py 106 -0.134985 7 O py - 95 0.094720 6 O py 109 -0.094690 7 O py - 65 0.051347 4 O pz 79 -0.051347 5 O pz - 68 0.050112 4 O pz 82 -0.050112 5 O pz + 28 1.099799 1 Zn d -1 23 -0.279106 1 Zn d -1 + 33 -0.106174 1 Zn d -1 - Vector 24 Occ=1.000000D+00 E=-6.022175D-01 - MO Center= 9.9D-08, 2.0D-09, 6.4D-05, r^2= 7.6D-01 + Vector 24 Occ=0.000000D+00 E=-7.660607D+00 + MO Center= 2.1D-11, -1.6D-11, 1.5D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.790325 1 Zn d 1 23 0.289303 1 Zn d 1 - 91 -0.135037 6 O px 105 0.134985 7 O px - 94 -0.094720 6 O px 108 0.094690 7 O px - 37 -0.051346 2 O pz 51 0.051346 3 O pz - 40 -0.050112 2 O pz 54 0.050112 3 O pz + 27 1.099656 1 Zn d -2 22 -0.280536 1 Zn d -2 + 32 -0.105176 1 Zn d -2 - Vector 25 Occ=1.000000D+00 E=-5.949869D-01 - MO Center= 2.1D-08, 6.3D-08, -9.9D-09, r^2= 3.4D-01 + Vector 25 Occ=0.000000D+00 E=-7.070491D+00 + MO Center= 4.3D-10, 4.6D-10, 5.0D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.835751 1 Zn d -2 20 0.302453 1 Zn d -2 - 39 0.033183 2 O py 53 -0.033183 3 O py - 66 0.033183 4 O px 80 -0.033183 5 O px + 3 1.184127 1 Zn s 4 -0.971192 1 Zn s + 2 -0.884419 1 Zn s 66 -0.308185 4 O s + 80 -0.308185 5 O s 38 -0.297028 2 O s + 52 -0.297028 3 O s 70 -0.251505 4 O pz + 84 0.251505 5 O pz 40 0.241013 2 O px - Vector 26 Occ=1.000000D+00 E=-5.748874D-01 - MO Center= 2.1D-07, 6.3D-07, -5.0D-08, r^2= 9.1D-01 + Vector 26 Occ=0.000000D+00 E=-7.007409D+00 + MO Center= -9.1D-13, 4.8D-12, -3.5D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.783242 1 Zn d 2 24 0.288413 1 Zn d 2 - 35 -0.086743 2 O px 49 0.086743 3 O px - 64 0.086746 4 O py 78 -0.086746 5 O py - 33 -0.070289 2 O s 47 -0.070289 3 O s - 61 0.070290 4 O s 75 0.070290 5 O s + 66 0.499896 4 O s 80 -0.499896 5 O s + 70 0.428394 4 O pz 84 0.428394 5 O pz + 18 -0.299036 1 Zn pz 15 0.250607 1 Zn pz + 65 0.184200 4 O s 79 -0.184200 5 O s + 12 -0.130259 1 Zn pz 76 0.107838 4 O d 0 - Vector 27 Occ=1.000000D+00 E=-5.377054D-01 - MO Center= 6.4D-08, 1.9D-07, -1.6D-03, r^2= 4.9D+00 + Vector 27 Occ=0.000000D+00 E=-6.999362D+00 + MO Center= -1.9D-10, 5.0D-12, 5.1D-12, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.475606 6 O pz 107 0.475992 7 O pz - 96 0.276686 6 O pz 110 0.276899 7 O pz - 14 -0.131611 1 Zn pz 11 0.078077 1 Zn pz - 90 0.049078 6 O s 104 -0.049104 7 O s - 37 -0.045094 2 O pz 51 -0.045093 3 O pz + 38 0.500432 2 O s 52 -0.500432 3 O s + 40 -0.428601 2 O px 54 -0.428601 3 O px + 16 0.295599 1 Zn px 13 -0.251768 1 Zn px + 37 0.184402 2 O s 51 -0.184402 3 O s + 10 0.131840 1 Zn px 50 0.093161 2 O d 2 - Vector 28 Occ=1.000000D+00 E=-5.356708D-01 - MO Center= 2.2D-09, 1.7D-07, 6.4D-03, r^2= 4.9D+00 + Vector 28 Occ=0.000000D+00 E=-6.822984D+00 + MO Center= -2.1D-10, 1.2D-11, -1.5D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.501884 6 O py 106 0.500310 7 O py - 95 0.296981 6 O py 109 0.296056 7 O py - 13 0.056409 1 Zn py 61 -0.030154 4 O s - 75 0.030154 5 O s 62 -0.028276 4 O s - 76 0.028276 5 O s 64 -0.025828 4 O py + 29 0.381090 1 Zn d 0 38 0.368702 2 O s + 52 0.368702 3 O s 66 -0.363356 4 O s + 80 -0.363356 5 O s 40 -0.325280 2 O px + 54 0.325280 3 O px 70 -0.321449 4 O pz + 84 0.321449 5 O pz 31 -0.220667 1 Zn d 2 - Vector 29 Occ=1.000000D+00 E=-5.356707D-01 - MO Center= 5.4D-08, 6.6D-09, 6.4D-03, r^2= 4.9D+00 + Vector 29 Occ=0.000000D+00 E=-6.768204D+00 + MO Center= -9.3D-13, 5.2D-09, 3.4D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.501885 6 O px 105 0.500310 7 O px - 94 0.296981 6 O px 108 0.296056 7 O px - 12 0.056408 1 Zn px 33 -0.030154 2 O s - 47 0.030154 3 O s 34 -0.028276 2 O s - 48 0.028276 3 O s 35 -0.025827 2 O px + 94 0.504324 6 O s 108 -0.504324 7 O s + 97 -0.420019 6 O py 111 -0.420019 7 O py + 17 0.364342 1 Zn py 14 -0.262343 1 Zn py + 93 0.183868 6 O s 107 -0.183868 7 O s + 11 0.129927 1 Zn py 106 -0.084932 6 O d 2 - Vector 30 Occ=1.000000D+00 E=-5.287465D-01 - MO Center= 9.8D-09, 3.9D-09, -6.5D-03, r^2= 4.5D+00 + Vector 30 Occ=0.000000D+00 E=-6.684672D+00 + MO Center= -1.3D-11, -5.7D-09, -4.5D-11, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.482177 6 O px 105 -0.483817 7 O px - 94 0.285221 6 O px 108 -0.286196 7 O px - 18 0.278479 1 Zn d 1 23 0.089161 1 Zn d 1 + 3 0.510578 1 Zn s 4 -0.461275 1 Zn s + 94 -0.457276 6 O s 108 -0.457276 7 O s + 97 0.387449 6 O py 111 -0.387449 7 O py + 2 -0.369267 1 Zn s 31 -0.290386 1 Zn d 2 + 93 -0.169539 6 O s 107 -0.169539 7 O s - Vector 31 Occ=1.000000D+00 E=-5.287464D-01 - MO Center= 9.8D-10, 3.0D-08, -6.5D-03, r^2= 4.5D+00 + Vector 31 Occ=0.000000D+00 E=-6.340658D+00 + MO Center= 3.2D-11, 7.2D-10, 5.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.482177 6 O py 106 -0.483817 7 O py - 95 0.285221 6 O py 109 -0.286196 7 O py - 16 -0.278479 1 Zn d -1 21 -0.089161 1 Zn d -1 + 3 2.027530 1 Zn s 4 -1.845477 1 Zn s + 2 -1.458459 1 Zn s 5 0.239500 1 Zn s + 94 0.228878 6 O s 108 0.228878 7 O s + 1 -0.226877 1 Zn s 97 -0.206119 6 O py + 111 0.206119 7 O py 66 0.173066 4 O s - Vector 32 Occ=1.000000D+00 E=-5.263214D-01 - MO Center= 3.0D-07, 8.9D-07, 1.6D-03, r^2= 4.0D+00 + Vector 32 Occ=0.000000D+00 E=-5.890672D+00 + MO Center= 1.0D-10, -4.6D-10, 9.6D-10, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.386864 6 O pz 107 -0.386392 7 O pz - 17 0.368220 1 Zn d 0 4 -0.340481 1 Zn s - 96 0.219729 6 O pz 110 -0.219450 7 O pz - 3 0.158872 1 Zn s 22 0.119771 1 Zn d 0 - 35 0.096298 2 O px 49 -0.096298 3 O px + 17 1.281481 1 Zn py 14 -0.708012 1 Zn py + 11 0.322320 1 Zn py 69 0.317910 4 O py + 83 0.317910 5 O py 41 0.306008 2 O py + 55 0.306008 3 O py 95 -0.292412 6 O s + 109 0.292412 7 O s 100 0.181053 6 O py - Vector 33 Occ=1.000000D+00 E=-3.957898D-01 - MO Center= 3.7D-05, 1.1D-04, 1.2D-06, r^2= 4.5D+00 + Vector 33 Occ=0.000000D+00 E=-5.857516D+00 + MO Center= 2.6D-10, 8.2D-11, -3.8D-10, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.324770 2 O pz 51 0.324758 3 O pz - 65 0.324897 4 O pz 79 0.324859 5 O pz - 40 0.223849 2 O pz 54 0.223840 3 O pz - 68 0.223936 4 O pz 82 0.223909 5 O pz - 14 0.110117 1 Zn pz 93 0.109796 6 O pz + 18 1.386317 1 Zn pz 15 -0.722334 1 Zn pz + 42 0.422540 2 O pz 56 0.422540 3 O pz + 67 0.350445 4 O s 81 -0.350445 5 O s + 12 0.325876 1 Zn pz 73 0.198800 4 O pz + 87 0.198800 5 O pz 70 0.139096 4 O pz - Vector 34 Occ=1.000000D+00 E=-3.850814D-01 - MO Center= 1.0D-05, 3.0D-05, 3.9D-05, r^2= 4.2D+00 + Vector 34 Occ=0.000000D+00 E=-5.853987D+00 + MO Center= -3.2D-11, 8.0D-11, 2.5D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.496871 1 Zn s 17 0.253945 1 Zn d 0 - 35 -0.250378 2 O px 49 0.250375 3 O px - 64 -0.250388 4 O py 78 0.250377 5 O py - 93 0.223843 6 O pz 107 -0.223820 7 O pz - 3 -0.208605 1 Zn s 38 -0.160011 2 O px + 16 1.340092 1 Zn px 13 -0.702578 1 Zn px + 68 0.443325 4 O px 82 0.443325 5 O px + 39 -0.341194 2 O s 53 0.341194 3 O s + 10 0.318769 1 Zn px 43 0.193484 2 O px + 57 0.193484 3 O px 40 0.133517 2 O px - Vector 35 Occ=1.000000D+00 E=-3.837672D-01 - MO Center= 2.8D-08, 1.1D-03, -3.4D-06, r^2= 4.5D+00 + Vector 35 Occ=0.000000D+00 E=-5.751503D+00 + MO Center= 2.0D-11, 1.8D-12, 1.2D-09, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.472341 4 O pz 79 -0.472060 5 O pz - 68 0.331082 4 O pz 82 -0.330887 5 O pz - 16 -0.129730 1 Zn d -1 92 -0.066454 6 O py - 106 0.066458 7 O py 21 -0.027318 1 Zn d -1 + 68 0.646503 4 O px 82 -0.646503 5 O px + 42 0.247817 2 O pz 56 -0.247817 3 O pz + 77 -0.146427 4 O d 1 91 -0.146427 5 O d 1 + 49 0.058955 2 O d 1 63 0.058955 3 O d 1 + 30 -0.040344 1 Zn d 1 35 0.039067 1 Zn d 1 - Vector 36 Occ=1.000000D+00 E=-3.837628D-01 - MO Center= 3.9D-04, -4.5D-09, -3.4D-06, r^2= 4.5D+00 + Vector 36 Occ=0.000000D+00 E=-5.751436D+00 + MO Center= 1.1D-12, -7.9D-13, 1.5D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.472247 2 O pz 51 -0.472153 3 O pz - 40 0.331018 2 O pz 54 -0.330953 3 O pz - 18 0.129728 1 Zn d 1 91 -0.066453 6 O px - 105 0.066458 7 O px 23 0.027317 1 Zn d 1 + 69 0.694410 4 O py 83 -0.694411 5 O py + 75 0.155908 4 O d -1 89 0.155908 5 O d -1 + 28 0.071360 1 Zn d -1 33 -0.066595 1 Zn d -1 - Vector 37 Occ=1.000000D+00 E=-3.826556D-01 - MO Center= -4.2D-04, -1.3D-03, -1.4D-07, r^2= 4.5D+00 + Vector 37 Occ=0.000000D+00 E=-5.751246D+00 + MO Center= 8.2D-09, -1.1D-12, -1.5D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.340001 2 O pz 51 0.340144 3 O pz - 65 -0.339751 4 O pz 79 -0.340178 5 O pz - 40 0.236609 2 O pz 54 0.236709 3 O pz - 68 -0.236434 4 O pz 82 -0.236734 5 O pz + 69 -0.487767 4 O py 83 -0.487766 5 O py + 41 0.484966 2 O py 55 0.484966 3 O py + 75 -0.113117 4 O d -1 89 0.113117 5 O d -1 + 46 -0.112204 2 O d -2 60 0.112204 3 O d -2 + 17 0.031721 1 Zn py - Vector 38 Occ=1.000000D+00 E=-3.575138D-01 - MO Center= 3.6D-07, -2.4D-05, -2.9D-06, r^2= 4.5D+00 + Vector 38 Occ=0.000000D+00 E=-5.746603D+00 + MO Center= -8.2D-09, -1.8D-13, 1.8D-12, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.412934 4 O py 78 0.412938 5 O py - 67 0.274136 4 O py 81 0.274139 5 O py - 13 -0.264188 1 Zn py 10 0.118028 1 Zn py - 62 0.104180 4 O s 76 -0.104182 5 O s - 36 -0.091428 2 O py 50 -0.091427 3 O py + 41 0.694464 2 O py 55 -0.694464 3 O py + 46 -0.155672 2 O d -2 60 -0.155672 3 O d -2 + 27 -0.071597 1 Zn d -2 32 0.066600 1 Zn d -2 - Vector 39 Occ=1.000000D+00 E=-3.575105D-01 - MO Center= -7.8D-06, 1.1D-06, -2.9D-06, r^2= 4.5D+00 + Vector 39 Occ=0.000000D+00 E=-5.745225D+00 + MO Center= 3.9D-10, 1.8D-12, 3.8D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.412933 2 O px 49 0.412934 3 O px - 38 0.274136 2 O px 52 0.274137 3 O px - 12 -0.264191 1 Zn px 9 0.118029 1 Zn px - 34 0.104182 2 O s 48 -0.104183 3 O s - 63 -0.091433 4 O px 77 -0.091432 5 O px + 42 0.648850 2 O pz 56 -0.648850 3 O pz + 68 -0.253794 4 O px 82 0.253794 5 O px + 49 0.144104 2 O d 1 63 0.144104 3 O d 1 + 30 0.090972 1 Zn d 1 35 -0.088570 1 Zn d 1 + 77 0.053540 4 O d 1 91 0.053540 5 O d 1 - Vector 40 Occ=1.000000D+00 E=-2.712213D-01 - MO Center= 4.7D-06, 1.4D-05, 3.6D-08, r^2= 4.5D+00 + Vector 40 Occ=0.000000D+00 E=-5.679678D+00 + MO Center= -6.6D-10, 1.0D-09, -1.6D-10, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.292813 2 O py 50 -0.292811 3 O py - 63 0.292826 4 O px 77 -0.292822 5 O px - 39 0.264112 2 O py 53 -0.264111 3 O py - 66 0.264121 4 O px 80 -0.264118 5 O px - 15 -0.156229 1 Zn d -2 + 18 0.953607 1 Zn pz 42 -0.525742 2 O pz + 56 -0.525742 3 O pz 15 -0.511648 1 Zn pz + 98 0.279596 6 O pz 112 0.279596 7 O pz + 12 0.231314 1 Zn pz 67 0.197158 4 O s + 81 -0.197158 5 O s 49 -0.122008 2 O d 1 - Vector 41 Occ=0.000000D+00 E=-2.385564D-01 - MO Center= -1.7D-06, -5.0D-06, 8.6D-08, r^2= 4.2D+00 + Vector 41 Occ=0.000000D+00 E=-5.678822D+00 + MO Center= -1.7D-11, 1.1D-09, -4.0D-09, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.333312 1 Zn d 2 35 0.322850 2 O px - 49 -0.322850 3 O px 64 -0.322846 4 O py - 78 0.322847 5 O py 38 0.243352 2 O px - 52 -0.243352 3 O px 67 -0.243349 4 O py - 81 0.243350 5 O py 24 0.082092 1 Zn d 2 + 16 0.993066 1 Zn px 13 -0.535515 1 Zn px + 68 -0.507759 4 O px 82 -0.507759 5 O px + 96 0.293087 6 O px 110 0.293087 7 O px + 10 0.243404 1 Zn px 39 -0.208285 2 O s + 53 0.208285 3 O s 43 0.118832 2 O px - Vector 42 Occ=0.000000D+00 E=-2.030811D-01 - MO Center= -9.7D-07, 2.1D-05, 3.3D-08, r^2= 4.6D+00 + Vector 42 Occ=0.000000D+00 E=-5.630124D+00 + MO Center= -2.0D-10, -2.8D-10, -1.2D-09, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.427500 4 O px 77 0.427494 5 O px - 66 0.353835 4 O px 80 0.353831 5 O px - 35 0.134861 2 O px 49 0.134861 3 O px - 38 0.112288 2 O px 52 0.112289 3 O px - 12 0.068062 1 Zn px 33 -0.030606 2 O s + 17 1.136350 1 Zn py 14 -0.647979 1 Zn py + 41 -0.386596 2 O py 55 -0.386596 3 O py + 69 -0.373166 4 O py 83 -0.373166 5 O py + 11 0.295670 1 Zn py 95 -0.178364 6 O s + 109 0.178364 7 O s 94 -0.161113 6 O s - Vector 43 Occ=0.000000D+00 E=-2.030780D-01 - MO Center= 7.1D-06, -2.9D-06, 3.4D-08, r^2= 4.6D+00 + Vector 43 Occ=0.000000D+00 E=-5.582689D+00 + MO Center= 2.1D-13, 9.6D-09, -2.9D-12, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.427497 2 O py 50 0.427495 3 O py - 39 0.353835 2 O py 53 0.353834 3 O py - 64 0.134856 4 O py 78 0.134859 5 O py - 67 0.112285 4 O py 81 0.112287 5 O py - 13 0.068068 1 Zn py 61 -0.030607 4 O s + 98 0.696933 6 O pz 112 -0.696933 7 O pz + 103 -0.144950 6 O d -1 117 -0.144950 7 O d -1 + 33 0.072660 1 Zn d -1 28 -0.051321 1 Zn d -1 + 101 -0.025973 6 O pz 115 0.025973 7 O pz - Vector 44 Occ=0.000000D+00 E=-1.714035D-01 - MO Center= -1.2D-05, -3.6D-05, 3.7D-08, r^2= 4.6D+00 + Vector 44 Occ=0.000000D+00 E=-5.582554D+00 + MO Center= -1.1D-12, 8.7D-09, 1.6D-12, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.330803 2 O py 50 -0.330807 3 O py - 63 -0.330791 4 O px 77 0.330802 5 O px - 39 0.258510 2 O py 53 -0.258513 3 O py - 66 -0.258497 4 O px 80 0.258506 5 O px + 96 0.696952 6 O px 110 -0.696952 7 O px + 102 -0.144932 6 O d -2 116 -0.144932 7 O d -2 + 32 0.072614 1 Zn d -2 27 -0.051604 1 Zn d -2 + 99 -0.025990 6 O px 113 0.025990 7 O px - Vector 45 Occ=0.000000D+00 E= 4.356806D-02 - MO Center= 3.0D-07, 9.1D-07, 1.2D-05, r^2= 6.7D+00 + Vector 45 Occ=0.000000D+00 E=-5.543291D+00 + MO Center= -1.8D-11, -1.1D-08, -9.5D-11, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.459501 1 Zn s 34 -0.307124 2 O s - 48 -0.307124 3 O s 62 -0.307123 4 O s - 76 -0.307123 5 O s 3 -0.245918 1 Zn s - 90 -0.234883 6 O s 104 -0.234887 7 O s - 89 -0.142103 6 O s 103 -0.142095 7 O s + 18 0.738036 1 Zn pz 98 -0.621940 6 O pz + 112 -0.621940 7 O pz 15 -0.411607 1 Zn pz + 12 0.187227 1 Zn pz 42 -0.153470 2 O pz + 56 -0.153470 3 O pz 103 0.132427 6 O d -1 + 117 -0.132427 7 O d -1 66 0.122194 4 O s - Vector 46 Occ=0.000000D+00 E= 1.269645D-01 - MO Center= 2.1D-07, 6.4D-07, -1.6D-06, r^2= 5.5D+00 + Vector 46 Occ=0.000000D+00 E=-5.541243D+00 + MO Center= -9.5D-12, -1.0D-08, -1.1D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.238005 1 Zn s 5 -1.630691 1 Zn s - 3 -0.500096 1 Zn s 38 0.208754 2 O px - 52 -0.208754 3 O px 67 0.208752 4 O py - 81 -0.208752 5 O py 35 0.197116 2 O px - 49 -0.197116 3 O px 64 0.197115 4 O py + 16 0.769256 1 Zn px 96 -0.616309 6 O px + 110 -0.616309 7 O px 13 -0.430933 1 Zn px + 10 0.197013 1 Zn px 68 -0.155386 4 O px + 82 -0.155386 5 O px 102 0.131218 6 O d -2 + 116 -0.131218 7 O d -2 38 -0.124840 2 O s - Vector 47 Occ=0.000000D+00 E= 2.007141D-01 - MO Center= 6.2D-08, 1.9D-07, -3.6D-06, r^2= 2.5D+00 + Vector 47 Occ=0.000000D+00 E=-4.942960D+00 + MO Center= -3.2D-13, -2.5D-12, 2.2D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.399867 1 Zn pz 11 -0.307615 1 Zn pz - 96 0.274415 6 O pz 110 0.274413 7 O pz - 89 -0.240540 6 O s 103 0.240539 7 O s - 90 -0.211242 6 O s 104 0.211253 7 O s - 93 0.194257 6 O pz 107 0.194256 7 O pz + 66 0.585988 4 O s 80 -0.585989 5 O s + 70 -0.506198 4 O pz 84 -0.506199 5 O pz + 65 0.189377 4 O s 79 -0.189377 5 O s + 76 -0.166520 4 O d 0 90 0.166520 5 O d 0 + 67 -0.136835 4 O s 81 0.136835 5 O s - Vector 48 Occ=0.000000D+00 E= 2.744279D-01 - MO Center= 4.2D-08, -1.8D-06, 4.6D-06, r^2= 2.8D+00 + Vector 48 Occ=0.000000D+00 E=-4.942729D+00 + MO Center= 1.0D-09, -2.1D-12, -2.2D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.548811 1 Zn py 67 0.393678 4 O py - 81 0.393679 5 O py 62 -0.352692 4 O s - 76 0.352693 5 O s 10 -0.301136 1 Zn py - 61 -0.234794 4 O s 75 0.234794 5 O s - 64 0.220095 4 O py 78 0.220096 5 O py + 66 0.575791 4 O s 80 0.575791 5 O s + 70 -0.507068 4 O pz 84 0.507068 5 O pz + 67 -0.186348 4 O s 81 -0.186348 5 O s + 65 0.184804 4 O s 79 0.184804 5 O s + 34 0.161333 1 Zn d 0 76 -0.160383 4 O d 0 - Vector 49 Occ=0.000000D+00 E= 2.744288D-01 - MO Center= -5.9D-07, 1.3D-07, 4.5D-06, r^2= 2.8D+00 + Vector 49 Occ=0.000000D+00 E=-4.939465D+00 + MO Center= 1.4D-07, -2.6D-12, -2.5D-12, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.548812 1 Zn px 38 0.393680 2 O px - 52 0.393680 3 O px 34 -0.352694 2 O s - 48 0.352694 3 O s 9 -0.301135 1 Zn px - 33 -0.234793 2 O s 47 0.234793 3 O s - 35 0.220096 2 O px 49 0.220096 3 O px + 38 0.585511 2 O s 52 -0.585511 3 O s + 40 0.506551 2 O px 54 0.506551 3 O px + 37 0.189259 2 O s 51 -0.189259 3 O s + 50 -0.144134 2 O d 2 64 0.144134 3 O d 2 + 39 -0.136508 2 O s 53 0.136507 3 O s - Vector 50 Occ=0.000000D+00 E= 6.776691D-01 - MO Center= 4.7D-11, 2.6D-06, 1.1D-04, r^2= 4.8D+00 + Vector 50 Occ=0.000000D+00 E=-4.939027D+00 + MO Center= -1.4D-07, -2.0D-12, -3.5D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -0.539162 6 O py 109 0.539098 7 O py - 92 0.493697 6 O py 106 -0.493652 7 O py - 65 0.385965 4 O pz 79 -0.385963 5 O pz - 68 -0.358191 4 O pz 82 0.358189 5 O pz - 16 0.198400 1 Zn d -1 21 -0.173388 1 Zn d -1 + 38 0.578094 2 O s 52 0.578094 3 O s + 40 0.507232 2 O px 54 -0.507232 3 O px + 39 -0.198832 2 O s 53 -0.198832 3 O s + 37 0.184976 2 O s 51 0.184976 3 O s + 36 0.152574 1 Zn d 2 50 -0.138787 2 O d 2 - Vector 51 Occ=0.000000D+00 E= 6.776703D-01 - MO Center= 8.7D-07, 1.3D-10, 1.1D-04, r^2= 4.8D+00 + Vector 51 Occ=0.000000D+00 E=-4.852089D+00 + MO Center= -1.2D-13, 2.8D-07, -2.2D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 -0.539164 6 O px 108 0.539100 7 O px - 91 0.493699 6 O px 105 -0.493653 7 O px - 37 0.385962 2 O pz 51 -0.385962 3 O pz - 40 -0.358187 2 O pz 54 0.358186 3 O pz - 18 -0.198400 1 Zn d 1 23 0.173388 1 Zn d 1 + 94 0.590039 6 O s 108 0.590039 7 O s + 97 0.516104 6 O py 111 -0.516103 7 O py + 95 -0.191164 6 O s 109 -0.191164 7 O s + 93 0.188221 6 O s 107 0.188221 7 O s + 36 -0.146690 1 Zn d 2 106 0.130363 6 O d 2 - Vector 52 Occ=0.000000D+00 E= 7.531711D-01 - MO Center= -4.9D-08, -1.5D-07, 9.6D-05, r^2= 7.7D+00 + Vector 52 Occ=0.000000D+00 E=-4.850330D+00 + MO Center= -3.2D-13, -2.8D-07, -2.4D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 90 -0.932889 6 O s 104 0.932811 7 O s - 89 0.856217 6 O s 103 -0.856148 7 O s - 93 0.435841 6 O pz 96 -0.434585 6 O pz - 107 0.435842 7 O pz 110 -0.434596 7 O pz - 14 0.235288 1 Zn pz 88 0.160441 6 O s + 94 0.574862 6 O s 108 -0.574862 7 O s + 97 0.516608 6 O py 111 0.516608 7 O py + 93 0.186917 6 O s 107 -0.186917 7 O s + 106 0.131410 6 O d 2 120 -0.131410 7 O d 2 + 95 -0.120257 6 O s 109 0.120257 7 O s - Vector 53 Occ=0.000000D+00 E= 7.657216D-01 - MO Center= 8.0D-07, 2.4D-06, -1.3D-04, r^2= 7.4D+00 + Vector 53 Occ=0.000000D+00 E=-3.723602D+00 + MO Center= 2.1D-10, 3.6D-09, 2.5D-09, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 90 -0.938317 6 O s 104 -0.938346 7 O s - 89 0.902961 6 O s 103 0.902998 7 O s - 96 -0.341722 6 O pz 110 0.341769 7 O pz - 33 -0.315332 2 O s 47 -0.315332 3 O s - 61 -0.315344 4 O s 75 -0.315341 5 O s + 95 0.967320 6 O s 109 0.967320 7 O s + 94 -0.782238 6 O s 108 -0.782238 7 O s + 67 -0.590514 4 O s 81 -0.590514 5 O s + 100 -0.589637 6 O py 114 0.589637 7 O py + 31 0.531189 1 Zn d 2 39 -0.461914 2 O s - Vector 54 Occ=0.000000D+00 E= 7.809502D-01 - MO Center= 1.5D-06, 4.4D-06, -1.6D-09, r^2= 4.3D+00 + Vector 54 Occ=0.000000D+00 E=-3.697612D+00 + MO Center= 6.2D-10, 7.5D-11, 2.7D-09, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.466382 2 O py 50 -0.466381 3 O py - 63 0.466386 4 O px 77 -0.466384 5 O px - 39 -0.414403 2 O py 53 0.414402 3 O py - 66 -0.414410 4 O px 80 0.414407 5 O px - 15 0.222695 1 Zn d -2 20 -0.214182 1 Zn d -2 + 39 0.983955 2 O s 53 0.983955 3 O s + 67 -0.918101 4 O s 81 -0.918101 5 O s + 38 -0.750617 2 O s 52 -0.750617 3 O s + 66 0.698868 4 O s 80 0.698868 5 O s + 29 0.581195 1 Zn d 0 43 -0.565548 2 O px - Vector 55 Occ=0.000000D+00 E= 8.398930D-01 - MO Center= -1.3D-07, 3.3D-07, -3.5D-05, r^2= 5.7D+00 + Vector 55 Occ=0.000000D+00 E=-3.674202D+00 + MO Center= 1.0D-11, 5.0D-11, -4.4D-09, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.803664 6 O py 109 0.803669 7 O py - 92 -0.626939 6 O py 106 -0.626953 7 O py - 13 -0.582234 1 Zn py 62 0.272281 4 O s - 76 -0.272278 5 O s 10 0.098200 1 Zn py - 36 0.092702 2 O py 50 0.092702 3 O py + 67 1.762291 4 O s 81 -1.762291 5 O s + 18 1.739331 1 Zn pz 66 -1.050454 4 O s + 80 1.050454 5 O s 73 1.000730 4 O pz + 87 1.000730 5 O pz 70 -0.319080 4 O pz + 84 -0.319080 5 O pz 15 -0.303484 1 Zn pz - Vector 56 Occ=0.000000D+00 E= 8.398931D-01 - MO Center= 1.1D-07, -3.9D-07, -3.5D-05, r^2= 5.7D+00 + Vector 56 Occ=0.000000D+00 E=-3.671210D+00 + MO Center= -6.9D-10, 5.1D-11, 5.9D-11, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.803664 6 O px 108 0.803669 7 O px - 91 -0.626939 6 O px 105 -0.626953 7 O px - 12 -0.582231 1 Zn px 34 0.272271 2 O s - 48 -0.272271 3 O s 9 0.098199 1 Zn px - 63 0.092704 4 O px 77 0.092704 5 O px + 39 -1.761092 2 O s 53 1.761092 3 O s + 16 1.737001 1 Zn px 38 1.050166 2 O s + 52 -1.050166 3 O s 43 1.000029 2 O px + 57 1.000029 3 O px 40 -0.318835 2 O px + 54 -0.318835 3 O px 13 -0.304008 1 Zn px - Vector 57 Occ=0.000000D+00 E= 8.581966D-01 - MO Center= 2.0D-05, 6.0D-05, 9.1D-06, r^2= 6.9D+00 + Vector 57 Occ=0.000000D+00 E=-3.639650D+00 + MO Center= 6.7D-12, -3.1D-09, 5.4D-11, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.714791 2 O s 47 0.714781 3 O s - 61 -0.714805 4 O s 75 -0.714774 5 O s - 34 -0.697498 2 O s 48 -0.697488 3 O s - 62 0.697515 4 O s 76 0.697483 5 O s - 38 -0.250593 2 O px 52 0.250587 3 O px + 95 -1.530123 6 O s 109 1.530123 7 O s + 17 1.410255 1 Zn py 94 0.986318 6 O s + 108 -0.986318 7 O s 100 0.899963 6 O py + 114 0.899963 7 O py 14 -0.324576 1 Zn py + 97 -0.324138 6 O py 111 -0.324138 7 O py - Vector 58 Occ=0.000000D+00 E= 8.778329D-01 - MO Center= -7.5D-08, -5.5D-05, 5.8D-06, r^2= 7.1D+00 + Vector 58 Occ=0.000000D+00 E=-3.421495D+00 + MO Center= -1.3D-10, -3.3D-10, -7.1D-10, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 -0.900668 4 O s 76 0.900693 5 O s - 61 0.833925 4 O s 75 -0.833950 5 O s - 64 0.470130 4 O py 78 0.470136 5 O py - 67 -0.435727 4 O py 81 -0.435734 5 O py - 13 0.219743 1 Zn py 60 0.158333 4 O s + 4 2.459086 1 Zn s 3 -1.568435 1 Zn s + 39 -1.069475 2 O s 53 -1.069475 3 O s + 67 -1.066976 4 O s 81 -1.066976 5 O s + 2 0.935674 1 Zn s 95 -0.926766 6 O s + 109 -0.926766 7 O s 38 0.651091 2 O s - Vector 59 Occ=0.000000D+00 E= 8.778361D-01 - MO Center= -1.8D-05, -2.2D-07, 5.9D-06, r^2= 7.1D+00 + Vector 59 Occ=0.000000D+00 E=-3.262607D+00 + MO Center= 7.1D-13, 1.5D-10, 1.9D-10, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.900680 2 O s 48 0.900689 3 O s - 33 0.833935 2 O s 47 -0.833943 3 O s - 35 0.470133 2 O px 49 0.470135 3 O px - 38 -0.435727 2 O px 52 -0.435729 3 O px - 12 0.219752 1 Zn px 32 0.158335 2 O s + 33 1.098444 1 Zn d -1 28 -0.428972 1 Zn d -1 + 69 0.165264 4 O py 83 -0.165264 5 O py + 98 -0.153872 6 O pz 112 0.153872 7 O pz + 23 0.080626 1 Zn d -1 75 -0.080863 4 O d -1 + 89 -0.080863 5 O d -1 103 -0.072524 6 O d -1 - Vector 60 Occ=0.000000D+00 E= 9.267199D-01 - MO Center= 2.5D-06, 7.6D-06, -7.3D-06, r^2= 5.2D+00 + Vector 60 Occ=0.000000D+00 E=-3.260660D+00 + MO Center= 3.1D-11, 1.5D-10, 5.4D-12, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.543188 2 O pz 54 0.543186 3 O pz - 68 -0.543262 4 O pz 82 -0.543257 5 O pz - 37 -0.471350 2 O pz 51 -0.471349 3 O pz - 65 0.471405 4 O pz 79 0.471401 5 O pz + 32 1.099024 1 Zn d -2 27 -0.429715 1 Zn d -2 + 41 -0.164749 2 O py 55 0.164749 3 O py + 96 -0.154071 6 O px 110 0.154071 7 O px + 22 0.081073 1 Zn d -2 46 -0.080321 2 O d -2 + 60 -0.080321 3 O d -2 102 -0.072740 6 O d -2 - Vector 61 Occ=0.000000D+00 E= 9.543109D-01 - MO Center= 4.2D-06, 1.2D-05, -8.3D-07, r^2= 5.5D+00 + Vector 61 Occ=0.000000D+00 E=-3.228553D+00 + MO Center= 3.2D-11, 3.2D-12, 2.0D-10, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.890676 1 Zn pz 40 -0.610710 2 O pz - 54 -0.610708 3 O pz 68 -0.610648 4 O pz - 82 -0.610641 5 O pz 37 0.456437 2 O pz - 51 0.456435 3 O pz 65 0.456383 4 O pz - 79 0.456377 5 O pz 90 -0.295669 6 O s + 35 1.048503 1 Zn d 1 30 -0.426575 1 Zn d 1 + 42 0.172645 2 O pz 56 -0.172645 3 O pz + 68 -0.173387 4 O px 82 0.173387 5 O px + 77 -0.088014 4 O d 1 91 -0.088014 5 O d 1 + 49 -0.087208 2 O d 1 63 -0.087208 3 O d 1 - Vector 62 Occ=0.000000D+00 E= 9.609697D-01 - MO Center= -4.8D-07, -1.4D-06, 3.6D-05, r^2= 4.5D+00 + Vector 62 Occ=0.000000D+00 E=-2.785884D+00 + MO Center= 5.6D-11, -1.2D-11, 4.2D-10, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.910640 1 Zn s 96 0.738014 6 O pz - 110 -0.737992 7 O pz 93 -0.544258 6 O pz - 107 0.544240 7 O pz 5 -0.441186 1 Zn s - 33 -0.317367 2 O s 47 -0.317367 3 O s - 61 -0.317359 4 O s 75 -0.317361 5 O s + 72 -0.511099 4 O py 86 -0.511099 5 O py + 44 0.508476 2 O py 58 0.508476 3 O py + 41 -0.312581 2 O py 55 -0.312581 3 O py + 69 0.313885 4 O py 83 0.313885 5 O py + 75 -0.249293 4 O d -1 89 0.249293 5 O d -1 - Vector 63 Occ=0.000000D+00 E= 9.982341D-01 - MO Center= -7.2D-08, 5.3D-06, 5.1D-05, r^2= 5.4D+00 + Vector 63 Occ=0.000000D+00 E=-2.727487D+00 + MO Center= 1.4D-12, 4.2D-10, 6.2D-10, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 -0.801308 4 O px 80 -0.801305 5 O px - 12 0.754038 1 Zn px 63 0.669922 4 O px - 77 0.669921 5 O px 38 0.262473 2 O px - 52 0.262473 3 O px 34 -0.248460 2 O s - 48 0.248460 3 O s 94 -0.146131 6 O px + 71 0.562523 4 O px 85 0.562523 5 O px + 99 -0.453612 6 O px 113 -0.453612 7 O px + 68 -0.334023 4 O px 82 -0.334023 5 O px + 96 0.281636 6 O px 110 0.281636 7 O px + 77 -0.272407 4 O d 1 91 0.272407 5 O d 1 - Vector 64 Occ=0.000000D+00 E= 9.982370D-01 - MO Center= 1.8D-06, -2.2D-07, 5.1D-05, r^2= 5.4D+00 + Vector 64 Occ=0.000000D+00 E=-2.726208D+00 + MO Center= 8.0D-11, 4.2D-10, 1.9D-11, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.801307 2 O py 53 -0.801306 3 O py - 13 0.754038 1 Zn py 36 0.669923 2 O py - 50 0.669923 3 O py 67 0.262472 4 O py - 81 0.262472 5 O py 62 -0.248465 4 O s - 76 0.248465 5 O s 95 -0.146129 6 O py + 45 0.561821 2 O pz 59 0.561821 3 O pz + 101 -0.454944 6 O pz 115 -0.454944 7 O pz + 42 -0.333602 2 O pz 56 -0.333602 3 O pz + 98 0.282206 6 O pz 112 0.282206 7 O pz + 49 0.271287 2 O d 1 63 -0.271287 3 O d 1 - Vector 65 Occ=0.000000D+00 E= 1.003250D+00 - MO Center= 9.9D-11, -2.2D-05, -1.4D-04, r^2= 5.6D+00 + Vector 65 Occ=0.000000D+00 E=-2.532633D+00 + MO Center= -7.1D-11, 3.3D-12, -4.9D-10, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.627092 4 O pz 82 -0.627104 5 O pz - 95 -0.537663 6 O py 109 0.537751 7 O py - 65 -0.521674 4 O pz 79 0.521683 5 O pz - 92 0.405357 6 O py 106 -0.405416 7 O py - 21 0.084582 1 Zn d -1 16 -0.072837 1 Zn d -1 + 45 0.489572 2 O pz 59 -0.489572 3 O pz + 71 0.491900 4 O px 85 -0.491900 5 O px + 77 -0.323147 4 O d 1 91 -0.323147 5 O d 1 + 49 0.320793 2 O d 1 63 0.320793 3 O d 1 + 42 -0.311071 2 O pz 56 0.311071 3 O pz - Vector 66 Occ=0.000000D+00 E= 1.003252D+00 - MO Center= -7.3D-06, 2.3D-10, -1.4D-04, r^2= 5.6D+00 + Vector 66 Occ=0.000000D+00 E=-2.507452D+00 + MO Center= 8.0D-13, -1.2D-10, -7.6D-11, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.627097 2 O pz 54 -0.627101 3 O pz - 94 -0.537661 6 O px 108 0.537748 7 O px - 37 -0.521679 2 O pz 51 0.521682 3 O pz - 91 0.405355 6 O px 105 -0.405414 7 O px - 23 -0.084585 1 Zn d 1 18 0.072839 1 Zn d 1 + 72 0.565531 4 O py 86 -0.565531 5 O py + 101 0.424579 6 O pz 115 -0.424579 7 O pz + 75 0.350999 4 O d -1 89 0.350999 5 O d -1 + 69 -0.335305 4 O py 83 0.335305 5 O py + 98 -0.281778 6 O pz 112 0.281778 7 O pz - Vector 67 Occ=0.000000D+00 E= 1.046537D+00 - MO Center= -1.6D-06, -4.7D-06, 7.7D-07, r^2= 6.5D+00 + Vector 67 Occ=0.000000D+00 E=-2.505285D+00 + MO Center= -7.9D-12, -1.1D-10, 6.0D-12, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.040788 1 Zn s 5 -0.853173 1 Zn s - 38 0.566699 2 O px 52 -0.566700 3 O px - 67 0.566711 4 O py 81 -0.566712 5 O py - 35 -0.425719 2 O px 49 0.425720 3 O px - 64 -0.425729 4 O py 78 0.425730 5 O py + 44 0.564938 2 O py 58 -0.564938 3 O py + 99 -0.426068 6 O px 113 0.426068 7 O px + 46 -0.349655 2 O d -2 60 -0.349655 3 O d -2 + 41 -0.335073 2 O py 55 0.335073 3 O py + 96 0.282222 6 O px 110 -0.282222 7 O px - Vector 68 Occ=0.000000D+00 E= 1.113880D+00 - MO Center= 4.4D-07, 1.3D-06, -1.7D-06, r^2= 3.1D+00 + Vector 68 Occ=0.000000D+00 E=-2.480163D+00 + MO Center= 6.4D-11, 7.3D-11, 4.5D-10, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.469582 2 O px 52 -0.469581 3 O px - 67 -0.469570 4 O py 81 0.469567 5 O py - 35 -0.416131 2 O px 49 0.416131 3 O px - 64 0.416119 4 O py 78 -0.416118 5 O py - 33 0.354475 2 O s 47 0.354474 3 O s + 36 2.079912 1 Zn d 2 95 1.741282 6 O s + 109 1.741282 7 O s 34 1.179345 1 Zn d 0 + 39 -0.857541 2 O s 53 -0.857541 3 O s + 67 -0.833053 4 O s 81 -0.833053 5 O s + 94 -0.510398 6 O s 108 -0.510398 7 O s - Vector 69 Occ=0.000000D+00 E= 1.119598D+00 - MO Center= -2.9D-06, -8.7D-06, 9.0D-09, r^2= 5.5D+00 + Vector 69 Occ=0.000000D+00 E=-2.378151D+00 + MO Center= 1.9D-10, 3.3D-10, 1.0D-09, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.587265 2 O py 53 -0.587267 3 O py - 66 -0.587261 4 O px 80 0.587266 5 O px - 36 -0.489408 2 O py 50 0.489410 3 O py - 63 0.489403 4 O px 77 -0.489407 5 O px + 34 2.023432 1 Zn d 0 67 -1.495575 4 O s + 81 -1.495575 5 O s 39 1.477253 2 O s + 53 1.477253 3 O s 36 -1.139023 1 Zn d 2 + 66 0.416410 4 O s 80 0.416410 5 O s + 38 -0.411603 2 O s 52 -0.411603 3 O s - Vector 70 Occ=0.000000D+00 E= 1.219454D+00 - MO Center= -5.3D-08, -1.6D-07, 1.8D-05, r^2= 4.3D+00 + Vector 70 Occ=0.000000D+00 E=-2.342514D+00 + MO Center= -5.9D-11, -5.2D-11, -3.9D-10, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.441117 1 Zn pz 90 -1.373497 6 O s - 104 1.373489 7 O s 96 1.050791 6 O pz - 110 1.050771 7 O pz 89 0.907867 6 O s - 103 -0.907868 7 O s 93 -0.493300 6 O pz - 107 -0.493289 7 O pz 11 -0.150306 1 Zn pz + 17 1.145569 1 Zn py 95 -0.811253 6 O s + 109 0.811253 7 O s 44 -0.514511 2 O py + 58 -0.514511 3 O py 72 -0.511150 4 O py + 86 -0.511150 5 O py 94 0.463537 6 O s + 108 -0.463537 7 O s 14 -0.380947 1 Zn py - Vector 71 Occ=0.000000D+00 E= 1.366051D+00 - MO Center= 3.9D-05, 1.2D-04, -1.8D-05, r^2= 4.6D+00 + Vector 71 Occ=0.000000D+00 E=-2.324089D+00 + MO Center= -2.5D-11, -1.7D-10, -1.9D-10, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.713708 1 Zn s 34 -1.309764 2 O s - 48 -1.309680 3 O s 62 -1.309847 4 O s - 76 -1.309595 5 O s 90 -1.198664 6 O s - 104 -1.198698 7 O s 5 0.979527 1 Zn s - 33 0.793580 2 O s 47 0.793528 3 O s + 18 1.078700 1 Zn pz 67 0.805447 4 O s + 81 -0.805447 5 O s 101 -0.520140 6 O pz + 115 -0.520140 7 O pz 66 -0.443287 4 O s + 80 0.443287 5 O s 45 -0.430996 2 O pz + 59 -0.430996 3 O pz 15 -0.332171 1 Zn pz - Vector 72 Occ=0.000000D+00 E= 1.369166D+00 - MO Center= 1.4D-07, -1.2D-04, 9.1D-05, r^2= 4.0D+00 + Vector 72 Occ=0.000000D+00 E=-2.322703D+00 + MO Center= -9.1D-11, -1.7D-10, -1.7D-10, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.684276 1 Zn py 62 -1.591415 4 O s - 76 1.591622 5 O s 67 1.129734 4 O py - 81 1.129814 5 O py 61 0.989839 4 O s - 75 -0.989965 5 O s 64 -0.498113 4 O py - 78 -0.498142 5 O py 60 0.153462 4 O s + 16 1.084278 1 Zn px 39 -0.808170 2 O s + 53 0.808170 3 O s 99 -0.522197 6 O px + 113 -0.522197 7 O px 38 0.444109 2 O s + 52 -0.444109 3 O s 71 -0.430373 4 O px + 85 -0.430373 5 O px 13 -0.335113 1 Zn px - Vector 73 Occ=0.000000D+00 E= 1.369168D+00 - MO Center= -4.0D-05, 5.2D-07, 8.9D-05, r^2= 4.0D+00 + Vector 73 Occ=0.000000D+00 E=-2.215672D+00 + MO Center= -4.7D-12, -1.2D-10, 1.2D-08, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.684275 1 Zn px 34 -1.591483 2 O s - 48 1.591552 3 O s 38 1.129760 2 O px - 52 1.129787 3 O px 33 0.989881 2 O s - 47 -0.989923 3 O s 35 -0.498123 2 O px - 49 -0.498133 3 O px 32 0.153468 2 O s + 74 0.650943 4 O d -2 88 0.650943 5 O d -2 + 32 0.399080 1 Zn d -2 99 -0.298691 6 O px + 113 0.298691 7 O px 44 -0.226038 2 O py + 58 0.226038 3 O py 102 0.143545 6 O d -2 + 116 0.143545 7 O d -2 96 0.131141 6 O px - Vector 74 Occ=0.000000D+00 E= 1.370066D+00 - MO Center= 1.9D-10, -5.8D-07, -9.5D-05, r^2= 1.7D+00 + Vector 74 Occ=0.000000D+00 E=-2.212614D+00 + MO Center= 1.5D-09, -1.1D-10, -3.9D-11, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.023394 1 Zn d -1 16 -0.619249 1 Zn d -1 - 68 -0.274228 4 O pz 82 0.274229 5 O pz - 95 -0.170055 6 O py 109 0.170089 7 O py - 65 0.167831 4 O pz 79 -0.167832 5 O pz - 92 0.101336 6 O py 106 -0.101329 7 O py + 47 0.649767 2 O d -1 61 0.649767 3 O d -1 + 33 0.404268 1 Zn d -1 101 -0.301635 6 O pz + 115 0.301635 7 O pz 72 0.226967 4 O py + 86 -0.226967 5 O py 103 0.145641 6 O d -1 + 117 0.145641 7 O d -1 98 0.132416 6 O pz - Vector 75 Occ=0.000000D+00 E= 1.370066D+00 - MO Center= -1.9D-07, 6.3D-10, -9.4D-05, r^2= 1.7D+00 + Vector 75 Occ=0.000000D+00 E=-2.175896D+00 + MO Center= -2.9D-13, -1.1D-12, -1.1D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.023394 1 Zn d 1 18 -0.619248 1 Zn d 1 - 40 0.274230 2 O pz 54 -0.274230 3 O pz - 94 0.170054 6 O px 108 -0.170088 7 O px - 37 -0.167833 2 O pz 51 0.167833 3 O pz - 91 -0.101336 6 O px 105 0.101329 7 O px + 74 0.707093 4 O d -2 88 -0.707093 5 O d -2 - Vector 76 Occ=0.000000D+00 E= 1.385034D+00 - MO Center= -3.8D-07, -1.1D-06, 7.3D-09, r^2= 1.8D+00 + Vector 76 Occ=0.000000D+00 E=-2.174562D+00 + MO Center= -2.6D-13, -1.1D-11, 1.3D-09, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.022277 1 Zn d -2 15 -0.611556 1 Zn d -2 - 39 -0.243032 2 O py 53 0.243033 3 O py - 66 -0.243030 4 O px 80 0.243031 5 O px - 36 0.152305 2 O py 50 -0.152305 3 O py - 63 0.152303 4 O px 77 -0.152303 5 O px + 78 0.702924 4 O d 2 92 -0.702924 5 O d 2 + 49 0.058378 2 O d 1 63 -0.058378 3 O d 1 + 103 0.043024 6 O d -1 117 -0.043024 7 O d -1 + 101 -0.027878 6 O pz 115 -0.027878 7 O pz - Vector 77 Occ=0.000000D+00 E= 1.598030D+00 - MO Center= -1.8D-07, -5.3D-07, -6.7D-06, r^2= 2.9D+00 + Vector 77 Occ=0.000000D+00 E=-2.172220D+00 + MO Center= -1.5D-09, -9.5D-13, -4.7D-12, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.065753 1 Zn d 0 17 -0.513167 1 Zn d 0 - 34 0.413942 2 O s 48 0.413943 3 O s - 62 0.413974 4 O s 76 0.413976 5 O s - 96 0.387926 6 O pz 110 -0.387930 7 O pz - 90 -0.366789 6 O s 104 -0.366797 7 O s + 47 0.707093 2 O d -1 61 -0.707093 3 O d -1 - Vector 78 Occ=0.000000D+00 E= 1.615767D+00 - MO Center= -3.4D-07, -1.0D-06, -4.3D-07, r^2= 2.8D+00 + Vector 78 Occ=0.000000D+00 E=-2.170958D+00 + MO Center= 2.0D-10, -1.0D-11, -1.7D-12, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.086400 1 Zn d 2 19 -0.515848 1 Zn d 2 - 34 -0.487648 2 O s 48 -0.487649 3 O s - 62 0.487612 4 O s 76 0.487615 5 O s - 38 0.421883 2 O px 52 -0.421883 3 O px - 67 -0.421857 4 O py 81 0.421859 5 O py + 48 0.606116 2 O d 0 62 -0.606116 3 O d 0 + 50 0.355976 2 O d 2 64 -0.355976 3 O d 2 + 77 0.059000 4 O d 1 91 -0.059000 5 O d 1 + 102 -0.042969 6 O d -2 116 0.042969 7 O d -2 + 99 0.027317 6 O px 113 0.027317 7 O px - Vector 79 Occ=0.000000D+00 E= 2.418985D+00 - MO Center= -1.5D-09, -4.5D-09, 3.0D-01, r^2= 4.7D+00 + Vector 79 Occ=0.000000D+00 E=-2.114278D+00 + MO Center= -3.1D-10, 3.0D-09, -2.1D-09, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.755302 6 O d -2 111 -0.655376 7 O d -2 + 34 0.640088 1 Zn d 0 39 0.472364 2 O s + 53 0.472364 3 O s 67 -0.465155 4 O s + 81 -0.465155 5 O s 104 0.406676 6 O d 0 + 118 0.406676 7 O d 0 36 -0.383595 1 Zn d 2 + 78 0.359491 4 O d 2 92 0.359491 5 O d 2 - Vector 80 Occ=0.000000D+00 E= 2.419205D+00 - MO Center= -1.1D-09, -2.9D-09, -3.0D-01, r^2= 4.7D+00 + Vector 80 Occ=0.000000D+00 E=-2.106603D+00 + MO Center= 8.4D-12, 4.7D-09, 5.7D-11, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.755201 7 O d -2 97 0.655260 6 O d -2 + 35 0.703553 1 Zn d 1 105 0.563308 6 O d 1 + 119 0.563308 7 O d 1 45 0.361234 2 O pz + 59 -0.361234 3 O pz 71 -0.357960 4 O px + 85 0.357960 5 O px 49 0.252981 2 O d 1 + 63 0.252981 3 O d 1 77 0.252784 4 O d 1 - Vector 81 Occ=0.000000D+00 E= 2.420538D+00 - MO Center= -1.8D-09, -5.0D-09, 3.4D-01, r^2= 4.7D+00 + Vector 81 Occ=0.000000D+00 E=-2.034289D+00 + MO Center= 1.2D-12, -2.9D-09, 9.4D-12, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.761649 6 O d 2 115 -0.647798 7 O d 2 + 104 0.607995 6 O d 0 118 -0.607995 7 O d 0 + 106 -0.350348 6 O d 2 120 0.350348 7 O d 2 + 75 -0.060008 4 O d -1 89 0.060008 5 O d -1 + 46 -0.058951 2 O d -2 60 0.058951 3 O d -2 - Vector 82 Occ=0.000000D+00 E= 2.420732D+00 - MO Center= 4.9D-10, 8.7D-10, -3.4D-01, r^2= 4.7D+00 + Vector 82 Occ=0.000000D+00 E=-2.033221D+00 + MO Center= -1.5D-13, -3.2D-09, -1.1D-12, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 0.761409 7 O d 2 101 0.647515 6 O d 2 + 105 0.707107 6 O d 1 119 -0.707107 7 O d 1 - Vector 83 Occ=0.000000D+00 E= 2.442470D+00 - MO Center= 2.2D-09, 7.0D-07, 5.2D-04, r^2= 4.8D+00 + Vector 83 Occ=0.000000D+00 E=-1.947346D+00 + MO Center= 1.4D-09, 5.2D-10, 2.0D-08, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.695389 6 O d -1 112 0.695210 7 O d -1 - 70 -0.117519 4 O d -1 84 -0.117517 5 O d -1 - 21 0.110962 1 Zn d -1 16 -0.057542 1 Zn d -1 + 5 0.674083 1 Zn s 4 0.555854 1 Zn s + 3 -0.550324 1 Zn s 76 -0.530171 4 O d 0 + 90 -0.530171 5 O d 0 67 -0.351041 4 O s + 81 -0.351041 5 O s 95 -0.345524 6 O s + 109 -0.345524 7 O s 50 -0.342632 2 O d 2 - Vector 84 Occ=0.000000D+00 E= 2.442470D+00 - MO Center= 2.3D-07, 6.5D-09, 5.2D-04, r^2= 4.8D+00 + Vector 84 Occ=0.000000D+00 E=-1.940611D+00 + MO Center= 9.4D-10, -1.5D-09, 5.5D-09, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.695390 6 O d 1 114 0.695210 7 O d 1 - 44 -0.117515 2 O d 1 58 -0.117515 3 O d 1 - 23 0.110963 1 Zn d 1 18 -0.057542 1 Zn d 1 + 35 0.519090 1 Zn d 1 77 0.418126 4 O d 1 + 91 0.418126 5 O d 1 49 0.415226 2 O d 1 + 63 0.415226 3 O d 1 105 -0.376429 6 O d 1 + 119 -0.376429 7 O d 1 45 0.124846 2 O pz + 59 -0.124846 3 O pz 71 -0.118276 4 O px - Vector 85 Occ=0.000000D+00 E= 2.448042D+00 - MO Center= 1.0D-07, 3.0D-07, -5.2D-04, r^2= 4.8D+00 + Vector 85 Occ=0.000000D+00 E=-1.933962D+00 + MO Center= -8.2D-10, 2.1D-09, 3.5D-08, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.675262 6 O d -1 112 -0.675446 7 O d -1 - 13 0.198125 1 Zn py 73 -0.141660 4 O d 2 - 87 0.141660 5 O d 2 62 -0.120163 4 O s - 76 0.120164 5 O s 71 -0.114999 4 O d 0 - 85 0.114998 5 O d 0 41 -0.102241 2 O d -2 + 18 0.832819 1 Zn pz 76 0.575336 4 O d 0 + 90 -0.575336 5 O d 0 67 0.378284 4 O s + 81 -0.378284 5 O s 73 0.328114 4 O pz + 87 0.328114 5 O pz 49 -0.320386 2 O d 1 + 63 0.320386 3 O d 1 15 -0.243886 1 Zn pz - Vector 86 Occ=0.000000D+00 E= 2.448042D+00 - MO Center= 1.0D-07, 3.0D-07, -5.2D-04, r^2= 4.8D+00 + Vector 86 Occ=0.000000D+00 E=-1.931542D+00 + MO Center= 9.9D-07, -5.0D-11, -5.5D-08, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.675262 6 O d 1 114 -0.675447 7 O d 1 - 12 -0.198128 1 Zn px 45 -0.141658 2 O d 2 - 59 0.141658 3 O d 2 34 0.120165 2 O s - 48 -0.120165 3 O s 43 0.114995 2 O d 0 - 57 -0.114995 3 O d 0 69 0.102245 4 O d -2 + 50 0.448950 2 O d 2 64 0.448949 3 O d 2 + 76 -0.421363 4 O d 0 90 -0.421363 5 O d 0 + 48 -0.298307 2 O d 0 62 -0.298307 3 O d 0 + 29 0.198139 1 Zn d 0 40 0.193618 2 O px + 54 -0.193618 3 O px 43 -0.181702 2 O px - Vector 87 Occ=0.000000D+00 E= 2.480596D+00 - MO Center= 7.6D-07, 2.3D-06, -5.9D-05, r^2= 4.7D+00 + Vector 87 Occ=0.000000D+00 E=-1.931514D+00 + MO Center= -9.9D-07, 2.3D-09, -4.6D-09, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.614475 6 O d 0 113 -0.614500 7 O d 0 - 14 -0.264429 1 Zn pz 44 -0.247760 2 O d 1 - 58 0.247759 3 O d 1 70 0.247773 4 O d -1 - 84 -0.247771 5 O d -1 90 0.188862 6 O s - 104 -0.188880 7 O s 96 -0.143599 6 O pz + 16 0.822148 1 Zn px 50 -0.498511 2 O d 2 + 64 0.498511 3 O d 2 39 -0.375635 2 O s + 53 0.375635 3 O s 77 0.328470 4 O d 1 + 91 -0.328470 5 O d 1 43 0.325848 2 O px + 57 0.325848 3 O px 48 0.281267 2 O d 0 - Vector 88 Occ=0.000000D+00 E= 2.567802D+00 - MO Center= 1.0D-05, 3.0D-05, -1.2D-07, r^2= 4.4D+00 + Vector 88 Occ=0.000000D+00 E=-1.921929D+00 + MO Center= -2.1D-11, -1.8D-09, 4.4D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.499980 2 O d 1 58 -0.499975 3 O d 1 - 70 0.499988 4 O d -1 84 -0.499972 5 O d -1 + 33 0.670447 1 Zn d -1 75 0.506290 4 O d -1 + 89 0.506290 5 O d -1 103 0.413543 6 O d -1 + 117 0.413543 7 O d -1 101 -0.325144 6 O pz + 115 0.325144 7 O pz 47 -0.210500 2 O d -1 + 61 -0.210500 3 O d -1 98 0.166499 6 O pz - Vector 89 Occ=0.000000D+00 E= 2.587973D+00 - MO Center= 6.8D-06, 1.2D-04, -2.7D-07, r^2= 4.4D+00 + Vector 89 Occ=0.000000D+00 E=-1.920058D+00 + MO Center= 6.0D-10, -1.8D-09, -1.5D-10, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.593074 4 O d 0 85 -0.593022 5 O d 0 - 41 -0.380697 2 O d -2 55 0.380693 3 O d -2 - 13 0.117266 1 Zn py 62 -0.095231 4 O s - 76 0.095226 5 O s 67 0.070835 4 O py - 81 0.070831 5 O py 98 0.049519 6 O d -1 + 32 0.675656 1 Zn d -2 46 0.506076 2 O d -2 + 60 0.506076 3 O d -2 102 0.416020 6 O d -2 + 116 0.416020 7 O d -2 99 -0.325063 6 O px + 113 0.325063 7 O px 74 -0.207778 4 O d -2 + 88 -0.207778 5 O d -2 96 0.166401 6 O px - Vector 90 Occ=0.000000D+00 E= 2.587975D+00 - MO Center= 4.0D-05, 2.0D-05, -2.2D-07, r^2= 4.4D+00 + Vector 90 Occ=0.000000D+00 E=-1.905422D+00 + MO Center= -5.7D-11, 2.2D-08, -4.2D-10, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.593026 2 O d 0 57 -0.593008 3 O d 0 - 69 -0.380748 4 O d -2 83 0.380734 5 O d -2 - 12 0.117252 1 Zn px 34 -0.095221 2 O s - 48 0.095219 3 O s 38 0.070829 2 O px - 52 0.070827 3 O px 100 -0.049511 6 O d 1 + 106 0.548120 6 O d 2 120 0.548120 7 O d 2 + 36 -0.436978 1 Zn d 2 5 0.402221 1 Zn s + 95 -0.353935 6 O s 109 -0.353935 7 O s + 104 0.312161 6 O d 0 118 0.312161 7 O d 0 + 100 0.254210 6 O py 114 -0.254210 7 O py - Vector 91 Occ=0.000000D+00 E= 2.593705D+00 - MO Center= -1.0D-06, 5.7D-03, -3.1D-07, r^2= 4.4D+00 + Vector 91 Occ=0.000000D+00 E=-1.894386D+00 + MO Center= -3.9D-10, -2.1D-08, -2.9D-09, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.685185 4 O d 1 86 0.683113 5 O d 1 - 44 0.177565 2 O d 1 58 0.177566 3 O d 1 - 23 0.031345 1 Zn d 1 + 106 0.413933 6 O d 2 120 -0.413933 7 O d 2 + 17 0.400069 1 Zn py 75 -0.364137 4 O d -1 + 89 0.364137 5 O d -1 46 0.352110 2 O d -2 + 60 -0.352110 3 O d -2 104 0.236406 6 O d 0 + 118 -0.236406 7 O d 0 95 -0.212071 6 O s - Vector 92 Occ=0.000000D+00 E= 2.593709D+00 - MO Center= 1.9D-03, -3.3D-06, -2.7D-07, r^2= 4.4D+00 + Vector 92 Occ=0.000000D+00 E=-1.812884D+00 + MO Center= -3.7D-11, 5.9D-12, -2.5D-10, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.684478 2 O d -1 56 0.683785 3 O d -1 - 70 0.177633 4 O d -1 84 0.177638 5 O d -1 - 21 0.031367 1 Zn d -1 + 75 0.417669 4 O d -1 89 -0.417669 5 O d -1 + 46 0.411248 2 O d -2 60 -0.411248 3 O d -2 + 72 -0.317256 4 O py 86 -0.317256 5 O py + 44 0.287279 2 O py 58 0.287279 3 O py + 104 0.082912 6 O d 0 118 -0.082912 7 O d 0 - Vector 93 Occ=0.000000D+00 E= 2.594032D+00 - MO Center= -1.3D-03, -4.0D-03, -2.4D-08, r^2= 4.4D+00 + Vector 93 Occ=0.000000D+00 E=-1.807759D+00 + MO Center= -3.7D-11, -1.7D-11, 2.0D-09, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 -0.501293 4 O d 1 86 0.503299 5 O d 1 - 42 0.497356 2 O d -1 56 -0.498027 3 O d -1 + 77 0.503003 4 O d 1 91 -0.503003 5 O d 1 + 71 0.494783 4 O px 85 0.494783 5 O px + 16 -0.409071 1 Zn px 50 0.165679 2 O d 2 + 64 -0.165679 3 O d 2 48 -0.150516 2 O d 0 + 62 0.150516 3 O d 0 13 0.119092 1 Zn px - Vector 94 Occ=0.000000D+00 E= 2.594500D+00 - MO Center= -5.6D-04, -1.6D-03, 1.7D-08, r^2= 4.4D+00 + Vector 94 Occ=0.000000D+00 E=-1.805789D+00 + MO Center= 3.0D-10, -1.5D-11, -2.5D-10, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.502159 2 O d -1 56 -0.502436 3 O d -1 - 72 0.497282 4 O d 1 86 -0.498102 5 O d 1 + 49 -0.509208 2 O d 1 63 0.509208 3 O d 1 + 45 0.491517 2 O pz 59 0.491517 3 O pz + 18 -0.394016 1 Zn pz 76 -0.208647 4 O d 0 + 90 0.208647 5 O d 0 42 -0.115280 2 O pz + 56 -0.115280 3 O pz 15 0.114379 1 Zn pz - Vector 95 Occ=0.000000D+00 E= 2.599121D+00 - MO Center= -1.4D-05, -4.1D-05, 1.4D-06, r^2= 4.4D+00 + Vector 95 Occ=0.000000D+00 E=-1.786954D+00 + MO Center= 3.7D-11, -1.5D-09, 2.7D-10, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.462135 2 O d 0 57 0.462144 3 O d 0 - 71 0.462597 4 O d 0 85 0.462626 5 O d 0 - 4 0.242247 1 Zn s 45 0.164708 2 O d 2 - 59 0.164701 3 O d 2 73 -0.164969 4 O d 2 - 87 -0.164950 5 O d 2 99 -0.134709 6 O d 0 + 17 0.603320 1 Zn py 106 0.393232 6 O d 2 + 120 -0.393232 7 O d 2 44 -0.385767 2 O py + 58 -0.385767 3 O py 72 -0.362219 4 O py + 86 -0.362219 5 O py 46 -0.244273 2 O d -2 + 60 0.244273 3 O d -2 104 0.223637 6 O d 0 - Vector 96 Occ=0.000000D+00 E= 2.602992D+00 - MO Center= 8.4D-07, 2.5D-06, 9.2D-09, r^2= 4.4D+00 + Vector 96 Occ=0.000000D+00 E=-1.732959D+00 + MO Center= -4.2D-10, -2.2D-12, -3.0D-09, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.439476 2 O d 0 57 0.439481 3 O d 0 - 71 -0.438976 4 O d 0 85 -0.438989 5 O d 0 - 45 0.238330 2 O d 2 59 0.238322 3 O d 2 - 73 0.238167 4 O d 2 87 0.238141 5 O d 2 - 24 0.049860 1 Zn d 2 34 -0.033370 2 O s + 71 0.417518 4 O px 85 -0.417518 5 O px + 45 0.411010 2 O pz 59 -0.411010 3 O pz + 49 -0.368479 2 O d 1 63 -0.368479 3 O d 1 + 77 0.363179 4 O d 1 91 0.363179 5 O d 1 + 68 -0.117168 4 O px 82 0.117168 5 O px - Vector 97 Occ=0.000000D+00 E= 2.612228D+00 - MO Center= 4.2D-05, 1.3D-04, -6.4D-08, r^2= 4.4D+00 + Vector 97 Occ=0.000000D+00 E=-1.729618D+00 + MO Center= -4.1D-12, 8.8D-09, -4.4D-11, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.499886 2 O d -2 55 0.499865 3 O d -2 - 69 -0.499935 4 O d -2 83 -0.499871 5 O d -2 - 39 -0.027510 2 O py 53 0.027510 3 O py - 66 0.027511 4 O px 80 -0.027511 5 O px + 103 0.565347 6 O d -1 117 -0.565347 7 O d -1 + 101 0.437923 6 O pz 115 0.437923 7 O pz + 18 -0.257792 1 Zn pz 21 0.123449 1 Zn pz + 76 -0.118485 4 O d 0 90 0.118485 5 O d 0 + 98 -0.093362 6 O pz 112 -0.093362 7 O pz - Vector 98 Occ=0.000000D+00 E= 2.613693D+00 - MO Center= -3.0D-06, -2.3D-05, -1.3D-06, r^2= 4.3D+00 + Vector 98 Occ=0.000000D+00 E=-1.729320D+00 + MO Center= -2.0D-12, 8.6D-09, -1.8D-11, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.670577 4 O d -1 84 0.670586 5 O d -1 - 21 0.208945 1 Zn d -1 42 -0.178121 2 O d -1 - 56 -0.178125 3 O d -1 98 0.111050 6 O d -1 - 112 0.111053 7 O d -1 16 -0.104443 1 Zn d -1 - 68 -0.033455 4 O pz 82 0.033454 5 O pz + 102 0.564431 6 O d -2 116 -0.564431 7 O d -2 + 99 0.438824 6 O px 113 0.438824 7 O px + 16 -0.261758 1 Zn px 19 0.123794 1 Zn px + 50 0.119540 2 O d 2 64 -0.119540 3 O d 2 + 96 -0.093868 6 O px 110 -0.093868 7 O px - Vector 99 Occ=0.000000D+00 E= 2.613696D+00 - MO Center= -7.5D-06, -9.1D-06, -1.1D-06, r^2= 4.3D+00 + Vector 99 Occ=0.000000D+00 E=-1.698061D+00 + MO Center= -5.0D-13, -9.1D-09, -1.5D-09, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.670599 2 O d 1 58 0.670602 3 O d 1 - 23 0.208948 1 Zn d 1 72 -0.178045 4 O d 1 - 86 -0.178058 5 O d 1 100 0.111049 6 O d 1 - 114 0.111052 7 O d 1 18 -0.104444 1 Zn d 1 - 40 0.033455 2 O pz 54 -0.033455 3 O pz + 72 0.467414 4 O py 86 -0.467414 5 O py + 103 0.465074 6 O d -1 117 0.465074 7 O d -1 + 101 0.290934 6 O pz 115 -0.290934 7 O pz + 75 -0.287671 4 O d -1 89 -0.287671 5 O d -1 + 33 0.218701 1 Zn d -1 69 -0.134002 4 O py - Vector 100 Occ=0.000000D+00 E= 2.615679D+00 - MO Center= -4.5D-05, -7.7D-05, 1.4D-06, r^2= 4.4D+00 + Vector 100 Occ=0.000000D+00 E=-1.696974D+00 + MO Center= -2.1D-10, -8.9D-09, -3.6D-12, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.475389 4 O d 2 87 -0.475405 5 O d 2 - 41 -0.429819 2 O d -2 55 0.429845 3 O d -2 - 71 -0.298046 4 O d 0 85 0.298085 5 O d 0 + 44 0.464498 2 O py 58 -0.464498 3 O py + 102 -0.463076 6 O d -2 116 -0.463076 7 O d -2 + 99 -0.294599 6 O px 113 0.294599 7 O px + 46 0.290458 2 O d -2 60 0.290458 3 O d -2 + 32 -0.211649 1 Zn d -2 41 -0.132927 2 O py - Vector 101 Occ=0.000000D+00 E= 2.615680D+00 - MO Center= -2.6D-05, -1.3D-04, 1.2D-06, r^2= 4.4D+00 + Vector 101 Occ=0.000000D+00 E=-1.627106D+00 + MO Center= -2.7D-11, -1.3D-10, -2.1D-10, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.475386 2 O d 2 59 -0.475391 3 O d 2 - 69 0.429760 4 O d -2 83 -0.429839 5 O d -2 - 43 0.298120 2 O d 0 57 -0.298133 3 O d 0 + 36 2.677138 1 Zn d 2 95 2.291990 6 O s + 109 2.291990 7 O s 34 1.511353 1 Zn d 0 + 39 -1.034499 2 O s 53 -1.034499 3 O s + 67 -0.997123 4 O s 81 -0.997123 5 O s + 94 -0.699307 6 O s 108 -0.699307 7 O s - Vector 102 Occ=0.000000D+00 E= 2.642135D+00 - MO Center= -1.3D-06, -3.8D-06, 3.2D-05, r^2= 4.3D+00 + Vector 102 Occ=0.000000D+00 E=-1.570517D+00 + MO Center= -2.7D-11, -3.2D-10, -1.3D-10, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.770514 1 Zn s 99 -0.629919 6 O d 0 - 113 -0.629906 7 O d 0 22 0.335369 1 Zn d 0 - 90 -0.325150 6 O s 104 -0.325162 7 O s - 96 0.281032 6 O pz 110 -0.281038 7 O pz - 45 -0.211762 2 O d 2 59 -0.211763 3 O d 2 + 34 2.780589 1 Zn d 0 67 -2.013285 4 O s + 81 -2.013285 5 O s 39 1.992818 2 O s + 53 1.992818 3 O s 36 -1.572896 1 Zn d 2 + 66 0.554547 4 O s 80 0.554547 5 O s + 38 -0.549109 2 O s 52 -0.549109 3 O s - Vector 103 Occ=0.000000D+00 E= 2.683130D+00 - MO Center= -2.7D-06, -8.2D-06, -6.3D-08, r^2= 4.3D+00 + Vector 103 Occ=0.000000D+00 E=-1.460049D+00 + MO Center= -4.3D-12, -3.1D-10, -1.9D-10, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.495731 2 O d -2 55 0.495732 3 O d -2 - 69 0.495702 4 O d -2 83 0.495706 5 O d -2 - 20 0.258156 1 Zn d -2 15 -0.127858 1 Zn d -2 + 33 1.534385 1 Zn d -1 101 -0.944029 6 O pz + 115 0.944029 7 O pz 72 0.929460 4 O py + 86 -0.929460 5 O py 98 0.274495 6 O pz + 112 -0.274495 7 O pz 69 -0.254073 4 O py + 83 0.254073 5 O py 47 -0.181517 2 O d -1 - Vector 104 Occ=0.000000D+00 E= 2.743345D+00 - MO Center= -2.5D-06, -7.5D-06, 2.4D-05, r^2= 4.3D+00 + Vector 104 Occ=0.000000D+00 E=-1.459511D+00 + MO Center= -2.4D-11, -3.0D-10, -3.1D-11, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.789341 1 Zn pz 90 -0.479461 6 O s - 104 0.479456 7 O s 44 -0.440164 2 O d 1 - 58 0.440166 3 O d 1 70 0.440152 4 O d -1 - 84 -0.440157 5 O d -1 99 -0.361206 6 O d 0 - 113 0.361189 7 O d 0 96 0.340798 6 O pz + 32 1.534503 1 Zn d -2 99 -0.943189 6 O px + 113 0.943189 7 O px 44 -0.930718 2 O py + 58 0.930718 3 O py 96 0.274205 6 O px + 110 -0.274205 7 O px 41 0.254480 2 O py + 55 -0.254480 3 O py 27 -0.180381 1 Zn d -2 - Vector 105 Occ=0.000000D+00 E= 2.825045D+00 - MO Center= -1.5D-06, 1.0D-05, -8.3D-07, r^2= 4.2D+00 + Vector 105 Occ=0.000000D+00 E=-1.451760D+00 + MO Center= -2.2D-11, -5.1D-11, -1.8D-10, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.984823 1 Zn py 62 -0.653035 4 O s - 76 0.653032 5 O s 73 0.511439 4 O d 2 - 87 -0.511435 5 O d 2 67 0.437817 4 O py - 81 0.437814 5 O py 41 0.406932 2 O d -2 - 55 -0.406933 3 O d -2 61 0.309506 4 O s + 35 1.663327 1 Zn d 1 45 0.972190 2 O pz + 59 -0.972190 3 O pz 71 -0.970235 4 O px + 85 0.970235 5 O px 42 -0.262495 2 O pz + 56 0.262495 3 O pz 68 0.261826 4 O px + 82 -0.261826 5 O px 105 -0.206573 6 O d 1 - Vector 106 Occ=0.000000D+00 E= 2.825046D+00 - MO Center= 3.3D-06, -4.6D-06, -8.2D-07, r^2= 4.2D+00 + Vector 106 Occ=0.000000D+00 E=-1.220174D+00 + MO Center= 3.1D-11, 1.3D-10, 1.3D-10, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.984824 1 Zn px 34 -0.653035 2 O s - 48 0.653034 3 O s 45 -0.511444 2 O d 2 - 59 0.511443 3 O d 2 38 0.437817 2 O px - 52 0.437816 3 O px 69 0.406922 4 O d -2 - 83 -0.406925 5 O d -2 33 0.309506 2 O s + 5 3.581513 1 Zn s 39 -1.355289 2 O s + 53 -1.355289 3 O s 67 -1.350454 4 O s + 81 -1.350454 5 O s 4 -0.964239 1 Zn s + 95 -0.686852 6 O s 109 -0.686852 7 O s + 38 0.535386 2 O s 52 0.535386 3 O s - Vector 107 Occ=0.000000D+00 E= 2.905282D+00 - MO Center= -2.9D-06, -8.8D-06, 4.6D-06, r^2= 3.9D+00 + Vector 107 Occ=0.000000D+00 E=-4.806170D-01 + MO Center= -4.6D-12, -1.5D-10, -4.1D-11, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.715576 1 Zn s 22 -0.602736 1 Zn d 0 - 45 -0.419236 2 O d 2 59 -0.419237 3 O d 2 - 73 0.419246 4 O d 2 87 0.419251 5 O d 2 - 34 -0.327737 2 O s 48 -0.327739 3 O s - 62 -0.327744 4 O s 76 -0.327749 5 O s + 20 1.886540 1 Zn py 95 -1.100776 6 O s + 109 1.100776 7 O s 94 0.424864 6 O s + 108 -0.424864 7 O s 44 -0.415536 2 O py + 58 -0.415536 3 O py 72 -0.415408 4 O py + 86 -0.415408 5 O py 41 0.118854 2 O py - Vector 108 Occ=0.000000D+00 E= 3.021269D+00 - MO Center= -1.4D-06, -4.1D-06, -6.5D-08, r^2= 3.7D+00 + Vector 108 Occ=0.000000D+00 E=-4.066647D-01 + MO Center= -3.4D-12, -3.9D-11, -1.2D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.753107 1 Zn d 2 45 -0.424924 2 O d 2 - 59 -0.424925 3 O d 2 73 -0.424911 4 O d 2 - 87 -0.424913 5 O d 2 19 -0.300553 1 Zn d 2 - 34 -0.269862 2 O s 48 -0.269863 3 O s - 62 0.269852 4 O s 76 0.269854 5 O s + 21 1.872814 1 Zn pz 67 1.098542 4 O s + 81 -1.098542 5 O s 66 -0.421334 4 O s + 80 0.421334 5 O s 101 -0.407638 6 O pz + 115 -0.407638 7 O pz 45 -0.399258 2 O pz + 59 -0.399258 3 O pz 98 0.120799 6 O pz - Vector 109 Occ=0.000000D+00 E= 6.466334D+00 - MO Center= -4.9D-10, -2.0D-09, 3.1D-08, r^2= 2.4D-01 + Vector 109 Occ=0.000000D+00 E=-4.063358D-01 + MO Center= -2.3D-11, -4.0D-11, -3.9D-11, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.882735 1 Zn f -1 25 -0.469986 1 Zn f -3 - 13 -0.031493 1 Zn py + 19 1.872906 1 Zn px 39 -1.098733 2 O s + 53 1.098733 3 O s 38 0.421522 2 O s + 52 -0.421522 3 O s 99 -0.407564 6 O px + 113 -0.407564 7 O px 71 -0.399070 4 O px + 85 -0.399070 5 O px 96 0.120768 6 O px - Vector 110 Occ=0.000000D+00 E= 6.466334D+00 - MO Center= -6.6D-10, -1.5D-09, 3.1D-08, r^2= 2.4D-01 + Vector 110 Occ=0.000000D+00 E=-2.126967D-01 + MO Center= 1.7D-12, 8.0D-09, 5.1D-11, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.882734 1 Zn f 1 31 0.469989 1 Zn f 3 - 12 0.031492 1 Zn px + 100 0.759904 6 O py 114 -0.759904 7 O py + 95 0.439054 6 O s 109 0.439054 7 O s + 94 -0.410601 6 O s 108 -0.410601 7 O s + 4 0.324948 1 Zn s 97 -0.287335 6 O py + 111 0.287335 7 O py 3 -0.177105 1 Zn s - Vector 111 Occ=0.000000D+00 E= 6.468158D+00 - MO Center= -5.9D-10, -1.8D-09, 1.0D-08, r^2= 2.4D-01 + Vector 111 Occ=0.000000D+00 E=-1.666748D-01 + MO Center= -1.1D-12, -7.9D-09, -5.8D-12, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.000000 1 Zn f -2 + 100 0.861216 6 O py 114 0.861216 7 O py + 17 0.700052 1 Zn py 95 0.552549 6 O s + 109 -0.552549 7 O s 94 -0.456065 6 O s + 108 0.456065 7 O s 20 -0.350940 1 Zn py + 97 -0.304410 6 O py 111 -0.304410 7 O py - Vector 112 Occ=0.000000D+00 E= 6.473821D+00 - MO Center= -6.5D-10, -2.0D-09, 9.1D-09, r^2= 2.4D-01 + Vector 112 Occ=0.000000D+00 E=-8.255061D-02 + MO Center= 3.0D-10, -3.9D-12, 2.5D-09, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.000053 1 Zn f 2 + 73 0.571045 4 O pz 87 -0.571045 5 O pz + 43 0.563656 2 O px 57 -0.563656 3 O px + 67 -0.284229 4 O s 81 -0.284229 5 O s + 39 0.281149 2 O s 53 0.281149 3 O s + 66 0.274216 4 O s 80 0.274216 5 O s - Vector 113 Occ=0.000000D+00 E= 6.474204D+00 - MO Center= -3.6D-10, -1.1D-09, 4.8D-08, r^2= 2.5D-01 + Vector 113 Occ=0.000000D+00 E=-2.423162D-02 + MO Center= -1.0D-12, -4.9D-12, 5.4D-09, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.000377 1 Zn f 0 14 0.093425 1 Zn pz - 90 -0.075597 6 O s 104 0.075597 7 O s - 96 0.061454 6 O pz 110 0.061454 7 O pz - 89 0.042748 6 O s 103 -0.042748 7 O s + 73 0.934411 4 O pz 87 0.934411 5 O pz + 18 0.835288 1 Zn pz 67 -0.424906 4 O s + 81 0.424906 5 O s 66 0.406565 4 O s + 80 -0.406565 5 O s 21 -0.339550 1 Zn pz + 70 -0.313250 4 O pz 84 -0.313250 5 O pz - Vector 114 Occ=0.000000D+00 E= 6.496013D+00 - MO Center= -5.2D-10, -5.4D-09, 9.3D-09, r^2= 2.6D-01 + Vector 114 Occ=0.000000D+00 E=-2.296112D-02 + MO Center= 1.1D-09, -5.1D-12, -5.4D-12, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.883090 1 Zn f -3 27 0.470354 1 Zn f -1 - 13 -0.151910 1 Zn py 62 0.118677 4 O s - 76 -0.118677 5 O s 67 -0.088049 4 O py - 81 -0.088049 5 O py 61 -0.060270 4 O s - 75 0.060270 5 O s 64 0.025095 4 O py + 43 0.934504 2 O px 57 0.934504 3 O px + 16 0.835426 1 Zn px 39 0.424556 2 O s + 53 -0.424556 3 O s 38 -0.406415 2 O s + 52 0.406415 3 O s 19 -0.339259 1 Zn px + 40 -0.313293 2 O px 54 -0.313293 3 O px - Vector 115 Occ=0.000000D+00 E= 6.496013D+00 - MO Center= -1.8D-09, -1.6D-09, 9.4D-09, r^2= 2.6D-01 + Vector 115 Occ=0.000000D+00 E= 6.045565D-03 + MO Center= -1.4D-09, -1.4D-10, -8.0D-09, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.883089 1 Zn f 3 29 -0.470357 1 Zn f 1 - 12 -0.151911 1 Zn px 34 0.118677 2 O s - 48 -0.118677 3 O s 38 -0.088049 2 O px - 52 -0.088049 3 O px 33 -0.060270 2 O s - 47 0.060270 3 O s 35 0.025095 2 O px + 4 1.125811 1 Zn s 43 0.634463 2 O px + 57 -0.634463 3 O px 73 -0.627515 4 O pz + 87 0.627515 5 O pz 3 -0.535359 1 Zn s + 2 0.298324 1 Zn s 38 -0.266744 2 O s + 39 0.267119 2 O s 52 -0.266744 3 O s + + Vector 116 Occ=0.000000D+00 E= 9.258339D-01 + MO Center= -6.9D-13, -1.0D-11, -1.1D-11, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.419285 1 Zn s 5 1.407940 1 Zn s + 4 -0.469978 1 Zn s 39 -0.123812 2 O s + 53 -0.123812 3 O s 67 -0.123744 4 O s + 81 -0.123744 5 O s 95 -0.088446 6 O s + 109 -0.088446 7 O s 3 0.068368 1 Zn s + + Vector 117 Occ=0.000000D+00 E= 5.036935D+01 + MO Center= -5.4D-14, -5.7D-14, 1.1D-11, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.158200 1 Zn pz 12 0.674096 1 Zn pz + 15 -0.414076 1 Zn pz 18 0.255269 1 Zn pz + 67 0.093011 4 O s 81 -0.093011 5 O s + 73 0.059309 4 O pz 87 0.059309 5 O pz + 45 -0.026328 2 O pz 59 -0.026328 3 O pz + + Vector 118 Occ=0.000000D+00 E= 5.038514D+01 + MO Center= -5.8D-14, 1.1D-11, -5.4D-14, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.158402 1 Zn py 11 0.675410 1 Zn py + 14 -0.416275 1 Zn py 17 0.244431 1 Zn py + 95 -0.087112 6 O s 109 0.087112 7 O s + 100 0.060671 6 O py 114 0.060671 7 O py + 94 0.028919 6 O s 108 -0.028919 7 O s + + Vector 119 Occ=0.000000D+00 E= 5.047945D+01 + MO Center= 1.6D-12, -5.8D-14, -5.1D-14, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.158211 1 Zn px 10 0.674149 1 Zn px + 13 -0.413765 1 Zn px 16 0.254937 1 Zn px + 39 -0.092885 2 O s 53 0.092885 3 O s + 43 0.059227 2 O px 57 0.059227 3 O px + 71 -0.026291 4 O px 85 -0.026291 5 O px + + Vector 120 Occ=0.000000D+00 E= 7.008430D+01 + MO Center= -2.2D-12, -1.1D-11, -1.1D-11, r^2= 5.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.507904 1 Zn s 2 1.415754 1 Zn s + 3 -0.929897 1 Zn s 4 0.422190 1 Zn s + 39 -0.096649 2 O s 53 -0.096649 3 O s + 67 -0.096609 4 O s 81 -0.096609 5 O s + 43 0.066237 2 O px 57 -0.066237 3 O px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-3.523267D+02 - MO Center= 8.8D-14, 2.7D-13, -1.4D-11, r^2= 9.6D-04 + Vector 1 Occ=1.000000D+00 E=-2.664848D+01 + MO Center= 4.2D-13, 1.4D-14, 1.5D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.999237 1 Zn s + 65 0.702343 4 O s 79 0.702348 5 O s - Vector 2 Occ=1.000000D+00 E=-4.350682D+01 - MO Center= 1.5D-10, 4.4D-10, -2.3D-08, r^2= 1.7D-02 + Vector 2 Occ=1.000000D+00 E=-2.664843D+01 + MO Center= 2.1D-15, 1.4D-14, -1.5D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.052384 1 Zn s 1 -0.332668 1 Zn s + 65 0.702452 4 O s 79 -0.702447 5 O s - Vector 3 Occ=1.000000D+00 E=-3.781820D+01 - MO Center= 5.5D-12, -4.0D-10, -7.5D-10, r^2= 1.4D-02 + Vector 3 Occ=1.000000D+00 E=-2.664392D+01 + MO Center= 2.1D-06, 1.4D-14, -2.4D-12, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.995719 1 Zn py + 37 0.702347 2 O s 51 0.702346 3 O s - Vector 4 Occ=1.000000D+00 E=-3.781820D+01 - MO Center= -1.3D-10, 1.7D-11, -7.5D-10, r^2= 1.4D-02 + Vector 4 Occ=1.000000D+00 E=-2.664387D+01 + MO Center= -2.1D-06, 1.4D-14, 1.4D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.995719 1 Zn px + 37 0.702450 2 O s 51 -0.702451 3 O s - Vector 5 Occ=1.000000D+00 E=-3.781699D+01 - MO Center= 5.7D-12, 1.7D-11, 2.2D-08, r^2= 1.4D-02 + Vector 5 Occ=1.000000D+00 E=-2.650273D+01 + MO Center= 2.0D-15, 1.1D-05, 1.2D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.995745 1 Zn pz + 93 0.702391 6 O s 107 0.702388 7 O s - Vector 6 Occ=1.000000D+00 E=-1.940431D+01 - MO Center= 2.0D-11, 6.2D-11, 1.1D+00, r^2= 3.3D+00 + Vector 6 Occ=1.000000D+00 E=-2.650268D+01 + MO Center= 1.5D-15, -1.1D-05, 1.2D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 0.861437 6 O s 102 0.488505 7 O s - 89 -0.029409 6 O s + 93 0.702493 6 O s 107 -0.702496 7 O s - Vector 7 Occ=1.000000D+00 E=-1.940429D+01 - MO Center= 8.6D-12, 2.6D-11, -1.1D+00, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-2.092649D+01 + MO Center= 4.1D-11, 1.8D-10, 1.8D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.861452 7 O s 88 -0.488530 6 O s - 103 -0.029331 7 O s + 2 1.217977 1 Zn s 1 0.477246 1 Zn s + 3 0.049314 1 Zn s - Vector 8 Occ=1.000000D+00 E=-1.933352D+01 - MO Center= 1.4D-02, 5.9D-02, -4.8D-10, r^2= 4.0D+00 + Vector 8 Occ=1.000000D+00 E=-1.908615D+01 + MO Center= -3.4D-11, 7.4D-11, 7.4D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.529441 4 O s 74 0.501547 5 O s - 32 0.476550 2 O s 46 0.469333 3 O s + 10 1.049390 1 Zn px 7 0.099366 1 Zn px + 16 0.026580 1 Zn px - Vector 9 Occ=1.000000D+00 E=-1.933347D+01 - MO Center= 1.4D-04, -1.2D-02, -8.4D-12, r^2= 4.0D+00 + Vector 9 Occ=0.000000D+00 E=-1.871846D+01 + MO Center= 1.4D-11, 9.6D-11, -5.0D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 -0.701725 5 O s 60 0.697388 4 O s - 75 0.025797 5 O s 61 -0.025598 4 O s + 12 1.043281 1 Zn pz 9 0.099739 1 Zn pz - Vector 10 Occ=1.000000D+00 E=-1.933346D+01 - MO Center= 7.8D-03, -4.8D-05, -1.3D-11, r^2= 4.0D+00 + Vector 10 Occ=0.000000D+00 E=-1.871243D+01 + MO Center= 1.4D-11, -5.0D-11, 9.6D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.701129 2 O s 46 -0.698410 3 O s - 33 -0.025749 2 O s 47 0.025663 3 O s + 11 1.043748 1 Zn py 8 0.099760 1 Zn py - Vector 11 Occ=1.000000D+00 E=-1.933342D+01 - MO Center= -2.2D-02, -4.6D-02, -1.9D-11, r^2= 4.0D+00 + Vector 11 Occ=0.000000D+00 E=-1.573821D+01 + MO Center= -1.1D-11, -2.6D-11, -4.7D-11, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.520657 3 O s 32 0.510278 2 O s - 74 -0.485195 5 O s 60 -0.461246 4 O s + 26 0.855262 1 Zn d 2 24 -0.602919 1 Zn d 0 + 31 -0.131372 1 Zn d 2 29 0.095957 1 Zn d 0 + 39 0.049200 2 O s 53 0.049200 3 O s + 43 -0.035466 2 O px 57 0.035466 3 O px + 67 -0.028841 4 O s 81 -0.028841 5 O s - Vector 12 Occ=1.000000D+00 E=-5.126227D+00 - MO Center= 5.2D-09, 1.6D-08, -1.9D-07, r^2= 1.5D-01 + Vector 12 Occ=0.000000D+00 E=-1.573492D+01 + MO Center= -1.5D-11, -7.0D-16, -7.6D-11, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.099937 1 Zn s 2 -0.467283 1 Zn s - 1 0.122685 1 Zn s 4 -0.028013 1 Zn s + 25 1.038924 1 Zn d 1 30 -0.129504 1 Zn d 1 + 35 0.037910 1 Zn d 1 - Vector 13 Occ=1.000000D+00 E=-3.406972D+00 - MO Center= 2.0D-09, -5.7D-09, -7.0D-08, r^2= 1.7D-01 + Vector 13 Occ=0.000000D+00 E=-1.573022D+01 + MO Center= -1.5D-11, -7.7D-11, -7.9D-16, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.076957 1 Zn py 7 -0.404844 1 Zn py + 22 1.039026 1 Zn d -2 27 -0.130116 1 Zn d -2 + 32 0.040326 1 Zn d -2 - Vector 14 Occ=1.000000D+00 E=-3.406972D+00 - MO Center= -1.9D-09, 6.0D-09, -7.0D-08, r^2= 1.7D-01 + Vector 14 Occ=0.000000D+00 E=-1.568031D+01 + MO Center= -8.0D-14, -1.1D-10, -8.8D-11, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.076957 1 Zn px 6 -0.404844 1 Zn px + 24 0.854851 1 Zn d 0 26 0.601170 1 Zn d 2 + 29 -0.129095 1 Zn d 0 31 -0.087511 1 Zn d 2 + 67 0.040171 4 O s 81 0.040171 5 O s + 73 0.029584 4 O pz 87 -0.029584 5 O pz + 95 -0.028631 6 O s 109 -0.028631 7 O s - Vector 15 Occ=1.000000D+00 E=-3.403357D+00 - MO Center= 2.0D-09, 6.0D-09, 1.5D-07, r^2= 1.7D-01 + Vector 15 Occ=0.000000D+00 E=-1.565856D+01 + MO Center= 5.2D-15, -9.8D-11, -9.7D-11, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.076666 1 Zn pz 8 -0.404693 1 Zn pz + 23 1.038569 1 Zn d -1 28 -0.128307 1 Zn d -1 + 33 0.039734 1 Zn d -1 - Vector 16 Occ=1.000000D+00 E=-9.902621D-01 - MO Center= 2.0D-05, 6.1D-05, 3.2D-05, r^2= 4.1D+00 + Vector 16 Occ=0.000000D+00 E=-1.049544D+01 + MO Center= 2.5D-11, 7.4D-10, 7.7D-10, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.296332 2 O s 47 0.296324 3 O s - 61 0.296390 4 O s 75 0.296368 5 O s - 34 0.184673 2 O s 48 0.184669 3 O s - 62 0.184713 4 O s 76 0.184699 5 O s - 32 0.142535 2 O s 46 0.142532 3 O s + 2 2.119308 1 Zn s 3 -1.859197 1 Zn s + 1 0.422195 1 Zn s 4 -0.396871 1 Zn s + 67 0.060899 4 O s 81 0.060899 5 O s + 39 0.060508 2 O s 53 0.060508 3 O s + 95 0.043992 6 O s 109 0.043992 7 O s - Vector 17 Occ=1.000000D+00 E=-9.705900D-01 - MO Center= 2.1D-08, 2.4D-04, 8.5D-07, r^2= 4.2D+00 + Vector 17 Occ=0.000000D+00 E=-9.818858D+00 + MO Center= -1.6D-11, 7.7D-11, 7.8D-11, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.454834 4 O s 75 -0.454777 5 O s - 62 0.297873 4 O s 76 -0.297833 5 O s - 60 0.219549 4 O s 74 -0.219522 5 O s - 13 0.060126 1 Zn py 10 -0.047046 1 Zn py - 64 -0.030806 4 O py 78 -0.030803 5 O py + 13 1.330510 1 Zn px 10 -0.946662 1 Zn px + 16 0.067151 1 Zn px 7 -0.062708 1 Zn px - Vector 18 Occ=1.000000D+00 E=-9.705859D-01 - MO Center= 7.9D-05, 6.1D-08, 8.5D-07, r^2= 4.2D+00 + Vector 18 Occ=0.000000D+00 E=-9.815058D+00 + MO Center= 7.9D-12, 8.3D-11, -6.5D-10, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.454814 2 O s 47 -0.454795 3 O s - 34 0.297860 2 O s 48 -0.297847 3 O s - 32 0.219540 2 O s 46 -0.219531 3 O s - 12 0.060127 1 Zn px 9 -0.047046 1 Zn px - 35 -0.030805 2 O px 49 -0.030804 3 O px + 15 1.329445 1 Zn pz 12 -0.952732 1 Zn pz + 18 0.069109 1 Zn pz 9 -0.063780 1 Zn pz - Vector 19 Occ=1.000000D+00 E=-9.660148D-01 - MO Center= -9.7D-05, -2.9D-04, 9.3D-07, r^2= 4.2D+00 + Vector 19 Occ=0.000000D+00 E=-9.789519D+00 + MO Center= 7.9D-12, -6.1D-10, 8.3D-11, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.321272 2 O s 47 0.321305 3 O s - 61 -0.321200 4 O s 75 -0.321299 5 O s - 34 0.221957 2 O s 48 0.221979 3 O s - 62 -0.221911 4 O s 76 -0.221976 5 O s - 32 0.155524 2 O s 46 0.155540 3 O s + 14 1.329538 1 Zn py 11 -0.952625 1 Zn py + 17 0.072051 1 Zn py 8 -0.063689 1 Zn py - Vector 20 Occ=1.000000D+00 E=-9.466273D-01 - MO Center= 1.6D-08, 4.9D-08, 8.7D-03, r^2= 4.7D+00 + Vector 20 Occ=0.000000D+00 E=-7.932308D+00 + MO Center= 7.2D-12, 1.4D-12, -4.4D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.446918 6 O s 103 -0.445014 7 O s - 90 0.310841 6 O s 104 -0.309472 7 O s - 88 0.217643 6 O s 102 -0.216713 7 O s - 14 0.059258 1 Zn pz 11 -0.039155 1 Zn pz + 29 0.995262 1 Zn d 0 31 -0.490313 1 Zn d 2 + 24 -0.251526 1 Zn d 0 26 0.123182 1 Zn d 2 + 66 0.110262 4 O s 80 0.110262 5 O s + 38 -0.099636 2 O s 52 -0.099636 3 O s + 67 -0.096369 4 O s 81 -0.096369 5 O s - Vector 21 Occ=1.000000D+00 E=-9.451344D-01 - MO Center= -1.8D-06, -5.4D-06, -8.8D-03, r^2= 4.6D+00 + Vector 21 Occ=0.000000D+00 E=-7.862866D+00 + MO Center= 4.7D-12, -8.6D-11, 3.0D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.419165 6 O s 103 0.421192 7 O s - 90 0.301522 6 O s 104 0.302933 7 O s - 88 0.204696 6 O s 102 0.205684 7 O s - 33 -0.105449 2 O s 47 -0.105451 3 O s - 61 -0.105427 4 O s 75 -0.105432 5 O s + 31 0.995424 1 Zn d 2 29 0.490465 1 Zn d 0 + 26 -0.252655 1 Zn d 2 24 -0.125148 1 Zn d 0 + 3 -0.121744 1 Zn s 4 0.107890 1 Zn s + 2 0.093335 1 Zn s 94 -0.081539 6 O s + 108 -0.081539 7 O s 38 0.077411 2 O s - Vector 22 Occ=1.000000D+00 E=-6.081585D-01 - MO Center= 2.4D-07, 7.2D-07, 4.0D-08, r^2= 8.7D-01 + Vector 22 Occ=0.000000D+00 E=-7.670224D+00 + MO Center= 9.7D-13, 1.6D-14, -2.7D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.792697 1 Zn d 2 24 0.279656 1 Zn d 2 - 35 -0.088457 2 O px 49 0.088456 3 O px - 64 0.088460 4 O py 78 -0.088460 5 O py - 33 -0.066113 2 O s 47 -0.066113 3 O s - 61 0.066114 4 O s 75 0.066114 5 O s + 30 1.097911 1 Zn d 1 25 -0.282991 1 Zn d 1 + 35 -0.099511 1 Zn d 1 - Vector 23 Occ=1.000000D+00 E=-5.981243D-01 - MO Center= 6.0D-10, 9.8D-08, -2.3D-07, r^2= 3.4D-01 + Vector 23 Occ=0.000000D+00 E=-7.649759D+00 + MO Center= 3.2D-15, -4.2D-11, -4.4D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.835073 1 Zn d -1 21 0.302676 1 Zn d -1 - 68 0.037720 4 O pz 82 -0.037720 5 O pz - 95 0.032207 6 O py 109 -0.032207 7 O py - 65 0.031859 4 O pz 79 -0.031859 5 O pz + 28 1.099862 1 Zn d -1 23 -0.284751 1 Zn d -1 + 33 -0.104551 1 Zn d -1 - Vector 24 Occ=1.000000D+00 E=-5.981241D-01 - MO Center= 3.2D-08, 1.8D-09, -2.3D-07, r^2= 3.4D-01 + Vector 24 Occ=0.000000D+00 E=-7.645531D+00 + MO Center= 9.2D-13, -2.5D-11, 1.4D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.835073 1 Zn d 1 23 0.302676 1 Zn d 1 - 40 -0.037720 2 O pz 54 0.037720 3 O pz - 94 -0.032206 6 O px 108 0.032207 7 O px - 37 -0.031858 2 O pz 51 0.031858 3 O pz + 27 1.099676 1 Zn d -2 22 -0.283181 1 Zn d -2 + 32 -0.104424 1 Zn d -2 - Vector 25 Occ=1.000000D+00 E=-5.954809D-01 - MO Center= 1.6D-07, 4.7D-07, -8.9D-09, r^2= 5.0D-01 + Vector 25 Occ=0.000000D+00 E=-7.063572D+00 + MO Center= 5.8D-10, 4.4D-10, 5.2D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.815101 1 Zn d -2 20 0.296454 1 Zn d -2 - 36 0.064725 2 O py 50 -0.064725 3 O py - 63 0.064727 4 O px 77 -0.064726 5 O px - 39 0.056551 2 O py 53 -0.056551 3 O py - 66 0.056552 4 O px 80 -0.056551 5 O px + 3 1.159643 1 Zn s 4 -0.935986 1 Zn s + 2 -0.872593 1 Zn s 66 -0.307707 4 O s + 80 -0.307707 5 O s 38 -0.302644 2 O s + 52 -0.302644 3 O s 70 -0.251899 4 O pz + 84 0.251899 5 O pz 40 0.246930 2 O px - Vector 26 Occ=1.000000D+00 E=-5.820099D-01 - MO Center= 1.3D-07, 4.1D-07, 2.8D-05, r^2= 9.3D-01 + Vector 26 Occ=0.000000D+00 E=-7.005795D+00 + MO Center= 4.2D-13, 7.2D-12, -3.6D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.779189 1 Zn d 0 22 0.288681 1 Zn d 0 - 93 -0.098277 6 O pz 107 0.098251 7 O pz - 96 -0.074755 6 O pz 110 0.074738 7 O pz - 89 -0.067532 6 O s 103 -0.067531 7 O s - 35 0.063403 2 O px 49 -0.063403 3 O px + 66 0.500317 4 O s 80 -0.500317 5 O s + 70 0.429082 4 O pz 84 0.429082 5 O pz + 18 -0.290988 1 Zn pz 15 0.251863 1 Zn pz + 65 0.184451 4 O s 79 -0.184451 5 O s + 12 -0.133216 1 Zn pz 76 0.108011 4 O d 0 - Vector 27 Occ=1.000000D+00 E=-4.779322D-01 - MO Center= 4.8D-06, 1.5D-05, 2.5D-04, r^2= 4.3D+00 + Vector 27 Occ=0.000000D+00 E=-6.998468D+00 + MO Center= -3.5D-10, 5.8D-12, 5.9D-12, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.553397 1 Zn s 3 -0.248791 1 Zn s - 35 -0.235033 2 O px 49 0.235031 3 O px - 64 -0.235042 4 O py 78 0.235036 5 O py - 93 -0.184191 6 O pz 107 0.184078 7 O pz - 38 -0.131519 2 O px 52 0.131518 3 O px + 38 0.500816 2 O s 52 -0.500816 3 O s + 40 -0.428971 2 O px 54 -0.428971 3 O px + 16 0.292438 1 Zn px 13 -0.251458 1 Zn px + 37 0.184542 2 O s 51 -0.184542 3 O s + 10 0.132225 1 Zn px 50 0.093204 2 O d 2 - Vector 28 Occ=1.000000D+00 E=-4.394036D-01 - MO Center= -1.1D-06, 2.1D-04, -3.2D-06, r^2= 4.4D+00 + Vector 28 Occ=0.000000D+00 E=-6.820862D+00 + MO Center= -2.2D-10, 8.9D-12, -1.5D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.379570 4 O px 77 0.379506 5 O px - 35 -0.248101 2 O px 49 -0.248101 3 O px - 66 0.243674 4 O px 80 0.243630 5 O px - 12 0.179067 1 Zn px 38 -0.147526 2 O px - 52 -0.147526 3 O px 9 -0.080808 1 Zn px + 29 0.387074 1 Zn d 0 38 0.365861 2 O s + 52 0.365861 3 O s 66 -0.366343 4 O s + 80 -0.366343 5 O s 40 -0.322533 2 O px + 54 0.322533 3 O px 70 -0.323938 4 O pz + 84 0.323938 5 O pz 31 -0.220329 1 Zn d 2 - Vector 29 Occ=1.000000D+00 E=-4.394022D-01 - MO Center= 7.0D-05, -3.3D-06, -3.2D-06, r^2= 4.4D+00 + Vector 29 Occ=0.000000D+00 E=-6.766584D+00 + MO Center= 3.4D-13, 5.2D-09, 5.7D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.379520 2 O py 50 0.379499 3 O py - 64 -0.248135 4 O py 78 -0.248136 5 O py - 39 0.243641 2 O py 53 0.243627 3 O py - 13 0.179078 1 Zn py 67 -0.147548 4 O py - 81 -0.147548 5 O py 10 -0.080815 1 Zn py + 94 0.504888 6 O s 108 -0.504888 7 O s + 97 -0.420884 6 O py 111 -0.420884 7 O py + 17 0.354972 1 Zn py 14 -0.262018 1 Zn py + 93 0.184207 6 O s 107 -0.184207 7 O s + 11 0.131919 1 Zn py 106 -0.085158 6 O d 2 - Vector 30 Occ=1.000000D+00 E=-4.348979D-01 - MO Center= -5.7D-05, -1.7D-04, 6.9D-08, r^2= 4.3D+00 + Vector 30 Occ=0.000000D+00 E=-6.681175D+00 + MO Center= -8.5D-12, -5.6D-09, -4.1D-11, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.324147 2 O py 50 -0.324167 3 O py - 63 0.324173 4 O px 77 -0.324234 5 O px - 15 -0.237452 1 Zn d -2 39 0.224159 2 O py - 53 -0.224172 3 O py 66 0.224175 4 O px - 80 -0.224213 5 O px 20 -0.061422 1 Zn d -2 + 3 0.490561 1 Zn s 94 -0.461546 6 O s + 108 -0.461546 7 O s 4 -0.435112 1 Zn s + 97 0.391244 6 O py 111 -0.391244 7 O py + 2 -0.358541 1 Zn s 31 -0.294993 1 Zn d 2 + 93 -0.171211 6 O s 107 -0.171211 7 O s - Vector 31 Occ=1.000000D+00 E=-4.026416D-01 - MO Center= 2.7D-05, 8.1D-05, 7.7D-08, r^2= 4.5D+00 + Vector 31 Occ=0.000000D+00 E=-6.322695D+00 + MO Center= 5.9D-11, 7.1D-10, 5.8D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.356223 2 O py 50 -0.356213 3 O py - 63 -0.356192 4 O px 77 0.356162 5 O px - 39 0.227135 2 O py 53 -0.227128 3 O py - 66 -0.227112 4 O px 80 0.227091 5 O px + 3 2.062144 1 Zn s 4 -1.855690 1 Zn s + 2 -1.492755 1 Zn s 5 0.242672 1 Zn s + 1 -0.233773 1 Zn s 94 0.221215 6 O s + 108 0.221215 7 O s 97 -0.198730 6 O py + 111 0.198730 7 O py 38 0.174483 2 O s - Vector 32 Occ=1.000000D+00 E=-3.977648D-01 - MO Center= -4.0D-05, 1.0D-05, -5.6D-06, r^2= 4.6D+00 + Vector 32 Occ=0.000000D+00 E=-5.882139D+00 + MO Center= 1.3D-10, -4.2D-10, 1.1D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.368836 4 O py 78 0.368832 5 O py - 36 0.300074 2 O py 50 0.300091 3 O py - 67 0.241100 4 O py 81 0.241097 5 O py - 39 0.205107 2 O py 53 0.205118 3 O py - 13 -0.124144 1 Zn py 10 0.070421 1 Zn py + 17 1.244513 1 Zn py 14 -0.696305 1 Zn py + 69 0.329880 4 O py 83 0.329880 5 O py + 11 0.321120 1 Zn py 41 0.316653 2 O py + 55 0.316653 3 O py 95 -0.284652 6 O s + 109 0.284652 7 O s 100 0.175945 6 O py - Vector 33 Occ=1.000000D+00 E=-3.977639D-01 - MO Center= 3.4D-06, -1.2D-04, -5.6D-06, r^2= 4.6D+00 + Vector 33 Occ=0.000000D+00 E=-5.850340D+00 + MO Center= -4.3D-11, 8.4D-11, 2.7D-09, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.368856 2 O px 49 0.368855 3 O px - 63 0.300023 4 O px 77 0.300074 5 O px - 38 0.241112 2 O px 52 0.241111 3 O px - 66 0.205074 4 O px 80 0.205107 5 O px - 12 -0.124163 1 Zn px 9 0.070429 1 Zn px + 16 1.317817 1 Zn px 13 -0.692830 1 Zn px + 68 0.452458 4 O px 82 0.452458 5 O px + 39 -0.336278 2 O s 53 0.336278 3 O s + 10 0.315198 1 Zn px 43 0.190630 2 O px + 57 0.190630 3 O px 40 0.130639 2 O px - Vector 34 Occ=1.000000D+00 E=-3.948119D-01 - MO Center= 5.9D-07, 1.8D-06, 5.6D-04, r^2= 4.7D+00 + Vector 34 Occ=0.000000D+00 E=-5.848880D+00 + MO Center= 3.3D-10, 9.3D-11, -3.5D-10, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.386532 6 O pz 107 0.386361 7 O pz - 96 0.259309 6 O pz 110 0.259187 7 O pz - 14 -0.256528 1 Zn pz 11 0.110075 1 Zn pz - 37 -0.110512 2 O pz 51 -0.110512 3 O pz - 65 -0.110517 4 O pz 79 -0.110516 5 O pz + 18 1.337429 1 Zn pz 15 -0.705250 1 Zn pz + 42 0.443083 2 O pz 56 0.443083 3 O pz + 67 0.339067 4 O s 81 -0.339067 5 O s + 12 0.322273 1 Zn pz 73 0.192121 4 O pz + 87 0.192121 5 O pz 70 0.132988 4 O pz - Vector 35 Occ=1.000000D+00 E=-3.498576D-01 - MO Center= -6.5D-06, -2.0D-05, 5.9D-08, r^2= 4.2D+00 + Vector 35 Occ=0.000000D+00 E=-5.751425D+00 + MO Center= 4.4D-12, 1.8D-12, 8.3D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.332742 2 O px 49 -0.332744 3 O px - 64 -0.332741 4 O py 78 0.332747 5 O py - 19 0.329507 1 Zn d 2 38 0.230980 2 O px - 52 -0.230981 3 O px 67 -0.230978 4 O py - 81 0.230983 5 O py 24 0.077775 1 Zn d 2 + 68 0.646377 4 O px 82 -0.646377 5 O px + 42 0.248202 2 O pz 56 -0.248202 3 O pz + 77 -0.146384 4 O d 1 91 -0.146384 5 O d 1 + 49 0.059034 2 O d 1 63 0.059034 3 O d 1 + 30 -0.040547 1 Zn d 1 35 0.038973 1 Zn d 1 - Vector 36 Occ=1.000000D+00 E=-3.228718D-01 - MO Center= 1.4D-09, 3.1D-05, -5.0D-04, r^2= 4.7D+00 + Vector 36 Occ=0.000000D+00 E=-5.751260D+00 + MO Center= 3.9D-13, -5.6D-13, 2.0D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.313549 4 O pz 79 -0.313539 5 O pz - 92 0.292890 6 O py 106 -0.293053 7 O py - 68 0.260389 4 O pz 82 -0.260381 5 O pz - 95 0.251815 6 O py 109 -0.251938 7 O py - 16 -0.152965 1 Zn d -1 + 69 0.694453 4 O py 83 -0.694454 5 O py + 75 0.155882 4 O d -1 89 0.155882 5 O d -1 + 28 0.072128 1 Zn d -1 33 -0.066430 1 Zn d -1 - Vector 37 Occ=1.000000D+00 E=-3.228700D-01 - MO Center= 1.0D-05, 4.1D-09, -5.1D-04, r^2= 4.7D+00 + Vector 37 Occ=0.000000D+00 E=-5.751121D+00 + MO Center= 8.2D-09, -1.0D-12, -2.0D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.313540 2 O pz 51 -0.313537 3 O pz - 91 0.292896 6 O px 105 -0.293059 7 O px - 40 0.260383 2 O pz 54 -0.260380 3 O pz - 94 0.251819 6 O px 108 -0.251943 7 O px - 18 0.152964 1 Zn d 1 + 41 0.486123 2 O py 55 0.486123 3 O py + 69 -0.486665 4 O py 83 -0.486664 5 O py + 46 -0.112443 2 O d -2 60 0.112443 3 O d -2 + 75 -0.112851 4 O d -1 89 0.112851 5 O d -1 + 17 0.032152 1 Zn py - Vector 38 Occ=1.000000D+00 E=-2.977355D-01 - MO Center= -5.4D-06, -1.6D-05, -7.3D-07, r^2= 4.6D+00 + Vector 38 Occ=0.000000D+00 E=-5.746418D+00 + MO Center= -8.2D-09, -3.7D-13, 1.8D-12, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.326243 2 O pz 51 0.326245 3 O pz - 65 -0.326261 4 O pz 79 -0.326266 5 O pz - 40 0.252208 2 O pz 54 0.252209 3 O pz - 68 -0.252221 4 O pz 82 -0.252225 5 O pz + 41 0.694511 2 O py 55 -0.694511 3 O py + 46 -0.155645 2 O d -2 60 -0.155645 3 O d -2 + 27 -0.071993 1 Zn d -2 32 0.066515 1 Zn d -2 - Vector 39 Occ=0.000000D+00 E=-2.853265D-01 - MO Center= -4.6D-07, -1.4D-06, -3.0D-04, r^2= 4.4D+00 + Vector 39 Occ=0.000000D+00 E=-5.745024D+00 + MO Center= 2.3D-10, 1.8D-12, 3.0D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.387281 6 O pz 107 -0.387334 7 O pz - 17 0.334291 1 Zn d 0 96 0.290263 6 O pz - 110 -0.290295 7 O pz 35 -0.170149 2 O px - 49 0.170150 3 O px 64 -0.170140 4 O py - 78 0.170141 5 O py 38 -0.119435 2 O px + 42 0.648754 2 O pz 56 -0.648754 3 O pz + 68 -0.254181 4 O px 82 0.254181 5 O px + 49 0.144042 2 O d 1 63 0.144042 3 O d 1 + 30 0.091510 1 Zn d 1 35 -0.088506 1 Zn d 1 + 77 0.053613 4 O d 1 91 0.053613 5 O d 1 - Vector 40 Occ=0.000000D+00 E=-2.614006D-01 - MO Center= -4.4D-09, -1.3D-06, -1.8D-04, r^2= 5.0D+00 + Vector 40 Occ=0.000000D+00 E=-5.676610D+00 + MO Center= -2.3D-11, 1.2D-09, -3.7D-09, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.442561 6 O py 106 0.442619 7 O py - 95 0.352521 6 O py 109 0.352544 7 O py - 64 0.100088 4 O py 78 0.100090 5 O py - 67 0.078237 4 O py 81 0.078239 5 O py - 13 0.059259 1 Zn py 61 -0.026254 4 O s + 16 1.003763 1 Zn px 13 -0.542535 1 Zn px + 68 -0.498655 4 O px 82 -0.498655 5 O px + 96 0.303007 6 O px 110 0.303007 7 O px + 10 0.247229 1 Zn px 39 -0.211637 2 O s + 53 0.211637 3 O s 43 0.120681 2 O px - Vector 41 Occ=0.000000D+00 E=-2.614002D-01 - MO Center= -4.3D-07, -1.3D-08, -1.8D-04, r^2= 5.0D+00 + Vector 41 Occ=0.000000D+00 E=-5.675070D+00 + MO Center= -5.5D-10, 1.2D-09, -1.7D-10, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.442561 6 O px 105 0.442619 7 O px - 94 0.352521 6 O px 108 0.352544 7 O px - 35 0.100091 2 O px 49 0.100091 3 O px - 38 0.078239 2 O px 52 0.078240 3 O px - 12 0.059257 1 Zn px 33 -0.026254 2 O s + 18 0.978515 1 Zn pz 15 -0.530642 1 Zn pz + 42 -0.506433 2 O pz 56 -0.506433 3 O pz + 98 0.300942 6 O pz 112 0.300942 7 O pz + 12 0.242881 1 Zn pz 67 0.204185 4 O s + 81 -0.204185 5 O s 49 -0.117568 2 O d 1 - Vector 42 Occ=0.000000D+00 E=-2.572188D-01 - MO Center= 4.9D-06, 1.5D-05, -5.1D-04, r^2= 4.6D+00 + Vector 42 Occ=0.000000D+00 E=-5.622610D+00 + MO Center= -1.7D-10, -2.9D-10, -1.1D-09, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.291846 2 O pz 51 0.291844 3 O pz - 65 0.291825 4 O pz 79 0.291819 5 O pz - 40 0.225800 2 O pz 54 0.225799 3 O pz - 68 0.225783 4 O pz 82 0.225779 5 O pz - 93 0.208887 6 O pz 107 0.209155 7 O pz + 17 1.172472 1 Zn py 14 -0.676497 1 Zn py + 41 -0.376542 2 O py 55 -0.376542 3 O py + 69 -0.364191 4 O py 83 -0.364191 5 O py + 11 0.312531 1 Zn py 95 -0.184816 6 O s + 109 0.184816 7 O s 94 -0.165006 6 O s - Vector 43 Occ=0.000000D+00 E=-2.347574D-01 - MO Center= 1.6D-09, -3.1D-05, 6.9D-04, r^2= 4.8D+00 + Vector 43 Occ=0.000000D+00 E=-5.582553D+00 + MO Center= 2.1D-13, 8.1D-09, -2.5D-12, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 -0.342121 6 O py 106 0.341918 7 O py - 65 0.328793 4 O pz 79 -0.328803 5 O pz - 95 -0.258960 6 O py 109 0.258792 7 O py - 68 0.241624 4 O pz 82 -0.241632 5 O pz + 98 0.696976 6 O pz 112 -0.696976 7 O pz + 103 -0.144931 6 O d -1 117 -0.144931 7 O d -1 + 33 0.072548 1 Zn d -1 28 -0.051812 1 Zn d -1 + 101 -0.026020 6 O pz 115 0.026020 7 O pz - Vector 44 Occ=0.000000D+00 E=-2.347556D-01 - MO Center= -1.0D-05, 4.7D-09, 6.9D-04, r^2= 4.8D+00 + Vector 44 Occ=0.000000D+00 E=-5.582472D+00 + MO Center= -6.2D-13, 8.1D-09, 1.6D-12, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 -0.342116 6 O px 105 0.341914 7 O px - 37 0.328801 2 O pz 51 -0.328804 3 O pz - 94 -0.258956 6 O px 108 0.258787 7 O px - 40 0.241631 2 O pz 54 -0.241634 3 O pz + 96 0.696977 6 O px 110 -0.696977 7 O px + 102 -0.144922 6 O d -2 116 -0.144922 7 O d -2 + 32 0.072546 1 Zn d -2 27 -0.051875 1 Zn d -2 + 99 -0.026018 6 O px 113 0.026018 7 O px - Vector 45 Occ=0.000000D+00 E= 4.690114D-02 - MO Center= 3.3D-07, 1.0D-06, 8.2D-06, r^2= 6.5D+00 + Vector 45 Occ=0.000000D+00 E=-5.540171D+00 + MO Center= -1.7D-11, -9.5D-09, -1.1D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.434441 1 Zn s 34 -0.299016 2 O s - 48 -0.299016 3 O s 62 -0.299015 4 O s - 76 -0.299015 5 O s 90 -0.274148 6 O s - 104 -0.274142 7 O s 3 -0.262397 1 Zn s - 4 0.179865 1 Zn s 96 0.132656 6 O pz + 18 0.784649 1 Zn pz 98 -0.611994 6 O pz + 112 -0.611994 7 O pz 15 -0.441815 1 Zn pz + 12 0.203374 1 Zn pz 42 -0.160557 2 O pz + 56 -0.160557 3 O pz 103 0.130302 6 O d -1 + 117 -0.130302 7 O d -1 66 0.127570 4 O s - Vector 46 Occ=0.000000D+00 E= 1.262007D-01 - MO Center= 2.1D-07, 6.4D-07, 8.7D-06, r^2= 5.6D+00 + Vector 46 Occ=0.000000D+00 E=-5.539740D+00 + MO Center= -1.4D-11, -9.4D-09, -1.1D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.252783 1 Zn s 5 -1.660508 1 Zn s - 3 -0.502932 1 Zn s 38 0.183807 2 O px - 52 -0.183807 3 O px 67 0.183806 4 O py - 81 -0.183806 5 O py 35 0.182032 2 O px - 49 -0.182032 3 O px 64 0.182032 4 O py + 16 0.791394 1 Zn px 96 -0.611592 6 O px + 110 -0.611592 7 O px 13 -0.444135 1 Zn px + 10 0.203539 1 Zn px 68 -0.158632 4 O px + 82 -0.158632 5 O px 102 0.130210 6 O d -2 + 116 -0.130210 7 O d -2 38 -0.127092 2 O s - Vector 47 Occ=0.000000D+00 E= 2.366314D-01 - MO Center= 4.6D-08, 1.4D-07, -4.0D-05, r^2= 2.7D+00 + Vector 47 Occ=0.000000D+00 E=-4.942866D+00 + MO Center= -3.2D-13, -2.6D-12, 2.0D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.437283 1 Zn pz 96 0.334600 6 O pz - 110 0.334627 7 O pz 11 -0.304860 1 Zn pz - 90 -0.259788 6 O s 104 0.259795 7 O s - 89 -0.226406 6 O s 103 0.226406 7 O s - 93 0.218563 6 O pz 107 0.218577 7 O pz + 66 0.585734 4 O s 80 -0.585735 5 O s + 70 -0.506382 4 O pz 84 -0.506382 5 O pz + 65 0.189304 4 O s 79 -0.189305 5 O s + 76 -0.166505 4 O d 0 90 0.166505 5 O d 0 + 67 -0.136984 4 O s 81 0.136984 5 O s - Vector 48 Occ=0.000000D+00 E= 2.647146D-01 - MO Center= 8.9D-08, -1.6D-06, 2.0D-06, r^2= 2.6D+00 + Vector 48 Occ=0.000000D+00 E=-4.942608D+00 + MO Center= 9.6D-10, -2.2D-12, -1.9D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.549219 1 Zn py 67 0.369949 4 O py - 81 0.369950 5 O py 62 -0.343312 4 O s - 76 0.343313 5 O s 10 -0.306195 1 Zn py - 61 -0.238542 4 O s 75 0.238542 5 O s - 64 0.210944 4 O py 78 0.210945 5 O py + 66 0.575980 4 O s 80 0.575979 5 O s + 70 -0.507617 4 O pz 84 0.507617 5 O pz + 67 -0.186394 4 O s 81 -0.186394 5 O s + 65 0.184887 4 O s 79 0.184887 5 O s + 34 0.161773 1 Zn d 0 76 -0.160468 4 O d 0 - Vector 49 Occ=0.000000D+00 E= 2.647155D-01 - MO Center= -5.5D-07, 2.7D-07, 2.0D-06, r^2= 2.6D+00 + Vector 49 Occ=0.000000D+00 E=-4.939333D+00 + MO Center= 1.3D-07, -2.5D-12, -2.5D-12, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.549220 1 Zn px 38 0.369951 2 O px - 52 0.369951 3 O px 34 -0.343314 2 O s - 48 0.343315 3 O s 9 -0.306195 1 Zn px - 33 -0.238541 2 O s 47 0.238541 3 O s - 35 0.210945 2 O px 49 0.210945 3 O px + 38 0.585448 2 O s 52 -0.585448 3 O s + 40 0.506638 2 O px 54 0.506638 3 O px + 37 0.189233 2 O s 51 -0.189233 3 O s + 50 -0.144116 2 O d 2 64 0.144116 3 O d 2 + 39 -0.136660 2 O s 53 0.136660 3 O s - Vector 50 Occ=0.000000D+00 E= 7.068462D-01 - MO Center= 1.4D-06, 4.2D-06, -7.7D-10, r^2= 4.5D+00 + Vector 50 Occ=0.000000D+00 E=-4.938858D+00 + MO Center= -1.4D-07, -2.0D-12, -3.2D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.446819 2 O py 50 -0.446818 3 O py - 63 0.446823 4 O px 77 -0.446821 5 O px - 39 -0.442134 2 O py 53 0.442133 3 O py - 66 -0.442140 4 O px 80 0.442137 5 O px - 15 0.208062 1 Zn d -2 20 -0.178293 1 Zn d -2 + 38 0.578214 2 O s 52 0.578214 3 O s + 40 0.507798 2 O px 54 -0.507798 3 O px + 39 -0.198586 2 O s 53 -0.198586 3 O s + 37 0.185050 2 O s 51 0.185050 3 O s + 36 0.152634 1 Zn d 2 50 -0.138854 2 O d 2 - Vector 51 Occ=0.000000D+00 E= 7.482868D-01 - MO Center= 5.8D-11, 3.8D-06, -3.9D-06, r^2= 4.6D+00 + Vector 51 Occ=0.000000D+00 E=-4.851984D+00 + MO Center= -1.1D-13, 2.8D-07, -2.2D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.479102 6 O py 106 -0.479101 7 O py - 95 -0.450783 6 O py 109 0.450788 7 O py - 65 0.444177 4 O pz 79 -0.444176 5 O pz - 68 -0.407545 4 O pz 82 0.407543 5 O pz - 16 0.215257 1 Zn d -1 21 -0.207232 1 Zn d -1 + 94 0.589847 6 O s 108 0.589847 7 O s + 97 0.516224 6 O py 111 -0.516224 7 O py + 95 -0.190984 6 O s 109 -0.190984 7 O s + 93 0.188180 6 O s 107 0.188180 7 O s + 36 -0.146610 1 Zn d 2 106 0.130336 6 O d 2 - Vector 52 Occ=0.000000D+00 E= 7.482883D-01 - MO Center= 1.2D-06, 1.7D-10, -4.0D-06, r^2= 4.6D+00 + Vector 52 Occ=0.000000D+00 E=-4.850217D+00 + MO Center= -3.0D-13, -2.8D-07, -2.4D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.479104 6 O px 105 -0.479103 7 O px - 94 -0.450785 6 O px 108 0.450791 7 O px - 37 0.444175 2 O pz 51 -0.444174 3 O pz - 40 -0.407541 2 O pz 54 0.407540 3 O pz - 18 -0.215257 1 Zn d 1 23 0.207233 1 Zn d 1 + 94 0.574600 6 O s 108 -0.574600 7 O s + 97 0.516791 6 O py 111 0.516791 7 O py + 93 0.186845 6 O s 107 -0.186845 7 O s + 106 0.131391 6 O d 2 120 -0.131391 7 O d 2 + 95 -0.120323 6 O s 109 0.120323 7 O s - Vector 53 Occ=0.000000D+00 E= 8.155257D-01 - MO Center= 3.0D-06, 9.1D-06, 1.8D-03, r^2= 7.1D+00 + Vector 53 Occ=0.000000D+00 E=-3.719207D+00 + MO Center= 2.2D-10, 3.4D-09, 2.3D-09, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.868207 6 O s 103 0.867462 7 O s - 90 -0.857889 6 O s 104 -0.857092 7 O s - 33 -0.390778 2 O s 47 -0.390775 3 O s - 61 -0.390833 4 O s 75 -0.390825 5 O s - 34 0.374856 2 O s 48 0.374853 3 O s + 95 0.971055 6 O s 109 0.971055 7 O s + 94 -0.784744 6 O s 108 -0.784744 7 O s + 100 -0.591560 6 O py 114 0.591560 7 O py + 67 -0.568700 4 O s 81 -0.568700 5 O s + 31 0.540498 1 Zn d 2 39 -0.480012 2 O s - Vector 54 Occ=0.000000D+00 E= 8.250095D-01 - MO Center= -4.0D-08, -1.2D-07, -1.7D-03, r^2= 7.5D+00 + Vector 54 Occ=0.000000D+00 E=-3.693897D+00 + MO Center= 5.7D-10, 6.7D-11, 2.6D-09, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 90 -0.934717 6 O s 104 0.935464 7 O s - 89 0.869559 6 O s 103 -0.870314 7 O s - 93 0.452447 6 O pz 107 0.452634 7 O pz - 96 -0.412885 6 O pz 110 -0.413079 7 O pz - 14 0.252265 1 Zn pz 88 0.164941 6 O s + 39 0.969421 2 O s 53 0.969421 3 O s + 67 -0.935399 4 O s 81 -0.935399 5 O s + 38 -0.739951 2 O s 52 -0.739951 3 O s + 66 0.711269 4 O s 80 0.711269 5 O s + 29 0.590199 1 Zn d 0 43 -0.557050 2 O px - Vector 55 Occ=0.000000D+00 E= 8.374743D-01 - MO Center= 2.4D-05, 7.3D-05, 6.6D-06, r^2= 7.0D+00 + Vector 55 Occ=0.000000D+00 E=-3.671940D+00 + MO Center= 1.0D-11, 4.8D-11, -4.1D-09, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.707835 2 O s 47 0.707823 3 O s - 61 -0.707823 4 O s 75 -0.707787 5 O s - 34 -0.694185 2 O s 48 -0.694171 3 O s - 62 0.694177 4 O s 76 0.694136 5 O s - 38 -0.259816 2 O px 52 0.259810 3 O px + 67 1.762375 4 O s 81 -1.762375 5 O s + 18 1.741006 1 Zn pz 66 -1.050091 4 O s + 80 1.050091 5 O s 73 1.000709 4 O pz + 87 1.000709 5 O pz 70 -0.318765 4 O pz + 84 -0.318765 5 O pz 15 -0.305775 1 Zn pz - Vector 56 Occ=0.000000D+00 E= 8.538192D-01 - MO Center= -5.7D-08, -7.6D-05, -1.4D-07, r^2= 7.1D+00 + Vector 56 Occ=0.000000D+00 E=-3.669018D+00 + MO Center= -6.6D-10, 5.1D-11, 5.9D-11, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.919870 4 O s 76 -0.919903 5 O s - 61 -0.826514 4 O s 75 0.826549 5 O s - 64 -0.469991 4 O py 78 -0.470001 5 O py - 67 0.430887 4 O py 81 0.430897 5 O py - 13 -0.295712 1 Zn py 60 -0.155335 4 O s + 39 -1.760871 2 O s 53 1.760871 3 O s + 16 1.737006 1 Zn px 38 1.049913 2 O s + 52 -1.049913 3 O s 43 0.999909 2 O px + 57 0.999909 3 O px 40 -0.318701 2 O px + 54 -0.318701 3 O px 13 -0.304166 1 Zn px - Vector 57 Occ=0.000000D+00 E= 8.538223D-01 - MO Center= -2.5D-05, -1.7D-07, -1.2D-07, r^2= 7.1D+00 + Vector 57 Occ=0.000000D+00 E=-3.637231D+00 + MO Center= 6.8D-12, -3.0D-09, 5.1D-11, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.919883 2 O s 48 -0.919894 3 O s - 33 -0.826526 2 O s 47 0.826538 3 O s - 35 -0.469994 2 O px 49 -0.469997 3 O px - 38 0.430887 2 O px 52 0.430891 3 O px - 12 -0.295719 1 Zn px 32 -0.155338 2 O s + 95 -1.530050 6 O s 109 1.530050 7 O s + 17 1.411805 1 Zn py 94 0.985895 6 O s + 108 -0.985895 7 O s 100 0.899859 6 O py + 114 0.899859 7 O py 14 -0.327212 1 Zn py + 97 -0.323781 6 O py 111 -0.323781 7 O py - Vector 58 Occ=0.000000D+00 E= 9.111853D-01 - MO Center= -1.7D-07, 2.5D-06, 1.6D-07, r^2= 5.4D+00 + Vector 58 Occ=0.000000D+00 E=-3.415281D+00 + MO Center= -1.2D-10, -3.1D-10, -6.8D-10, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.656285 4 O px 80 0.656283 5 O px - 63 -0.542515 4 O px 77 -0.542514 5 O px - 94 -0.402029 6 O px 108 -0.402031 7 O px - 91 0.384319 6 O px 105 0.384317 7 O px - 12 -0.245275 1 Zn px 38 -0.104900 2 O px + 4 2.464232 1 Zn s 3 -1.579662 1 Zn s + 39 -1.074436 2 O s 53 -1.074436 3 O s + 67 -1.064217 4 O s 81 -1.064217 5 O s + 2 0.946548 1 Zn s 95 -0.925008 6 O s + 109 -0.925008 7 O s 38 0.655006 2 O s - Vector 59 Occ=0.000000D+00 E= 9.111873D-01 - MO Center= 8.3D-07, -5.3D-07, 1.4D-07, r^2= 5.4D+00 + Vector 59 Occ=0.000000D+00 E=-3.258855D+00 + MO Center= 7.2D-13, 1.4D-10, 1.8D-10, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.656268 2 O py 53 0.656267 3 O py - 36 -0.542504 2 O py 50 -0.542504 3 O py - 95 -0.402051 6 O py 109 -0.402053 7 O py - 92 0.384337 6 O py 106 0.384335 7 O py - 13 -0.245248 1 Zn py 67 -0.104888 4 O py + 33 1.097707 1 Zn d -1 28 -0.430399 1 Zn d -1 + 69 0.165291 4 O py 83 -0.165291 5 O py + 98 -0.153930 6 O pz 112 0.153930 7 O pz + 23 0.082032 1 Zn d -1 75 -0.081099 4 O d -1 + 89 -0.081099 5 O d -1 103 -0.072787 6 O d -1 - Vector 60 Occ=0.000000D+00 E= 9.531712D-01 - MO Center= -1.7D-07, 3.0D-06, 2.0D-06, r^2= 5.8D+00 + Vector 60 Occ=0.000000D+00 E=-3.258109D+00 + MO Center= 2.7D-11, 1.5D-10, 5.3D-12, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.874891 1 Zn px 94 -0.682195 6 O px - 108 -0.682196 7 O px 91 0.554319 6 O px - 105 0.554315 7 O px 66 -0.494965 4 O px - 80 -0.494962 5 O px 63 0.351448 4 O px - 77 0.351446 5 O px 38 0.285485 2 O px + 32 1.098531 1 Zn d -2 27 -0.430383 1 Zn d -2 + 41 -0.164657 2 O py 55 0.164657 3 O py + 96 -0.154217 6 O px 110 0.154217 7 O px + 22 0.081732 1 Zn d -2 46 -0.080441 2 O d -2 + 60 -0.080441 3 O d -2 102 -0.072983 6 O d -2 - Vector 61 Occ=0.000000D+00 E= 9.531719D-01 - MO Center= 9.8D-07, -5.3D-07, 2.0D-06, r^2= 5.8D+00 + Vector 61 Occ=0.000000D+00 E=-3.226078D+00 + MO Center= 2.8D-11, 3.1D-12, 2.0D-10, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.874900 1 Zn py 95 -0.682182 6 O py - 109 -0.682183 7 O py 92 0.554306 6 O py - 106 0.554303 7 O py 39 -0.494986 2 O py - 53 -0.494985 3 O py 36 0.351466 2 O py - 50 0.351465 3 O py 67 0.285487 4 O py + 35 1.047938 1 Zn d 1 30 -0.427246 1 Zn d 1 + 68 -0.173552 4 O px 82 0.173552 5 O px + 42 0.172540 2 O pz 56 -0.172540 3 O pz + 77 -0.088275 4 O d 1 91 -0.088275 5 O d 1 + 49 -0.087323 2 O d 1 63 -0.087323 3 O d 1 - Vector 62 Occ=0.000000D+00 E= 9.579148D-01 - MO Center= 1.1D-06, 3.3D-06, -4.8D-06, r^2= 5.2D+00 + Vector 62 Occ=0.000000D+00 E=-2.784436D+00 + MO Center= 5.6D-11, -1.1D-11, 4.1D-10, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.536155 2 O pz 54 0.536154 3 O pz - 68 -0.536227 4 O pz 82 -0.536224 5 O pz - 37 -0.480994 2 O pz 51 -0.480993 3 O pz - 65 0.481048 4 O pz 79 0.481047 5 O pz + 72 -0.510990 4 O py 86 -0.510990 5 O py + 44 0.508152 2 O py 58 0.508152 3 O py + 41 -0.312453 2 O py 55 -0.312453 3 O py + 69 0.313849 4 O py 83 0.313849 5 O py + 75 -0.249624 4 O d -1 89 0.249624 5 O d -1 - Vector 63 Occ=0.000000D+00 E= 9.836133D-01 - MO Center= 1.8D-06, 5.6D-06, -2.4D-06, r^2= 5.5D+00 + Vector 63 Occ=0.000000D+00 E=-2.726690D+00 + MO Center= 2.8D-12, 4.0D-10, 6.1D-10, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.863474 1 Zn pz 40 -0.602691 2 O pz - 54 -0.602690 3 O pz 68 -0.602630 4 O pz - 82 -0.602626 5 O pz 37 0.466575 2 O pz - 51 0.466574 3 O pz 65 0.466519 4 O pz - 79 0.466517 5 O pz 96 0.283775 6 O pz + 71 0.562352 4 O px 85 0.562352 5 O px + 99 -0.453565 6 O px 113 -0.453565 7 O px + 68 -0.333940 4 O px 82 -0.333940 5 O px + 96 0.281636 6 O px 110 0.281636 7 O px + 77 -0.272554 4 O d 1 91 0.272554 5 O d 1 - Vector 64 Occ=0.000000D+00 E= 1.008931D+00 - MO Center= -7.4D-07, -2.2D-06, -4.2D-05, r^2= 6.1D+00 + Vector 64 Occ=0.000000D+00 E=-2.724698D+00 + MO Center= 8.2D-11, 4.0D-10, 2.1D-11, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.117269 1 Zn s 5 -0.754506 1 Zn s - 96 0.698107 6 O pz 110 -0.698092 7 O pz - 93 -0.545520 6 O pz 107 0.545534 7 O pz - 33 -0.363338 2 O s 47 -0.363338 3 O s - 61 -0.363329 4 O s 75 -0.363331 5 O s + 45 0.561324 2 O pz 59 0.561324 3 O pz + 101 -0.455032 6 O pz 115 -0.455032 7 O pz + 42 -0.333365 2 O pz 56 -0.333365 3 O pz + 98 0.282290 6 O pz 112 0.282290 7 O pz + 49 0.271536 2 O d 1 63 -0.271536 3 O d 1 - Vector 65 Occ=0.000000D+00 E= 1.035890D+00 - MO Center= -7.5D-07, -2.3D-06, 1.2D-05, r^2= 4.9D+00 + Vector 65 Occ=0.000000D+00 E=-2.531739D+00 + MO Center= -7.2D-11, 3.1D-12, -4.8D-10, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.839184 1 Zn s 5 -0.613653 1 Zn s - 38 0.526931 2 O px 52 -0.526931 3 O px - 67 0.526948 4 O py 81 -0.526948 5 O py - 90 0.465377 6 O s 104 0.465339 7 O s - 89 -0.455723 6 O s 103 -0.455695 7 O s + 71 0.491949 4 O px 85 -0.491949 5 O px + 45 0.488931 2 O pz 59 -0.488931 3 O pz + 77 -0.323435 4 O d 1 91 -0.323435 5 O d 1 + 49 0.321039 2 O d 1 63 0.321039 3 O d 1 + 42 -0.310900 2 O pz 56 0.310900 3 O pz - Vector 66 Occ=0.000000D+00 E= 1.046932D+00 - MO Center= -3.1D-06, -9.3D-06, 5.0D-09, r^2= 5.5D+00 + Vector 66 Occ=0.000000D+00 E=-2.506422D+00 + MO Center= 7.7D-13, -1.1D-10, -7.2D-11, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.600064 2 O py 53 -0.600066 3 O py - 66 -0.600059 4 O px 80 0.600065 5 O px - 36 -0.471207 2 O py 50 0.471209 3 O py - 63 0.471202 4 O px 77 -0.471206 5 O px + 72 0.565234 4 O py 86 -0.565234 5 O py + 101 0.424212 6 O pz 115 -0.424212 7 O pz + 75 0.351377 4 O d -1 89 0.351377 5 O d -1 + 69 -0.335202 4 O py 83 0.335202 5 O py + 98 -0.281633 6 O pz 112 0.281633 7 O pz - Vector 67 Occ=0.000000D+00 E= 1.063306D+00 - MO Center= 4.8D-11, -1.2D-05, 3.0D-06, r^2= 5.6D+00 + Vector 67 Occ=0.000000D+00 E=-2.504300D+00 + MO Center= -8.8D-12, -1.0D-10, 5.9D-12, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.584548 4 O pz 82 -0.584555 5 O pz - 95 -0.572924 6 O py 109 0.572924 7 O py - 65 -0.491595 4 O pz 79 0.491601 5 O pz - 92 0.475274 6 O py 106 -0.475270 7 O py - 21 0.044989 1 Zn d -1 16 -0.039813 1 Zn d -1 + 44 0.564292 2 O py 58 -0.564292 3 O py + 99 -0.426140 6 O px 113 0.426140 7 O px + 46 -0.349975 2 O d -2 60 -0.349975 3 O d -2 + 41 -0.334898 2 O py 55 0.334898 3 O py + 96 0.282191 6 O px 110 -0.282191 7 O px - Vector 68 Occ=0.000000D+00 E= 1.063308D+00 - MO Center= -4.0D-06, 1.2D-10, 3.1D-06, r^2= 5.6D+00 + Vector 68 Occ=0.000000D+00 E=-2.479406D+00 + MO Center= 6.5D-11, 7.4D-11, 4.4D-10, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.584551 2 O pz 54 -0.584554 3 O pz - 94 -0.572922 6 O px 108 0.572922 7 O px - 37 -0.491599 2 O pz 51 0.491601 3 O pz - 91 0.475272 6 O px 105 -0.475269 7 O px - 23 -0.044991 1 Zn d 1 18 0.039815 1 Zn d 1 + 36 2.078388 1 Zn d 2 95 1.739703 6 O s + 109 1.739703 7 O s 34 1.177906 1 Zn d 0 + 39 -0.857396 2 O s 53 -0.857396 3 O s + 67 -0.832441 4 O s 81 -0.832441 5 O s + 94 -0.509913 6 O s 108 -0.509913 7 O s - Vector 69 Occ=0.000000D+00 E= 1.089293D+00 - MO Center= 4.4D-07, 1.3D-06, -1.6D-06, r^2= 3.1D+00 + Vector 69 Occ=0.000000D+00 E=-2.377453D+00 + MO Center= 1.9D-10, 3.2D-10, 9.8D-10, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.474769 2 O px 52 -0.474768 3 O px - 67 -0.474752 4 O py 81 0.474749 5 O py - 35 -0.408707 2 O px 49 0.408707 3 O px - 64 0.408692 4 O py 78 -0.408691 5 O py - 34 -0.368184 2 O s 48 -0.368182 3 O s + 34 2.021746 1 Zn d 0 67 -1.494242 4 O s + 81 -1.494242 5 O s 39 1.475512 2 O s + 53 1.475512 3 O s 36 -1.136722 1 Zn d 2 + 66 0.416031 4 O s 80 0.416031 5 O s + 38 -0.411245 2 O s 52 -0.411245 3 O s - Vector 70 Occ=0.000000D+00 E= 1.289427D+00 - MO Center= -2.2D-08, -6.7D-08, 7.4D-06, r^2= 4.2D+00 + Vector 70 Occ=0.000000D+00 E=-2.340154D+00 + MO Center= -5.6D-11, -4.8D-11, -3.7D-10, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.410391 1 Zn pz 90 -1.363062 6 O s - 104 1.362986 7 O s 96 1.038425 6 O pz - 110 1.038417 7 O pz 89 0.917093 6 O s - 103 -0.917049 7 O s 93 -0.513143 6 O pz - 107 -0.513159 7 O pz 88 0.146243 6 O s + 17 1.146974 1 Zn py 95 -0.812520 6 O s + 109 0.812520 7 O s 44 -0.513758 2 O py + 58 -0.513758 3 O py 72 -0.510259 4 O py + 86 -0.510259 5 O py 94 0.464308 6 O s + 108 -0.464308 7 O s 14 -0.383697 1 Zn py - Vector 71 Occ=0.000000D+00 E= 1.347325D+00 - MO Center= 1.0D-07, 1.3D-05, 3.2D-06, r^2= 4.0D+00 + Vector 71 Occ=0.000000D+00 E=-2.322118D+00 + MO Center= -2.2D-11, -1.6D-10, -2.0D-10, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.703603 1 Zn py 62 -1.606130 4 O s - 76 1.606104 5 O s 67 1.133328 4 O py - 81 1.133319 5 O py 61 0.994174 4 O s - 75 -0.994159 5 O s 64 -0.487785 4 O py - 78 -0.487783 5 O py 60 0.153412 4 O s + 18 1.078786 1 Zn pz 67 0.805947 4 O s + 81 -0.805947 5 O s 101 -0.518857 6 O pz + 115 -0.518857 7 O pz 66 -0.443697 4 O s + 80 0.443697 5 O s 45 -0.430141 2 O pz + 59 -0.430141 3 O pz 15 -0.334262 1 Zn pz - Vector 72 Occ=0.000000D+00 E= 1.347328D+00 - MO Center= 4.3D-06, 2.9D-07, 3.2D-06, r^2= 4.0D+00 + Vector 72 Occ=0.000000D+00 E=-2.321649D+00 + MO Center= -8.5D-11, -1.7D-10, -1.6D-10, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.703601 1 Zn px 34 -1.606121 2 O s - 48 1.606112 3 O s 38 1.133325 2 O px - 52 1.133322 3 O px 33 0.994169 2 O s - 47 -0.994164 3 O s 35 -0.487785 2 O px - 49 -0.487784 3 O px 32 0.153411 2 O s + 16 1.084772 1 Zn px 39 -0.808615 2 O s + 53 0.808615 3 O s 99 -0.521786 6 O px + 113 -0.521786 7 O px 38 0.444340 2 O s + 52 -0.444340 3 O s 71 -0.430078 4 O px + 85 -0.430078 5 O px 13 -0.335750 1 Zn px - Vector 73 Occ=0.000000D+00 E= 1.373311D+00 - MO Center= -4.9D-06, -1.5D-05, -4.2D-05, r^2= 4.7D+00 + Vector 73 Occ=0.000000D+00 E=-2.215424D+00 + MO Center= -4.9D-12, -1.1D-10, 1.1D-08, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.733543 1 Zn s 34 -1.324619 2 O s - 48 -1.324629 3 O s 62 -1.324608 4 O s - 76 -1.324639 5 O s 90 -1.220444 6 O s - 104 -1.220522 7 O s 5 0.992526 1 Zn s - 33 0.791634 2 O s 47 0.791641 3 O s + 74 0.651076 4 O d -2 88 0.651076 5 O d -2 + 32 0.398330 1 Zn d -2 99 -0.298161 6 O px + 113 0.298161 7 O px 44 -0.225696 2 O py + 58 0.225696 3 O py 102 0.143393 6 O d -2 + 116 0.143393 7 O d -2 96 0.130928 6 O px - Vector 74 Occ=0.000000D+00 E= 1.375033D+00 - MO Center= 2.0D-10, -6.5D-07, -4.3D-06, r^2= 1.7D+00 + Vector 74 Occ=0.000000D+00 E=-2.212191D+00 + MO Center= 1.5D-09, -1.1D-10, -3.8D-11, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.021451 1 Zn d -1 16 -0.615922 1 Zn d -1 - 68 -0.271526 4 O pz 82 0.271527 5 O pz - 95 -0.192300 6 O py 109 0.192302 7 O py - 65 0.169731 4 O pz 79 -0.169731 5 O pz - 92 0.124870 6 O py 106 -0.124870 7 O py + 47 0.649901 2 O d -1 61 0.649901 3 O d -1 + 33 0.403377 1 Zn d -1 101 -0.301127 6 O pz + 115 0.301127 7 O pz 72 0.226416 4 O py + 86 -0.226416 5 O py 103 0.145664 6 O d -1 + 117 0.145664 7 O d -1 98 0.132264 6 O pz - Vector 75 Occ=0.000000D+00 E= 1.375033D+00 - MO Center= -2.2D-07, 6.5D-10, -4.3D-06, r^2= 1.7D+00 + Vector 75 Occ=0.000000D+00 E=-2.175738D+00 + MO Center= -3.0D-13, -1.1D-12, -1.1D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.021451 1 Zn d 1 18 -0.615922 1 Zn d 1 - 40 0.271528 2 O pz 54 -0.271528 3 O pz - 94 0.192300 6 O px 108 -0.192302 7 O px - 37 -0.169732 2 O pz 51 0.169732 3 O pz - 91 -0.124870 6 O px 105 0.124869 7 O px + 74 0.707094 4 O d -2 88 -0.707094 5 O d -2 - Vector 76 Occ=0.000000D+00 E= 1.380105D+00 - MO Center= -2.5D-07, -7.6D-07, 4.0D-09, r^2= 1.7D+00 + Vector 76 Occ=0.000000D+00 E=-2.174394D+00 + MO Center= -1.6D-13, -1.0D-11, 1.3D-09, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.025788 1 Zn d -2 15 -0.616773 1 Zn d -2 - 39 -0.229372 2 O py 53 0.229372 3 O py - 66 -0.229370 4 O px 80 0.229371 5 O px - 36 0.134564 2 O py 50 -0.134564 3 O py - 63 0.134563 4 O px 77 -0.134563 5 O px + 78 0.702916 4 O d 2 92 -0.702916 5 O d 2 + 49 0.058483 2 O d 1 63 -0.058483 3 O d 1 + 103 0.042999 6 O d -1 117 -0.042999 7 O d -1 + 101 -0.027744 6 O pz 115 -0.027744 7 O pz - Vector 77 Occ=0.000000D+00 E= 1.600410D+00 - MO Center= -3.2D-07, -9.7D-07, -3.7D-07, r^2= 2.8D+00 + Vector 77 Occ=0.000000D+00 E=-2.171908D+00 + MO Center= -1.5D-09, -1.1D-12, -4.8D-12, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.084364 1 Zn d 2 19 -0.509846 1 Zn d 2 - 34 -0.482412 2 O s 48 -0.482412 3 O s - 62 0.482419 4 O s 76 0.482422 5 O s - 38 0.416523 2 O px 52 -0.416524 3 O px - 67 -0.416532 4 O py 81 0.416534 5 O py + 47 0.707094 2 O d -1 61 -0.707094 3 O d -1 - Vector 78 Occ=0.000000D+00 E= 1.619790D+00 - MO Center= -9.7D-08, -2.9D-07, -1.5D-05, r^2= 2.9D+00 + Vector 78 Occ=0.000000D+00 E=-2.170650D+00 + MO Center= 2.0D-10, -1.0D-11, -1.8D-12, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.069820 1 Zn d 0 17 -0.521411 1 Zn d 0 - 90 -0.498471 6 O s 104 -0.498496 7 O s - 96 0.459485 6 O pz 110 -0.459506 7 O pz - 89 0.387202 6 O s 103 0.387221 7 O s - 34 0.289520 2 O s 48 0.289521 3 O s + 48 0.606118 2 O d 0 62 -0.606118 3 O d 0 + 50 0.355967 2 O d 2 64 -0.355967 3 O d 2 + 77 0.059021 4 O d 1 91 -0.059021 5 O d 1 + 102 -0.042992 6 O d -2 116 0.042992 7 O d -2 + 99 0.027304 6 O px 113 0.027304 7 O px - Vector 79 Occ=0.000000D+00 E= 2.530636D+00 - MO Center= 4.4D-06, 3.1D-04, 3.1D-07, r^2= 4.4D+00 + Vector 79 Occ=0.000000D+00 E=-2.114008D+00 + MO Center= -3.1D-10, 2.9D-09, -2.1D-09, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.547807 4 O d -2 83 -0.547667 5 O d -2 - 45 0.444377 2 O d 2 59 -0.444375 3 O d 2 - 43 0.047234 2 O d 0 57 -0.047231 3 O d 0 - 34 0.035792 2 O s 48 -0.035792 3 O s - 38 -0.032370 2 O px 52 -0.032370 3 O px + 34 0.640016 1 Zn d 0 39 0.472648 2 O s + 53 0.472648 3 O s 67 -0.465194 4 O s + 81 -0.465194 5 O s 104 0.406965 6 O d 0 + 118 0.406965 7 O d 0 36 -0.383965 1 Zn d 2 + 78 0.359229 4 O d 2 92 0.359229 5 O d 2 - Vector 80 Occ=0.000000D+00 E= 2.530637D+00 - MO Center= 1.0D-04, 1.3D-05, 3.1D-07, r^2= 4.4D+00 + Vector 80 Occ=0.000000D+00 E=-2.106234D+00 + MO Center= 6.8D-12, 4.6D-09, 5.7D-11, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.547698 2 O d -2 55 -0.547652 3 O d -2 - 73 -0.444455 4 O d 2 87 0.444449 5 O d 2 - 71 0.047268 4 O d 0 85 -0.047260 5 O d 0 - 62 0.035811 4 O s 76 -0.035809 5 O s - 67 -0.032384 4 O py 81 -0.032382 5 O py + 35 0.702345 1 Zn d 1 105 0.563658 6 O d 1 + 119 0.563658 7 O d 1 45 0.360578 2 O pz + 59 -0.360578 3 O pz 71 -0.357191 4 O px + 85 0.357191 5 O px 49 0.252926 2 O d 1 + 63 0.252926 3 O d 1 77 0.252426 4 O d 1 - Vector 81 Occ=0.000000D+00 E= 2.533543D+00 - MO Center= -8.9D-05, -2.7D-04, 8.8D-09, r^2= 4.4D+00 + Vector 81 Occ=0.000000D+00 E=-2.034084D+00 + MO Center= 1.2D-12, -2.9D-09, 9.5D-12, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.499830 2 O d -2 55 0.499875 3 O d -2 - 69 -0.499812 4 O d -2 83 -0.499947 5 O d -2 - 39 -0.028351 2 O py 53 0.028351 3 O py - 66 0.028354 4 O px 80 -0.028352 5 O px + 104 0.607977 6 O d 0 118 -0.607977 7 O d 0 + 106 -0.350397 6 O d 2 120 0.350397 7 O d 2 + 75 -0.059913 4 O d -1 89 0.059913 5 O d -1 + 46 -0.058955 2 O d -2 60 0.058955 3 O d -2 - Vector 82 Occ=0.000000D+00 E= 2.540775D+00 - MO Center= -6.5D-06, 9.9D-06, 1.3D-03, r^2= 4.7D+00 + Vector 82 Occ=0.000000D+00 E=-2.033033D+00 + MO Center= -1.6D-13, -3.1D-09, -1.1D-12, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.592243 6 O d -1 112 -0.591713 7 O d -1 - 73 -0.300228 4 O d 2 87 0.300221 5 O d 2 - 41 -0.235810 2 O d -2 55 0.235816 3 O d -2 - 71 0.061902 4 O d 0 85 -0.061893 5 O d 0 - 13 -0.039912 1 Zn py 62 0.035932 4 O s + 105 0.707107 6 O d 1 119 -0.707107 7 O d 1 - Vector 83 Occ=0.000000D+00 E= 2.540775D+00 - MO Center= 3.3D-06, -2.0D-05, 1.3D-03, r^2= 4.7D+00 + Vector 83 Occ=0.000000D+00 E=-1.946238D+00 + MO Center= 1.5D-09, 5.2D-10, 1.9D-08, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.592243 6 O d 1 114 -0.591713 7 O d 1 - 45 -0.300322 2 O d 2 59 0.300320 3 O d 2 - 69 0.235680 4 O d -2 83 -0.235701 5 O d -2 - 43 -0.061904 2 O d 0 57 0.061901 3 O d 0 - 12 0.039915 1 Zn px 34 -0.035938 2 O s + 5 0.672559 1 Zn s 4 0.559409 1 Zn s + 3 -0.554803 1 Zn s 76 -0.536247 4 O d 0 + 90 -0.536247 5 O d 0 67 -0.352869 4 O s + 81 -0.352869 5 O s 95 -0.346481 6 O s + 109 -0.346481 7 O s 2 0.337928 1 Zn s - Vector 84 Occ=0.000000D+00 E= 2.554234D+00 - MO Center= 7.1D-07, 2.8D-05, -1.2D-03, r^2= 4.7D+00 + Vector 84 Occ=0.000000D+00 E=-1.940289D+00 + MO Center= 8.1D-10, -1.4D-09, 5.4D-09, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.653101 6 O d -1 112 0.653530 7 O d -1 - 70 -0.259986 4 O d -1 84 -0.259959 5 O d -1 - 42 0.070168 2 O d -1 56 0.070166 3 O d -1 - 21 0.051817 1 Zn d -1 16 -0.027039 1 Zn d -1 + 35 0.519395 1 Zn d 1 77 0.418367 4 O d 1 + 91 0.418367 5 O d 1 49 0.415237 2 O d 1 + 63 0.415237 3 O d 1 105 -0.376052 6 O d 1 + 119 -0.376052 7 O d 1 45 0.124929 2 O pz + 59 -0.124929 3 O pz 71 -0.118071 4 O px - Vector 85 Occ=0.000000D+00 E= 2.554234D+00 - MO Center= 9.3D-06, 2.2D-06, -1.2D-03, r^2= 4.7D+00 + Vector 85 Occ=0.000000D+00 E=-1.933218D+00 + MO Center= -6.9D-10, 2.2D-09, 2.6D-08, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.653104 6 O d 1 114 0.653533 7 O d 1 - 44 -0.259962 2 O d 1 58 -0.259953 3 O d 1 - 72 0.070201 4 O d 1 86 0.070194 5 O d 1 - 23 0.051821 1 Zn d 1 18 -0.027041 1 Zn d 1 + 18 0.836039 1 Zn pz 76 0.574186 4 O d 0 + 90 -0.574186 5 O d 0 67 0.381074 4 O s + 81 -0.381074 5 O s 73 0.328820 4 O pz + 87 0.328820 5 O pz 49 -0.321843 2 O d 1 + 63 0.321843 3 O d 1 15 -0.246126 1 Zn pz - Vector 86 Occ=0.000000D+00 E= 2.558361D+00 - MO Center= -4.1D-06, -1.2D-05, 6.6D-05, r^2= 4.6D+00 + Vector 86 Occ=0.000000D+00 E=-1.931041D+00 + MO Center= 1.0D-07, 2.3D-09, -4.5D-09, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.537832 6 O d 0 113 -0.537801 7 O d 0 - 44 -0.324460 2 O d 1 58 0.324463 3 O d 1 - 70 0.324524 4 O d -1 84 -0.324533 5 O d -1 - 14 -0.093498 1 Zn pz 90 0.083750 6 O s - 104 -0.083731 7 O s 96 -0.066406 6 O pz + 16 0.822891 1 Zn px 50 -0.498164 2 O d 2 + 64 0.498164 3 O d 2 39 -0.376492 2 O s + 53 0.376492 3 O s 77 0.329081 4 O d 1 + 91 -0.329081 5 O d 1 43 0.325970 2 O px + 57 0.325970 3 O px 48 0.281020 2 O d 0 - Vector 87 Occ=0.000000D+00 E= 2.564075D+00 - MO Center= 1.3D-06, 3.8D-06, -6.6D-02, r^2= 4.8D+00 + Vector 87 Occ=0.000000D+00 E=-1.930740D+00 + MO Center= -1.0D-07, -4.7D-11, -4.4D-08, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 -0.714949 7 O d -2 97 0.692751 6 O d -2 - 42 0.047249 2 O d -1 56 -0.047243 3 O d -1 - 72 -0.047325 4 O d 1 86 0.047305 5 O d 1 + 50 0.455227 2 O d 2 64 0.455227 3 O d 2 + 76 -0.412613 4 O d 0 90 -0.412613 5 O d 0 + 48 -0.301519 2 O d 0 62 -0.301519 3 O d 0 + 29 0.197390 1 Zn d 0 40 0.196315 2 O px + 54 -0.196315 3 O px 43 -0.185676 2 O px - Vector 88 Occ=0.000000D+00 E= 2.564119D+00 - MO Center= -7.1D-08, -2.1D-07, 6.6D-02, r^2= 4.8D+00 + Vector 88 Occ=0.000000D+00 E=-1.921467D+00 + MO Center= -2.1D-11, -1.8D-09, 4.4D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.715440 6 O d -2 111 0.693259 7 O d -2 - 41 0.043312 2 O d -2 55 0.043312 3 O d -2 - 69 0.043306 4 O d -2 83 0.043307 5 O d -2 + 33 0.670187 1 Zn d -1 75 0.506084 4 O d -1 + 89 0.506084 5 O d -1 103 0.413880 6 O d -1 + 117 0.413880 7 O d -1 101 -0.324578 6 O pz + 115 0.324578 7 O pz 47 -0.210244 2 O d -1 + 61 -0.210244 3 O d -1 98 0.166313 6 O pz - Vector 89 Occ=0.000000D+00 E= 2.565340D+00 - MO Center= 1.5D-08, 4.3D-08, -1.8D-02, r^2= 4.8D+00 + Vector 89 Occ=0.000000D+00 E=-1.919648D+00 + MO Center= 6.0D-10, -1.9D-09, -1.4D-10, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 -0.709352 7 O d 2 101 0.703190 6 O d 2 + 32 0.675643 1 Zn d -2 46 0.505875 2 O d -2 + 60 0.505875 3 O d -2 102 0.416367 6 O d -2 + 116 0.416367 7 O d -2 99 -0.324617 6 O px + 113 0.324617 7 O px 74 -0.207556 4 O d -2 + 88 -0.207556 5 O d -2 96 0.166251 6 O px - Vector 90 Occ=0.000000D+00 E= 2.565494D+00 - MO Center= 1.0D-07, 3.1D-07, 1.8D-02, r^2= 4.8D+00 + Vector 90 Occ=0.000000D+00 E=-1.904844D+00 + MO Center= -5.9D-11, 2.1D-08, -4.0D-10, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.708468 6 O d 2 115 0.702301 7 O d 2 - 43 -0.033146 2 O d 0 57 -0.033145 3 O d 0 - 71 0.033166 4 O d 0 85 0.033163 5 O d 0 + 106 0.547551 6 O d 2 120 0.547551 7 O d 2 + 36 -0.436448 1 Zn d 2 5 0.400010 1 Zn s + 95 -0.353742 6 O s 109 -0.353742 7 O s + 104 0.312634 6 O d 0 118 0.312634 7 O d 0 + 100 0.253973 6 O py 114 -0.253973 7 O py - Vector 91 Occ=0.000000D+00 E= 2.566916D+00 - MO Center= 1.0D-03, 3.2D-03, -9.0D-08, r^2= 4.4D+00 + Vector 91 Occ=0.000000D+00 E=-1.893875D+00 + MO Center= -3.9D-10, -2.0D-08, -2.9D-09, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.503393 4 O d 1 86 -0.501814 5 O d 1 - 42 0.497639 2 O d -1 56 -0.497127 3 O d -1 + 106 0.413462 6 O d 2 120 -0.413462 7 O d 2 + 17 0.401641 1 Zn py 75 -0.364613 4 O d -1 + 89 0.364613 5 O d -1 46 0.352443 2 O d -2 + 60 -0.352443 3 O d -2 104 0.236191 6 O d 0 + 118 -0.236191 7 O d 0 95 -0.213402 6 O s - Vector 92 Occ=0.000000D+00 E= 2.567309D+00 - MO Center= 9.3D-03, 3.0D-02, 2.2D-06, r^2= 4.4D+00 + Vector 92 Occ=0.000000D+00 E=-1.812196D+00 + MO Center= -3.6D-11, 5.9D-12, -2.5D-10, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.502675 2 O d -1 72 -0.502674 4 O d 1 - 56 -0.498026 3 O d -1 86 0.487504 5 O d 1 - 97 -0.066872 6 O d -2 111 0.066864 7 O d -2 + 75 0.417625 4 O d -1 89 -0.417625 5 O d -1 + 46 0.410910 2 O d -2 60 -0.410910 3 O d -2 + 72 -0.318002 4 O py 86 -0.318002 5 O py + 44 0.287231 2 O py 58 0.287231 3 O py + 104 0.083110 6 O d 0 118 -0.083110 7 O d 0 - Vector 93 Occ=0.000000D+00 E= 2.567354D+00 - MO Center= 1.2D-05, -3.3D-02, -1.8D-06, r^2= 4.4D+00 + Vector 93 Occ=0.000000D+00 E=-1.807331D+00 + MO Center= -4.1D-11, -1.7D-11, 2.0D-09, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.706720 5 O d 1 72 0.694870 4 O d 1 - 44 0.084077 2 O d 1 58 0.084074 3 O d 1 - 100 -0.041677 6 O d 1 114 -0.041687 7 O d 1 + 77 0.502499 4 O d 1 91 -0.502499 5 O d 1 + 71 0.495312 4 O px 85 0.495312 5 O px + 16 -0.410415 1 Zn px 50 0.165969 2 O d 2 + 64 -0.165969 3 O d 2 48 -0.150718 2 O d 0 + 62 0.150718 3 O d 0 13 0.119677 1 Zn px - Vector 94 Occ=0.000000D+00 E= 2.567358D+00 - MO Center= -1.0D-02, -2.4D-06, -1.7D-06, r^2= 4.4D+00 + Vector 94 Occ=0.000000D+00 E=-1.804871D+00 + MO Center= 2.9D-10, -1.4D-11, -2.2D-10, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.702678 3 O d -1 42 0.698992 2 O d -1 - 70 0.084078 4 O d -1 84 0.084076 5 O d -1 - 98 -0.041647 6 O d -1 112 -0.041656 7 O d -1 + 49 -0.508160 2 O d 1 63 0.508160 3 O d 1 + 45 0.492769 2 O pz 59 0.492769 3 O pz + 18 -0.397401 1 Zn pz 76 -0.209216 4 O d 0 + 90 0.209216 5 O d 0 15 0.115971 1 Zn pz + 42 -0.115963 2 O pz 56 -0.115963 3 O pz - Vector 95 Occ=0.000000D+00 E= 2.569179D+00 - MO Center= 2.6D-05, 8.0D-05, 7.1D-06, r^2= 4.4D+00 + Vector 95 Occ=0.000000D+00 E=-1.785886D+00 + MO Center= 4.1D-11, -1.4D-09, 2.6D-10, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.412212 2 O d 0 57 0.412197 3 O d 0 - 71 -0.413088 4 O d 0 85 -0.413042 5 O d 0 - 45 0.279674 2 O d 2 59 0.279672 3 O d 2 - 73 0.280279 4 O d 2 87 0.280275 5 O d 2 - 24 -0.064208 1 Zn d 2 101 0.044416 6 O d 2 + 17 0.607201 1 Zn py 106 0.393314 6 O d 2 + 120 -0.393314 7 O d 2 44 -0.387228 2 O py + 58 -0.387228 3 O py 72 -0.362968 4 O py + 86 -0.362968 5 O py 46 -0.243782 2 O d -2 + 60 0.243782 3 O d -2 104 0.223655 6 O d 0 - Vector 96 Occ=0.000000D+00 E= 2.571114D+00 - MO Center= 3.2D-05, 9.8D-05, -4.2D-06, r^2= 4.4D+00 + Vector 96 Occ=0.000000D+00 E=-1.732253D+00 + MO Center= -4.2D-10, -2.0D-12, -2.9D-09, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.408608 2 O d 0 57 0.408590 3 O d 0 - 71 0.407755 4 O d 0 85 0.407700 5 O d 0 - 45 0.286967 2 O d 2 59 0.286965 3 O d 2 - 73 -0.286379 4 O d 2 87 -0.286372 5 O d 2 - 4 -0.155097 1 Zn s 34 0.067927 2 O s + 71 0.418934 4 O px 85 -0.418934 5 O px + 45 0.410287 2 O pz 59 -0.410287 3 O pz + 49 -0.368263 2 O d 1 63 -0.368263 3 O d 1 + 77 0.362929 4 O d 1 91 0.362929 5 O d 1 + 68 -0.117661 4 O px 82 0.117661 5 O px - Vector 97 Occ=0.000000D+00 E= 2.578241D+00 - MO Center= 4.2D-06, 1.3D-05, 1.8D-07, r^2= 4.4D+00 + Vector 97 Occ=0.000000D+00 E=-1.728935D+00 + MO Center= -2.2D-12, 8.4D-09, -1.8D-11, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.499451 2 O d 1 58 -0.499449 3 O d 1 - 70 0.499415 4 O d -1 84 -0.499409 5 O d -1 - 101 -0.032944 6 O d 2 115 0.032942 7 O d 2 + 102 0.564030 6 O d -2 116 -0.564030 7 O d -2 + 99 0.439429 6 O px 113 0.439429 7 O px + 16 -0.263170 1 Zn px 19 0.123888 1 Zn px + 50 0.119908 2 O d 2 64 -0.119908 3 O d 2 + 96 -0.094194 6 O px 110 -0.094194 7 O px - Vector 98 Occ=0.000000D+00 E= 2.580366D+00 - MO Center= 3.8D-07, -2.0D-04, -8.2D-05, r^2= 4.4D+00 + Vector 98 Occ=0.000000D+00 E=-1.728901D+00 + MO Center= -4.1D-12, 8.7D-09, -3.9D-11, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.624579 4 O d 0 85 -0.624646 5 O d 0 - 98 -0.221018 6 O d -1 112 0.221108 7 O d -1 - 41 -0.188282 2 O d -2 55 0.188281 3 O d -2 - 73 -0.159464 4 O d 2 87 0.159512 5 O d 2 - 13 -0.095369 1 Zn py 62 0.044574 4 O s + 103 0.564552 6 O d -1 117 -0.564552 7 O d -1 + 101 0.439127 6 O pz 115 0.439127 7 O pz + 18 -0.260975 1 Zn pz 21 0.123746 1 Zn pz + 76 -0.119335 4 O d 0 90 0.119335 5 O d 0 + 98 -0.094004 6 O pz 112 -0.094004 7 O pz - Vector 99 Occ=0.000000D+00 E= 2.580369D+00 - MO Center= -6.6D-05, 1.2D-06, -8.2D-05, r^2= 4.4D+00 + Vector 99 Occ=0.000000D+00 E=-1.697297D+00 + MO Center= -4.6D-13, -8.9D-09, -1.4D-09, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.624601 2 O d 0 57 -0.624623 3 O d 0 - 100 0.221016 6 O d 1 114 -0.221105 7 O d 1 - 69 -0.188268 4 O d -2 83 0.188266 5 O d -2 - 45 0.159501 2 O d 2 59 -0.159516 3 O d 2 - 12 -0.095378 1 Zn px 34 0.044582 2 O s + 72 0.467565 4 O py 86 -0.467565 5 O py + 103 0.464658 6 O d -1 117 0.464658 7 O d -1 + 101 0.291674 6 O pz 115 -0.291674 7 O pz + 75 -0.287642 4 O d -1 89 -0.287642 5 O d -1 + 33 0.218242 1 Zn d -1 69 -0.134127 4 O py - Vector 100 Occ=0.000000D+00 E= 2.609199D+00 - MO Center= -4.7D-06, -1.4D-05, 4.5D-07, r^2= 4.3D+00 + Vector 100 Occ=0.000000D+00 E=-1.696307D+00 + MO Center= -2.1D-10, -8.7D-09, -3.4D-12, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.492880 2 O d -2 55 0.492883 3 O d -2 - 69 0.492851 4 O d -2 83 0.492858 5 O d -2 - 20 0.271369 1 Zn d -2 15 -0.135482 1 Zn d -2 - 97 -0.061133 6 O d -2 111 -0.061131 7 O d -2 - 39 -0.025085 2 O py 53 0.025085 3 O py + 44 0.463493 2 O py 58 -0.463493 3 O py + 102 -0.462752 6 O d -2 116 -0.462752 7 O d -2 + 99 -0.296469 6 O px 113 0.296469 7 O px + 46 0.290389 2 O d -2 60 0.290389 3 O d -2 + 32 -0.209138 1 Zn d -2 41 -0.132743 2 O py - Vector 101 Occ=0.000000D+00 E= 2.629529D+00 - MO Center= -1.1D-07, -2.5D-05, -3.2D-05, r^2= 4.4D+00 + Vector 101 Occ=0.000000D+00 E=-1.626316D+00 + MO Center= -2.7D-11, -1.3D-10, -2.1D-10, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.648450 4 O d -1 84 0.648459 5 O d -1 - 98 0.261702 6 O d -1 112 0.261732 7 O d -1 - 21 0.225158 1 Zn d -1 16 -0.112464 1 Zn d -1 - 42 -0.061836 2 O d -1 56 -0.061836 3 O d -1 - 68 -0.031719 4 O pz 82 0.031719 5 O pz + 36 2.675843 1 Zn d 2 95 2.292704 6 O s + 109 2.292704 7 O s 34 1.516840 1 Zn d 0 + 39 -1.031943 2 O s 53 -1.031943 3 O s + 67 -1.001261 4 O s 81 -1.001261 5 O s + 94 -0.699344 6 O s 108 -0.699344 7 O s - Vector 102 Occ=0.000000D+00 E= 2.629533D+00 - MO Center= -8.2D-06, -3.4D-07, -3.2D-05, r^2= 4.4D+00 + Vector 102 Occ=0.000000D+00 E=-1.569667D+00 + MO Center= -2.7D-11, -3.2D-10, -1.4D-10, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.648458 2 O d 1 58 0.648462 3 O d 1 - 100 0.261690 6 O d 1 114 0.261720 7 O d 1 - 23 0.225157 1 Zn d 1 18 -0.112463 1 Zn d 1 - 72 -0.061827 4 O d 1 86 -0.061829 5 O d 1 - 40 0.031719 2 O pz 54 -0.031719 3 O pz + 34 2.779390 1 Zn d 0 67 -2.012424 4 O s + 81 -2.012424 5 O s 39 1.995882 2 O s + 53 1.995882 3 O s 36 -1.578731 1 Zn d 2 + 66 0.554263 4 O s 80 0.554263 5 O s + 38 -0.549885 2 O s 52 -0.549885 3 O s - Vector 103 Occ=0.000000D+00 E= 2.713876D+00 - MO Center= 6.3D-07, 1.9D-06, 2.7D-05, r^2= 4.4D+00 + Vector 103 Occ=0.000000D+00 E=-1.458349D+00 + MO Center= -4.2D-12, -3.0D-10, -1.8D-10, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.936552 1 Zn s 99 -0.577220 6 O d 0 - 113 -0.577209 7 O d 0 90 -0.310045 6 O s - 104 -0.310008 7 O s 96 0.255018 6 O pz - 110 -0.254992 7 O pz 34 -0.244090 2 O s - 48 -0.244089 3 O s 62 -0.244094 4 O s + 33 1.535497 1 Zn d -1 101 -0.944330 6 O pz + 115 0.944330 7 O pz 72 0.929761 4 O py + 86 -0.929761 5 O py 98 0.274596 6 O pz + 112 -0.274596 7 O pz 69 -0.254146 4 O py + 83 0.254146 5 O py 28 -0.180741 1 Zn d -1 - Vector 104 Occ=0.000000D+00 E= 2.785920D+00 - MO Center= -1.5D-06, -4.5D-06, -6.2D-05, r^2= 4.4D+00 + Vector 104 Occ=0.000000D+00 E=-1.458105D+00 + MO Center= -2.6D-11, -2.9D-10, -3.1D-11, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.814079 1 Zn pz 90 -0.503225 6 O s - 104 0.503244 7 O s 99 -0.468739 6 O d 0 - 113 0.468773 7 O d 0 44 -0.386873 2 O d 1 - 58 0.386874 3 O d 1 70 0.386865 4 O d -1 - 84 -0.386868 5 O d -1 96 0.357266 6 O pz + 32 1.535577 1 Zn d -2 99 -0.942895 6 O px + 113 0.942895 7 O px 44 -0.931715 2 O py + 58 0.931715 3 O py 96 0.274109 6 O px + 110 -0.274109 7 O px 41 0.254802 2 O py + 55 -0.254802 3 O py 27 -0.180682 1 Zn d -2 - Vector 105 Occ=0.000000D+00 E= 2.800147D+00 - MO Center= -8.4D-07, 4.6D-06, -2.2D-05, r^2= 4.2D+00 + Vector 105 Occ=0.000000D+00 E=-1.450366D+00 + MO Center= -2.3D-11, -5.1D-11, -1.7D-10, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.008011 1 Zn py 62 -0.668513 4 O s - 76 0.668512 5 O s 67 0.447900 4 O py - 81 0.447899 5 O py 73 0.441488 4 O d 2 - 87 -0.441486 5 O d 2 41 0.337996 2 O d -2 - 55 -0.337997 3 O d -2 71 0.325955 4 O d 0 + 35 1.664153 1 Zn d 1 45 0.973048 2 O pz + 59 -0.973048 3 O pz 71 -0.969894 4 O px + 85 0.969894 5 O px 42 -0.262778 2 O pz + 56 0.262778 3 O pz 68 0.261692 4 O px + 82 -0.261692 5 O px 105 -0.206290 6 O d 1 - Vector 106 Occ=0.000000D+00 E= 2.800148D+00 - MO Center= 1.5D-06, -2.5D-06, -2.2D-05, r^2= 4.2D+00 + Vector 106 Occ=0.000000D+00 E=-1.219305D+00 + MO Center= 2.8D-11, 1.2D-10, 1.2D-10, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.008011 1 Zn px 34 -0.668513 2 O s - 48 0.668512 3 O s 38 0.447900 2 O px - 52 0.447900 3 O px 45 -0.441491 2 O d 2 - 59 0.441491 3 O d 2 69 0.337989 4 O d -2 - 83 -0.337991 5 O d -2 43 0.325959 2 O d 0 + 5 3.581798 1 Zn s 39 -1.355555 2 O s + 53 -1.355555 3 O s 67 -1.350669 4 O s + 81 -1.350669 5 O s 4 -0.963708 1 Zn s + 95 -0.687067 6 O s 109 -0.687067 7 O s + 38 0.535506 2 O s 52 0.535506 3 O s - Vector 107 Occ=0.000000D+00 E= 2.898986D+00 - MO Center= -1.8D-06, -5.5D-06, -3.0D-05, r^2= 3.9D+00 + Vector 107 Occ=0.000000D+00 E=-4.799633D-01 + MO Center= -4.4D-12, -1.4D-10, -3.9D-11, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.656685 1 Zn d 0 4 -0.520928 1 Zn s - 99 -0.372860 6 O d 0 113 -0.372880 7 O d 0 - 45 0.336515 2 O d 2 59 0.336516 3 O d 2 - 73 -0.336526 4 O d 2 87 -0.336529 5 O d 2 - 34 0.279567 2 O s 48 0.279569 3 O s + 20 1.886634 1 Zn py 95 -1.100985 6 O s + 109 1.100985 7 O s 94 0.425014 6 O s + 108 -0.425014 7 O s 44 -0.415591 2 O py + 58 -0.415591 3 O py 72 -0.415433 4 O py + 86 -0.415433 5 O py 41 0.118870 2 O py - Vector 108 Occ=0.000000D+00 E= 2.994507D+00 - MO Center= -1.4D-06, -4.2D-06, -3.6D-08, r^2= 3.7D+00 + Vector 108 Occ=0.000000D+00 E=-4.060040D-01 + MO Center= -2.9D-12, -3.7D-11, -1.1D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.762182 1 Zn d 2 45 -0.394718 2 O d 2 - 59 -0.394719 3 O d 2 73 -0.394705 4 O d 2 - 87 -0.394707 5 O d 2 19 -0.303163 1 Zn d 2 - 34 -0.275131 2 O s 48 -0.275131 3 O s - 62 0.275120 4 O s 76 0.275122 5 O s + 21 1.872879 1 Zn pz 67 1.098626 4 O s + 81 -1.098626 5 O s 66 -0.421416 4 O s + 80 0.421416 5 O s 101 -0.407649 6 O pz + 115 -0.407649 7 O pz 45 -0.399285 2 O pz + 59 -0.399285 3 O pz 98 0.120799 6 O pz - Vector 109 Occ=0.000000D+00 E= 6.465796D+00 - MO Center= -6.5D-10, -2.0D-09, 1.2D-08, r^2= 2.4D-01 + Vector 109 Occ=0.000000D+00 E=-4.057017D-01 + MO Center= -2.0D-11, -3.9D-11, -3.8D-11, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.000053 1 Zn f 2 + 19 1.873075 1 Zn px 39 -1.098992 2 O s + 53 1.098992 3 O s 38 0.421740 2 O s + 52 -0.421740 3 O s 99 -0.407533 6 O px + 113 -0.407533 7 O px 71 -0.399032 4 O px + 85 -0.399032 5 O px 16 -0.120250 1 Zn px - Vector 110 Occ=0.000000D+00 E= 6.468260D+00 - MO Center= -5.9D-10, -1.8D-09, 1.3D-08, r^2= 2.4D-01 + Vector 110 Occ=0.000000D+00 E=-2.113444D-01 + MO Center= 2.0D-12, 7.3D-09, 4.6D-11, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.000000 1 Zn f -2 + 100 0.760182 6 O py 114 -0.760182 7 O py + 95 0.438902 6 O s 109 0.438902 7 O s + 94 -0.410472 6 O s 108 -0.410472 7 O s + 4 0.325591 1 Zn s 97 -0.287450 6 O py + 111 0.287450 7 O py 3 -0.177698 1 Zn s - Vector 111 Occ=0.000000D+00 E= 6.471511D+00 - MO Center= -5.9D-10, -1.9D-09, 2.1D-08, r^2= 2.4D-01 + Vector 111 Occ=0.000000D+00 E=-1.654370D-01 + MO Center= -9.8D-13, -7.2D-09, -5.3D-12, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.794565 1 Zn f -1 25 -0.606898 1 Zn f -3 + 100 0.861509 6 O py 114 0.861509 7 O py + 17 0.700903 1 Zn py 95 0.551809 6 O s + 109 -0.551809 7 O s 94 -0.455763 6 O s + 108 0.455763 7 O s 20 -0.350423 1 Zn py + 97 -0.304474 6 O py 111 -0.304474 7 O py - Vector 112 Occ=0.000000D+00 E= 6.471511D+00 - MO Center= -6.9D-10, -2.0D-09, 2.1D-08, r^2= 2.4D-01 + Vector 112 Occ=0.000000D+00 E=-8.095693D-02 + MO Center= 3.0D-10, -3.7D-12, 2.4D-09, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.794563 1 Zn f 1 31 0.606900 1 Zn f 3 + 73 0.574515 4 O pz 87 -0.574515 5 O pz + 43 0.560487 2 O px 57 -0.560487 3 O px + 67 -0.285561 4 O s 81 -0.285561 5 O s + 39 0.279306 2 O s 53 0.279306 3 O s + 66 0.275551 4 O s 80 0.275551 5 O s - Vector 113 Occ=0.000000D+00 E= 6.484512D+00 - MO Center= -3.6D-10, -1.1D-09, 4.8D-08, r^2= 2.5D-01 + Vector 113 Occ=0.000000D+00 E=-2.318020D-02 + MO Center= -9.7D-13, -4.4D-12, 5.0D-09, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.000368 1 Zn f 0 14 0.093488 1 Zn pz - 90 -0.076082 6 O s 104 0.076082 7 O s - 96 0.061856 6 O pz 110 0.061856 7 O pz - 89 0.043235 6 O s 103 -0.043235 7 O s + 73 0.934651 4 O pz 87 0.934651 5 O pz + 18 0.836047 1 Zn pz 67 -0.424296 4 O s + 81 0.424296 5 O s 66 0.406333 4 O s + 80 -0.406333 5 O s 21 -0.339211 1 Zn pz + 70 -0.313290 4 O pz 84 -0.313290 5 O pz - Vector 114 Occ=0.000000D+00 E= 6.490470D+00 - MO Center= -3.6D-10, -5.4D-09, 1.1D-08, r^2= 2.6D-01 + Vector 114 Occ=0.000000D+00 E=-2.117387D-02 + MO Center= 1.1D-09, -4.5D-12, -4.9D-12, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.795148 1 Zn f -3 27 0.607337 1 Zn f -1 - 13 -0.155044 1 Zn py 62 0.120676 4 O s - 76 -0.120676 5 O s 67 -0.089432 4 O py - 81 -0.089432 5 O py 61 -0.061160 4 O s - 75 0.061160 5 O s 64 0.025462 4 O py + 43 0.934602 2 O px 57 0.934602 3 O px + 16 0.835548 1 Zn px 39 0.423942 2 O s + 53 -0.423942 3 O s 38 -0.406182 2 O s + 52 0.406182 3 O s 19 -0.338361 1 Zn px + 40 -0.313331 2 O px 54 -0.313331 3 O px - Vector 115 Occ=0.000000D+00 E= 6.490470D+00 - MO Center= -1.8D-09, -1.1D-09, 1.1D-08, r^2= 2.6D-01 + Vector 115 Occ=0.000000D+00 E= 7.969550D-03 + MO Center= -1.4D-09, -1.3D-10, -7.4D-09, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.795145 1 Zn f 3 29 -0.607340 1 Zn f 1 - 12 -0.155044 1 Zn px 34 0.120676 2 O s - 48 -0.120676 3 O s 38 -0.089432 2 O px - 52 -0.089432 3 O px 33 -0.061160 2 O s - 47 0.061160 3 O s 35 0.025462 2 O px + 4 1.127868 1 Zn s 43 0.638069 2 O px + 57 -0.638069 3 O px 73 -0.624914 4 O pz + 87 0.624914 5 O pz 3 -0.538458 1 Zn s + 2 0.301116 1 Zn s 38 -0.267725 2 O s + 39 0.267590 2 O s 52 -0.267725 3 O s + + Vector 116 Occ=0.000000D+00 E= 9.259823D-01 + MO Center= -6.7D-13, -9.5D-12, -1.1D-11, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.419248 1 Zn s 5 1.407959 1 Zn s + 4 -0.470526 1 Zn s 39 -0.123757 2 O s + 53 -0.123757 3 O s 67 -0.123692 4 O s + 81 -0.123692 5 O s 95 -0.088439 6 O s + 109 -0.088439 7 O s 3 0.068915 1 Zn s + + Vector 117 Occ=0.000000D+00 E= 5.049132D+01 + MO Center= 1.9D-12, -4.5D-14, -3.9D-14, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.158226 1 Zn px 10 0.674284 1 Zn px + 13 -0.413647 1 Zn px 16 0.254816 1 Zn px + 39 -0.092839 2 O s 53 0.092839 3 O s + 43 0.059196 2 O px 57 0.059196 3 O px + 71 -0.026277 4 O px 85 -0.026277 5 O px + + Vector 118 Occ=0.000000D+00 E= 5.055147D+01 + MO Center= -3.9D-14, -2.5D-14, 1.1D-11, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.158125 1 Zn pz 12 0.673050 1 Zn pz + 15 -0.412835 1 Zn pz 18 0.254313 1 Zn pz + 67 0.092652 4 O s 81 -0.092652 5 O s + 73 0.059076 4 O pz 87 0.059076 5 O pz + 45 -0.026226 2 O pz 59 -0.026226 3 O pz + + Vector 119 Occ=0.000000D+00 E= 5.056714D+01 + MO Center= -4.2D-14, 1.1D-11, -2.4D-14, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.158327 1 Zn py 11 0.674363 1 Zn py + 14 -0.415030 1 Zn py 17 0.243521 1 Zn py + 95 -0.086778 6 O s 109 0.086778 7 O s + 100 0.060435 6 O py 114 0.060435 7 O py + 94 0.028805 6 O s 108 -0.028805 7 O s + + Vector 120 Occ=0.000000D+00 E= 7.020893D+01 + MO Center= -2.4D-12, -1.1D-11, -1.1D-11, r^2= 5.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.507676 1 Zn s 2 1.414468 1 Zn s + 3 -0.928413 1 Zn s 4 0.421309 1 Zn s + 39 -0.096344 2 O s 53 -0.096344 3 O s + 67 -0.096456 4 O s 81 -0.096456 5 O s + 43 0.066018 2 O px 57 -0.066018 3 O px alpha - beta orbital overlaps @@ -5180,68 +5401,69 @@ In dft_zora_EPR:: slc_spinpolAO= 0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000 + beta 1 2 3 4 5 6 7 9 10 8 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 15 13 14 21 20 16 17 18 - overlap 1.000 1.000 1.000 1.000 1.000 0.924 0.999 0.925 1.000 1.000 + beta 14 15 12 13 11 16 18 19 17 20 + overlap 0.993 1.000 1.000 1.000 0.992 1.000 1.000 1.000 1.000 0.997 alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 26 23 24 25 22 34 40 41 37 - overlap 0.999 0.962 0.974 0.974 0.993 1.000 0.963 0.961 0.961 0.724 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 36 27 42 39 43 44 38 29 28 30 - overlap 0.724 0.743 0.967 0.767 0.749 0.749 1.000 0.747 0.747 0.990 + beta 31 32 34 33 35 36 37 38 39 41 + overlap 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 41 42 43 44 45 46 47 48 49 50 - beta 35 33 32 31 45 46 47 48 49 51 - overlap 1.000 0.771 0.772 0.999 0.994 0.994 0.995 0.994 0.994 0.991 + beta 40 42 43 44 45 46 47 48 49 50 + overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 54 53 50 61 60 55 56 57 62 - overlap 0.991 0.999 0.990 0.996 0.744 0.744 1.000 0.990 0.990 1.000 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 61 62 63 64 65 66 67 68 69 70 - beta 63 64 58 59 67 68 65 69 66 70 - overlap 0.999 0.936 0.754 0.754 0.993 0.993 0.939 1.000 0.999 0.999 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 - beta 73 71 72 74 75 76 78 77 87 88 - overlap 0.992 1.000 1.000 0.999 0.999 0.999 0.994 1.000 0.992 0.994 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 81 82 83 84 85 86 87 88 89 90 - beta 89 90 84 85 82 83 86 97 98 99 - overlap 0.995 0.995 0.974 0.974 0.919 0.919 0.983 0.999 0.853 0.853 + beta 81 82 83 84 85 87 86 88 89 90 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 - beta 93 94 92 91 96 95 81 101 102 80 - overlap 0.987 0.987 0.995 1.000 0.933 0.992 1.000 0.963 0.963 0.921 + beta 91 92 93 94 95 96 98 97 99 100 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 101 102 103 104 105 106 107 108 109 110 - beta 79 103 100 104 105 106 107 108 111 112 - overlap 0.921 0.910 0.997 0.983 0.966 0.966 0.963 0.994 0.987 0.987 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - alpha 111 112 113 114 115 - beta 110 109 113 114 115 - overlap 1.000 1.000 1.000 0.987 0.987 + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 116 118 119 117 120 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + -------------------------- Expectation value of S2: -------------------------- - = 6.0398 (Exact = 2.0000) + = 2.0019 (Exact = 2.0000) center of mass @@ -5251,26 +5473,26 @@ In dft_zora_EPR:: slc_spinpolAO= 0 moments of inertia (a.u.) ------------------ 960.739095236686 0.000000000000 0.000000000000 - 0.000000000000 960.739095236686 0.000000000000 - 0.000000000000 0.000000000000 913.901636372590 + 0.000000000000 913.901636372590 0.000000000000 + 0.000000000000 0.000000000000 960.739095236686 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -40.000000 -38.000000 78.000000 + 0 0 0 0 50.000000 -10.000000 -8.000000 68.000000 - 1 1 0 0 -0.000028 -0.000015 -0.000012 0.000000 - 1 0 1 0 -0.000083 -0.000045 -0.000038 0.000000 - 1 0 0 1 0.000351 -0.000001 0.000352 0.000000 + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -37.287883 -125.952814 -139.883185 228.548116 - 2 1 1 0 0.000000 0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -37.290171 -125.953693 -139.884594 228.548116 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -28.955958 -172.892932 -108.037324 251.974298 + 2 2 0 0 170.303373 -29.199826 -29.044916 228.548116 + 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000009 0.000001 -0.000009 0.000000 + 2 0 2 0 188.036124 -32.138106 -31.800068 251.974298 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 170.467364 -29.209395 -28.871357 228.548116 ZORA NMR Hyperfine @@ -5282,91 +5504,87 @@ In dft_zora_EPR:: slc_spinpolAO= 0 nat_slc= 1 In hnd_hyperfine_zora:: atomnr( 1)= 1 -(con,gnu,isonr,const_hfine)( 1, 1)=( 95.52131600, 0.35019160, 67, 33.45076249) +(con,gnu,isonr,const_hfine)( 1, 1)=( 95.52131600, -0.37636286, 43, -35.95067541) - Read ZORA NMR data from ./zno_g.zora_nmrhyp + Read ZORA NMR data from ./dft_zorahyperf_zno6bq.zora_nmrhyp NWChem CPHF Module ------------------ scftype = UHF - nalpha = 40 - nbeta = 38 - variables = 5926 + nalpha = 10 + nbeta = 8 + variables = 1996 # of vectors = 3 tolerance = 0.10D-03 level shift = 0.00D+00 max iterations = 50 max subspace = 30 - SCF residual: 1.427161221453796E-004 + SCF residual: 1.130342802544259E-006 Iterative solution of linear equations - No. of variables 5926 + No. of variables 1996 No. of equations 3 Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 363.6 + Start time 10.3 iter nsub residual time ---- ------ -------- --------- - 1 3 1.24D-03 384.4 - 2 6 3.13D-04 405.3 - 3 9 4.86D-03 427.1 - 4 12 3.43D-04 448.1 - 5 15 5.12D-04 469.6 - 6 18 1.30D-04 491.9 - 7 21 8.45D-05 513.5 + 1 3 3.63D-03 11.3 + 2 6 4.80D-04 12.4 + 3 9 5.37D-06 13.5 - Wrote CPHF data to ./zno_g.zora_hypcphf + Wrote CPHF data to ./dft_zorahyperf_zno6bq.zora_hypcphf NATOMS= 1 -NW:(dia,par,dia+par)(1,1,1)=( 0.63507112 0.04086905 0.67594017 ) -NW:(dia,par,dia+par)(1,2,1)=( -0.00000000 -0.00000005 -0.00000005 ) -NW:(dia,par,dia+par)(1,3,1)=( 0.00000001 -0.00000000 0.00000001 ) -NW:(dia,par,dia+par)(2,1,1)=( -0.00000000 -0.00000005 -0.00000005 ) -NW:(dia,par,dia+par)(2,2,1)=( 0.63505744 0.04066359 0.67572104 ) -NW:(dia,par,dia+par)(2,3,1)=( -0.00000004 0.00000000 -0.00000004 ) -NW:(dia,par,dia+par)(3,1,1)=( 0.00000001 -0.00000000 0.00000001 ) -NW:(dia,par,dia+par)(3,2,1)=( -0.00000004 0.00000000 -0.00000004 ) -NW:(dia,par,dia+par)(3,3,1)=( 1.76562386 -0.05774072 1.70788314 ) +NW:(dia,par,dia+par)(1,1,1)=( -4.01458950 0.00000000 -4.01458950 ) +NW:(dia,par,dia+par)(1,2,1)=( -0.00000204 0.00000000 -0.00000204 ) +NW:(dia,par,dia+par)(1,3,1)=( -0.00032188 0.00000000 -0.00032188 ) +NW:(dia,par,dia+par)(2,1,1)=( -0.00000204 0.00000000 -0.00000204 ) +NW:(dia,par,dia+par)(2,2,1)=( 2.02347020 0.00000000 2.02347020 ) +NW:(dia,par,dia+par)(2,3,1)=( -0.00000000 0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(3,1,1)=( -0.00032188 0.00000000 -0.00032188 ) +NW:(dia,par,dia+par)(3,2,1)=( -0.00000000 0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(3,3,1)=( 2.02190636 0.00000000 2.02190636 ) Atom: 1 Zn ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ FC, SD terms: - isotropic A(au) 1.0119 A(MHz) 33.8494 - 0.6351 -0.0000 0.0000 21.2436 -0.0000 0.0000 - -0.0000 0.6351 -0.0000 -0.0000 21.2432 -0.0000 - 0.0000 -0.0000 1.7656 0.0000 -0.0000 59.0615 + isotropic A(au) 0.0103 A(MHz) -0.3689 + -4.0146 -0.0000 -0.0003 144.3272 0.0001 0.0116 + -0.0000 2.0235 -0.0000 0.0001 -72.7451 0.0000 + -0.0003 -0.0000 2.0219 0.0116 0.0000 -72.6889 PSO-Spin-Orbit terms: - isotropic A(au) 0.0079 A(MHz) 0.2653 - 0.0409 -0.0000 -0.0000 1.3671 -0.0000 -0.0000 - -0.0000 0.0407 0.0000 -0.0000 1.3602 0.0000 - -0.0000 0.0000 -0.0577 -0.0000 0.0000 -1.9315 + isotropic A(au) 0.0000 A(MHz) 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total hyperfine coupling tensor: - isotropic A(au) 1.0198 A(MHz) 34.1147 - 0.6759 -0.0000 0.0000 22.6107 -0.0000 0.0000 - -0.0000 0.6757 -0.0000 -0.0000 22.6034 -0.0000 - 0.0000 -0.0000 1.7079 0.0000 -0.0000 57.1300 + isotropic A(au) 0.0103 A(MHz) -0.3689 + -4.0146 -0.0000 -0.0003 144.3272 0.0001 0.0116 + -0.0000 2.0235 -0.0000 0.0001 -72.7451 0.0000 + -0.0003 -0.0000 2.0219 0.0116 0.0000 -72.6889 In principal axis representation: total span,skew and asymm span skew asymm span skew asymm - 1.0322 0.9996 0.0003 34.5266 33.4366 0.0107 + 6.0381 -0.9995 2.9984 -217.0723 35.9321 -107.7962 Principal Components and Axis System 1 2 3 1 2 3 - 0.6757 0.6759 1.7079 22.6034 22.6107 57.1300 + -4.0146 2.0219 2.0235 144.3272 -72.6889 -72.7451 -1 0.0002 1.0000 0.0000 -2 1.0000 -0.0002 -0.0000 -3 0.0000 -0.0000 1.0000 +1 1.0000 -0.0001 -0.0000 +2 0.0000 0.0000 1.0000 +3 0.0001 1.0000 -0.0000 @@ -5379,114 +5597,105 @@ NW:(dia,par,dia+par)(3,3,1)=( 1.76562386 -0.05774072 1.70788314 ) ----------------------- - Read ZORA NMR data from ./zno_g.zora_nmrgshift + Read ZORA NMR data from ./dft_zorahyperf_zno6bq.zora_nmrgshift - Read ZORA NMR data from ./zno_g.zora_nmrgshift_AB + Read ZORA NMR data from ./dft_zorahyperf_zno6bq.zora_nmrgshift_AB -nocc=( 40, 38) nclos=( 0, 0) nvirt=( 75, 77) scftyp=UHF) +nocc=( 10, 8) nclos=( 0, 0) nvirt=(110,112) scftyp=UHF) coeffpol= 2.00000000000000 NWChem CPHF Module ------------------ scftype = UHF - nalpha = 40 - nbeta = 38 - variables = 5926 + nalpha = 10 + nbeta = 8 + variables = 1996 # of vectors = 3 tolerance = 0.10D-03 level shift = 0.00D+00 max iterations = 50 max subspace = 30 - SCF residual: 1.427161221450604E-004 + SCF residual: 1.130342788798777E-006 Iterative solution of linear equations - No. of variables 5926 + No. of variables 1996 No. of equations 3 Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 615.2 + Start time 18.9 iter nsub residual time ---- ------ -------- --------- - 1 3 3.10D+00 641.4 - 2 6 4.73D+00 667.6 - 3 9 5.29D-01 694.5 - 4 12 5.06D-01 721.1 - 5 15 1.44D+00 747.9 - 6 18 1.12D-01 774.6 - 7 21 3.19D-02 801.7 - 8 24 8.01D-02 829.9 - 9 27 1.25D-02 856.8 - 10 30 1.96D-03 883.5 - 11 30 3.04D-04 910.7 - 12 30 1.23D-04 937.7 - 13 30 3.86D-05 966.5 + 1 3 1.75D+00 20.1 + 2 6 5.20D-02 21.4 + 3 9 2.08D-03 22.6 + 4 12 3.09D-05 23.9 - Wrote CPHF data to ./zno_g.zora_gshiftcphf + Wrote CPHF data to ./dft_zorahyperf_zno6bq.zora_gshiftcphf -NW-1:(dia,gauge,OO,OV,Totpar)(1,1)=( -24.805370 -0.001620 0.033915 -24.531585 -24.499290 ) -NW-1:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.000000 -0.000000 -0.000032 -0.001590 -0.001622 ) -NW-1:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.000000 -0.000000 0.000000 -0.000001 -0.000001 ) -NW-1:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 0.000000 0.000032 0.001707 0.001739 ) -NW-1:(dia,gauge,OO,OV,Totpar)(2,2)=( -24.805370 -0.001620 0.033930 -24.534216 -24.501906 ) -NW-1:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.000000 0.000000 0.000000 -0.000012 -0.000012 ) -NW-1:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.000000 0.000000 -0.000000 -0.000002 -0.000002 ) -NW-1:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 0.000000 0.000000 -0.000003 -0.000003 ) -NW-1:(dia,gauge,OO,OV,Totpar)(3,3)=( -24.920235 0.005830 0.131451 -27.757484 -27.620203 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,1)=( -24.818229 0.004539 0.118549 -40.546027 -40.422939 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 0.000000 -0.000003 -0.000045 -0.000048 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000000 -0.000000 -0.000000 0.000001 0.000001 ) -NW-2:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.000000 -0.000000 0.000003 -0.000259 -0.000256 ) -NW-2:(dia,gauge,OO,OV,Totpar)(2,2)=( -24.818231 0.004539 0.118561 -40.543160 -40.420061 ) -NW-2:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 0.000000 0.000000 0.000002 0.000002 ) -NW-2:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000000 -0.000000 -0.000000 0.000001 0.000001 ) -NW-2:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 0.000000 0.000000 -0.000006 -0.000006 ) -NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -24.752175 -0.003563 -0.550449 -28.969440 -29.523452 ) -NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( 0.012860 -0.006159 -0.084634 16.014442 15.923648 ) -NW-T:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 -0.000000 -0.000029 -0.001545 -0.001574 ) -NW-T:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.000000 0.000000 0.000000 -0.000002 -0.000002 ) -NW-T:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 0.000000 0.000029 0.001966 0.001996 ) -NW-T:(dia,gauge,OO,OV,Totpar)(2,2)=( 0.012861 -0.006159 -0.084631 16.008944 15.918155 ) -NW-T:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.000000 -0.000000 -0.000000 -0.000014 -0.000014 ) -NW-T:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.000000 0.000000 0.000000 -0.000004 -0.000004 ) -NW-T:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 -0.000000 -0.000000 0.000003 0.000003 ) -NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.168059 0.009393 0.681900 1.211956 1.903248 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,1)=( -2.392800 0.000002 -0.014143 -0.003287 -0.017428 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 0.000000 -0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000000 0.000000 -0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 0.000000 -0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,2)=( -2.400797 0.000004 -0.015729 -0.000547 -0.016271 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 -0.000000 -0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000000 0.000000 -0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 -0.000000 0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,3)=( -2.401785 0.000003 -0.013880 -0.006169 -0.020046 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,1)=( -2.733069 0.000002 -0.000000 -0.000015 -0.000013 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.000000 -0.000000 0.000000 0.000030 0.000030 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.000008 -0.000000 0.000000 0.004215 0.004215 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.000000 -0.000000 0.000000 0.000030 0.000030 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,2)=( -2.584137 0.000002 -0.000000 -89.002620 -89.002617 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 -0.000000 0.000000 0.000000 0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.000008 -0.000000 0.000000 0.004215 0.004215 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 -0.000000 -0.000000 0.000000 0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -2.584425 0.000001 -0.000000 -78.927578 -78.927577 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( 0.340269 -0.000000 -0.014143 -0.003271 -0.017415 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 0.000000 -0.000000 -0.000030 -0.000030 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000008 0.000000 -0.000000 -0.004215 -0.004215 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 0.000000 -0.000000 -0.000030 -0.000030 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,2)=( 0.183340 0.000002 -0.015729 89.002073 88.986346 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 0.000000 -0.000000 -0.000000 -0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000008 0.000000 -0.000000 -0.004215 -0.004215 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 0.000000 0.000000 -0.000000 -0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( 0.182640 0.000001 -0.013880 78.921409 78.907531 ) Diamagnetic - 0.0129 0.0000 -0.0000 - 0.0000 0.0129 0.0000 - -0.0000 0.0000 -0.1681 + 0.3403 0.0000 0.0000 + 0.0000 0.1833 -0.0000 + 0.0000 -0.0000 0.1826 Paramagnetic - 15.9236 0.0002 -0.0000 - 0.0002 15.9182 -0.0000 - -0.0000 -0.0000 1.9032 + -0.0174 -0.0000 -0.0042 + -0.0000 88.9863 -0.0000 + -0.0042 -0.0000 78.9075 Total g shift Tensor - 15.9365 0.0002 -0.0000 - 0.0002 15.9310 -0.0000 - -0.0000 -0.0000 1.7352 + 0.3229 -0.0000 -0.0042 + -0.0000 89.1697 -0.0000 + -0.0042 -0.0000 79.0902 - isotropic = 11.2009 - anisotropy = 7.1034 + isotropic = 56.1942 + anisotropy = 49.4632 Principal Components and Axis System 1 2 3 - 15.9365 15.9310 1.7352 + 89.1697 79.0902 0.3229 - 1 0.9993 -0.0383 0.0000 - 2 0.0383 0.9993 0.0000 - 3 -0.0000 -0.0000 1.0000 + 1 -0.0000 -0.0001 1.0000 + 2 1.0000 0.0000 0.0000 + 3 -0.0000 1.0000 0.0001 - Task times cpu: 905.5s wall: 945.4s + Task times cpu: 21.8s wall: 21.8s NWChem Input Module @@ -5498,30 +5707,6 @@ NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.168059 0.009393 0.681900 1 array 0 => double precision dft_zora_Hyperfine: g_AtNr(1,1), handle: -928 - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 3229 3228 8.04e+06 6.66e+04 1.84e+06 953 0 5537 -number of processes/call 1.01e+00 2.15e+00 1.06e+00 0.00e+00 0.00e+00 -bytes total: 3.44e+09 3.03e+08 2.46e+09 2.34e+04 0.00e+00 4.43e+04 -bytes remote: 1.25e+08 4.76e+07 5.84e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 9061696 bytes - -MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks -MA usage statistics: - - allocation statistics: - heap stack - ---- ----- - current number of blocks 0 0 - maximum number of blocks 34 73 - current total bytes 0 0 - maximum total bytes 14564312 24873784 - maximum total K-bytes 14565 24874 - maximum total M-bytes 15 25 CITATION @@ -5529,33 +5714,72 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, - M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, - R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 926.3s wall: 966.7s + Total times cpu: 24.2s wall: 24.2s +MA_summarize_allocated_blocks: starting scan ... +heap block 'gridpts', handle 120, address 0x1e588f28: + type of elements: double precision + number of elements: 56980741 + address of client space: 0x1e588f80 + index for client space: 14761061 + total number of bytes: 455846024 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 1 0 + maximum number of blocks 50 77 + current total bytes 455846024 0 + maximum total bytes 457995088 22520824 + maximum total K-bytes 457996 22521 + maximum total M-bytes 458 23 diff --git a/QA/tests/dft_napht_masvp/dft_napht_masvp.nw b/QA/tests/dft_napht_masvp/dft_napht_masvp.nw new file mode 100644 index 0000000000..57a8add461 --- /dev/null +++ b/QA/tests/dft_napht_masvp/dft_napht_masvp.nw @@ -0,0 +1,34 @@ + echo +start + title "naphthalene in ma-SVP basis set" + + geometry# units au + C 2.4044 0.7559 0.0000 + C 2.4328 -0.6584 0.0000 + C 1.2672 -1.3753 0.0000 + C 0.0142 -0.7050 0.0000 + C -0.0142 0.7048 0.0000 + C 1.2108 1.4252 0.0000 + C -1.2672 1.3754 0.0000 + C -2.4328 0.6585 0.0000 + C -2.4043 -0.7558 0.0000 + C -1.2108 -1.4254 0.0000 + H 3.3509 1.3062 0.0000 + H 3.4006 -1.1703 0.0000 + H 1.2810 -2.4710 0.0000 + H 1.1803 2.5206 0.0000 + H -1.2808 2.4710 0.0000 + H -3.4008 1.1701 0.0000 + H -3.3508 -1.3060 0.0000 + H -1.1805 -2.5207 0.0000 + end + + basis "ao basis" spherical + * library ma-svp + end + + dft + xc M06-2X + end + + task dft optimize diff --git a/QA/tests/dft_napht_masvp/dft_napht_masvp.out b/QA/tests/dft_napht_masvp/dft_napht_masvp.out new file mode 100644 index 0000000000..c4bed03a69 --- /dev/null +++ b/QA/tests/dft_napht_masvp/dft_napht_masvp.out @@ -0,0 +1,16841 @@ + argument 1 = /Users/edo/nwchem/nwchem-hwloc/QA/tests/dft_napht_masvp/dft_napht_masvp.nw + NWChem w/ OpenMP: # of HW cores = 8 + NWChem w/ OpenMP: nprocs/node = 2 + NWChem w/ OpenMP: maximum threads = 2 + + + +============================== echo of input deck ============================== + echo +start + title "naphthalene in ma-SVP basis set" + + geometry# units au + C 2.4044 0.7559 0.0000 + C 2.4328 -0.6584 0.0000 + C 1.2672 -1.3753 0.0000 + C 0.0142 -0.7050 0.0000 + C -0.0142 0.7048 0.0000 + C 1.2108 1.4252 0.0000 + C -1.2672 1.3754 0.0000 + C -2.4328 0.6585 0.0000 + C -2.4043 -0.7558 0.0000 + C -1.2108 -1.4254 0.0000 + H 3.3509 1.3062 0.0000 + H 3.4006 -1.1703 0.0000 + H 1.2810 -2.4710 0.0000 + H 1.1803 2.5206 0.0000 + H -1.2808 2.4710 0.0000 + H -3.4008 1.1701 0.0000 + H -3.3508 -1.3060 0.0000 + H -1.1805 -2.5207 0.0000 + end + + basis "ao basis" spherical + * library ma-svp + end + + dft + xc M06-2X + end + + task dft optimize +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2025 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = WD86392 + program = /Users/edo/nwchem/nwchem-hwloc/bin/MACX64/nwchem + date = Thu Apr 30 14:02:29 2026 + + compiled = Thu_Apr_23_11:50:52_2026 + source = /Users/edo/nwchem/nwchem-hwloc + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1834-g55511e7cce + ga revision = 5.9.2 + use scalapack = T + input = /Users/edo/nwchem/nwchem-hwloc/QA/tests/dft_napht_masvp/dft_napht_masvp.nw + prefix = dft_napht_masvp. + data base = ./dft_napht_masvp.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + naphthalene in ma-SVP basis set + ------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + D2H symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.70729306 -2.41906526 0.00000000 + 2 C 6.0000 -0.70729306 -2.41906526 0.00000000 + 3 C 6.0000 -1.40060892 -1.23925169 0.00000000 + 4 C 6.0000 -0.70504301 0.00000000 0.00000000 + 5 C 6.0000 0.70504301 0.00000000 0.00000000 + 6 C 6.0000 1.40060892 -1.23925169 0.00000000 + 7 C 6.0000 1.40060892 1.23925169 0.00000000 + 8 C 6.0000 0.70729306 2.41906526 0.00000000 + 9 C 6.0000 -0.70729306 2.41906526 0.00000000 + 10 C 6.0000 -1.40060892 1.23925169 0.00000000 + 11 H 1.0000 1.23840086 -3.37645880 0.00000000 + 12 H 1.0000 -1.23840086 -3.37645880 0.00000000 + 13 H 1.0000 -2.49633081 -1.23090036 0.00000000 + 14 H 1.0000 2.49633081 -1.23090036 0.00000000 + 15 H 1.0000 2.49633081 1.23090036 0.00000000 + 16 H 1.0000 1.23840086 3.37645880 0.00000000 + 17 H 1.0000 -1.23840086 3.37645880 0.00000000 + 18 H 1.0000 -2.49633081 1.23090036 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 458.7150556667 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 -0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 5 + + Symmetry unique atoms + + 1 3 4 11 13 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.41459 + 2 Stretch 1 6 1.36845 + 3 Stretch 1 11 1.09484 + 4 Stretch 2 3 1.36845 + 5 Stretch 2 12 1.09484 + 6 Stretch 3 4 1.42111 + 7 Stretch 3 13 1.09575 + 8 Stretch 4 5 1.41009 + 9 Stretch 4 10 1.42111 + 10 Stretch 5 6 1.42111 + 11 Stretch 5 7 1.42111 + 12 Stretch 6 14 1.09575 + 13 Stretch 7 8 1.36845 + 14 Stretch 7 15 1.09575 + 15 Stretch 8 9 1.41459 + 16 Stretch 8 16 1.09484 + 17 Stretch 9 10 1.36845 + 18 Stretch 9 17 1.09484 + 19 Stretch 10 18 1.09575 + 20 Bend 1 2 3 120.44057 + 21 Bend 1 2 12 119.01904 + 22 Bend 1 6 5 120.25485 + 23 Bend 1 6 14 120.87725 + 24 Bend 2 1 6 120.44057 + 25 Bend 2 1 11 119.01904 + 26 Bend 2 3 4 120.25485 + 27 Bend 2 3 13 120.87725 + 28 Bend 3 2 12 120.54040 + 29 Bend 3 4 5 119.30458 + 30 Bend 3 4 10 121.39084 + 31 Bend 4 3 13 118.86789 + 32 Bend 4 5 6 119.30458 + 33 Bend 4 5 7 119.30458 + 34 Bend 4 10 9 120.25485 + 35 Bend 4 10 18 118.86789 + 36 Bend 5 4 10 119.30458 + 37 Bend 5 6 14 118.86789 + 38 Bend 5 7 8 120.25485 + 39 Bend 5 7 15 118.86789 + 40 Bend 6 1 11 120.54040 + 41 Bend 6 5 7 121.39084 + 42 Bend 7 8 9 120.44057 + 43 Bend 7 8 16 120.54040 + 44 Bend 8 7 15 120.87725 + 45 Bend 8 9 10 120.44057 + 46 Bend 8 9 17 119.01904 + 47 Bend 9 8 16 119.01904 + 48 Bend 9 10 18 120.87725 + 49 Bend 10 9 17 120.54040 + 50 Torsion 1 2 3 4 0.00000 + 51 Torsion 1 2 3 13 180.00000 + 52 Torsion 1 6 5 4 0.00000 + 53 Torsion 1 6 5 7 180.00000 + 54 Torsion 2 1 6 5 0.00000 + 55 Torsion 2 1 6 14 180.00000 + 56 Torsion 2 3 4 5 0.00000 + 57 Torsion 2 3 4 10 180.00000 + 58 Torsion 3 2 1 6 0.00000 + 59 Torsion 3 2 1 11 180.00000 + 60 Torsion 3 4 5 6 0.00000 + 61 Torsion 3 4 5 7 180.00000 + 62 Torsion 3 4 10 9 180.00000 + 63 Torsion 3 4 10 18 0.00000 + 64 Torsion 4 3 2 12 180.00000 + 65 Torsion 4 5 6 14 180.00000 + 66 Torsion 4 5 7 8 0.00000 + 67 Torsion 4 5 7 15 180.00000 + 68 Torsion 4 10 9 8 0.00000 + 69 Torsion 4 10 9 17 180.00000 + 70 Torsion 5 4 3 13 180.00000 + 71 Torsion 5 4 10 9 0.00000 + 72 Torsion 5 4 10 18 180.00000 + 73 Torsion 5 6 1 11 180.00000 + 74 Torsion 5 7 8 9 0.00000 + 75 Torsion 5 7 8 16 180.00000 + 76 Torsion 6 1 2 12 180.00000 + 77 Torsion 6 5 4 10 180.00000 + 78 Torsion 6 5 7 8 180.00000 + 79 Torsion 6 5 7 15 0.00000 + 80 Torsion 7 5 4 10 -0.00000 + 81 Torsion 7 5 6 14 0.00000 + 82 Torsion 7 8 9 10 0.00000 + 83 Torsion 7 8 9 17 180.00000 + 84 Torsion 8 9 10 18 180.00000 + 85 Torsion 9 8 7 15 180.00000 + 86 Torsion 10 4 3 13 0.00000 + 87 Torsion 10 9 8 16 180.00000 + 88 Torsion 11 1 2 12 0.00000 + 89 Torsion 11 1 6 14 0.00000 + 90 Torsion 12 2 3 13 0.00000 + 91 Torsion 15 7 8 16 0.00000 + 92 Torsion 16 8 9 17 -0.00000 + 93 Torsion 17 9 10 18 0.00000 + + + XYZ format geometry + ------------------- + 18 + geometry + C 0.70729306 -2.41906526 0.00000000 + C -0.70729306 -2.41906526 0.00000000 + C -1.40060892 -1.23925169 0.00000000 + C -0.70504301 0.00000000 0.00000000 + C 0.70504301 0.00000000 0.00000000 + C 1.40060892 -1.23925169 0.00000000 + C 1.40060892 1.23925169 0.00000000 + C 0.70729306 2.41906526 0.00000000 + C -0.70729306 2.41906526 0.00000000 + C -1.40060892 1.23925169 0.00000000 + H 1.23840086 -3.37645880 0.00000000 + H -1.23840086 -3.37645880 0.00000000 + H -2.49633081 -1.23090036 0.00000000 + H 2.49633081 -1.23090036 0.00000000 + H 2.49633081 1.23090036 0.00000000 + H 1.23840086 3.37645880 0.00000000 + H -1.23840086 3.37645880 0.00000000 + H -2.49633081 1.23090036 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 C | 1 C | 2.67318 | 1.41459 + 3 C | 2 C | 2.58599 | 1.36845 + 4 C | 3 C | 2.68551 | 1.42111 + 5 C | 4 C | 2.66468 | 1.41009 + 6 C | 1 C | 2.58599 | 1.36845 + 6 C | 5 C | 2.68551 | 1.42111 + 7 C | 5 C | 2.68551 | 1.42111 + 8 C | 7 C | 2.58599 | 1.36845 + 9 C | 8 C | 2.67318 | 1.41459 + 10 C | 4 C | 2.68551 | 1.42111 + 10 C | 9 C | 2.58599 | 1.36845 + 11 H | 1 C | 2.06895 | 1.09484 + 12 H | 2 C | 2.06895 | 1.09484 + 13 H | 3 C | 2.07067 | 1.09575 + 14 H | 6 C | 2.07067 | 1.09575 + 15 H | 7 C | 2.07067 | 1.09575 + 16 H | 8 C | 2.06895 | 1.09484 + 17 H | 9 C | 2.06895 | 1.09484 + 18 H | 10 C | 2.07067 | 1.09575 + ------------------------------------------------------------------------------ + number of included internuclear distances: 19 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 C | 1 C | 6 C | 120.44 + 2 C | 1 C | 11 H | 119.02 + 6 C | 1 C | 11 H | 120.54 + 1 C | 2 C | 3 C | 120.44 + 1 C | 2 C | 12 H | 119.02 + 3 C | 2 C | 12 H | 120.54 + 2 C | 3 C | 4 C | 120.25 + 2 C | 3 C | 13 H | 120.88 + 4 C | 3 C | 13 H | 118.87 + 3 C | 4 C | 5 C | 119.30 + 3 C | 4 C | 10 C | 121.39 + 5 C | 4 C | 10 C | 119.30 + 4 C | 5 C | 6 C | 119.30 + 4 C | 5 C | 7 C | 119.30 + 6 C | 5 C | 7 C | 121.39 + 1 C | 6 C | 5 C | 120.25 + 1 C | 6 C | 14 H | 120.88 + 5 C | 6 C | 14 H | 118.87 + 5 C | 7 C | 8 C | 120.25 + 5 C | 7 C | 15 H | 118.87 + 8 C | 7 C | 15 H | 120.88 + 7 C | 8 C | 9 C | 120.44 + 7 C | 8 C | 16 H | 120.54 + 9 C | 8 C | 16 H | 119.02 + 8 C | 9 C | 10 C | 120.44 + 8 C | 9 C | 17 H | 119.02 + 10 C | 9 C | 17 H | 120.54 + 4 C | 10 C | 9 C | 120.25 + 4 C | 10 C | 18 H | 118.87 + 9 C | 10 C | 18 H | 120.88 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * ma-svp on all atoms + + + + + NWChem Geometry Optimization + ---------------------------- + + + + + naphthalene in ma-SVP basis set + + + no constraints, skipping 0.0000000000000000 + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0D-06 + maximum number of steps (nptopt) = 40 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 14 15 + 16 17 18 19 20 + 21 22 23 24 25 + 26 27 28 29 30 + 31 32 33 34 35 + 36 37 38 39 40 + 41 42 43 44 45 + 46 47 48 49 50 + 51 52 53 54 55 + 56 57 58 59 60 + 61 62 63 64 65 + 66 67 68 69 70 + 71 72 73 74 75 + 76 77 78 79 80 + 81 82 83 84 85 + 86 87 88 89 90 + 91 92 93 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.70729306 -2.41906526 0.00000000 + 2 C 6.0000 -0.70729306 -2.41906526 0.00000000 + 3 C 6.0000 -1.40060892 -1.23925169 0.00000000 + 4 C 6.0000 -0.70504301 0.00000000 0.00000000 + 5 C 6.0000 0.70504301 0.00000000 0.00000000 + 6 C 6.0000 1.40060892 -1.23925169 0.00000000 + 7 C 6.0000 1.40060892 1.23925169 0.00000000 + 8 C 6.0000 0.70729306 2.41906526 0.00000000 + 9 C 6.0000 -0.70729306 2.41906526 0.00000000 + 10 C 6.0000 -1.40060892 1.23925169 0.00000000 + 11 H 1.0000 1.23840086 -3.37645880 0.00000000 + 12 H 1.0000 -1.23840086 -3.37645880 0.00000000 + 13 H 1.0000 -2.49633081 -1.23090036 0.00000000 + 14 H 1.0000 2.49633081 -1.23090036 0.00000000 + 15 H 1.0000 2.49633081 1.23090036 0.00000000 + 16 H 1.0000 1.23840086 3.37645880 0.00000000 + 17 H 1.0000 -1.23840086 3.37645880 0.00000000 + 18 H 1.0000 -2.49633081 1.23090036 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 458.7150556667 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 -0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 5 + + Symmetry unique atoms + + 1 3 4 11 13 + + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.23840170E+03 0.005457 + 1 S 1.86290050E+02 0.040638 + 1 S 4.22511760E+01 0.180256 + 1 S 1.16765580E+01 0.463151 + 1 S 3.59305060E+00 0.440872 + + 2 S 4.02451470E-01 1.000000 + + 3 S 1.30901830E-01 1.000000 + + 4 P 9.46809710E+00 0.038388 + 4 P 2.01035450E+00 0.211170 + 4 P 5.47710050E-01 0.513282 + + 5 P 1.52686140E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + 7 S 4.36339420E-02 1.000000 + + 8 P 5.08953790E-02 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30107010E+01 0.019682 + 1 S 1.96225720E+00 0.137965 + 1 S 4.44537960E-01 0.478319 + + 2 S 1.21949620E-01 1.000000 + + 3 P 8.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + WARNING : Found 2 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 2.37007E-06 + Largest S eigenvalue : 3.77607E-06 + + + !! The overlap matrix has 2 vectors deemed linearly dependent with + eigenvalues: + 2.37D-06 3.78D-06 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -380.25046868 + + Non-variational initial energy + ------------------------------ + + Total energy = -387.913544 + 1-e energy = -1418.399090 + 2-e energy = 571.770490 + HOMO = -0.265258 + LUMO = -0.064965 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b2u 3 b3u 4 ag 5 b1g + 6 b3u 7 b2u 8 ag 9 b1g 10 b3u + 11 ag 12 b2u 13 b3u 14 ag 15 b1g + 16 b2u 17 b3u 18 ag 19 b1g 20 b2u + 21 ag 22 b3u 23 ag 24 b1u 25 b1g + 26 b2u 27 b3u 28 b3g 29 b2u 30 b1g + 31 ag 32 b2g 33 b1u 34 au 35 b3g + 36 b2g 37 b1u 38 ag 39 b2u 40 b3u + 41 ag 42 b1g 43 ag 44 au + + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 + + Grid_pts file = ./dft_napht_masvp.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 253312716 + + Grid integrated density: 67.992525524242 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 242 + Stack Space remaining (MW): 26.21 26212740 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -385.3711800374 -8.44D+02 1.27D-02 4.43D-01 1.7 + d= 0,ls=0.0,diis 2 -385.4433428795 -7.22D-02 2.91D-03 1.40D-02 2.5 + d= 0,ls=0.0,diis 3 -385.4451339888 -1.79D-03 7.57D-04 3.98D-03 3.4 + d= 0,ls=0.0,diis 4 -385.4445452511 5.89D-04 9.21D-04 6.49D-04 4.2 + d= 0,ls=0.0,diis 5 -385.4446544024 -1.09D-04 5.03D-04 6.71D-05 5.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -385.4446670957 -1.27D-05 1.52D-04 1.39D-05 5.9 + d= 0,ls=0.0,diis 7 -385.4446690952 -2.00D-06 5.85D-05 1.18D-06 6.7 + d= 0,ls=0.0,diis 8 -385.4446690638 3.14D-08 8.37D-06 1.60D-06 7.5 + + + Total DFT energy = -385.444669063794 + One electron energy = -1427.051327058371 + Coulomb energy = 639.853021753295 + Exchange-Corr. energy = -56.961419425411 + Nuclear repulsion energy = 458.715055666693 + + Numeric. integr. density = 67.999992994345 + + Total iterative time = 6.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 1.0 1.0 + b1g 6.0 6.0 + b1u 2.0 2.0 + b2g 1.0 1.0 + b2u 7.0 7.0 + b3g 1.0 1.0 + b3u 7.0 7.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.056752D+01 Symmetry=ag + MO Center= 1.2D-16, 3.9D-18, 3.7D-37, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.696645 4 C s 73 0.696645 5 C s + 69 -0.122541 4 C s 87 -0.122541 5 C s + 51 0.060334 3 C s 105 0.060334 6 C s + 123 0.060334 7 C s 177 0.060334 10 C s + 37 0.045698 3 C s 91 0.045698 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.056687D+01 Symmetry=b3u + MO Center= 9.8D-17, -2.5D-18, -9.7D-37, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.695193 4 C s 73 -0.695193 5 C s + 70 -0.064853 4 C px 88 -0.064853 5 C px + 37 0.053684 3 C s 91 -0.053684 6 C s + 109 -0.053684 7 C s 163 0.053684 10 C s + 56 0.032508 4 C s 74 -0.032508 5 C s + + Vector 3 Occ=2.000000D+00 E=-1.056324D+01 Symmetry=b2u + MO Center= 1.4D-17, 4.6D-16, -1.0D-34, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.442595 3 C s 91 0.442595 6 C s + 109 -0.442595 7 C s 163 -0.442595 10 C s + 1 0.220953 1 C s 19 0.220953 2 C s + 127 -0.220953 8 C s 145 -0.220953 9 C s + 51 -0.068077 3 C s 105 -0.068077 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.056320D+01 Symmetry=b1g + MO Center= -2.5D-12, -2.1D-11, 5.0D-18, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.474887 3 C s 91 -0.474887 6 C s + 109 0.474887 7 C s 163 -0.474887 10 C s + 1 -0.138136 1 C s 19 0.138136 2 C s + 127 0.138136 8 C s 145 -0.138136 9 C s + 71 -0.078840 4 C py 89 0.078840 5 C py + + Vector 5 Occ=2.000000D+00 E=-1.056319D+01 Symmetry=ag + MO Center= -1.8D-16, -2.5D-16, 5.1D-29, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.439648 3 C s 91 0.439648 6 C s + 109 0.439648 7 C s 163 0.439648 10 C s + 1 0.222936 1 C s 19 0.222936 2 C s + 127 0.222936 8 C s 145 0.222936 9 C s + 69 -0.076559 4 C s 87 -0.076559 5 C s + + Vector 6 Occ=2.000000D+00 E=-1.056315D+01 Symmetry=b3u + MO Center= -7.7D-17, 2.2D-11, -3.3D-29, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.471923 3 C s 91 -0.471923 6 C s + 109 -0.471923 7 C s 163 0.471923 10 C s + 1 -0.137954 1 C s 19 0.137954 2 C s + 127 -0.137954 8 C s 145 0.137954 9 C s + 55 -0.075410 4 C s 73 0.075410 5 C s + + Vector 7 Occ=2.000000D+00 E=-1.056216D+01 Symmetry=b2u + MO Center= -6.8D-13, -4.3D-10, 5.7D-17, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.442605 1 C s 19 0.442605 2 C s + 127 -0.442605 8 C s 145 -0.442605 9 C s + 37 -0.220775 3 C s 91 -0.220775 6 C s + 109 0.220775 7 C s 163 0.220775 10 C s + 15 -0.026980 1 C s 33 -0.026980 2 C s + + Vector 8 Occ=2.000000D+00 E=-1.056214D+01 Symmetry=ag + MO Center= -9.8D-17, 4.3D-10, -3.1D-28, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.441637 1 C s 19 0.441637 2 C s + 127 0.441637 8 C s 145 0.441637 9 C s + 37 -0.222020 3 C s 91 -0.222020 6 C s + 109 -0.222020 7 C s 163 -0.222020 10 C s + 51 0.046562 3 C s 69 -0.046463 4 C s + + Vector 9 Occ=2.000000D+00 E=-1.056165D+01 Symmetry=b1g + MO Center= 3.1D-12, 5.9D-10, 3.0D-19, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.474795 1 C s 19 -0.474795 2 C s + 127 -0.474795 8 C s 145 0.474795 9 C s + 37 0.137947 3 C s 91 -0.137947 6 C s + 109 0.137947 7 C s 163 -0.137947 10 C s + 53 0.084015 3 C py 107 -0.084015 6 C py + + Vector 10 Occ=2.000000D+00 E=-1.056163D+01 Symmetry=b3u + MO Center= 7.4D-17, -5.9D-10, -5.9D-28, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.474835 1 C s 19 -0.474835 2 C s + 127 0.474835 8 C s 145 -0.474835 9 C s + 37 0.137701 3 C s 91 -0.137701 6 C s + 109 -0.137701 7 C s 163 0.137701 10 C s + 70 -0.090107 4 C px 88 -0.090107 5 C px + + Vector 11 Occ=2.000000D+00 E=-9.791824D-01 Symmetry=ag + MO Center= -2.1D-16, 1.8D-16, 3.3D-32, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.256771 4 C s 74 0.256771 5 C s + 69 0.184377 4 C s 87 0.184377 5 C s + 38 0.161500 3 C s 92 0.161500 6 C s + 110 0.161500 7 C s 164 0.161500 10 C s + 55 -0.134590 4 C s 73 -0.134590 5 C s + + Vector 12 Occ=2.000000D+00 E=-9.207379D-01 Symmetry=b2u + MO Center= 5.7D-15, 1.6D-14, 2.9D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.224878 1 C s 20 0.224878 2 C s + 128 -0.224878 8 C s 146 -0.224878 9 C s + 38 0.158596 3 C s 92 0.158596 6 C s + 110 -0.158596 7 C s 164 -0.158596 10 C s + 1 -0.116716 1 C s 19 -0.116716 2 C s + + Vector 13 Occ=2.000000D+00 E=-8.672879D-01 Symmetry=b3u + MO Center= -2.1D-17, 3.1D-16, 2.6D-32, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.228892 3 C s 92 -0.228892 6 C s + 110 -0.228892 7 C s 164 0.228892 10 C s + 56 0.200134 4 C s 74 -0.200134 5 C s + 70 -0.144557 4 C px 88 -0.144557 5 C px + 37 -0.116595 3 C s 91 0.116595 6 C s + + Vector 14 Occ=2.000000D+00 E=-8.322843D-01 Symmetry=ag + MO Center= -8.2D-16, -1.4D-14, -4.9D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.245185 4 C s 74 -0.245185 5 C s + 2 0.230735 1 C s 20 0.230735 2 C s + 128 0.230735 8 C s 146 0.230735 9 C s + 55 0.120383 4 C s 73 0.120383 5 C s + 1 -0.116486 1 C s 19 -0.116486 2 C s + + Vector 15 Occ=2.000000D+00 E=-8.082214D-01 Symmetry=b1g + MO Center= -1.5D-14, 1.7D-14, 1.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.284100 4 C py 89 -0.284100 5 C py + 38 -0.234281 3 C s 92 0.234281 6 C s + 110 -0.234281 7 C s 164 0.234281 10 C s + 2 0.160746 1 C s 20 -0.160746 2 C s + 128 -0.160746 8 C s 146 0.160746 9 C s + + Vector 16 Occ=2.000000D+00 E=-7.069875D-01 Symmetry=b2u + MO Center= 1.4D-14, -8.9D-15, -1.4D-16, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.195639 3 C s 105 -0.195639 6 C s + 123 0.195639 7 C s 177 0.195639 10 C s + 38 0.184965 3 C s 92 0.184965 6 C s + 110 -0.184965 7 C s 164 -0.184965 10 C s + 59 -0.159813 4 C py 77 -0.159813 5 C py + + Vector 17 Occ=2.000000D+00 E=-6.917687D-01 Symmetry=b3u + MO Center= 4.0D-15, -2.4D-14, 7.9D-17, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.199364 4 C s 74 -0.199364 5 C s + 2 0.187785 1 C s 20 -0.187785 2 C s + 128 0.187785 8 C s 146 -0.187785 9 C s + 41 0.169036 3 C py 95 -0.169036 6 C py + 113 0.169036 7 C py 167 -0.169036 10 C py + + Vector 18 Occ=2.000000D+00 E=-6.793079D-01 Symmetry=ag + MO Center= 5.3D-16, 1.1D-14, -3.5D-30, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.202886 4 C px 76 -0.202886 5 C px + 38 -0.170458 3 C s 92 -0.170458 6 C s + 110 -0.170458 7 C s 164 -0.170458 10 C s + 69 -0.158638 4 C s 87 -0.158638 5 C s + 56 0.140525 4 C s 74 0.140525 5 C s + + Vector 19 Occ=2.000000D+00 E=-5.927379D-01 Symmetry=b2u + MO Center= 1.5D-14, 1.9D-14, -1.9D-16, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.184491 3 C s 105 0.184491 6 C s + 123 -0.184491 7 C s 177 -0.184491 10 C s + 40 0.153575 3 C px 94 -0.153575 6 C px + 112 0.153575 7 C px 166 -0.153575 10 C px + 4 -0.146766 1 C px 22 0.146766 2 C px + + Vector 20 Occ=2.000000D+00 E=-5.799018D-01 Symmetry=b1g + MO Center= -1.1D-14, 7.0D-15, 9.5D-30, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.344919 3 C s 93 -0.344919 6 C s + 111 0.344919 7 C s 165 -0.344919 10 C s + 3 0.284600 1 C s 21 -0.284600 2 C s + 129 -0.284600 8 C s 147 0.284600 9 C s + 71 0.182096 4 C py 89 -0.182096 5 C py + + Vector 21 Occ=2.000000D+00 E=-5.704519D-01 Symmetry=ag + MO Center= -2.7D-15, -8.3D-15, -1.0D-16, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.213284 1 C py 23 0.213284 2 C py + 131 -0.213284 8 C py 149 -0.213284 9 C py + 41 -0.144997 3 C py 95 -0.144997 6 C py + 113 0.144997 7 C py 167 0.144997 10 C py + 57 -0.137955 4 C s 75 -0.137955 5 C s + + Vector 22 Occ=2.000000D+00 E=-5.175426D-01 Symmetry=b3u + MO Center= 7.7D-16, -4.2D-17, -8.7D-32, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.398662 4 C s 75 -0.398662 5 C s + 70 0.228641 4 C px 88 0.228641 5 C px + 40 0.213783 3 C px 94 0.213783 6 C px + 112 0.213783 7 C px 166 0.213783 10 C px + 191 -0.205684 13 H s 196 0.205684 14 H s + + Vector 23 Occ=2.000000D+00 E=-5.151132D-01 Symmetry=ag + MO Center= -3.3D-15, -1.1D-14, -1.6D-31, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.249949 4 C px 76 -0.249949 5 C px + 4 0.221944 1 C px 22 -0.221944 2 C px + 130 0.221944 8 C px 148 -0.221944 9 C px + 57 0.154247 4 C s 75 0.154247 5 C s + 181 0.117520 11 H s 186 0.117520 12 H s + + Vector 24 Occ=2.000000D+00 E=-4.871899D-01 Symmetry=b1g + MO Center= -9.3D-15, -5.6D-16, -7.9D-33, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.238132 3 C px 94 0.238132 6 C px + 112 -0.238132 7 C px 166 -0.238132 10 C px + 71 0.225366 4 C py 89 -0.225366 5 C py + 191 -0.193796 13 H s 196 0.193796 14 H s + 201 -0.193796 15 H s 216 0.193796 18 H s + + Vector 25 Occ=2.000000D+00 E=-4.863723D-01 Symmetry=b2u + MO Center= 2.2D-16, -1.1D-15, -7.0D-32, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.224845 4 C py 77 -0.224845 5 C py + 41 0.213276 3 C py 95 0.213276 6 C py + 113 0.213276 7 C py 167 0.213276 10 C py + 5 -0.190676 1 C py 23 -0.190676 2 C py + 131 -0.190676 8 C py 149 -0.190676 9 C py + + Vector 26 Occ=2.000000D+00 E=-4.711903D-01 Symmetry=b1u + MO Center= -3.9D-17, 7.8D-17, 8.5D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.243905 4 C pz 78 0.243905 5 C pz + 42 0.164740 3 C pz 96 0.164740 6 C pz + 114 0.164740 7 C pz 168 0.164740 10 C pz + 6 0.135147 1 C pz 24 0.135147 2 C pz + 132 0.135147 8 C pz 150 0.135147 9 C pz + + Vector 27 Occ=2.000000D+00 E=-4.666299D-01 Symmetry=b3u + MO Center= 1.7D-15, 1.2D-16, -1.4D-31, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.218351 1 C py 23 -0.218351 2 C py + 131 -0.218351 8 C py 149 0.218351 9 C py + 181 -0.205026 11 H s 186 0.205026 12 H s + 206 -0.205026 16 H s 211 0.205026 17 H s + 39 -0.203492 3 C s 93 0.203492 6 C s + + Vector 28 Occ=2.000000D+00 E=-4.334210D-01 Symmetry=b2u + MO Center= -3.6D-15, 1.3D-14, -1.7D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.242018 1 C px 22 -0.242018 2 C px + 130 -0.242018 8 C px 148 0.242018 9 C px + 191 -0.149156 13 H s 196 -0.149156 14 H s + 201 0.149156 15 H s 216 0.149156 18 H s + 40 0.146132 3 C px 94 -0.146132 6 C px + + Vector 29 Occ=2.000000D+00 E=-3.997606D-01 Symmetry=b3g + MO Center= -2.6D-16, -3.5D-15, -1.0D-16, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.236365 1 C pz 24 0.236365 2 C pz + 132 -0.236365 8 C pz 150 -0.236365 9 C pz + 42 0.156213 3 C pz 96 0.156213 6 C pz + 114 -0.156213 7 C pz 168 -0.156213 10 C pz + 9 0.135678 1 C pz 27 0.135678 2 C pz + + Vector 30 Occ=2.000000D+00 E=-3.991048D-01 Symmetry=b1g + MO Center= 1.9D-15, 8.3D-16, -8.3D-28, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.229092 3 C py 95 -0.229092 6 C py + 113 -0.229092 7 C py 167 0.229092 10 C py + 59 -0.225721 4 C py 77 0.225721 5 C py + 5 0.185799 1 C py 23 -0.185799 2 C py + 131 0.185799 8 C py 149 -0.185799 9 C py + + Vector 31 Occ=2.000000D+00 E=-3.944922D-01 Symmetry=ag + MO Center= 1.3D-15, -1.3D-14, -3.1D-18, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.275648 4 C px 76 -0.275648 5 C px + 191 0.170268 13 H s 196 0.170268 14 H s + 201 0.170268 15 H s 216 0.170268 18 H s + 4 -0.169033 1 C px 22 0.169033 2 C px + 130 -0.169033 8 C px 148 0.169033 9 C px + + Vector 32 Occ=2.000000D+00 E=-3.502227D-01 Symmetry=b2g + MO Center= 2.9D-17, -1.2D-16, -7.5D-18, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.233683 3 C pz 96 -0.233683 6 C pz + 114 -0.233683 7 C pz 168 0.233683 10 C pz + 60 0.193657 4 C pz 78 -0.193657 5 C pz + 45 0.146711 3 C pz 99 -0.146711 6 C pz + 117 -0.146711 7 C pz 171 0.146711 10 C pz + + Vector 33 Occ=2.000000D+00 E=-3.020564D-01 Symmetry=b1u + MO Center= -4.5D-16, 3.4D-15, 1.1D-16, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.270590 4 C pz 78 0.270590 5 C pz + 6 -0.234077 1 C pz 24 -0.234077 2 C pz + 132 -0.234077 8 C pz 150 -0.234077 9 C pz + 63 0.190419 4 C pz 81 0.190419 5 C pz + 9 -0.160351 1 C pz 27 -0.160351 2 C pz + + Vector 34 Occ=2.000000D+00 E=-2.724507D-01 Symmetry=au + MO Center= -3.2D-16, 3.8D-15, -1.8D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.254915 3 C pz 96 -0.254915 6 C pz + 114 0.254915 7 C pz 168 -0.254915 10 C pz + 45 0.185663 3 C pz 99 -0.185663 6 C pz + 117 0.185663 7 C pz 171 -0.185663 10 C pz + 6 -0.168407 1 C pz 24 0.168407 2 C pz + + Vector 35 Occ=0.000000D+00 E=-1.837746D-02 Symmetry=b3g + MO Center= 2.8D-16, 2.0D-14, -1.7D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.285948 3 C pz 99 0.285948 6 C pz + 117 -0.285948 7 C pz 171 -0.285948 10 C pz + 42 0.257161 3 C pz 54 0.257890 3 C pz + 96 0.257161 6 C pz 108 0.257890 6 C pz + 114 -0.257161 7 C pz 126 -0.257890 7 C pz + + Vector 36 Occ=0.000000D+00 E= 9.919305D-03 Symmetry=b2g + MO Center= 8.9D-16, 3.4D-15, -8.0D-16, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.415171 4 C pz 90 -0.415171 5 C pz + 18 0.383985 1 C pz 36 -0.383985 2 C pz + 144 0.383985 8 C pz 162 -0.383985 9 C pz + 63 0.344325 4 C pz 81 -0.344325 5 C pz + 9 0.283723 1 C pz 27 -0.283723 2 C pz + + Vector 37 Occ=0.000000D+00 E= 1.919079D-02 Symmetry=ag + MO Center= -3.2D-15, 9.2D-15, -4.4D-17, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.434922 4 C s 87 8.434922 5 C s + 51 -5.104025 3 C s 105 -5.104025 6 C s + 123 -5.104025 7 C s 177 -5.104025 10 C s + 70 -2.922948 4 C px 88 2.922948 5 C px + 53 -1.294743 3 C py 107 -1.294743 6 C py + + Vector 38 Occ=0.000000D+00 E= 2.521494D-02 Symmetry=b2u + MO Center= 8.4D-12, -3.6D-12, 2.6D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.259428 1 C s 33 6.259428 2 C s + 141 -6.259428 8 C s 159 -6.259428 9 C s + 51 -4.606617 3 C s 105 -4.606617 6 C s + 123 4.606617 7 C s 177 4.606617 10 C s + 53 2.939774 3 C py 107 2.939774 6 C py + + Vector 39 Occ=0.000000D+00 E= 2.621324D-02 Symmetry=b3u + MO Center= 2.3D-14, -1.1D-15, -5.8D-16, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.970655 4 C px 88 4.970655 5 C px + 15 -3.819145 1 C s 33 3.819145 2 C s + 141 -3.819145 8 C s 159 3.819145 9 C s + 51 3.692304 3 C s 105 -3.692304 6 C s + 123 -3.692304 7 C s 177 3.692304 10 C s + + Vector 40 Occ=0.000000D+00 E= 3.693883D-02 Symmetry=b1u + MO Center= 1.2D-15, -1.6D-14, -9.3D-19, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.741018 3 C pz 108 0.741018 6 C pz + 126 0.741018 7 C pz 180 0.741018 10 C pz + 72 -0.654838 4 C pz 90 -0.654838 5 C pz + 63 -0.251114 4 C pz 81 -0.251114 5 C pz + 18 -0.243902 1 C pz 36 -0.243902 2 C pz + + Vector 41 Occ=0.000000D+00 E= 4.684766D-02 Symmetry=b1g + MO Center= -8.2D-12, -4.8D-14, -2.1D-17, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 9.874555 4 C py 89 -9.874555 5 C py + 15 -6.312688 1 C s 33 6.312688 2 C s + 141 6.312688 8 C s 159 -6.312688 9 C s + 53 4.830871 3 C py 107 -4.830871 6 C py + 125 -4.830871 7 C py 179 4.830871 10 C py + + Vector 42 Occ=0.000000D+00 E= 4.731146D-02 Symmetry=ag + MO Center= 8.0D-14, 3.7D-12, 3.9D-17, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.781747 3 C s 105 11.781747 6 C s + 123 11.781747 7 C s 177 11.781747 10 C s + 69 -9.840575 4 C s 87 -9.840575 5 C s + 15 -6.885864 1 C s 33 -6.885864 2 C s + 141 -6.885864 8 C s 159 -6.885864 9 C s + + Vector 43 Occ=0.000000D+00 E= 6.632810D-02 Symmetry=ag + MO Center= -2.8D-14, 1.8D-13, 1.7D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.253131 4 C s 87 14.253131 5 C s + 51 -7.509590 3 C s 105 -7.509590 6 C s + 123 -7.509590 7 C s 177 -7.509590 10 C s + 70 -3.051817 4 C px 88 3.051817 5 C px + 53 -1.883925 3 C py 107 -1.883925 6 C py + + Vector 44 Occ=0.000000D+00 E= 7.776566D-02 Symmetry=b3u + MO Center= -2.6D-13, 3.7D-13, 1.4D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 15.927718 1 C s 33 -15.927718 2 C s + 141 15.927718 8 C s 159 -15.927718 9 C s + 69 11.857195 4 C s 87 -11.857195 5 C s + 70 11.039673 4 C px 88 11.039673 5 C px + 51 5.627153 3 C s 105 -5.627153 6 C s + + Vector 45 Occ=0.000000D+00 E= 7.836792D-02 Symmetry=b2u + MO Center= 2.3D-14, -5.4D-13, 1.0D-15, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.639482 3 C s 105 17.639482 6 C s + 123 -17.639482 7 C s 177 -17.639482 10 C s + 15 -7.980414 1 C s 33 -7.980414 2 C s + 141 7.980414 8 C s 159 7.980414 9 C s + 71 6.484898 4 C py 89 6.484898 5 C py + + Vector 46 Occ=0.000000D+00 E= 8.220676D-02 Symmetry=b1u + MO Center= 7.6D-14, 3.3D-14, -6.1D-16, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.310059 1 C pz 36 0.310059 2 C pz + 144 0.310059 8 C pz 162 0.310059 9 C pz + 54 0.289294 3 C pz 108 0.289294 6 C pz + 126 0.289294 7 C pz 180 0.289294 10 C pz + 45 -0.251840 3 C pz 99 -0.251840 6 C pz + + Vector 47 Occ=0.000000D+00 E= 9.084209D-02 Symmetry=b2g + MO Center= -1.3D-13, 1.0D-14, -3.9D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 4.223618 4 C pz 90 -4.223618 5 C pz + 54 -2.329541 3 C pz 108 2.329541 6 C pz + 126 2.329541 7 C pz 180 -2.329541 10 C pz + 18 -0.969139 1 C pz 36 0.969139 2 C pz + 144 -0.969139 8 C pz 162 0.969139 9 C pz + + Vector 48 Occ=0.000000D+00 E= 1.022245D-01 Symmetry=b2u + MO Center= 2.1D-14, -2.8D-14, -2.6D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.275017 1 C s 33 7.275017 2 C s + 141 -7.275017 8 C s 159 -7.275017 9 C s + 71 4.373465 4 C py 89 4.373465 5 C py + 17 2.627868 1 C py 35 2.627868 2 C py + 143 2.627868 8 C py 161 2.627868 9 C py + + Vector 49 Occ=0.000000D+00 E= 1.060800D-01 Symmetry=b3g + MO Center= -5.5D-15, -4.1D-14, -1.6D-15, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.624276 1 C pz 36 0.624276 2 C pz + 144 -0.624276 8 C pz 162 -0.624276 9 C pz + 9 -0.242463 1 C pz 27 -0.242463 2 C pz + 135 0.242463 8 C pz 153 0.242463 9 C pz + 54 -0.161260 3 C pz 108 -0.161260 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.159027D-01 Symmetry=au + MO Center= 2.0D-15, -2.1D-14, -2.4D-17, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.781925 1 C pz 36 -1.781925 2 C pz + 144 -1.781925 8 C pz 162 1.781925 9 C pz + 54 0.709098 3 C pz 108 -0.709098 6 C pz + 126 0.709098 7 C pz 180 -0.709098 10 C pz + 45 0.256190 3 C pz 99 -0.256190 6 C pz + + Vector 51 Occ=0.000000D+00 E= 1.200218D-01 Symmetry=b1g + MO Center= 5.3D-13, 6.5D-13, 1.8D-17, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 10.875446 3 C py 107 -10.875446 6 C py + 125 -10.875446 7 C py 179 10.875446 10 C py + 16 -9.876014 1 C px 34 -9.876014 2 C px + 142 9.876014 8 C px 160 9.876014 9 C px + 51 -5.750525 3 C s 105 5.750525 6 C s + + Vector 52 Occ=0.000000D+00 E= 1.285804D-01 Symmetry=b3u + MO Center= -2.0D-11, -3.8D-12, 2.6D-15, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.263516 3 C s 105 -7.263516 6 C s + 123 -7.263516 7 C s 177 7.263516 10 C s + 70 3.940812 4 C px 88 3.940812 5 C px + 69 3.729012 4 C s 87 -3.729012 5 C s + 15 -3.507458 1 C s 33 3.507458 2 C s + + Vector 53 Occ=0.000000D+00 E= 1.338598D-01 Symmetry=ag + MO Center= 4.4D-12, 1.6D-12, -1.0D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.530974 4 C s 87 9.530974 5 C s + 51 -7.013698 3 C s 105 -7.013698 6 C s + 123 -7.013698 7 C s 177 -7.013698 10 C s + 52 -2.515572 3 C px 106 2.515572 6 C px + 124 2.515572 7 C px 178 -2.515572 10 C px + + Vector 54 Occ=0.000000D+00 E= 1.517587D-01 Symmetry=b1u + MO Center= -5.7D-14, 1.6D-15, 2.6D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.772395 1 C pz 36 0.772395 2 C pz + 144 0.772395 8 C pz 162 0.772395 9 C pz + 54 -0.576681 3 C pz 108 -0.576681 6 C pz + 126 -0.576681 7 C pz 180 -0.576681 10 C pz + 72 -0.336494 4 C pz 90 -0.336494 5 C pz + + Vector 55 Occ=0.000000D+00 E= 1.549786D-01 Symmetry=au + MO Center= 4.7D-15, 1.7D-14, 4.8D-18, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.831130 3 C pz 108 -0.831130 6 C pz + 126 0.831130 7 C pz 180 -0.831130 10 C pz + 9 0.445871 1 C pz 27 -0.445871 2 C pz + 135 -0.445871 8 C pz 153 0.445871 9 C pz + 18 -0.334589 1 C pz 36 0.334589 2 C pz + + Vector 56 Occ=0.000000D+00 E= 1.605997D-01 Symmetry=ag + MO Center= -1.2D-11, 1.1D-10, -2.5D-14, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 21.053819 3 C s 105 21.053819 6 C s + 123 21.053819 7 C s 177 21.053819 10 C s + 15 -16.113148 1 C s 33 -16.113147 2 C s + 141 -16.113147 8 C s 159 -16.113148 9 C s + 69 -10.268102 4 C s 87 -10.268102 5 C s + + Vector 57 Occ=0.000000D+00 E= 1.609671D-01 Symmetry=b1g + MO Center= -3.6D-13, 5.4D-12, -3.2D-17, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 20.145100 4 C py 89 -20.145100 5 C py + 15 -15.486120 1 C s 33 15.486120 2 C s + 141 15.486120 8 C s 159 -15.486120 9 C s + 51 13.177410 3 C s 105 -13.177410 6 C s + 123 13.177410 7 C s 177 -13.177410 10 C s + + Vector 58 Occ=0.000000D+00 E= 1.696240D-01 Symmetry=b2g + MO Center= -1.0D-13, -2.6D-14, 2.7D-15, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.112005 1 C pz 36 -3.112005 2 C pz + 144 3.112005 8 C pz 162 -3.112005 9 C pz + 72 -2.624316 4 C pz 90 2.624316 5 C pz + 54 1.985308 3 C pz 108 -1.985308 6 C pz + 126 -1.985308 7 C pz 180 1.985308 10 C pz + + Vector 59 Occ=0.000000D+00 E= 1.730492D-01 Symmetry=b1u + MO Center= 1.9D-13, -6.0D-15, -5.2D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.509212 4 C pz 90 2.509212 5 C pz + 54 -1.727105 3 C pz 108 -1.727105 6 C pz + 126 -1.727105 7 C pz 180 -1.727105 10 C pz + 63 -0.472573 4 C pz 81 -0.472573 5 C pz + 18 0.443557 1 C pz 36 0.443557 2 C pz + + Vector 60 Occ=0.000000D+00 E= 1.748733D-01 Symmetry=b3u + MO Center= 8.0D-12, -1.2D-11, 6.1D-16, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 8.775203 4 C px 88 8.775203 5 C px + 15 -7.372218 1 C s 33 7.372218 2 C s + 141 -7.372218 8 C s 159 7.372218 9 C s + 53 7.174555 3 C py 107 -7.174555 6 C py + 125 7.174555 7 C py 179 -7.174555 10 C py + + Vector 61 Occ=0.000000D+00 E= 1.795616D-01 Symmetry=ag + MO Center= 1.4D-11, 1.6D-10, 5.1D-14, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 36.927513 4 C s 87 36.927513 5 C s + 51 -29.201825 3 C s 105 -29.201825 6 C s + 123 -29.201825 7 C s 177 -29.201825 10 C s + 15 10.239801 1 C s 33 10.239801 2 C s + 141 10.239801 8 C s 159 10.239801 9 C s + + Vector 62 Occ=0.000000D+00 E= 1.812613D-01 Symmetry=b2u + MO Center= 6.2D-14, -2.5D-11, -8.9D-17, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.325120 3 C px 106 -3.325120 6 C px + 124 3.325120 7 C px 178 -3.325120 10 C px + 16 3.171172 1 C px 34 -3.171172 2 C px + 142 -3.171172 8 C px 160 3.171172 9 C px + 71 2.814111 4 C py 89 2.814111 5 C py + + Vector 63 Occ=0.000000D+00 E= 1.922665D-01 Symmetry=b3g + MO Center= 2.7D-15, 9.7D-15, 5.8D-17, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.146949 3 C pz 108 2.146949 6 C pz + 126 -2.146949 7 C pz 180 -2.146949 10 C pz + 18 -1.161181 1 C pz 36 -1.161181 2 C pz + 144 1.161181 8 C pz 162 1.161181 9 C pz + 45 -0.367666 3 C pz 99 -0.367666 6 C pz + + Vector 64 Occ=0.000000D+00 E= 1.958436D-01 Symmetry=b2u + MO Center= 9.6D-12, -2.2D-10, 4.1D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 41.309999 3 C s 105 41.309999 6 C s + 123 -41.309999 7 C s 177 -41.309999 10 C s + 15 -27.156379 1 C s 33 -27.156379 2 C s + 141 27.156379 8 C s 159 27.156379 9 C s + 52 10.783710 3 C px 106 -10.783710 6 C px + + Vector 65 Occ=0.000000D+00 E= 1.965475D-01 Symmetry=b3u + MO Center= -1.9D-11, 4.2D-12, -3.8D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 46.613532 1 C s 33 -46.613532 2 C s + 141 46.613532 8 C s 159 -46.613532 9 C s + 69 35.559527 4 C s 87 -35.559527 5 C s + 17 10.125387 1 C py 35 -10.125387 2 C py + 143 -10.125387 8 C py 161 10.125387 9 C py + + Vector 66 Occ=0.000000D+00 E= 2.185585D-01 Symmetry=b2u + MO Center= 6.9D-13, -2.6D-11, 3.5D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.382992 3 C s 105 17.382992 6 C s + 123 -17.382992 7 C s 177 -17.382992 10 C s + 71 5.457275 4 C py 89 5.457275 5 C py + 15 -4.523110 1 C s 33 -4.523110 2 C s + 141 4.523110 8 C s 159 4.523110 9 C s + + Vector 67 Occ=0.000000D+00 E= 2.233700D-01 Symmetry=b3u + MO Center= 3.6D-11, 1.3D-13, -6.5D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 23.178820 1 C s 33 -23.178820 2 C s + 141 23.178820 8 C s 159 -23.178820 9 C s + 69 22.253147 4 C s 87 -22.253147 5 C s + 70 13.278404 4 C px 88 13.278404 5 C px + 51 12.355549 3 C s 105 -12.355549 6 C s + + Vector 68 Occ=0.000000D+00 E= 2.259075D-01 Symmetry=b1g + MO Center= -7.4D-12, 1.3D-11, 5.1D-17, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 30.678791 4 C py 89 -30.678791 5 C py + 16 -25.265775 1 C px 34 -25.265775 2 C px + 142 25.265775 8 C px 160 25.265775 9 C px + 53 22.825881 3 C py 107 -22.825881 6 C py + 125 -22.825881 7 C py 179 22.825881 10 C py + + Vector 69 Occ=0.000000D+00 E= 2.271482D-01 Symmetry=ag + MO Center= 2.7D-12, -2.6D-12, 2.1D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 20.732242 4 C s 87 20.732242 5 C s + 51 -7.481676 3 C s 105 -7.481676 6 C s + 123 -7.481676 7 C s 177 -7.481676 10 C s + 53 -4.403074 3 C py 107 -4.403074 6 C py + 125 4.403074 7 C py 179 4.403074 10 C py + + Vector 70 Occ=0.000000D+00 E= 2.322671D-01 Symmetry=ag + MO Center= -1.1D-11, 3.8D-11, -8.9D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 18.900229 4 C s 87 18.900229 5 C s + 51 -16.127391 3 C s 105 -16.127391 6 C s + 123 -16.127391 7 C s 177 -16.127391 10 C s + 15 6.719581 1 C s 33 6.719581 2 C s + 141 6.719581 8 C s 159 6.719581 9 C s + + Vector 71 Occ=0.000000D+00 E= 2.380003D-01 Symmetry=au + MO Center= -1.8D-15, 2.8D-14, 8.1D-22, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 4.253690 1 C pz 36 -4.253690 2 C pz + 144 -4.253690 8 C pz 162 4.253690 9 C pz + 54 3.728773 3 C pz 108 -3.728773 6 C pz + 126 3.728773 7 C pz 180 -3.728773 10 C pz + 9 -0.406678 1 C pz 27 0.406678 2 C pz + + Vector 72 Occ=0.000000D+00 E= 2.500320D-01 Symmetry=b2g + MO Center= -2.7D-14, 1.2D-14, -2.0D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 12.221218 4 C pz 90 -12.221218 5 C pz + 54 -4.214099 3 C pz 108 4.214099 6 C pz + 126 4.214099 7 C pz 180 -4.214099 10 C pz + 18 -1.850280 1 C pz 36 1.850280 2 C pz + 144 -1.850280 8 C pz 162 1.850280 9 C pz + + Vector 73 Occ=0.000000D+00 E= 2.580693D-01 Symmetry=b2u + MO Center= -1.9D-12, 3.5D-11, -2.3D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 14.201423 3 C s 105 14.201423 6 C s + 123 -14.201423 7 C s 177 -14.201423 10 C s + 71 11.049287 4 C py 89 11.049286 5 C py + 53 5.002926 3 C py 107 5.002926 6 C py + 125 5.002926 7 C py 179 5.002926 10 C py + + Vector 74 Occ=0.000000D+00 E= 2.616757D-01 Symmetry=b1g + MO Center= -1.6D-11, 1.7D-11, -1.7D-17, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 37.370476 4 C py 89 -37.370476 5 C py + 53 22.016856 3 C py 107 -22.016856 6 C py + 125 -22.016856 7 C py 179 22.016856 10 C py + 16 -17.483280 1 C px 34 -17.483280 2 C px + 142 17.483280 8 C px 160 17.483280 9 C px + + Vector 75 Occ=0.000000D+00 E= 2.660601D-01 Symmetry=b2g + MO Center= -6.3D-16, -2.8D-15, -2.2D-17, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.030010 4 C pz 90 -2.030010 5 C pz + 18 -1.435849 1 C pz 36 1.435849 2 C pz + 144 -1.435849 8 C pz 162 1.435849 9 C pz + 54 -1.365398 3 C pz 108 1.365398 6 C pz + 126 1.365398 7 C pz 180 -1.365398 10 C pz + + Vector 76 Occ=0.000000D+00 E= 2.773494D-01 Symmetry=b3u + MO Center= -1.4D-11, -8.5D-12, -3.8D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 32.965399 4 C px 88 32.965399 5 C px + 16 -22.892140 1 C px 34 -22.892140 2 C px + 142 -22.892140 8 C px 160 -22.892140 9 C px + 53 22.059978 3 C py 107 -22.059978 6 C py + 125 22.059978 7 C py 179 -22.059978 10 C py + + Vector 77 Occ=0.000000D+00 E= 2.778245D-01 Symmetry=ag + MO Center= -4.0D-11, -5.8D-11, 4.1D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 37.316812 4 C s 87 37.316812 5 C s + 51 -17.073623 3 C s 105 -17.073623 6 C s + 123 -17.073623 7 C s 177 -17.073623 10 C s + 70 -8.537580 4 C px 88 8.537580 5 C px + 53 -5.751001 3 C py 107 -5.751001 6 C py + + Vector 78 Occ=0.000000D+00 E= 2.905913D-01 Symmetry=b2u + MO Center= 3.7D-13, 2.0D-12, -1.2D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.674222 4 C py 89 5.674222 5 C py + 53 -4.743013 3 C py 107 -4.743013 6 C py + 125 -4.743013 7 C py 179 -4.743013 10 C py + 16 -2.651847 1 C px 34 2.651847 2 C px + 142 2.651847 8 C px 160 -2.651847 9 C px + + Vector 79 Occ=0.000000D+00 E= 3.009314D-01 Symmetry=b3u + MO Center= 6.2D-11, -1.0D-11, 1.9D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 86.507450 4 C px 88 86.507450 5 C px + 53 47.387840 3 C py 107 -47.387840 6 C py + 125 47.387840 7 C py 179 -47.387840 10 C py + 16 -39.846417 1 C px 34 -39.846417 2 C px + 142 -39.846417 8 C px 160 -39.846417 9 C px + + Vector 80 Occ=0.000000D+00 E= 3.078853D-01 Symmetry=b1g + MO Center= 5.7D-12, 7.6D-13, 7.5D-18, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 35.261502 4 C py 89 -35.261502 5 C py + 53 34.572485 3 C py 107 -34.572485 6 C py + 125 -34.572485 7 C py 179 34.572485 10 C py + 16 -29.087699 1 C px 34 -29.087699 2 C px + 142 29.087699 8 C px 160 29.087699 9 C px + + Vector 81 Occ=0.000000D+00 E= 3.247646D-01 Symmetry=b2u + MO Center= 1.4D-11, 2.1D-11, -1.0D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 30.134748 3 C s 105 30.134748 6 C s + 123 -30.134748 7 C s 177 -30.134748 10 C s + 15 -18.152073 1 C s 33 -18.152073 2 C s + 141 18.152073 8 C s 159 18.152073 9 C s + 52 9.299764 3 C px 106 -9.299764 6 C px + + Vector 82 Occ=0.000000D+00 E= 3.322156D-01 Symmetry=b1g + MO Center= -1.0D-11, -8.7D-11, 1.3D-16, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.895862 4 C py 89 -17.895862 5 C py + 51 13.892581 3 C s 105 -13.892581 6 C s + 123 13.892581 7 C s 177 -13.892581 10 C s + 15 -12.995354 1 C s 33 12.995354 2 C s + 141 12.995354 8 C s 159 -12.995354 9 C s + + Vector 83 Occ=0.000000D+00 E= 3.399590D-01 Symmetry=b3u + MO Center= -5.1D-12, 5.9D-11, 3.9D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.732603 4 C s 87 -8.732603 5 C s + 15 7.361302 1 C s 33 -7.361302 2 C s + 141 7.361302 8 C s 159 -7.361302 9 C s + 17 4.439647 1 C py 35 -4.439647 2 C py + 143 -4.439647 8 C py 161 4.439647 9 C py + + Vector 84 Occ=0.000000D+00 E= 3.491584D-01 Symmetry=ag + MO Center= 3.7D-13, 7.6D-13, -3.8D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.284894 4 C s 87 7.284894 5 C s + 51 -2.900173 3 C s 105 -2.900173 6 C s + 123 -2.900173 7 C s 177 -2.900173 10 C s + 52 -1.956544 3 C px 106 1.956544 6 C px + 124 1.956544 7 C px 178 -1.956544 10 C px + + Vector 85 Occ=0.000000D+00 E= 3.549234D-01 Symmetry=b1g + MO Center= 1.2D-11, -1.6D-10, 8.2D-17, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 55.853828 3 C py 107 -55.853828 6 C py + 125 -55.853828 7 C py 179 55.853828 10 C py + 16 -44.075390 1 C px 34 -44.075390 2 C px + 71 44.022364 4 C py 89 -44.022364 5 C py + 142 44.075390 8 C px 160 44.075390 9 C px + + Vector 86 Occ=0.000000D+00 E= 3.642506D-01 Symmetry=b3u + MO Center= -8.9D-12, 1.6D-10, 8.7D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 28.275397 1 C s 33 -28.275397 2 C s + 141 28.275397 8 C s 159 -28.275397 9 C s + 69 27.956452 4 C s 87 -27.956452 5 C s + 51 11.228001 3 C s 105 -11.228001 6 C s + 123 -11.228001 7 C s 177 11.228001 10 C s + + Vector 87 Occ=0.000000D+00 E= 3.657926D-01 Symmetry=ag + MO Center= 2.7D-12, -2.0D-11, 8.8D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 34.315585 3 C s 105 34.315585 6 C s + 123 34.315585 7 C s 177 34.315585 10 C s + 69 -32.960946 4 C s 87 -32.960946 5 C s + 15 -17.907954 1 C s 33 -17.907954 2 C s + 141 -17.907954 8 C s 159 -17.907954 9 C s + + Vector 88 Occ=0.000000D+00 E= 3.926410D-01 Symmetry=b1g + MO Center= 7.1D-13, 2.0D-14, 2.7D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 15.983137 3 C py 107 -15.983137 6 C py + 125 -15.983137 7 C py 179 15.983137 10 C py + 16 -8.808300 1 C px 34 -8.808300 2 C px + 142 8.808300 8 C px 160 8.808300 9 C px + 71 5.177515 4 C py 89 -5.177515 5 C py + + Vector 89 Occ=0.000000D+00 E= 3.935949D-01 Symmetry=b3u + MO Center= 1.6D-12, 3.6D-11, 6.9D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 38.757337 1 C s 33 -38.757337 2 C s + 141 38.757337 8 C s 159 -38.757337 9 C s + 69 26.008004 4 C s 87 -26.008004 5 C s + 70 19.689547 4 C px 88 19.689547 5 C px + 16 -15.671944 1 C px 34 -15.671944 2 C px + + Vector 90 Occ=0.000000D+00 E= 4.047152D-01 Symmetry=ag + MO Center= 1.5D-12, -3.0D-11, -2.6D-17, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.651284 4 C s 87 14.651284 5 C s + 51 -5.843371 3 C s 105 -5.843371 6 C s + 123 -5.843371 7 C s 177 -5.843371 10 C s + 57 -5.430733 4 C s 75 -5.430733 5 C s + 44 2.401789 3 C py 98 2.401789 6 C py + + Vector 91 Occ=0.000000D+00 E= 4.170728D-01 Symmetry=b2u + MO Center= -6.8D-12, 1.9D-11, 1.9D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 28.005672 3 C s 105 28.005672 6 C s + 123 -28.005672 7 C s 177 -28.005672 10 C s + 15 -17.944902 1 C s 33 -17.944902 2 C s + 141 17.944902 8 C s 159 17.944902 9 C s + 52 8.178872 3 C px 106 -8.178872 6 C px + + Vector 92 Occ=0.000000D+00 E= 4.430949D-01 Symmetry=b2u + MO Center= -2.7D-13, -2.0D-13, -2.3D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.976797 3 C s 105 3.976797 6 C s + 123 -3.976797 7 C s 177 -3.976797 10 C s + 52 3.649802 3 C px 106 -3.649802 6 C px + 124 3.649802 7 C px 178 -3.649802 10 C px + 71 3.219909 4 C py 89 3.219909 5 C py + + Vector 93 Occ=0.000000D+00 E= 5.547536D-01 Symmetry=b3u + MO Center= -1.8D-12, 2.0D-12, -1.2D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 10.250673 1 C s 33 -10.250673 2 C s + 141 10.250673 8 C s 159 -10.250673 9 C s + 69 9.497846 4 C s 87 -9.497846 5 C s + 57 -7.470343 4 C s 75 7.470343 5 C s + 3 4.731696 1 C s 21 -4.731696 2 C s + + Vector 94 Occ=0.000000D+00 E= 5.691591D-01 Symmetry=ag + MO Center= -3.3D-13, -4.1D-13, -1.6D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.992198 4 C px 88 -1.992198 5 C px + 57 -1.453949 4 C s 75 -1.453949 5 C s + 69 -0.853752 4 C s 87 -0.853752 5 C s + 39 0.749254 3 C s 93 0.749254 6 C s + 111 0.749254 7 C s 165 0.749254 10 C s + + Vector 95 Occ=0.000000D+00 E= 5.704035D-01 Symmetry=b1g + MO Center= 4.9D-13, -1.2D-13, -3.2D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 6.090940 3 C s 93 -6.090940 6 C s + 111 6.090940 7 C s 165 -6.090940 10 C s + 3 4.092267 1 C s 21 -4.092267 2 C s + 129 -4.092267 8 C s 147 4.092267 9 C s + 8 3.078795 1 C py 26 -3.078795 2 C py + + Vector 96 Occ=0.000000D+00 E= 5.976352D-01 Symmetry=b2u + MO Center= 1.8D-13, 3.7D-12, -4.7D-16, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.604095 3 C s 105 7.604095 6 C s + 123 -7.604095 7 C s 177 -7.604095 10 C s + 15 -3.475005 1 C s 33 -3.475005 2 C s + 141 3.475005 8 C s 159 3.475005 9 C s + 52 2.279850 3 C px 106 -2.279850 6 C px + + Vector 97 Occ=0.000000D+00 E= 6.074310D-01 Symmetry=b3u + MO Center= 6.1D-13, 1.6D-11, -3.6D-16, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 15.381065 4 C px 88 15.381065 5 C px + 53 10.960925 3 C py 107 -10.960925 6 C py + 125 10.960925 7 C py 179 -10.960925 10 C py + 69 -9.294554 4 C s 87 9.294554 5 C s + 15 -8.190204 1 C s 33 8.190204 2 C s + + Vector 98 Occ=0.000000D+00 E= 6.236103D-01 Symmetry=b1g + MO Center= -2.4D-12, -1.2D-11, 4.5D-16, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 18.677717 3 C py 107 -18.677717 6 C py + 125 -18.677717 7 C py 179 18.677717 10 C py + 16 -14.348100 1 C px 34 -14.348100 2 C px + 142 14.348100 8 C px 160 14.348100 9 C px + 39 -8.577590 3 C s 93 8.577590 6 C s + + Vector 99 Occ=0.000000D+00 E= 6.323612D-01 Symmetry=ag + MO Center= 6.2D-13, -1.3D-12, -4.7D-18, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.530227 4 C s 87 9.530227 5 C s + 51 -5.484199 3 C s 105 -5.484199 6 C s + 123 -5.484199 7 C s 177 -5.484199 10 C s + 52 -1.855149 3 C px 106 1.855149 6 C px + 124 1.855149 7 C px 178 -1.855149 10 C px + + Vector 100 Occ=0.000000D+00 E= 6.809575D-01 Symmetry=b1u + MO Center= 3.1D-16, 2.0D-17, -4.0D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.418359 3 C pz 99 0.418359 6 C pz + 117 0.418359 7 C pz 171 0.418359 10 C pz + 42 -0.359526 3 C pz 96 -0.359526 6 C pz + 114 -0.359526 7 C pz 168 -0.359526 10 C pz + 60 -0.330271 4 C pz 78 -0.330271 5 C pz + + Vector 101 Occ=0.000000D+00 E= 6.990995D-01 Symmetry=b3g + MO Center= -8.0D-15, 1.8D-14, 1.4D-15, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.504354 1 C pz 27 0.504354 2 C pz + 135 -0.504354 8 C pz 153 -0.504354 9 C pz + 6 -0.443482 1 C pz 24 -0.443482 2 C pz + 132 0.443482 8 C pz 150 0.443482 9 C pz + 45 0.348545 3 C pz 99 0.348545 6 C pz + + Vector 102 Occ=0.000000D+00 E= 7.049002D-01 Symmetry=b3u + MO Center= -5.2D-12, 3.2D-12, -1.0D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 21.541245 4 C px 88 21.541245 5 C px + 16 -13.473555 1 C px 34 -13.473555 2 C px + 142 -13.473555 8 C px 160 -13.473555 9 C px + 15 11.677308 1 C s 33 -11.677308 2 C s + 141 11.677308 8 C s 159 -11.677308 9 C s + + Vector 103 Occ=0.000000D+00 E= 7.300362D-01 Symmetry=ag + MO Center= 2.8D-12, -2.5D-12, -1.7D-16, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 17.234930 4 C s 87 17.234930 5 C s + 51 -7.149596 3 C s 105 -7.149596 6 C s + 123 -7.149596 7 C s 177 -7.149596 10 C s + 53 -3.676915 3 C py 107 -3.676915 6 C py + 125 3.676915 7 C py 179 3.676915 10 C py + + Vector 104 Occ=0.000000D+00 E= 7.307794D-01 Symmetry=b2g + MO Center= -8.6D-14, 7.8D-15, 1.5D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.621185 4 C pz 90 -1.621185 5 C pz + 45 -0.979441 3 C pz 99 0.979441 6 C pz + 117 0.979441 7 C pz 171 -0.979441 10 C pz + 63 0.524200 4 C pz 81 -0.524200 5 C pz + 42 0.505731 3 C pz 96 -0.505731 6 C pz + + Vector 105 Occ=0.000000D+00 E= 7.337095D-01 Symmetry=b1u + MO Center= 6.8D-14, -1.3D-14, 2.0D-18, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.812634 3 C pz 99 0.812634 6 C pz + 117 0.812634 7 C pz 171 0.812634 10 C pz + 9 -0.689963 1 C pz 27 -0.689963 2 C pz + 135 -0.689963 8 C pz 153 -0.689963 9 C pz + 54 -0.671025 3 C pz 108 -0.671025 6 C pz + + Vector 106 Occ=0.000000D+00 E= 7.550480D-01 Symmetry=au + MO Center= 1.1D-14, -7.4D-15, -2.0D-16, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.900411 1 C pz 27 -0.900411 2 C pz + 135 -0.900411 8 C pz 153 0.900411 9 C pz + 18 -0.650383 1 C pz 36 0.650383 2 C pz + 144 0.650383 8 C pz 162 -0.650383 9 C pz + 6 -0.452349 1 C pz 24 0.452349 2 C pz + + Vector 107 Occ=0.000000D+00 E= 7.633821D-01 Symmetry=b2u + MO Center= -1.8D-12, 5.2D-13, 2.0D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 22.965108 3 C s 105 22.965108 6 C s + 123 -22.965108 7 C s 177 -22.965108 10 C s + 15 -12.616296 1 C s 33 -12.616296 2 C s + 141 12.616296 8 C s 159 12.616296 9 C s + 71 7.961595 4 C py 89 7.961595 5 C py + + Vector 108 Occ=0.000000D+00 E= 7.721827D-01 Symmetry=ag + MO Center= 2.4D-12, -1.8D-12, 1.0D-16, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 24.821540 4 C s 87 24.821540 5 C s + 51 -21.100581 3 C s 105 -21.100581 6 C s + 123 -21.100581 7 C s 177 -21.100581 10 C s + 15 8.578323 1 C s 33 8.578323 2 C s + 141 8.578323 8 C s 159 8.578323 9 C s + + Vector 109 Occ=0.000000D+00 E= 7.752768D-01 Symmetry=b2g + MO Center= -1.3D-14, -1.6D-14, -5.7D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.277103 1 C pz 27 -1.277103 2 C pz + 135 1.277103 8 C pz 153 -1.277103 9 C pz + 18 -1.237246 1 C pz 36 1.237246 2 C pz + 144 -1.237246 8 C pz 162 1.237246 9 C pz + 72 -0.805304 4 C pz 90 0.805304 5 C pz + + Vector 110 Occ=0.000000D+00 E= 7.921487D-01 Symmetry=b1u + MO Center= 5.4D-14, 1.2D-13, 2.6D-17, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.222611 4 C pz 81 1.222611 5 C pz + 72 -1.211071 4 C pz 90 -1.211071 5 C pz + 60 -0.692216 4 C pz 78 -0.692216 5 C pz + 54 0.651368 3 C pz 108 0.651368 6 C pz + 126 0.651368 7 C pz 180 0.651368 10 C pz + + Vector 111 Occ=0.000000D+00 E= 7.929839D-01 Symmetry=b3g + MO Center= -2.2D-16, -1.2D-13, -1.1D-16, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -1.023658 3 C pz 108 -1.023658 6 C pz + 126 1.023658 7 C pz 180 1.023658 10 C pz + 45 0.937204 3 C pz 99 0.937204 6 C pz + 117 -0.937204 7 C pz 171 -0.937204 10 C pz + 18 0.621374 1 C pz 36 0.621374 2 C pz + + Vector 112 Occ=0.000000D+00 E= 8.003341D-01 Symmetry=b3u + MO Center= 1.7D-12, -1.9D-12, 4.6D-16, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 16.674125 4 C px 88 16.674125 5 C px + 51 8.564463 3 C s 105 -8.564463 6 C s + 123 -8.564463 7 C s 177 8.564463 10 C s + 69 5.678904 4 C s 87 -5.678904 5 C s + 57 5.596149 4 C s 75 -5.596149 5 C s + + Vector 113 Occ=0.000000D+00 E= 8.135302D-01 Symmetry=b2u + MO Center= -1.9D-12, 6.4D-12, -1.2D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.144650 1 C s 33 7.144650 2 C s + 141 -7.144650 8 C s 159 -7.144650 9 C s + 53 5.698073 3 C py 107 5.698073 6 C py + 125 5.698073 7 C py 179 5.698073 10 C py + 71 4.020587 4 C py 89 4.020587 5 C py + + Vector 114 Occ=0.000000D+00 E= 8.166087D-01 Symmetry=b3u + MO Center= 4.9D-12, -3.4D-11, -7.5D-16, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 19.499614 1 C s 33 -19.499614 2 C s + 141 19.499614 8 C s 159 -19.499614 9 C s + 69 17.797061 4 C s 87 -17.797061 5 C s + 70 12.663157 4 C px 88 12.663157 5 C px + 51 9.647498 3 C s 105 -9.647498 6 C s + + Vector 115 Occ=0.000000D+00 E= 8.240228D-01 Symmetry=b1g + MO Center= 5.7D-12, 2.8D-11, 9.9D-20, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 16.944345 4 C py 89 -16.944345 5 C py + 15 -10.638686 1 C s 33 10.638686 2 C s + 141 10.638686 8 C s 159 -10.638686 9 C s + 53 9.930754 3 C py 107 -9.930754 6 C py + 125 -9.930754 7 C py 179 9.930754 10 C py + + Vector 116 Occ=0.000000D+00 E= 8.393654D-01 Symmetry=b1g + MO Center= -3.6D-12, 3.4D-14, -3.5D-19, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.852435 4 C py 89 -17.852435 5 C py + 53 9.682569 3 C py 107 -9.682569 6 C py + 125 -9.682569 7 C py 179 9.682569 10 C py + 16 -6.988265 1 C px 34 -6.988265 2 C px + 142 6.988265 8 C px 160 6.988265 9 C px + + Vector 117 Occ=0.000000D+00 E= 8.407498D-01 Symmetry=b3u + MO Center= 2.6D-14, 4.1D-14, 1.4D-15, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 9.943763 1 C s 33 -9.943763 2 C s + 141 9.943763 8 C s 159 -9.943763 9 C s + 69 5.468278 4 C s 87 -5.468278 5 C s + 3 -3.097465 1 C s 21 3.097465 2 C s + 129 -3.097465 8 C s 147 3.097465 9 C s + + Vector 118 Occ=0.000000D+00 E= 8.427784D-01 Symmetry=au + MO Center= -1.4D-15, -2.5D-14, -1.2D-14, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.848192 1 C pz 36 -1.848192 2 C pz + 144 -1.848192 8 C pz 162 1.848192 9 C pz + 54 1.736826 3 C pz 108 -1.736826 6 C pz + 126 1.736826 7 C pz 180 -1.736826 10 C pz + 45 -1.106020 3 C pz 99 1.106020 6 C pz + + Vector 119 Occ=0.000000D+00 E= 8.436043D-01 Symmetry=ag + MO Center= 2.4D-12, -7.5D-12, -7.9D-17, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.604190 4 C s 75 6.604190 5 C s + 69 6.560852 4 C s 87 6.560852 5 C s + 70 -5.403322 4 C px 88 5.403322 5 C px + 39 -3.677124 3 C s 93 -3.677124 6 C s + 111 -3.677124 7 C s 165 -3.677124 10 C s + + Vector 120 Occ=0.000000D+00 E= 8.480498D-01 Symmetry=b2u + MO Center= -2.3D-13, -2.6D-13, 8.1D-17, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.894262 3 C s 93 5.894262 6 C s + 111 -5.894262 7 C s 165 -5.894262 10 C s + 71 4.499204 4 C py 89 4.499204 5 C py + 3 -4.050100 1 C s 21 -4.050100 2 C s + 129 4.050100 8 C s 147 4.050100 9 C s + + Vector 121 Occ=0.000000D+00 E= 8.606081D-01 Symmetry=b1g + MO Center= -1.6D-13, -9.6D-14, 9.4D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.898434 4 C py 89 -17.898434 5 C py + 53 14.424233 3 C py 107 -14.424233 6 C py + 125 -14.424233 7 C py 179 14.424233 10 C py + 16 -11.979914 1 C px 34 -11.979914 2 C px + 142 11.979914 8 C px 160 11.979914 9 C px + + Vector 122 Occ=0.000000D+00 E= 8.624075D-01 Symmetry=ag + MO Center= 7.8D-13, -7.9D-12, -6.0D-17, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 10.594992 4 C s 87 10.594992 5 C s + 15 -4.093796 1 C s 33 -4.093796 2 C s + 141 -4.093796 8 C s 159 -4.093796 9 C s + 3 3.336021 1 C s 21 3.336021 2 C s + 129 3.336021 8 C s 147 3.336021 9 C s + + Vector 123 Occ=0.000000D+00 E= 8.769395D-01 Symmetry=ag + MO Center= -2.3D-11, 5.1D-11, -1.4D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -22.235895 4 C s 87 -22.235895 5 C s + 51 21.121840 3 C s 105 21.121840 6 C s + 123 21.121840 7 C s 177 21.121840 10 C s + 15 -9.951135 1 C s 33 -9.951135 2 C s + 141 -9.951135 8 C s 159 -9.951135 9 C s + + Vector 124 Occ=0.000000D+00 E= 8.815965D-01 Symmetry=b2g + MO Center= -2.3D-14, 3.7D-14, -2.4D-16, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 5.078387 4 C pz 90 -5.078387 5 C pz + 63 -2.461676 4 C pz 81 2.461676 5 C pz + 54 -1.886860 3 C pz 108 1.886860 6 C pz + 126 1.886860 7 C pz 180 -1.886860 10 C pz + 18 -1.076731 1 C pz 36 1.076731 2 C pz + + Vector 125 Occ=0.000000D+00 E= 8.836206D-01 Symmetry=b3u + MO Center= -3.5D-12, -1.4D-13, -1.8D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.685369 1 C s 33 -6.685369 2 C s + 141 6.685369 8 C s 159 -6.685369 9 C s + 57 5.457891 4 C s 75 -5.457891 5 C s + 16 -4.652010 1 C px 34 -4.652010 2 C px + 142 -4.652010 8 C px 160 -4.652010 9 C px + + Vector 126 Occ=0.000000D+00 E= 8.867391D-01 Symmetry=b1g + MO Center= 4.0D-13, -5.8D-12, 6.3D-16, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.478134 4 C py 89 -17.478134 5 C py + 15 -9.181695 1 C s 33 9.181695 2 C s + 141 9.181695 8 C s 159 -9.181695 9 C s + 51 8.218059 3 C s 105 -8.218059 6 C s + 123 8.218059 7 C s 177 -8.218059 10 C s + + Vector 127 Occ=0.000000D+00 E= 8.941169D-01 Symmetry=b2u + MO Center= -9.6D-13, 5.6D-12, 4.3D-17, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 4.918067 4 C py 89 4.918067 5 C py + 15 3.971460 1 C s 33 3.971460 2 C s + 141 -3.971460 8 C s 159 -3.971460 9 C s + 182 2.241286 11 H s 187 2.241286 12 H s + 207 -2.241286 16 H s 212 -2.241286 17 H s + + Vector 128 Occ=0.000000D+00 E= 8.955167D-01 Symmetry=b3u + MO Center= 1.7D-11, 2.3D-12, 1.8D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 22.888143 1 C s 33 -22.888143 2 C s + 141 22.888143 8 C s 159 -22.888143 9 C s + 69 20.233280 4 C s 87 -20.233280 5 C s + 17 9.448788 1 C py 35 -9.448788 2 C py + 143 -9.448788 8 C py 161 9.448788 9 C py + + Vector 129 Occ=0.000000D+00 E= 9.008253D-01 Symmetry=b2u + MO Center= -1.0D-11, -4.9D-11, 1.3D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 26.361935 3 C s 105 26.361935 6 C s + 123 -26.361935 7 C s 177 -26.361935 10 C s + 15 -13.780838 1 C s 33 -13.780838 2 C s + 141 13.780838 8 C s 159 13.780838 9 C s + 52 9.125307 3 C px 106 -9.125307 6 C px + + Vector 130 Occ=0.000000D+00 E= 9.111241D-01 Symmetry=ag + MO Center= -5.0D-12, -3.6D-12, 1.4D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.888617 3 C s 105 5.888617 6 C s + 123 5.888617 7 C s 177 5.888617 10 C s + 69 -5.390556 4 C s 87 -5.390556 5 C s + 57 -3.389861 4 C s 75 -3.389861 5 C s + 15 -3.321770 1 C s 33 -3.321770 2 C s + + Vector 131 Occ=0.000000D+00 E= 9.205543D-01 Symmetry=b1g + MO Center= 1.4D-11, -3.9D-12, 1.4D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 14.753716 3 C py 107 -14.753716 6 C py + 125 -14.753716 7 C py 179 14.753716 10 C py + 16 -11.386477 1 C px 34 -11.386477 2 C px + 142 11.386477 8 C px 160 11.386477 9 C px + 39 -9.637056 3 C s 93 9.637056 6 C s + + Vector 132 Occ=0.000000D+00 E= 9.380783D-01 Symmetry=b2u + MO Center= 5.7D-13, 4.3D-12, -1.6D-17, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.716205 3 C s 105 10.716205 6 C s + 123 -10.716205 7 C s 177 -10.716205 10 C s + 15 -5.961202 1 C s 33 -5.961202 2 C s + 141 5.961202 8 C s 159 5.961202 9 C s + 71 3.544836 4 C py 89 3.544836 5 C py + + Vector 133 Occ=0.000000D+00 E= 9.885481D-01 Symmetry=b3u + MO Center= 2.5D-12, 2.5D-10, 7.0D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 25.827103 4 C px 88 25.827103 5 C px + 16 -12.625027 1 C px 34 -12.625027 2 C px + 142 -12.625027 8 C px 160 -12.625027 9 C px + 53 12.341087 3 C py 107 -12.341087 6 C py + 125 12.341087 7 C py 179 -12.341087 10 C py + + Vector 134 Occ=0.000000D+00 E= 9.919616D-01 Symmetry=b1g + MO Center= 1.4D-12, -2.5D-10, -1.4D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.814131 4 C py 89 -15.814131 5 C py + 53 13.370496 3 C py 107 -13.370496 6 C py + 125 -13.370496 7 C py 179 13.370496 10 C py + 16 -11.132708 1 C px 34 -11.132708 2 C px + 142 11.132708 8 C px 160 11.132708 9 C px + + Vector 135 Occ=0.000000D+00 E= 1.095268D+00 Symmetry=b3u + MO Center= 2.9D-13, 2.3D-12, -4.2D-18, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 9.650198 4 C px 88 9.650198 5 C px + 53 7.031888 3 C py 107 -7.031888 6 C py + 125 7.031888 7 C py 179 -7.031888 10 C py + 69 -6.663948 4 C s 87 6.663948 5 C s + 57 5.978285 4 C s 75 -5.978285 5 C s + + Vector 136 Occ=0.000000D+00 E= 1.152981D+00 Symmetry=b2u + MO Center= -4.4D-14, -1.3D-13, 2.1D-18, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.862613 3 C s 93 2.862613 6 C s + 111 -2.862613 7 C s 165 -2.862613 10 C s + 62 2.406354 4 C py 80 2.406354 5 C py + 71 2.381361 4 C py 89 2.381361 5 C py + 3 -1.697185 1 C s 21 -1.697185 2 C s + + Vector 137 Occ=0.000000D+00 E= 1.166511D+00 Symmetry=b1g + MO Center= -3.0D-13, -6.1D-13, -3.2D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.152799 3 C py 107 -7.152799 6 C py + 125 -7.152799 7 C py 179 7.152799 10 C py + 71 6.365967 4 C py 89 -6.365967 5 C py + 16 -6.025618 1 C px 34 -6.025618 2 C px + 142 6.025618 8 C px 160 6.025618 9 C px + + Vector 138 Occ=0.000000D+00 E= 1.193175D+00 Symmetry=ag + MO Center= -7.5D-14, -1.1D-12, 1.3D-17, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 9.497949 4 C s 75 9.497949 5 C s + 39 -5.389483 3 C s 93 -5.389483 6 C s + 111 -5.389483 7 C s 165 -5.389483 10 C s + 69 5.043023 4 C s 87 5.043023 5 C s + 51 -3.946482 3 C s 105 -3.946482 6 C s + + Vector 139 Occ=0.000000D+00 E= 1.213866D+00 Symmetry=b3g + MO Center= -2.3D-13, 3.5D-13, 9.6D-17, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.218971 13 H pz 200 0.218971 14 H pz + 205 -0.218971 15 H pz 220 -0.218971 18 H pz + 65 0.197897 4 C d -1 83 0.197897 5 C d -1 + 49 0.194424 3 C d 1 103 -0.194424 6 C d 1 + 121 0.194424 7 C d 1 175 -0.194424 10 C d 1 + + Vector 140 Occ=0.000000D+00 E= 1.260917D+00 Symmetry=b1u + MO Center= -2.4D-13, 9.8D-14, 6.5D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 -0.250707 11 H pz 190 -0.250707 12 H pz + 210 -0.250707 16 H pz 215 -0.250707 17 H pz + 11 0.229363 1 C d -1 29 0.229363 2 C d -1 + 137 -0.229363 8 C d -1 155 -0.229363 9 C d -1 + 67 -0.186052 4 C d 1 85 0.186052 5 C d 1 + + Vector 141 Occ=0.000000D+00 E= 1.293188D+00 Symmetry=au + MO Center= 1.5D-13, 6.1D-13, -3.9D-18, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.289403 13 H pz 200 -0.289403 14 H pz + 205 0.289403 15 H pz 220 -0.289403 18 H pz + 49 0.232945 3 C d 1 103 0.232945 6 C d 1 + 121 -0.232945 7 C d 1 175 -0.232945 10 C d 1 + 65 0.158286 4 C d -1 83 -0.158286 5 C d -1 + + Vector 142 Occ=0.000000D+00 E= 1.293266D+00 Symmetry=b1u + MO Center= -1.0D-14, 4.3D-13, -6.0D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.304908 4 C d 1 85 -0.304908 5 C d 1 + 13 0.259044 1 C d 1 31 -0.259044 2 C d 1 + 139 0.259044 8 C d 1 157 -0.259044 9 C d 1 + 47 0.181711 3 C d -1 101 0.181711 6 C d -1 + 119 -0.181711 7 C d -1 173 -0.181711 10 C d -1 + + Vector 143 Occ=0.000000D+00 E= 1.319936D+00 Symmetry=ag + MO Center= 1.4D-13, -4.9D-12, -7.7D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.969857 3 C px 97 -2.969857 6 C px + 115 -2.969857 7 C px 169 2.969857 10 C px + 61 -2.453497 4 C px 79 2.453497 5 C px + 51 1.681485 3 C s 105 1.681485 6 C s + 123 1.681485 7 C s 177 1.681485 10 C s + + Vector 144 Occ=0.000000D+00 E= 1.320731D+00 Symmetry=b3g + MO Center= -2.6D-13, -4.6D-13, 1.2D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.275305 4 C d -1 83 0.275305 5 C d -1 + 47 -0.244595 3 C d -1 101 -0.244595 6 C d -1 + 119 -0.244595 7 C d -1 173 -0.244595 10 C d -1 + 11 0.201187 1 C d -1 29 0.201187 2 C d -1 + 137 0.201187 8 C d -1 155 0.201187 9 C d -1 + + Vector 145 Occ=0.000000D+00 E= 1.325087D+00 Symmetry=b2g + MO Center= 1.5D-13, -4.1D-13, 1.0D-16, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.631829 4 C pz 90 -0.631829 5 C pz + 185 -0.243823 11 H pz 190 0.243823 12 H pz + 210 -0.243823 16 H pz 215 0.243823 17 H pz + 54 -0.221365 3 C pz 108 0.221365 6 C pz + 126 0.221365 7 C pz 180 -0.221365 10 C pz + + Vector 146 Occ=0.000000D+00 E= 1.335066D+00 Symmetry=b3g + MO Center= 6.7D-14, -1.0D-13, -1.9D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.266454 1 C d 1 31 -0.266454 2 C d 1 + 139 -0.266454 8 C d 1 157 0.266454 9 C d 1 + 185 -0.225700 11 H pz 190 -0.225700 12 H pz + 210 0.225700 16 H pz 215 0.225700 17 H pz + 195 0.204984 13 H pz 200 0.204984 14 H pz + + Vector 147 Occ=0.000000D+00 E= 1.347105D+00 Symmetry=b2u + MO Center= -3.6D-15, 5.5D-12, -5.2D-17, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.951752 3 C s 93 5.951752 6 C s + 111 -5.951752 7 C s 165 -5.951752 10 C s + 62 4.913306 4 C py 80 4.913306 5 C py + 43 4.828537 3 C px 97 -4.828537 6 C px + 115 4.828537 7 C px 169 -4.828537 10 C px + + Vector 148 Occ=0.000000D+00 E= 1.380771D+00 Symmetry=b1u + MO Center= 6.3D-14, -3.1D-13, 1.3D-16, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.298491 13 H pz 200 0.298491 14 H pz + 205 0.298491 15 H pz 220 0.298491 18 H pz + 67 -0.271070 4 C d 1 85 0.271070 5 C d 1 + 45 -0.175973 3 C pz 99 -0.175973 6 C pz + 117 -0.175973 7 C pz 171 -0.175973 10 C pz + + Vector 149 Occ=0.000000D+00 E= 1.388431D+00 Symmetry=au + MO Center= 2.6D-13, -1.6D-13, -4.9D-16, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.257044 3 C d -1 65 -0.257812 4 C d -1 + 83 0.257812 5 C d -1 101 -0.257044 6 C d -1 + 119 -0.257044 7 C d -1 173 0.257044 10 C d -1 + 185 -0.233497 11 H pz 190 0.233497 12 H pz + 210 0.233497 16 H pz 215 -0.233497 17 H pz + + Vector 150 Occ=0.000000D+00 E= 1.412850D+00 Symmetry=b1g + MO Center= -8.4D-13, -1.0D-11, 5.1D-16, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.069142 3 C py 107 -6.069142 6 C py + 125 -6.069142 7 C py 179 6.069142 10 C py + 62 -5.982121 4 C py 80 5.982121 5 C py + 16 -4.808965 1 C px 34 -4.808965 2 C px + 142 4.808965 8 C px 160 4.808965 9 C px + + Vector 151 Occ=0.000000D+00 E= 1.423734D+00 Symmetry=b3u + MO Center= -4.6D-15, 1.1D-11, -5.9D-17, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 13.528334 4 C px 79 13.528334 5 C px + 15 10.744956 1 C s 33 -10.744956 2 C s + 141 10.744956 8 C s 159 -10.744956 9 C s + 69 10.608763 4 C s 87 -10.608763 5 C s + 39 7.037555 3 C s 93 -7.037555 6 C s + + Vector 152 Occ=0.000000D+00 E= 1.603193D+00 Symmetry=b3u + MO Center= -3.9D-13, -5.9D-13, 4.9D-18, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 24.371495 4 C s 75 -24.371495 5 C s + 3 -13.185864 1 C s 21 13.185864 2 C s + 129 -13.185864 8 C s 147 13.185864 9 C s + 39 -10.545657 3 C s 93 10.545657 6 C s + 111 10.545657 7 C s 165 -10.545657 10 C s + + Vector 153 Occ=0.000000D+00 E= 1.660491D+00 Symmetry=b1g + MO Center= 1.6D-12, -9.9D-13, 2.1D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 18.831659 3 C s 93 -18.831659 6 C s + 111 18.831659 7 C s 165 -18.831659 10 C s + 62 18.183429 4 C py 80 -18.183429 5 C py + 3 14.731389 1 C s 21 -14.731389 2 C s + 129 -14.731389 8 C s 147 14.731389 9 C s + + Vector 154 Occ=0.000000D+00 E= 1.710523D+00 Symmetry=ag + MO Center= 3.3D-13, -7.8D-13, -7.6D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.311402 4 C s 87 5.311402 5 C s + 51 -2.816261 3 C s 105 -2.816261 6 C s + 123 -2.816261 7 C s 177 -2.816261 10 C s + 70 -0.710628 4 C px 88 0.710628 5 C px + 52 -0.698093 3 C px 106 0.698093 6 C px + + Vector 155 Occ=0.000000D+00 E= 1.714371D+00 Symmetry=b2g + MO Center= -2.7D-14, -1.1D-13, 8.7D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.300718 4 C pz 81 -1.300718 5 C pz + 45 -0.868236 3 C pz 99 0.868236 6 C pz + 117 0.868236 7 C pz 171 -0.868236 10 C pz + 9 -0.719204 1 C pz 27 0.719204 2 C pz + 135 -0.719204 8 C pz 153 0.719204 9 C pz + + Vector 156 Occ=0.000000D+00 E= 1.722149D+00 Symmetry=b2u + MO Center= -4.5D-13, 7.9D-13, 1.9D-17, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.372940 3 C s 105 1.372940 6 C s + 123 -1.372940 7 C s 177 -1.372940 10 C s + 44 -0.865279 3 C py 98 -0.865279 6 C py + 116 -0.865279 7 C py 170 -0.865279 10 C py + 15 -0.789012 1 C s 33 -0.789012 2 C s + + Vector 157 Occ=0.000000D+00 E= 1.758375D+00 Symmetry=au + MO Center= 4.7D-14, 3.9D-13, -6.4D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.694445 1 C pz 27 -0.694445 2 C pz + 135 -0.694445 8 C pz 153 0.694445 9 C pz + 18 -0.467976 1 C pz 36 0.467976 2 C pz + 144 0.467976 8 C pz 162 -0.467976 9 C pz + 45 0.453332 3 C pz 99 -0.453332 6 C pz + + Vector 158 Occ=0.000000D+00 E= 1.760887D+00 Symmetry=ag + MO Center= 2.5D-13, -3.9D-13, -1.3D-17, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.947852 4 C s 87 1.947852 5 C s + 51 -0.891596 3 C s 105 -0.891596 6 C s + 123 -0.891596 7 C s 177 -0.891596 10 C s + 39 0.741936 3 C s 93 0.741936 6 C s + 111 0.741936 7 C s 165 0.741936 10 C s + + Vector 159 Occ=0.000000D+00 E= 1.781447D+00 Symmetry=b1u + MO Center= 4.6D-14, 9.9D-14, 1.8D-17, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.469745 3 C pz 99 0.469745 6 C pz + 117 0.469745 7 C pz 171 0.469745 10 C pz + 63 -0.409346 4 C pz 81 -0.409346 5 C pz + 67 -0.386292 4 C d 1 85 0.386292 5 C d 1 + 195 -0.290203 13 H pz 200 -0.290203 14 H pz + + Vector 160 Occ=0.000000D+00 E= 1.818440D+00 Symmetry=b2u + MO Center= -3.1D-12, 1.5D-12, 1.2D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.472142 3 C s 105 3.472142 6 C s + 123 -3.472142 7 C s 177 -3.472142 10 C s + 15 -2.166649 1 C s 33 -2.166649 2 C s + 141 2.166649 8 C s 159 2.166649 9 C s + 71 1.421195 4 C py 89 1.421195 5 C py + + Vector 161 Occ=0.000000D+00 E= 1.821744D+00 Symmetry=b2g + MO Center= 1.9D-14, -2.5D-13, 3.3D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.675145 4 C pz 90 -0.675145 5 C pz + 63 -0.535008 4 C pz 81 0.535008 5 C pz + 9 -0.360256 1 C pz 27 0.360256 2 C pz + 135 -0.360256 8 C pz 153 0.360256 9 C pz + 47 0.354311 3 C d -1 101 -0.354311 6 C d -1 + + Vector 162 Occ=0.000000D+00 E= 1.822839D+00 Symmetry=b1g + MO Center= 2.2D-12, 3.0D-13, -1.6D-17, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.565733 4 C py 89 -5.565733 5 C py + 3 4.659409 1 C s 21 -4.659409 2 C s + 129 -4.659409 8 C s 147 4.659409 9 C s + 39 4.606188 3 C s 93 -4.606188 6 C s + 111 4.606188 7 C s 165 -4.606188 10 C s + + Vector 163 Occ=0.000000D+00 E= 1.831709D+00 Symmetry=ag + MO Center= 1.9D-12, -7.0D-12, 4.9D-18, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.187490 4 C s 87 9.187490 5 C s + 51 -5.019979 3 C s 105 -5.019979 6 C s + 123 -5.019979 7 C s 177 -5.019979 10 C s + 70 -2.179347 4 C px 88 2.179347 5 C px + 57 1.441709 4 C s 75 1.441709 5 C s + + Vector 164 Occ=0.000000D+00 E= 1.835420D+00 Symmetry=b3g + MO Center= -6.4D-14, -9.7D-14, -2.7D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.402846 4 C d -1 83 0.402846 5 C d -1 + 45 0.369992 3 C pz 99 0.369992 6 C pz + 117 -0.369992 7 C pz 171 -0.369992 10 C pz + 195 -0.360119 13 H pz 200 -0.360119 14 H pz + 205 0.360119 15 H pz 220 0.360119 18 H pz + + Vector 165 Occ=0.000000D+00 E= 1.841430D+00 Symmetry=b2u + MO Center= 3.8D-15, 5.3D-12, -1.3D-16, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.662917 1 C s 33 2.662917 2 C s + 141 -2.662917 8 C s 159 -2.662917 9 C s + 51 -2.384335 3 C s 105 -2.384335 6 C s + 123 2.384335 7 C s 177 2.384335 10 C s + 39 2.052224 3 C s 93 2.052224 6 C s + + Vector 166 Occ=0.000000D+00 E= 1.870543D+00 Symmetry=ag + MO Center= 2.4D-14, 8.6D-13, 3.5D-18, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.574134 3 C s 105 3.574134 6 C s + 123 3.574134 7 C s 177 3.574134 10 C s + 15 -2.552504 1 C s 33 -2.552504 2 C s + 141 -2.552504 8 C s 159 -2.552504 9 C s + 69 -2.011083 4 C s 87 -2.011083 5 C s + + Vector 167 Occ=0.000000D+00 E= 1.875460D+00 Symmetry=b1g + MO Center= 1.3D-12, 3.1D-13, 8.0D-18, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 6.782038 3 C s 93 -6.782038 6 C s + 111 6.782038 7 C s 165 -6.782038 10 C s + 62 6.328531 4 C py 80 -6.328531 5 C py + 71 5.027431 4 C py 89 -5.027431 5 C py + 15 -2.508990 1 C s 33 2.508990 2 C s + + Vector 168 Occ=0.000000D+00 E= 1.881557D+00 Symmetry=b3u + MO Center= -1.4D-13, -2.1D-13, -2.0D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 7.666701 4 C px 88 7.666701 5 C px + 51 3.583348 3 C s 105 -3.583348 6 C s + 123 -3.583348 7 C s 177 3.583348 10 C s + 69 3.547936 4 C s 87 -3.547936 5 C s + 57 -3.071086 4 C s 75 3.071086 5 C s + + Vector 169 Occ=0.000000D+00 E= 1.882255D+00 Symmetry=b3u + MO Center= -1.5D-13, -2.0D-13, -1.4D-17, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.190747 1 C s 33 -5.190747 2 C s + 141 5.190747 8 C s 159 -5.190747 9 C s + 70 4.571792 4 C px 88 4.571792 5 C px + 16 -3.363419 1 C px 34 -3.363419 2 C px + 142 -3.363419 8 C px 160 -3.363419 9 C px + + Vector 170 Occ=0.000000D+00 E= 1.904618D+00 Symmetry=b2u + MO Center= -2.5D-14, -5.1D-13, 3.3D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.917194 1 C s 21 2.917194 2 C s + 129 -2.917194 8 C s 147 -2.917194 9 C s + 39 -2.358124 3 C s 93 -2.358124 6 C s + 111 2.358124 7 C s 165 2.358124 10 C s + 44 1.794891 3 C py 98 1.794891 6 C py + + Vector 171 Occ=0.000000D+00 E= 1.970437D+00 Symmetry=au + MO Center= -8.4D-13, 5.5D-14, 3.4D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.361277 13 H pz 200 -0.361277 14 H pz + 205 0.361277 15 H pz 220 -0.361277 18 H pz + 49 -0.266978 3 C d 1 103 -0.266978 6 C d 1 + 121 0.266978 7 C d 1 175 0.266978 10 C d 1 + 65 -0.249825 4 C d -1 83 0.249825 5 C d -1 + + Vector 172 Occ=0.000000D+00 E= 1.979599D+00 Symmetry=b3g + MO Center= 8.2D-13, 1.5D-11, 7.5D-17, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.408066 11 H pz 190 0.408066 12 H pz + 210 -0.408066 16 H pz 215 -0.408066 17 H pz + 11 0.269945 1 C d -1 29 0.269945 2 C d -1 + 137 0.269945 8 C d -1 155 0.269945 9 C d -1 + 13 0.219189 1 C d 1 31 -0.219189 2 C d 1 + + Vector 173 Occ=0.000000D+00 E= 1.981519D+00 Symmetry=b1u + MO Center= -1.4D-13, -1.5D-11, 5.8D-19, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.394285 11 H pz 190 0.394285 12 H pz + 210 0.394285 16 H pz 215 0.394285 17 H pz + 11 0.287462 1 C d -1 29 0.287462 2 C d -1 + 137 -0.287462 8 C d -1 155 -0.287462 9 C d -1 + 195 0.224909 13 H pz 200 0.224909 14 H pz + + Vector 174 Occ=0.000000D+00 E= 2.000928D+00 Symmetry=ag + MO Center= 3.0D-12, 1.0D-13, 2.8D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.826139 4 C s 75 4.826139 5 C s + 69 -3.315101 4 C s 87 -3.315101 5 C s + 61 -2.744726 4 C px 79 2.744726 5 C px + 51 2.385724 3 C s 105 2.385724 6 C s + 123 2.385724 7 C s 177 2.385724 10 C s + + Vector 175 Occ=0.000000D+00 E= 2.004094D+00 Symmetry=b3u + MO Center= -3.9D-12, 7.5D-13, -5.0D-17, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 8.168955 1 C s 33 -8.168955 2 C s + 141 8.168955 8 C s 159 -8.168955 9 C s + 69 8.020037 4 C s 87 -8.020037 5 C s + 57 -3.731491 4 C s 75 3.731491 5 C s + 17 2.782808 1 C py 35 -2.782808 2 C py + + Vector 176 Occ=0.000000D+00 E= 2.056967D+00 Symmetry=ag + MO Center= -1.2D-12, -1.1D-13, 9.1D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.712335 4 C s 87 9.712335 5 C s + 51 -8.054911 3 C s 105 -8.054911 6 C s + 123 -8.054911 7 C s 177 -8.054911 10 C s + 15 3.194418 1 C s 33 3.194418 2 C s + 141 3.194418 8 C s 159 3.194418 9 C s + + Vector 177 Occ=0.000000D+00 E= 2.073716D+00 Symmetry=b2g + MO Center= -2.6D-15, -6.5D-14, -2.7D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.958108 4 C pz 90 -0.958108 5 C pz + 49 -0.385906 3 C d 1 103 -0.385906 6 C d 1 + 121 -0.385906 7 C d 1 175 -0.385906 10 C d 1 + 195 0.347460 13 H pz 200 -0.347460 14 H pz + 205 -0.347460 15 H pz 220 0.347460 18 H pz + + Vector 178 Occ=0.000000D+00 E= 2.116484D+00 Symmetry=b2u + MO Center= -6.9D-13, -1.4D-13, 2.7D-18, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.390916 3 C s 105 11.390916 6 C s + 123 -11.390916 7 C s 177 -11.390916 10 C s + 15 -5.870854 1 C s 33 -5.870854 2 C s + 141 5.870854 8 C s 159 5.870854 9 C s + 71 4.625982 4 C py 89 4.625982 5 C py + + Vector 179 Occ=0.000000D+00 E= 2.151875D+00 Symmetry=b1g + MO Center= 1.8D-12, 1.7D-13, 1.4D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 5.799273 4 C py 80 -5.799273 5 C py + 71 4.782316 4 C py 89 -4.782316 5 C py + 44 3.482196 3 C py 98 -3.482196 6 C py + 116 -3.482196 7 C py 170 3.482196 10 C py + 51 3.384023 3 C s 105 -3.384023 6 C s + + Vector 180 Occ=0.000000D+00 E= 2.181031D+00 Symmetry=b3u + MO Center= -1.7D-13, -5.8D-14, 1.1D-17, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 16.525944 4 C px 88 16.525944 5 C px + 53 8.981681 3 C py 107 -8.981681 6 C py + 125 8.981681 7 C py 179 -8.981681 10 C py + 16 -8.798396 1 C px 34 -8.798396 2 C px + 142 -8.798396 8 C px 160 -8.798396 9 C px + + Vector 181 Occ=0.000000D+00 E= 2.187227D+00 Symmetry=b1g + MO Center= -1.2D-10, 1.6D-12, -1.5D-17, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.071061 3 C py 107 -6.071061 6 C py + 125 -6.071061 7 C py 179 6.071061 10 C py + 16 -4.549770 1 C px 34 -4.549770 2 C px + 142 4.549770 8 C px 160 4.549770 9 C px + 17 -2.274667 1 C py 35 2.274667 2 C py + + Vector 182 Occ=0.000000D+00 E= 2.188173D+00 Symmetry=b2u + MO Center= 1.2D-10, 5.6D-13, 4.7D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.157716 3 C s 105 5.157716 6 C s + 123 -5.157716 7 C s 177 -5.157716 10 C s + 15 -3.375923 1 C s 33 -3.375923 2 C s + 141 3.375923 8 C s 159 3.375923 9 C s + 52 2.257267 3 C px 106 -2.257267 6 C px + + Vector 183 Occ=0.000000D+00 E= 2.205518D+00 Symmetry=b3u + MO Center= 1.3D-12, 1.5D-14, -5.8D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 2.956238 4 C s 75 -2.956238 5 C s + 69 -2.066089 4 C s 87 2.066089 5 C s + 3 -2.014777 1 C s 21 2.014777 2 C s + 129 -2.014777 8 C s 147 2.014777 9 C s + 61 1.704963 4 C px 79 1.704963 5 C px + + Vector 184 Occ=0.000000D+00 E= 2.206279D+00 Symmetry=b1u + MO Center= 8.5D-14, 7.2D-14, 2.6D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.356208 3 C d 1 103 -0.356208 6 C d 1 + 121 -0.356208 7 C d 1 175 0.356208 10 C d 1 + 47 -0.318721 3 C d -1 101 -0.318721 6 C d -1 + 119 0.318721 7 C d -1 173 0.318721 10 C d -1 + 195 -0.248196 13 H pz 200 -0.248196 14 H pz + + Vector 185 Occ=0.000000D+00 E= 2.208176D+00 Symmetry=ag + MO Center= -6.0D-13, -1.2D-12, -2.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.200688 4 C s 75 4.200688 5 C s + 3 -1.744935 1 C s 21 -1.744935 2 C s + 129 -1.744935 8 C s 147 -1.744935 9 C s + 44 -1.723063 3 C py 98 -1.723063 6 C py + 116 1.723063 7 C py 170 1.723063 10 C py + + Vector 186 Occ=0.000000D+00 E= 2.264967D+00 Symmetry=b1g + MO Center= 2.1D-13, -2.1D-12, 3.3D-17, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 12.647750 4 C py 89 -12.647750 5 C py + 53 8.513305 3 C py 107 -8.513305 6 C py + 125 -8.513305 7 C py 179 8.513305 10 C py + 16 -7.467274 1 C px 34 -7.467274 2 C px + 142 7.467274 8 C px 160 7.467274 9 C px + + Vector 187 Occ=0.000000D+00 E= 2.271054D+00 Symmetry=b2u + MO Center= 1.9D-13, 1.2D-12, -2.1D-19, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.558013 3 C s 105 2.558013 6 C s + 123 -2.558013 7 C s 177 -2.558013 10 C s + 62 2.227399 4 C py 80 2.227399 5 C py + 3 2.146662 1 C s 21 2.146662 2 C s + 129 -2.146662 8 C s 147 -2.146662 9 C s + + Vector 188 Occ=0.000000D+00 E= 2.292308D+00 Symmetry=b2g + MO Center= -2.0D-14, 1.9D-13, -2.2D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.648202 4 C d 1 85 0.648202 5 C d 1 + 72 0.561016 4 C pz 90 -0.561016 5 C pz + 13 0.297086 1 C d 1 31 0.297086 2 C d 1 + 139 0.297086 8 C d 1 157 0.297086 9 C d 1 + 11 -0.245206 1 C d -1 29 0.245206 2 C d -1 + + Vector 189 Occ=0.000000D+00 E= 2.320382D+00 Symmetry=b3g + MO Center= -1.9D-14, 4.5D-13, 4.8D-17, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.450160 3 C d -1 101 0.450160 6 C d -1 + 119 0.450160 7 C d -1 173 0.450160 10 C d -1 + 11 0.328684 1 C d -1 29 0.328684 2 C d -1 + 137 0.328684 8 C d -1 155 0.328684 9 C d -1 + 65 0.273780 4 C d -1 83 0.273780 5 C d -1 + + Vector 190 Occ=0.000000D+00 E= 2.323924D+00 Symmetry=au + MO Center= -3.8D-14, -3.7D-14, 2.9D-17, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.469614 1 C d 1 31 0.469614 2 C d 1 + 139 -0.469614 8 C d 1 157 -0.469614 9 C d 1 + 65 -0.397181 4 C d -1 83 0.397181 5 C d -1 + 185 0.194816 11 H pz 190 -0.194816 12 H pz + 210 -0.194816 16 H pz 215 0.194816 17 H pz + + Vector 191 Occ=0.000000D+00 E= 2.388932D+00 Symmetry=b3u + MO Center= -3.6D-14, -5.4D-13, 2.7D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.729031 4 C s 87 -7.729031 5 C s + 15 7.446273 1 C s 33 -7.446273 2 C s + 141 7.446273 8 C s 159 -7.446273 9 C s + 61 7.185264 4 C px 79 7.185264 5 C px + 39 3.875164 3 C s 93 -3.875164 6 C s + + Vector 192 Occ=0.000000D+00 E= 2.397128D+00 Symmetry=b1u + MO Center= -5.6D-14, -2.7D-13, 7.1D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.383318 3 C d -1 101 0.383318 6 C d -1 + 119 -0.383318 7 C d -1 173 -0.383318 10 C d -1 + 11 0.347450 1 C d -1 29 0.347450 2 C d -1 + 137 -0.347450 8 C d -1 155 -0.347450 9 C d -1 + 49 0.292143 3 C d 1 103 -0.292143 6 C d 1 + + Vector 193 Occ=0.000000D+00 E= 2.419492D+00 Symmetry=b1g + MO Center= 8.2D-14, -2.2D-14, -1.9D-17, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.669101 3 C py 107 -2.669101 6 C py + 125 -2.669101 7 C py 179 2.669101 10 C py + 71 2.313385 4 C py 89 -2.313385 5 C py + 16 -1.471870 1 C px 34 -1.471870 2 C px + 142 1.471870 8 C px 160 1.471870 9 C px + + Vector 194 Occ=0.000000D+00 E= 2.427036D+00 Symmetry=ag + MO Center= -5.3D-13, -4.3D-13, -6.3D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -4.215245 4 C s 87 -4.215245 5 C s + 51 3.905714 3 C s 105 3.905714 6 C s + 123 3.905714 7 C s 177 3.905714 10 C s + 57 -2.634878 4 C s 75 -2.634878 5 C s + 15 -1.796301 1 C s 33 -1.796301 2 C s + + Vector 195 Occ=0.000000D+00 E= 2.428199D+00 Symmetry=b3g + MO Center= -7.3D-14, -2.7D-13, -6.2D-17, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.448361 4 C d -1 83 -0.448361 5 C d -1 + 49 0.443181 3 C d 1 103 -0.443181 6 C d 1 + 121 0.443181 7 C d 1 175 -0.443181 10 C d 1 + 195 -0.229802 13 H pz 200 -0.229802 14 H pz + 205 0.229802 15 H pz 220 0.229802 18 H pz + + Vector 196 Occ=0.000000D+00 E= 2.480582D+00 Symmetry=b2g + MO Center= 7.6D-14, 1.0D-13, 3.6D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.421163 1 C d 1 31 0.421163 2 C d 1 + 72 0.419323 4 C pz 90 -0.419323 5 C pz + 139 0.421163 8 C d 1 157 0.421163 9 C d 1 + 11 0.316645 1 C d -1 29 -0.316645 2 C d -1 + 137 -0.316645 8 C d -1 155 0.316645 9 C d -1 + + Vector 197 Occ=0.000000D+00 E= 2.540512D+00 Symmetry=au + MO Center= 1.3D-13, -4.7D-14, 3.0D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.466920 1 C d -1 29 -0.466920 2 C d -1 + 137 0.466920 8 C d -1 155 -0.466920 9 C d -1 + 49 -0.305621 3 C d 1 103 -0.305621 6 C d 1 + 121 0.305621 7 C d 1 175 0.305621 10 C d 1 + 47 -0.258796 3 C d -1 101 0.258796 6 C d -1 + + Vector 198 Occ=0.000000D+00 E= 2.581150D+00 Symmetry=b3u + MO Center= 5.0D-14, -1.5D-12, 2.8D-18, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 8.119345 4 C s 75 -8.119345 5 C s + 15 -5.625579 1 C s 33 5.625579 2 C s + 141 -5.625579 8 C s 159 5.625579 9 C s + 69 -4.620368 4 C s 87 4.620368 5 C s + 61 3.482404 4 C px 79 3.482404 5 C px + + Vector 199 Occ=0.000000D+00 E= 2.630385D+00 Symmetry=b2u + MO Center= 1.3D-13, -1.3D-14, -6.3D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 3.488237 3 C s 93 3.488237 6 C s + 111 -3.488237 7 C s 165 -3.488237 10 C s + 51 -2.213286 3 C s 105 -2.213286 6 C s + 123 2.213286 7 C s 177 2.213286 10 C s + 62 1.942785 4 C py 80 1.942785 5 C py + + Vector 200 Occ=0.000000D+00 E= 2.647469D+00 Symmetry=b1g + MO Center= 2.8D-13, 1.6D-12, -2.7D-18, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.135785 1 C s 21 -3.135785 2 C s + 129 -3.135785 8 C s 147 3.135785 9 C s + 71 2.050959 4 C py 89 -2.050959 5 C py + 15 -1.959940 1 C s 33 1.959940 2 C s + 141 1.959940 8 C s 159 -1.959940 9 C s + + Vector 201 Occ=0.000000D+00 E= 2.662928D+00 Symmetry=au + MO Center= 4.6D-14, 2.7D-14, 1.2D-17, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.527662 4 C d -1 83 -0.527662 5 C d -1 + 13 0.346945 1 C d 1 31 0.346945 2 C d 1 + 139 -0.346945 8 C d 1 157 -0.346945 9 C d 1 + 47 0.323785 3 C d -1 101 -0.323785 6 C d -1 + 119 -0.323785 7 C d -1 173 0.323785 10 C d -1 + + Vector 202 Occ=0.000000D+00 E= 2.679929D+00 Symmetry=ag + MO Center= -5.2D-14, -1.2D-13, -4.4D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 3.886296 4 C s 75 3.886296 5 C s + 39 -3.366613 3 C s 93 -3.366613 6 C s + 111 -3.366613 7 C s 165 -3.366613 10 C s + 51 1.467654 3 C s 105 1.467654 6 C s + 123 1.467654 7 C s 177 1.467654 10 C s + + Vector 203 Occ=0.000000D+00 E= 2.708658D+00 Symmetry=b2g + MO Center= 5.7D-14, -2.9D-13, 6.1D-17, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.530725 4 C d 1 85 0.530725 5 C d 1 + 47 -0.383818 3 C d -1 101 0.383818 6 C d -1 + 119 -0.383818 7 C d -1 173 0.383818 10 C d -1 + 11 0.286309 1 C d -1 29 -0.286309 2 C d -1 + 137 -0.286309 8 C d -1 155 0.286309 9 C d -1 + + Vector 204 Occ=0.000000D+00 E= 2.758815D+00 Symmetry=b2u + MO Center= -3.9D-13, 1.2D-13, 4.9D-18, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.420615 3 C s 105 3.420615 6 C s + 123 -3.420615 7 C s 177 -3.420615 10 C s + 71 1.517104 4 C py 89 1.517104 5 C py + 52 1.178272 3 C px 106 -1.178272 6 C px + 124 1.178272 7 C px 178 -1.178272 10 C px + + Vector 205 Occ=0.000000D+00 E= 2.777062D+00 Symmetry=ag + MO Center= 3.4D-13, 3.2D-12, -6.3D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.613126 4 C s 87 1.613126 5 C s + 51 -1.271816 3 C s 105 -1.271816 6 C s + 123 -1.271816 7 C s 177 -1.271816 10 C s + 3 -0.832909 1 C s 21 -0.832909 2 C s + 129 -0.832909 8 C s 147 -0.832909 9 C s + + Vector 206 Occ=0.000000D+00 E= 2.795665D+00 Symmetry=b2u + MO Center= -4.2D-13, -3.0D-12, -7.7D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.293941 4 C py 89 1.293941 5 C py + 15 1.281822 1 C s 33 1.281822 2 C s + 141 -1.281822 8 C s 159 -1.281822 9 C s + 182 0.824607 11 H s 187 0.824607 12 H s + 207 -0.824607 16 H s 212 -0.824607 17 H s + + Vector 207 Occ=0.000000D+00 E= 2.806151D+00 Symmetry=b3u + MO Center= -3.7D-13, -6.9D-14, -7.5D-18, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.693245 4 C px 79 2.693245 5 C px + 15 -1.859194 1 C s 33 1.859194 2 C s + 141 -1.859194 8 C s 159 1.859194 9 C s + 3 1.363160 1 C s 21 -1.363160 2 C s + 129 1.363160 8 C s 147 -1.363160 9 C s + + Vector 208 Occ=0.000000D+00 E= 2.827664D+00 Symmetry=b1g + MO Center= 2.6D-13, -2.1D-13, 3.9D-18, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.519744 3 C py 107 -4.519744 6 C py + 125 -4.519744 7 C py 179 4.519744 10 C py + 16 -3.668093 1 C px 34 -3.668093 2 C px + 142 3.668093 8 C px 160 3.668093 9 C px + 71 3.634211 4 C py 89 -3.634211 5 C py + + Vector 209 Occ=0.000000D+00 E= 2.919123D+00 Symmetry=b3u + MO Center= 7.3D-13, -4.3D-13, 1.3D-17, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.208968 4 C s 75 -6.208968 5 C s + 39 -4.719569 3 C s 93 4.719569 6 C s + 111 4.719569 7 C s 165 -4.719569 10 C s + 3 -4.179920 1 C s 21 4.179920 2 C s + 129 -4.179920 8 C s 147 4.179920 9 C s + + Vector 210 Occ=0.000000D+00 E= 2.922519D+00 Symmetry=ag + MO Center= -7.7D-13, 2.1D-13, -1.5D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.790332 1 C s 33 1.790332 2 C s + 141 1.790332 8 C s 159 1.790332 9 C s + 51 -1.324017 3 C s 105 -1.324017 6 C s + 123 -1.324017 7 C s 177 -1.324017 10 C s + 69 -0.904414 4 C s 87 -0.904414 5 C s + + Vector 211 Occ=0.000000D+00 E= 2.955031D+00 Symmetry=b3u + MO Center= 9.2D-14, 5.7D-14, -2.5D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 4.695499 4 C px 79 4.695499 5 C px + 15 4.662207 1 C s 33 -4.662207 2 C s + 141 4.662207 8 C s 159 -4.662207 9 C s + 69 3.595334 4 C s 87 -3.595334 5 C s + 57 3.464188 4 C s 75 -3.464188 5 C s + + Vector 212 Occ=0.000000D+00 E= 3.018146D+00 Symmetry=b1g + MO Center= -3.3D-14, 2.3D-13, -5.7D-19, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 -2.241044 4 C py 80 2.241044 5 C py + 53 2.139552 3 C py 107 -2.139552 6 C py + 125 -2.139552 7 C py 179 2.139552 10 C py + 39 -1.680792 3 C s 93 1.680792 6 C s + 111 -1.680792 7 C s 165 1.680792 10 C s + + Vector 213 Occ=0.000000D+00 E= 3.110311D+00 Symmetry=b1g + MO Center= -1.2D-13, -6.9D-14, 3.2D-18, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.192362 1 C px 34 1.192362 2 C px + 142 -1.192362 8 C px 160 -1.192362 9 C px + 53 -1.168722 3 C py 107 1.168722 6 C py + 125 1.168722 7 C py 179 -1.168722 10 C py + 62 -0.951048 4 C py 80 0.951048 5 C py + + Vector 214 Occ=0.000000D+00 E= 3.148017D+00 Symmetry=b2u + MO Center= 1.7D-13, -2.6D-13, -1.6D-18, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.998951 3 C s 105 3.998951 6 C s + 123 -3.998951 7 C s 177 -3.998951 10 C s + 15 -2.425370 1 C s 33 -2.425370 2 C s + 141 2.425370 8 C s 159 2.425370 9 C s + 52 1.529744 3 C px 106 -1.529744 6 C px + + Vector 215 Occ=0.000000D+00 E= 3.178930D+00 Symmetry=ag + MO Center= 7.3D-14, -4.0D-14, -6.6D-19, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.617026 4 C s 87 -2.617026 5 C s + 51 2.474733 3 C s 105 2.474733 6 C s + 123 2.474733 7 C s 177 2.474733 10 C s + 15 -1.167551 1 C s 33 -1.167551 2 C s + 141 -1.167551 8 C s 159 -1.167551 9 C s + + Vector 216 Occ=0.000000D+00 E= 3.265195D+00 Symmetry=b3u + MO Center= 9.1D-14, -2.7D-14, 7.5D-19, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.606508 1 C s 33 -2.606508 2 C s + 141 2.606508 8 C s 159 -2.606508 9 C s + 69 2.369178 4 C s 87 -2.369178 5 C s + 61 -1.694601 4 C px 79 -1.694601 5 C px + 57 -1.331523 4 C s 75 1.331523 5 C s + + Vector 217 Occ=0.000000D+00 E= 3.571991D+00 Symmetry=b3u + MO Center= -1.6D-14, 2.7D-13, 2.1D-18, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -2.483579 4 C s 75 2.483579 5 C s + 15 2.308804 1 C s 33 -2.308804 2 C s + 69 2.297749 4 C s 87 -2.297749 5 C s + 141 2.308804 8 C s 159 -2.308804 9 C s + 3 1.417574 1 C s 21 -1.417574 2 C s + + Vector 218 Occ=0.000000D+00 E= 3.686094D+00 Symmetry=b1g + MO Center= -3.0D-15, -2.2D-13, 1.1D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.209954 3 C s 93 -2.209954 6 C s + 111 2.209954 7 C s 165 -2.209954 10 C s + 3 2.019494 1 C s 21 -2.019494 2 C s + 129 -2.019494 8 C s 147 2.019494 9 C s + 62 1.923157 4 C py 80 -1.923157 5 C py + + + center of mass + -------------- + x = -0.00000000 y = -0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 1452.253464122379 0.000000000000 0.000000000000 + 0.000000000000 576.401310952206 0.000000000000 + 0.000000000000 0.000000000000 2028.654775074586 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -38.505188 -190.866332 -190.866332 343.227476 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -38.410687 -428.030203 -428.030203 817.649720 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -48.227764 -24.113882 -24.113882 0.000000 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + naphthalene in ma-SVP basis set + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.336590 -4.571370 0.000000 -0.003118 0.007821 0.000000 + 2 C -1.336590 -4.571370 0.000000 0.003118 0.007821 0.000000 + 3 C -2.646767 -2.341846 0.000000 0.004377 -0.001415 0.000000 + 4 C -1.332338 0.000000 0.000000 0.011973 0.000000 0.000000 + 5 C 1.332338 0.000000 0.000000 -0.011973 -0.000000 0.000000 + 6 C 2.646767 -2.341846 0.000000 -0.004377 -0.001415 0.000000 + 7 C 2.646767 2.341846 0.000000 -0.004377 0.001415 0.000000 + 8 C 1.336590 4.571370 0.000000 -0.003118 -0.007821 0.000000 + 9 C -1.336590 4.571370 0.000000 0.003118 -0.007821 0.000000 + 10 C -2.646767 2.341846 0.000000 0.004377 0.001415 0.000000 + 11 H 2.340238 -6.380582 0.000000 0.000590 -0.002821 0.000000 + 12 H -2.340238 -6.380582 0.000000 -0.000590 -0.002821 0.000000 + 13 H -4.717381 -2.326064 0.000000 -0.002862 0.000099 0.000000 + 14 H 4.717381 -2.326064 0.000000 0.002862 0.000099 0.000000 + 15 H 4.717381 2.326064 0.000000 0.002862 -0.000099 0.000000 + 16 H 2.340238 6.380582 0.000000 0.000590 0.002821 0.000000 + 17 H -2.340238 6.380582 0.000000 -0.000590 0.002821 0.000000 + 18 H -4.717381 2.326064 0.000000 -0.002862 -0.000099 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 1.53 | + ---------------------------------------- + | WALL | 0.00 | 1.53 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -385.44466906 0.0D+00 0.01016 0.00203 0.00000 0.00000 9.6 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.41459 -0.00495 + 2 Stretch 1 6 1.36845 -0.00554 + 3 Stretch 1 11 1.09484 0.00275 + 4 Stretch 2 3 1.36845 -0.00554 + 5 Stretch 2 12 1.09484 0.00275 + 6 Stretch 3 4 1.42111 -0.00277 + 7 Stretch 3 13 1.09575 0.00286 + 8 Stretch 4 5 1.41009 -0.01016 + 9 Stretch 4 10 1.42111 -0.00277 + 10 Stretch 5 6 1.42111 -0.00277 + 11 Stretch 5 7 1.42111 -0.00277 + 12 Stretch 6 14 1.09575 0.00286 + 13 Stretch 7 8 1.36845 -0.00554 + 14 Stretch 7 15 1.09575 0.00286 + 15 Stretch 8 9 1.41459 -0.00495 + 16 Stretch 8 16 1.09484 0.00275 + 17 Stretch 9 10 1.36845 -0.00554 + 18 Stretch 9 17 1.09484 0.00275 + 19 Stretch 10 18 1.09575 0.00286 + 20 Bend 1 2 3 120.44057 -0.00008 + 21 Bend 1 2 12 119.01904 -0.00043 + 22 Bend 1 6 5 120.25485 -0.00077 + 23 Bend 1 6 14 120.87725 0.00043 + 24 Bend 2 1 6 120.44057 -0.00008 + 25 Bend 2 1 11 119.01904 -0.00043 + 26 Bend 2 3 4 120.25485 -0.00077 + 27 Bend 2 3 13 120.87725 0.00043 + 28 Bend 3 2 12 120.54040 0.00051 + 29 Bend 3 4 5 119.30458 0.00086 + 30 Bend 3 4 10 121.39084 -0.00171 + 31 Bend 4 3 13 118.86789 0.00034 + 32 Bend 4 5 6 119.30458 0.00086 + 33 Bend 4 5 7 119.30458 0.00086 + 34 Bend 4 10 9 120.25485 -0.00077 + 35 Bend 4 10 18 118.86789 0.00034 + 36 Bend 5 4 10 119.30458 0.00086 + 37 Bend 5 6 14 118.86789 0.00034 + 38 Bend 5 7 8 120.25485 -0.00077 + 39 Bend 5 7 15 118.86789 0.00034 + 40 Bend 6 1 11 120.54040 0.00051 + 41 Bend 6 5 7 121.39084 -0.00171 + 42 Bend 7 8 9 120.44057 -0.00008 + 43 Bend 7 8 16 120.54040 0.00051 + 44 Bend 8 7 15 120.87725 0.00043 + 45 Bend 8 9 10 120.44057 -0.00008 + 46 Bend 8 9 17 119.01904 -0.00043 + 47 Bend 9 8 16 119.01904 -0.00043 + 48 Bend 9 10 18 120.87725 0.00043 + 49 Bend 10 9 17 120.54040 0.00051 + 50 Torsion 1 2 3 4 0.00000 0.00000 + 51 Torsion 1 2 3 13 180.00000 -0.00000 + 52 Torsion 1 6 5 4 0.00000 0.00000 + 53 Torsion 1 6 5 7 180.00000 0.00000 + 54 Torsion 2 1 6 5 0.00000 0.00000 + 55 Torsion 2 1 6 14 180.00000 0.00000 + 56 Torsion 2 3 4 5 0.00000 0.00000 + 57 Torsion 2 3 4 10 180.00000 0.00000 + 58 Torsion 3 2 1 6 0.00000 -0.00000 + 59 Torsion 3 2 1 11 180.00000 -0.00000 + 60 Torsion 3 4 5 6 0.00000 -0.00000 + 61 Torsion 3 4 5 7 180.00000 -0.00000 + 62 Torsion 3 4 10 9 180.00000 0.00000 + 63 Torsion 3 4 10 18 0.00000 -0.00000 + 64 Torsion 4 3 2 12 180.00000 0.00000 + 65 Torsion 4 5 6 14 180.00000 0.00000 + 66 Torsion 4 5 7 8 0.00000 -0.00000 + 67 Torsion 4 5 7 15 180.00000 0.00000 + 68 Torsion 4 10 9 8 0.00000 -0.00000 + 69 Torsion 4 10 9 17 180.00000 -0.00000 + 70 Torsion 5 4 3 13 180.00000 0.00000 + 71 Torsion 5 4 10 9 0.00000 0.00000 + 72 Torsion 5 4 10 18 180.00000 -0.00000 + 73 Torsion 5 6 1 11 180.00000 -0.00000 + 74 Torsion 5 7 8 9 0.00000 0.00000 + 75 Torsion 5 7 8 16 180.00000 0.00000 + 76 Torsion 6 1 2 12 180.00000 -0.00000 + 77 Torsion 6 5 4 10 180.00000 -0.00000 + 78 Torsion 6 5 7 8 180.00000 -0.00000 + 79 Torsion 6 5 7 15 0.00000 0.00000 + 80 Torsion 7 5 4 10 -0.00000 -0.00000 + 81 Torsion 7 5 6 14 0.00000 0.00000 + 82 Torsion 7 8 9 10 0.00000 -0.00000 + 83 Torsion 7 8 9 17 180.00000 0.00000 + 84 Torsion 8 9 10 18 180.00000 0.00000 + 85 Torsion 9 8 7 15 180.00000 0.00000 + 86 Torsion 10 4 3 13 0.00000 0.00000 + 87 Torsion 10 9 8 16 180.00000 -0.00000 + 88 Torsion 11 1 2 12 0.00000 -0.00000 + 89 Torsion 11 1 6 14 0.00000 0.00000 + 90 Torsion 12 2 3 13 0.00000 -0.00000 + 91 Torsion 15 7 8 16 0.00000 0.00000 + 92 Torsion 16 8 9 17 -0.00000 0.00000 + 93 Torsion 17 9 10 18 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + WARNING : Found 2 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 2.40954E-06 + Largest S eigenvalue : 3.85287E-06 + + + !! The overlap matrix has 2 vectors deemed linearly dependent with + eigenvalues: + 2.41D-06 3.85D-06 + + + Loading old vectors from job with title : + +naphthalene in ma-SVP basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b3u 3 b2u 4 b1g 5 ag + 6 b3u 7 b2u 8 ag 9 b1g 10 b3u + 11 ag 12 b2u 13 b3u 14 ag 15 b1g + 16 b2u 17 b3u 18 ag 19 b2u 20 b1g + 21 ag 22 b3u 23 ag 24 b1g 25 b2u + 26 b1u 27 b3u 28 b2u 29 b3g 30 b1g + 31 ag 32 b2g 33 b1u 34 au 35 b3g + 36 b2g 37 ag 38 b2u 39 b3u 40 b1u + 41 b1g 42 ag 43 ag 44 b3u + + Time after variat. SCF: 9.8 + Time prior to 1st pass: 9.8 + + Grid_pts file = ./dft_napht_masvp.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 242 + Stack Space remaining (MW): 26.21 26212740 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -385.4451391246 -8.43D+02 1.01D-03 1.40D-03 10.7 + d= 0,ls=0.0,diis 2 -385.4452794546 -1.40D-04 1.32D-04 1.54D-04 11.5 + d= 0,ls=0.0,diis 3 -385.4452879857 -8.53D-06 8.20D-05 9.22D-05 12.4 + d= 0,ls=0.0,diis 4 -385.4453001165 -1.21D-05 1.59D-05 3.97D-06 13.2 + d= 0,ls=0.0,diis 5 -385.4453006321 -5.16D-07 4.57D-06 3.25D-07 14.0 + + + Total DFT energy = -385.445300632137 + One electron energy = -1423.959483549073 + Coulomb energy = 638.283806622988 + Exchange-Corr. energy = -56.938634111695 + Nuclear repulsion energy = 457.169010405643 + + Numeric. integr. density = 67.999983205911 + + Total iterative time = 4.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 1.0 1.0 + b1g 6.0 6.0 + b1u 2.0 2.0 + b2g 1.0 1.0 + b2u 7.0 7.0 + b3g 1.0 1.0 + b3u 7.0 7.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.056974D+01 Symmetry=ag + MO Center= -2.0D-11, 5.9D-15, 2.1D-21, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697921 4 C s 73 0.697921 5 C s + 69 -0.120179 4 C s 87 -0.120179 5 C s + 51 0.059016 3 C s 105 0.059016 6 C s + 123 0.059016 7 C s 177 0.059016 10 C s + 37 0.034851 3 C s 91 0.034851 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.056914D+01 Symmetry=b3u + MO Center= 2.0D-11, -1.4D-18, 2.3D-32, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697199 4 C s 73 -0.697199 5 C s + 70 -0.058202 4 C px 88 -0.058202 5 C px + 37 0.038989 3 C s 91 -0.038989 6 C s + 109 -0.038989 7 C s 163 0.038989 10 C s + 56 0.032419 4 C s 74 -0.032419 5 C s + + Vector 3 Occ=2.000000D+00 E=-1.056426D+01 Symmetry=b2u + MO Center= -1.1D-10, -1.9D-10, -2.7D-17, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.411678 3 C s 91 0.411678 6 C s + 109 -0.411678 7 C s 163 -0.411678 10 C s + 1 0.274333 1 C s 19 0.274333 2 C s + 127 -0.274333 8 C s 145 -0.274333 9 C s + 51 -0.065130 3 C s 105 -0.065130 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.056422D+01 Symmetry=ag + MO Center= 9.5D-11, 1.9D-10, 3.3D-21, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.408666 3 C s 91 0.408666 6 C s + 109 0.408666 7 C s 163 0.408666 10 C s + 1 0.277320 1 C s 19 0.277320 2 C s + 127 0.277320 8 C s 145 0.277320 9 C s + 69 -0.084268 4 C s 87 -0.084268 5 C s + + Vector 5 Occ=2.000000D+00 E=-1.056418D+01 Symmetry=b1g + MO Center= 1.1D-10, 1.8D-10, -8.1D-18, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.466004 3 C s 91 -0.466004 6 C s + 109 0.466004 7 C s 163 -0.466004 10 C s + 1 -0.165690 1 C s 19 0.165690 2 C s + 127 0.165690 8 C s 145 -0.165690 9 C s + 71 -0.082542 4 C py 89 0.082542 5 C py + + Vector 6 Occ=2.000000D+00 E=-1.056414D+01 Symmetry=b3u + MO Center= -9.5D-11, -1.8D-10, 2.1D-28, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.464566 3 C s 91 -0.464566 6 C s + 109 -0.464566 7 C s 163 0.464566 10 C s + 1 -0.165328 1 C s 19 0.165328 2 C s + 127 -0.165328 8 C s 145 0.165328 9 C s + 55 -0.054004 4 C s 73 0.054004 5 C s + + Vector 7 Occ=2.000000D+00 E=-1.056336D+01 Symmetry=b2u + MO Center= 9.0D-12, -6.3D-11, 5.5D-18, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.411665 1 C s 19 0.411665 2 C s + 127 -0.411665 8 C s 145 -0.411665 9 C s + 37 -0.274149 3 C s 91 -0.274149 6 C s + 109 0.274149 7 C s 163 0.274149 10 C s + 15 -0.027748 1 C s 33 -0.027748 2 C s + + Vector 8 Occ=2.000000D+00 E=-1.056334D+01 Symmetry=ag + MO Center= -1.5D-11, 6.3D-11, 4.6D-21, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.409695 1 C s 19 0.409695 2 C s + 127 0.409695 8 C s 145 0.409695 9 C s + 37 -0.276506 3 C s 91 -0.276506 6 C s + 109 -0.276506 7 C s 163 -0.276506 10 C s + 51 0.036816 3 C s 105 0.036816 6 C s + + Vector 9 Occ=2.000000D+00 E=-1.056291D+01 Symmetry=b1g + MO Center= -9.1D-12, -3.2D-16, -1.0D-29, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.465902 1 C s 19 -0.465902 2 C s + 127 -0.465902 8 C s 145 0.465902 9 C s + 37 0.165506 3 C s 91 -0.165506 6 C s + 109 0.165506 7 C s 163 -0.165506 10 C s + 53 0.080842 3 C py 107 -0.080842 6 C py + + Vector 10 Occ=2.000000D+00 E=-1.056289D+01 Symmetry=b3u + MO Center= 1.5D-11, -2.0D-13, 1.3D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.466048 1 C s 19 -0.466048 2 C s + 127 0.466048 8 C s 145 -0.466048 9 C s + 37 0.164987 3 C s 91 -0.164987 6 C s + 109 -0.164987 7 C s 163 0.164987 10 C s + 70 -0.086142 4 C px 88 -0.086142 5 C px + + Vector 11 Occ=2.000000D+00 E=-9.758293D-01 Symmetry=ag + MO Center= -5.8D-15, 1.3D-14, -2.5D-18, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.255357 4 C s 74 0.255357 5 C s + 69 0.188738 4 C s 87 0.188738 5 C s + 38 0.162303 3 C s 92 0.162303 6 C s + 110 0.162303 7 C s 164 0.162303 10 C s + 2 0.134010 1 C s 20 0.134010 2 C s + + Vector 12 Occ=2.000000D+00 E=-9.186033D-01 Symmetry=b2u + MO Center= 3.5D-15, 6.5D-15, -1.5D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.225157 1 C s 20 0.225157 2 C s + 128 -0.225157 8 C s 146 -0.225157 9 C s + 38 0.158641 3 C s 92 0.158641 6 C s + 110 -0.158641 7 C s 164 -0.158641 10 C s + 1 -0.116661 1 C s 19 -0.116661 2 C s + + Vector 13 Occ=2.000000D+00 E=-8.660528D-01 Symmetry=b3u + MO Center= 5.7D-15, -1.9D-16, 6.3D-31, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.228831 3 C s 92 -0.228831 6 C s + 110 -0.228831 7 C s 164 0.228831 10 C s + 56 0.200476 4 C s 74 -0.200476 5 C s + 70 -0.154156 4 C px 88 -0.154156 5 C px + 37 -0.116444 3 C s 91 0.116444 6 C s + + Vector 14 Occ=2.000000D+00 E=-8.311092D-01 Symmetry=ag + MO Center= 1.9D-15, -1.9D-14, -5.6D-18, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.245391 4 C s 74 -0.245391 5 C s + 2 0.230213 1 C s 20 0.230213 2 C s + 128 0.230213 8 C s 146 0.230213 9 C s + 55 0.120190 4 C s 73 0.120190 5 C s + 1 -0.116105 1 C s 19 -0.116105 2 C s + + Vector 15 Occ=2.000000D+00 E=-8.077278D-01 Symmetry=b1g + MO Center= 4.5D-15, 4.1D-15, -2.1D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.279011 4 C py 89 -0.279011 5 C py + 38 -0.234185 3 C s 92 0.234185 6 C s + 110 -0.234185 7 C s 164 0.234185 10 C s + 2 0.160440 1 C s 20 -0.160440 2 C s + 128 -0.160440 8 C s 146 0.160440 9 C s + + Vector 16 Occ=2.000000D+00 E=-7.069495D-01 Symmetry=b2u + MO Center= -4.2D-15, 2.0D-15, 1.7D-30, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.188071 3 C s 105 -0.188071 6 C s + 123 0.188071 7 C s 177 0.188071 10 C s + 38 0.186097 3 C s 92 0.186097 6 C s + 110 -0.186097 7 C s 164 -0.186097 10 C s + 59 -0.158795 4 C py 77 -0.158795 5 C py + + Vector 17 Occ=2.000000D+00 E=-6.918842D-01 Symmetry=b3u + MO Center= -3.8D-15, -3.3D-15, 4.9D-31, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.200105 4 C s 74 -0.200105 5 C s + 2 0.188034 1 C s 20 -0.188034 2 C s + 128 0.188034 8 C s 146 -0.188034 9 C s + 41 0.167568 3 C py 95 -0.167568 6 C py + 113 0.167568 7 C py 167 -0.167568 10 C py + + Vector 18 Occ=2.000000D+00 E=-6.778770D-01 Symmetry=ag + MO Center= -1.4D-16, -8.4D-15, 3.4D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.199192 4 C px 76 -0.199192 5 C px + 38 -0.169498 3 C s 92 -0.169498 6 C s + 110 -0.169498 7 C s 164 -0.169498 10 C s + 69 -0.149930 4 C s 87 -0.149930 5 C s + 56 0.142441 4 C s 74 0.142441 5 C s + + Vector 19 Occ=2.000000D+00 E=-5.924074D-01 Symmetry=b2u + MO Center= -3.6D-15, 6.6D-15, -5.0D-31, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.182319 3 C s 105 0.182319 6 C s + 123 -0.182319 7 C s 177 -0.182319 10 C s + 40 0.154415 3 C px 94 -0.154415 6 C px + 112 0.154415 7 C px 166 -0.154415 10 C px + 4 -0.145672 1 C px 22 0.145672 2 C px + + Vector 20 Occ=2.000000D+00 E=-5.824314D-01 Symmetry=b1g + MO Center= 5.4D-17, 2.7D-16, -2.1D-32, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.339994 3 C s 93 -0.339994 6 C s + 111 0.339994 7 C s 165 -0.339994 10 C s + 3 0.281795 1 C s 21 -0.281795 2 C s + 129 -0.281795 8 C s 147 0.281795 9 C s + 62 0.178014 4 C py 80 -0.178014 5 C py + + Vector 21 Occ=2.000000D+00 E=-5.697026D-01 Symmetry=ag + MO Center= -7.6D-15, 1.0D-14, -5.0D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.214315 1 C py 23 0.214315 2 C py + 131 -0.214315 8 C py 149 -0.214315 9 C py + 41 -0.142834 3 C py 95 -0.142834 6 C py + 113 0.142834 7 C py 167 0.142834 10 C py + 57 -0.141816 4 C s 75 -0.141816 5 C s + + Vector 22 Occ=2.000000D+00 E=-5.179442D-01 Symmetry=b3u + MO Center= -3.1D-14, -4.5D-14, 4.7D-17, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.392515 4 C s 75 -0.392515 5 C s + 70 0.226707 4 C px 88 0.226707 5 C px + 40 0.212435 3 C px 94 0.212435 6 C px + 112 0.212435 7 C px 166 0.212435 10 C px + 191 -0.205606 13 H s 196 0.205606 14 H s + + Vector 23 Occ=2.000000D+00 E=-5.138039D-01 Symmetry=ag + MO Center= 3.1D-14, 3.4D-16, -2.5D-29, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.249049 4 C px 76 -0.249049 5 C px + 4 0.224327 1 C px 22 -0.224327 2 C px + 130 0.224327 8 C px 148 -0.224327 9 C px + 57 0.149506 4 C s 75 0.149506 5 C s + 181 0.116470 11 H s 186 0.116470 12 H s + + Vector 24 Occ=2.000000D+00 E=-4.874702D-01 Symmetry=b1g + MO Center= -2.3D-17, 4.4D-14, -5.8D-31, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.238150 3 C px 94 0.238150 6 C px + 112 -0.238150 7 C px 166 -0.238150 10 C px + 71 0.225914 4 C py 89 -0.225914 5 C py + 191 -0.193266 13 H s 196 0.193266 14 H s + 201 -0.193266 15 H s 216 0.193266 18 H s + + Vector 25 Occ=2.000000D+00 E=-4.866149D-01 Symmetry=b2u + MO Center= -1.3D-14, -9.3D-15, 3.5D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.225536 4 C py 77 -0.225536 5 C py + 41 0.213227 3 C py 95 0.213227 6 C py + 113 0.213227 7 C py 167 0.213227 10 C py + 5 -0.190758 1 C py 23 -0.190758 2 C py + 131 -0.190758 8 C py 149 -0.190758 9 C py + + Vector 26 Occ=2.000000D+00 E=-4.687275D-01 Symmetry=b1u + MO Center= -5.0D-15, 7.6D-16, 5.2D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.242666 4 C pz 78 0.242666 5 C pz + 42 0.165070 3 C pz 96 0.165070 6 C pz + 114 0.165070 7 C pz 168 0.165070 10 C pz + 6 0.135591 1 C pz 24 0.135591 2 C pz + 132 0.135591 8 C pz 150 0.135591 9 C pz + + Vector 27 Occ=2.000000D+00 E=-4.679577D-01 Symmetry=b3u + MO Center= 2.6D-15, 2.6D-15, -3.8D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.218780 1 C py 23 -0.218780 2 C py + 131 -0.218780 8 C py 149 0.218780 9 C py + 181 -0.203129 11 H s 186 0.203129 12 H s + 206 -0.203129 16 H s 211 0.203129 17 H s + 39 -0.197576 3 C s 93 0.197576 6 C s + + Vector 28 Occ=2.000000D+00 E=-4.343098D-01 Symmetry=b2u + MO Center= 4.9D-17, -1.3D-16, -1.9D-30, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.243076 1 C px 22 -0.243076 2 C px + 130 -0.243076 8 C px 148 0.243076 9 C px + 191 -0.148908 13 H s 196 -0.148908 14 H s + 201 0.148908 15 H s 216 0.148908 18 H s + 40 0.146534 3 C px 94 -0.146534 6 C px + + Vector 29 Occ=2.000000D+00 E=-4.009839D-01 Symmetry=b1g + MO Center= 1.4D-14, -1.5D-15, -7.5D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.228934 3 C py 95 -0.228934 6 C py + 113 -0.228934 7 C py 167 0.228934 10 C py + 59 -0.225573 4 C py 77 0.225573 5 C py + 5 0.186155 1 C py 23 -0.186155 2 C py + 131 0.186155 8 C py 149 -0.186155 9 C py + + Vector 30 Occ=2.000000D+00 E=-3.983654D-01 Symmetry=b3g + MO Center= 1.1D-15, 5.3D-15, 1.4D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.236232 1 C pz 24 0.236232 2 C pz + 132 -0.236232 8 C pz 150 -0.236232 9 C pz + 42 0.156065 3 C pz 96 0.156065 6 C pz + 114 -0.156065 7 C pz 168 -0.156065 10 C pz + 9 0.136117 1 C pz 27 0.136117 2 C pz + + Vector 31 Occ=2.000000D+00 E=-3.934549D-01 Symmetry=ag + MO Center= 9.2D-16, 4.2D-16, -2.0D-18, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.279260 4 C px 76 -0.279260 5 C px + 191 0.169914 13 H s 196 0.169914 14 H s + 201 0.169914 15 H s 216 0.169914 18 H s + 4 -0.167277 1 C px 22 0.167277 2 C px + 130 -0.167277 8 C px 148 0.167277 9 C px + + Vector 32 Occ=2.000000D+00 E=-3.495297D-01 Symmetry=b2g + MO Center= 6.8D-15, 8.9D-15, 2.4D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.233359 3 C pz 96 -0.233359 6 C pz + 114 -0.233359 7 C pz 168 0.233359 10 C pz + 60 0.194644 4 C pz 78 -0.194644 5 C pz + 45 0.146862 3 C pz 99 -0.146862 6 C pz + 117 -0.146862 7 C pz 171 0.146862 10 C pz + + Vector 33 Occ=2.000000D+00 E=-3.010230D-01 Symmetry=b1u + MO Center= 4.5D-17, -6.2D-15, 2.9D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.270058 4 C pz 78 0.270058 5 C pz + 6 -0.233764 1 C pz 24 -0.233764 2 C pz + 132 -0.233764 8 C pz 150 -0.233764 9 C pz + 63 0.190750 4 C pz 81 0.190750 5 C pz + 9 -0.160596 1 C pz 27 -0.160596 2 C pz + + Vector 34 Occ=2.000000D+00 E=-2.719710D-01 Symmetry=au + MO Center= -8.1D-16, -8.8D-15, 5.7D-17, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.254716 3 C pz 96 -0.254716 6 C pz + 114 0.254716 7 C pz 168 -0.254716 10 C pz + 45 0.185815 3 C pz 99 -0.185815 6 C pz + 117 0.185815 7 C pz 171 -0.185815 10 C pz + 6 -0.168123 1 C pz 24 0.168123 2 C pz + + Vector 35 Occ=0.000000D+00 E=-1.977487D-02 Symmetry=b3g + MO Center= -2.5D-15, 7.0D-15, -1.5D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.284674 3 C pz 99 0.284674 6 C pz + 117 -0.284674 7 C pz 171 -0.284674 10 C pz + 42 0.257001 3 C pz 96 0.257001 6 C pz + 114 -0.257001 7 C pz 168 -0.257001 10 C pz + 54 0.253355 3 C pz 108 0.253355 6 C pz + + Vector 36 Occ=0.000000D+00 E= 7.942344D-03 Symmetry=b2g + MO Center= -1.4D-16, 1.9D-16, -2.8D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.403652 4 C pz 90 -0.403652 5 C pz + 18 0.375075 1 C pz 36 -0.375075 2 C pz + 144 0.375075 8 C pz 162 -0.375075 9 C pz + 63 0.341660 4 C pz 81 -0.341660 5 C pz + 9 0.282212 1 C pz 27 -0.282212 2 C pz + + Vector 37 Occ=0.000000D+00 E= 1.935633D-02 Symmetry=ag + MO Center= 1.4D-11, -1.8D-11, 1.1D-15, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.470721 4 C s 87 8.470721 5 C s + 51 -5.135767 3 C s 105 -5.135767 6 C s + 123 -5.135767 7 C s 177 -5.135767 10 C s + 70 -2.890116 4 C px 88 2.890116 5 C px + 53 -1.300308 3 C py 107 -1.300308 6 C py + + Vector 38 Occ=0.000000D+00 E= 2.527225D-02 Symmetry=b2u + MO Center= -2.1D-14, 1.9D-11, -5.8D-16, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.204987 1 C s 33 6.204987 2 C s + 141 -6.204987 8 C s 159 -6.204987 9 C s + 51 -4.525527 3 C s 105 -4.525527 6 C s + 123 4.525527 7 C s 177 4.525527 10 C s + 53 2.932699 3 C py 107 2.932699 6 C py + + Vector 39 Occ=0.000000D+00 E= 2.623752D-02 Symmetry=b3u + MO Center= 1.1D-12, 6.6D-13, 6.9D-15, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 5.566277 4 C px 88 5.566277 5 C px + 51 3.763245 3 C s 105 -3.763245 6 C s + 123 -3.763245 7 C s 177 3.763245 10 C s + 15 -3.672306 1 C s 33 3.672306 2 C s + 141 -3.672306 8 C s 159 3.672306 9 C s + + Vector 40 Occ=0.000000D+00 E= 3.724203D-02 Symmetry=b1u + MO Center= -1.8D-15, -2.9D-15, -1.2D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.741946 3 C pz 108 0.741946 6 C pz + 126 0.741946 7 C pz 180 0.741946 10 C pz + 72 -0.657505 4 C pz 90 -0.657505 5 C pz + 63 -0.252297 4 C pz 81 -0.252297 5 C pz + 18 -0.245388 1 C pz 36 -0.245388 2 C pz + + Vector 41 Occ=0.000000D+00 E= 4.677552D-02 Symmetry=b1g + MO Center= 4.1D-12, -2.1D-12, -4.9D-15, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 9.836714 4 C py 89 -9.836714 5 C py + 15 -6.248470 1 C s 33 6.248470 2 C s + 141 6.248470 8 C s 159 -6.248470 9 C s + 53 4.871988 3 C py 107 -4.871988 6 C py + 125 -4.871988 7 C py 179 4.871988 10 C py + + Vector 42 Occ=0.000000D+00 E= 4.730637D-02 Symmetry=ag + MO Center= -4.2D-12, -5.8D-12, 3.7D-16, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.632902 3 C s 105 11.632902 6 C s + 123 11.632902 7 C s 177 11.632902 10 C s + 69 -9.715983 4 C s 87 -9.715983 5 C s + 15 -6.800977 1 C s 33 -6.800977 2 C s + 141 -6.800977 8 C s 159 -6.800977 9 C s + + Vector 43 Occ=0.000000D+00 E= 6.666873D-02 Symmetry=ag + MO Center= -1.8D-12, 2.3D-14, -3.4D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.379164 4 C s 87 14.379164 5 C s + 51 -7.594327 3 C s 105 -7.594327 6 C s + 123 -7.594327 7 C s 177 -7.594327 10 C s + 70 -3.051310 4 C px 88 3.051310 5 C px + 53 -1.909925 3 C py 107 -1.909925 6 C py + + Vector 44 Occ=0.000000D+00 E= 7.801205D-02 Symmetry=b3u + MO Center= -6.5D-12, 7.0D-12, 2.0D-14, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 15.341202 1 C s 33 -15.341202 2 C s + 141 15.341202 8 C s 159 -15.341202 9 C s + 69 11.642904 4 C s 87 -11.642904 5 C s + 70 10.483372 4 C px 88 10.483372 5 C px + 51 5.373211 3 C s 105 -5.373211 6 C s + + Vector 45 Occ=0.000000D+00 E= 7.839072D-02 Symmetry=b2u + MO Center= -7.8D-12, 3.7D-12, 2.5D-14, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.425103 3 C s 105 17.425103 6 C s + 123 -17.425103 7 C s 177 -17.425103 10 C s + 15 -7.857750 1 C s 33 -7.857750 2 C s + 141 7.857750 8 C s 159 7.857750 9 C s + 71 6.470209 4 C py 89 6.470209 5 C py + + Vector 46 Occ=0.000000D+00 E= 8.237046D-02 Symmetry=b1u + MO Center= 1.5D-16, -3.7D-15, 2.7D-17, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.306541 1 C pz 36 0.306541 2 C pz + 144 0.306541 8 C pz 162 0.306541 9 C pz + 54 0.294734 3 C pz 108 0.294734 6 C pz + 126 0.294734 7 C pz 180 0.294734 10 C pz + 45 -0.251277 3 C pz 99 -0.251277 6 C pz + + Vector 47 Occ=0.000000D+00 E= 9.111866D-02 Symmetry=b2g + MO Center= -1.4D-14, -4.7D-15, -2.6D-14, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 4.163514 4 C pz 90 -4.163514 5 C pz + 54 -2.319999 3 C pz 108 2.319999 6 C pz + 126 2.319999 7 C pz 180 -2.319999 10 C pz + 18 -0.965102 1 C pz 36 0.965102 2 C pz + 144 -0.965102 8 C pz 162 0.965102 9 C pz + + Vector 48 Occ=0.000000D+00 E= 1.025175D-01 Symmetry=b2u + MO Center= -7.2D-13, -4.2D-13, -2.7D-16, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.164049 1 C s 33 7.164049 2 C s + 141 -7.164049 8 C s 159 -7.164049 9 C s + 71 4.365321 4 C py 89 4.365321 5 C py + 53 2.638767 3 C py 107 2.638767 6 C py + 125 2.638767 7 C py 179 2.638767 10 C py + + Vector 49 Occ=0.000000D+00 E= 1.061601D-01 Symmetry=b3g + MO Center= -5.3D-17, 2.8D-16, -2.4D-14, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.624043 1 C pz 36 0.624043 2 C pz + 144 -0.624043 8 C pz 162 -0.624043 9 C pz + 9 -0.242750 1 C pz 27 -0.242750 2 C pz + 135 0.242750 8 C pz 153 0.242750 9 C pz + 54 -0.161303 3 C pz 108 -0.161303 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.143882D-01 Symmetry=au + MO Center= 1.2D-15, 7.8D-15, 2.7D-15, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.733674 1 C pz 36 -1.733674 2 C pz + 144 -1.733674 8 C pz 162 1.733674 9 C pz + 54 0.704019 3 C pz 108 -0.704019 6 C pz + 126 0.704019 7 C pz 180 -0.704019 10 C pz + 45 0.257089 3 C pz 99 -0.257089 6 C pz + + Vector 51 Occ=0.000000D+00 E= 1.198822D-01 Symmetry=b1g + MO Center= 2.2D-12, -1.2D-11, 1.0D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -10.419352 3 C py 107 10.419352 6 C py + 125 10.419352 7 C py 179 -10.419352 10 C py + 16 9.531554 1 C px 34 9.531554 2 C px + 142 -9.531554 8 C px 160 -9.531554 9 C px + 51 5.682053 3 C s 105 -5.682053 6 C s + + Vector 52 Occ=0.000000D+00 E= 1.290633D-01 Symmetry=b3u + MO Center= 3.5D-12, -3.2D-12, 7.6D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.140793 3 C s 105 -7.140793 6 C s + 123 -7.140793 7 C s 177 7.140793 10 C s + 69 3.697176 4 C s 87 -3.697176 5 C s + 15 -3.657606 1 C s 33 3.657606 2 C s + 141 -3.657606 8 C s 159 3.657606 9 C s + + Vector 53 Occ=0.000000D+00 E= 1.339267D-01 Symmetry=ag + MO Center= -3.6D-12, -8.1D-12, 2.6D-16, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.108142 4 C s 87 9.108142 5 C s + 51 -6.746079 3 C s 105 -6.746079 6 C s + 123 -6.746079 7 C s 177 -6.746079 10 C s + 52 -2.455214 3 C px 106 2.455214 6 C px + 124 2.455214 7 C px 178 -2.455214 10 C px + + Vector 54 Occ=0.000000D+00 E= 1.515535D-01 Symmetry=b1u + MO Center= -4.7D-14, 2.1D-14, -4.9D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.774085 1 C pz 36 0.774085 2 C pz + 144 0.774085 8 C pz 162 0.774085 9 C pz + 54 -0.592467 3 C pz 108 -0.592467 6 C pz + 126 -0.592467 7 C pz 180 -0.592467 10 C pz + 72 -0.306684 4 C pz 90 -0.306684 5 C pz + + Vector 55 Occ=0.000000D+00 E= 1.539915D-01 Symmetry=au + MO Center= -2.9D-15, 6.1D-14, -3.3D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.778588 3 C pz 108 -0.778588 6 C pz + 126 0.778588 7 C pz 180 -0.778588 10 C pz + 9 0.440634 1 C pz 27 -0.440634 2 C pz + 135 -0.440634 8 C pz 153 0.440634 9 C pz + 18 -0.417784 1 C pz 36 0.417784 2 C pz + + Vector 56 Occ=0.000000D+00 E= 1.604614D-01 Symmetry=ag + MO Center= 1.6D-12, -3.8D-13, 4.8D-14, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 21.508433 3 C s 105 21.508433 6 C s + 123 21.508433 7 C s 177 21.508433 10 C s + 15 -16.193774 1 C s 33 -16.193774 2 C s + 141 -16.193774 8 C s 159 -16.193774 9 C s + 69 -10.997631 4 C s 87 -10.997631 5 C s + + Vector 57 Occ=0.000000D+00 E= 1.608903D-01 Symmetry=b1g + MO Center= 3.7D-11, -2.7D-11, 3.5D-14, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 19.685592 4 C py 89 -19.685592 5 C py + 15 -15.332776 1 C s 33 15.332776 2 C s + 141 15.332776 8 C s 159 -15.332776 9 C s + 51 13.205054 3 C s 105 -13.205054 6 C s + 123 13.205054 7 C s 177 -13.205054 10 C s + + Vector 58 Occ=0.000000D+00 E= 1.689901D-01 Symmetry=b2g + MO Center= 4.3D-14, -7.4D-14, -5.4D-16, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.080206 1 C pz 36 -3.080206 2 C pz + 144 3.080206 8 C pz 162 -3.080206 9 C pz + 72 -2.581000 4 C pz 90 2.581000 5 C pz + 54 1.963231 3 C pz 108 -1.963231 6 C pz + 126 -1.963231 7 C pz 180 1.963231 10 C pz + + Vector 59 Occ=0.000000D+00 E= 1.733192D-01 Symmetry=b1u + MO Center= 3.8D-14, 1.7D-14, 1.4D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.512525 4 C pz 90 2.512525 5 C pz + 54 -1.722029 3 C pz 108 -1.722029 6 C pz + 126 -1.722029 7 C pz 180 -1.722029 10 C pz + 63 -0.474790 4 C pz 81 -0.474790 5 C pz + 18 0.437094 1 C pz 36 0.437094 2 C pz + + Vector 60 Occ=0.000000D+00 E= 1.747029D-01 Symmetry=b3u + MO Center= 3.2D-13, 6.8D-12, -3.5D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 8.281053 1 C s 33 -8.281053 2 C s + 141 8.281053 8 C s 159 -8.281053 9 C s + 70 -7.988711 4 C px 88 -7.988711 5 C px + 53 -6.802334 3 C py 107 6.802334 6 C py + 125 -6.802334 7 C py 179 6.802334 10 C py + + Vector 61 Occ=0.000000D+00 E= 1.799806D-01 Symmetry=ag + MO Center= -4.3D-12, 1.1D-12, -1.3D-15, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 36.773620 4 C s 87 36.773620 5 C s + 51 -28.912321 3 C s 105 -28.912321 6 C s + 123 -28.912321 7 C s 177 -28.912321 10 C s + 15 10.024179 1 C s 33 10.024179 2 C s + 141 10.024179 8 C s 159 10.024179 9 C s + + Vector 62 Occ=0.000000D+00 E= 1.810076D-01 Symmetry=b2u + MO Center= -4.6D-12, -1.5D-12, 5.2D-18, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.134121 1 C px 34 -3.134121 2 C px + 52 3.123602 3 C px 106 -3.123602 6 C px + 124 3.123602 7 C px 142 -3.134121 8 C px + 160 3.134121 9 C px 178 -3.123602 10 C px + 71 2.729430 4 C py 89 2.729430 5 C py + + Vector 63 Occ=0.000000D+00 E= 1.921454D-01 Symmetry=b3g + MO Center= 3.3D-15, -3.9D-14, 1.2D-15, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.126472 3 C pz 108 2.126472 6 C pz + 126 -2.126472 7 C pz 180 -2.126472 10 C pz + 18 -1.150290 1 C pz 36 -1.150290 2 C pz + 144 1.150290 8 C pz 162 1.150290 9 C pz + 45 -0.367193 3 C pz 99 -0.367193 6 C pz + + Vector 64 Occ=0.000000D+00 E= 1.960358D-01 Symmetry=b2u + MO Center= -1.9D-11, 9.8D-12, 3.8D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 41.098182 3 C s 105 41.098182 6 C s + 123 -41.098182 7 C s 177 -41.098182 10 C s + 15 -26.979223 1 C s 33 -26.979223 2 C s + 141 26.979223 8 C s 159 26.979223 9 C s + 52 10.787101 3 C px 106 -10.787101 6 C px + + Vector 65 Occ=0.000000D+00 E= 1.963276D-01 Symmetry=b3u + MO Center= 1.7D-12, 2.2D-11, -7.6D-17, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 45.846438 1 C s 33 -45.846438 2 C s + 141 45.846438 8 C s 159 -45.846438 9 C s + 69 35.407370 4 C s 87 -35.407370 5 C s + 17 10.062383 1 C py 35 -10.062383 2 C py + 143 -10.062383 8 C py 161 10.062383 9 C py + + Vector 66 Occ=0.000000D+00 E= 2.188120D-01 Symmetry=b2u + MO Center= -6.4D-12, 4.8D-13, 2.5D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.253870 3 C s 105 17.253870 6 C s + 123 -17.253870 7 C s 177 -17.253870 10 C s + 71 5.641046 4 C py 89 5.641046 5 C py + 53 4.386150 3 C py 107 4.386150 6 C py + 125 4.386150 7 C py 179 4.386150 10 C py + + Vector 67 Occ=0.000000D+00 E= 2.233508D-01 Symmetry=b3u + MO Center= 1.1D-12, 4.7D-12, -5.8D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 22.743987 1 C s 33 -22.743987 2 C s + 141 22.743987 8 C s 159 -22.743987 9 C s + 69 22.041250 4 C s 87 -22.041250 5 C s + 70 14.582384 4 C px 88 14.582384 5 C px + 51 12.306630 3 C s 105 -12.306630 6 C s + + Vector 68 Occ=0.000000D+00 E= 2.252508D-01 Symmetry=b1g + MO Center= -1.6D-12, -6.3D-14, -3.2D-16, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 29.917263 4 C py 89 -29.917263 5 C py + 16 -24.743034 1 C px 34 -24.743034 2 C px + 142 24.743034 8 C px 160 24.743034 9 C px + 53 22.411819 3 C py 107 -22.411819 6 C py + 125 -22.411819 7 C py 179 22.411819 10 C py + + Vector 69 Occ=0.000000D+00 E= 2.264793D-01 Symmetry=ag + MO Center= -5.7D-12, -4.6D-13, 7.9D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 20.060089 4 C s 87 20.060089 5 C s + 51 -7.082027 3 C s 105 -7.082027 6 C s + 123 -7.082027 7 C s 177 -7.082027 10 C s + 53 -4.406908 3 C py 107 -4.406908 6 C py + 125 4.406908 7 C py 179 4.406908 10 C py + + Vector 70 Occ=0.000000D+00 E= 2.326187D-01 Symmetry=ag + MO Center= 5.1D-13, 7.2D-13, -1.3D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 19.581032 4 C s 87 19.581032 5 C s + 51 -16.319745 3 C s 105 -16.319745 6 C s + 123 -16.319745 7 C s 177 -16.319745 10 C s + 15 6.569262 1 C s 33 6.569262 2 C s + 141 6.569262 8 C s 159 6.569262 9 C s + + Vector 71 Occ=0.000000D+00 E= 2.374311D-01 Symmetry=au + MO Center= -1.4D-15, 8.5D-14, -3.5D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 4.202775 1 C pz 36 -4.202775 2 C pz + 144 -4.202775 8 C pz 162 4.202775 9 C pz + 54 3.690610 3 C pz 108 -3.690610 6 C pz + 126 3.690610 7 C pz 180 -3.690610 10 C pz + 9 -0.399978 1 C pz 27 0.399978 2 C pz + + Vector 72 Occ=0.000000D+00 E= 2.502639D-01 Symmetry=b2g + MO Center= 2.6D-14, -2.7D-15, -1.1D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 12.054811 4 C pz 90 -12.054811 5 C pz + 54 -4.182087 3 C pz 108 4.182087 6 C pz + 126 4.182087 7 C pz 180 -4.182087 10 C pz + 18 -1.829133 1 C pz 36 1.829133 2 C pz + 144 -1.829133 8 C pz 162 1.829133 9 C pz + + Vector 73 Occ=0.000000D+00 E= 2.588539D-01 Symmetry=b2u + MO Center= 5.8D-13, 1.9D-11, -1.3D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 13.968314 3 C s 105 13.968314 6 C s + 123 -13.968314 7 C s 177 -13.968314 10 C s + 71 10.865906 4 C py 89 10.865906 5 C py + 53 5.064337 3 C py 107 5.064337 6 C py + 125 5.064337 7 C py 179 5.064337 10 C py + + Vector 74 Occ=0.000000D+00 E= 2.614815D-01 Symmetry=b1g + MO Center= -1.4D-11, 4.6D-13, 2.1D-15, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 37.005128 4 C py 89 -37.005128 5 C py + 53 22.024127 3 C py 107 -22.024127 6 C py + 125 -22.024127 7 C py 179 22.024127 10 C py + 16 -17.349804 1 C px 34 -17.349804 2 C px + 142 17.349804 8 C px 160 17.349804 9 C px + + Vector 75 Occ=0.000000D+00 E= 2.629497D-01 Symmetry=b2g + MO Center= 3.2D-15, -8.7D-14, -6.7D-16, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.260779 4 C pz 90 -2.260779 5 C pz + 18 -1.483536 1 C pz 36 1.483536 2 C pz + 144 -1.483536 8 C pz 162 1.483536 9 C pz + 54 -1.454034 3 C pz 108 1.454034 6 C pz + 126 1.454034 7 C pz 180 -1.454034 10 C pz + + Vector 76 Occ=0.000000D+00 E= 2.755246D-01 Symmetry=b3u + MO Center= 1.6D-11, 2.5D-11, -4.5D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 34.587550 4 C px 88 34.587550 5 C px + 16 -23.454948 1 C px 34 -23.454948 2 C px + 142 -23.454948 8 C px 160 -23.454948 9 C px + 53 22.782066 3 C py 107 -22.782066 6 C py + 125 22.782066 7 C py 179 -22.782066 10 C py + + Vector 77 Occ=0.000000D+00 E= 2.777267D-01 Symmetry=ag + MO Center= 2.2D-11, -1.7D-11, 5.1D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 37.081706 4 C s 87 37.081706 5 C s + 51 -16.923616 3 C s 105 -16.923616 6 C s + 123 -16.923616 7 C s 177 -16.923616 10 C s + 70 -8.471550 4 C px 88 8.471550 5 C px + 53 -5.789867 3 C py 107 -5.789867 6 C py + + Vector 78 Occ=0.000000D+00 E= 2.904747D-01 Symmetry=b2u + MO Center= 1.2D-13, 3.1D-13, -9.8D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.875258 4 C py 89 5.875258 5 C py + 53 -4.603976 3 C py 107 -4.603976 6 C py + 125 -4.603976 7 C py 179 -4.603976 10 C py + 16 -2.591922 1 C px 34 2.591922 2 C px + 142 2.591922 8 C px 160 -2.591922 9 C px + + Vector 79 Occ=0.000000D+00 E= 3.017248D-01 Symmetry=b3u + MO Center= -2.4D-11, -7.9D-10, 1.9D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 86.612600 4 C px 88 86.612600 5 C px + 53 47.588307 3 C py 107 -47.588307 6 C py + 125 47.588307 7 C py 179 -47.588307 10 C py + 16 -39.564093 1 C px 34 -39.564093 2 C px + 142 -39.564093 8 C px 160 -39.564093 9 C px + + Vector 80 Occ=0.000000D+00 E= 3.084977D-01 Symmetry=b1g + MO Center= -1.9D-11, 6.2D-10, 2.1D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 33.882670 3 C py 71 33.718315 4 C py + 89 -33.718315 5 C py 107 -33.882670 6 C py + 125 -33.882670 7 C py 179 33.882670 10 C py + 16 -28.593816 1 C px 34 -28.593816 2 C px + 142 28.593816 8 C px 160 28.593816 9 C px + + Vector 81 Occ=0.000000D+00 E= 3.241852D-01 Symmetry=b2u + MO Center= -1.9D-11, 1.6D-11, 1.1D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 29.300086 3 C s 105 29.300086 6 C s + 123 -29.300086 7 C s 177 -29.300086 10 C s + 15 -17.563040 1 C s 33 -17.563040 2 C s + 141 17.563040 8 C s 159 17.563040 9 C s + 52 9.083133 3 C px 106 -9.083133 6 C px + + Vector 82 Occ=0.000000D+00 E= 3.328227D-01 Symmetry=b1g + MO Center= 3.5D-11, 3.2D-11, -1.5D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 18.242647 4 C py 89 -18.242647 5 C py + 51 13.809508 3 C s 105 -13.809508 6 C s + 123 13.809508 7 C s 177 -13.809508 10 C s + 15 -13.147693 1 C s 33 13.147693 2 C s + 141 13.147693 8 C s 159 -13.147693 9 C s + + Vector 83 Occ=0.000000D+00 E= 3.378868D-01 Symmetry=b3u + MO Center= 1.3D-12, 1.7D-12, -1.6D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.931915 4 C s 87 -6.931915 5 C s + 15 5.220393 1 C s 33 -5.220393 2 C s + 141 5.220393 8 C s 159 -5.220393 9 C s + 17 3.901091 1 C py 35 -3.901091 2 C py + 143 -3.901091 8 C py 161 3.901091 9 C py + + Vector 84 Occ=0.000000D+00 E= 3.450381D-01 Symmetry=ag + MO Center= -5.7D-13, 6.0D-12, -1.2D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 3.924518 4 C s 87 3.924518 5 C s + 15 -2.049786 1 C s 33 -2.049786 2 C s + 141 -2.049786 8 C s 159 -2.049786 9 C s + 39 -1.770730 3 C s 93 -1.770730 6 C s + 111 -1.770730 7 C s 165 -1.770730 10 C s + + Vector 85 Occ=0.000000D+00 E= 3.541512D-01 Symmetry=b1g + MO Center= -1.4D-12, 1.1D-10, 6.6D-16, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 54.039813 3 C py 107 -54.039813 6 C py + 125 -54.039813 7 C py 179 54.039813 10 C py + 16 -42.544442 1 C px 34 -42.544442 2 C px + 71 42.492643 4 C py 89 -42.492643 5 C py + 142 42.544442 8 C px 160 42.544442 9 C px + + Vector 86 Occ=0.000000D+00 E= 3.615928D-01 Symmetry=b3u + MO Center= -4.3D-12, -9.4D-13, 1.4D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 26.695494 4 C s 87 -26.695494 5 C s + 15 26.097252 1 C s 33 -26.097252 2 C s + 141 26.097252 8 C s 159 -26.097252 9 C s + 51 11.263676 3 C s 105 -11.263676 6 C s + 123 -11.263676 7 C s 177 11.263676 10 C s + + Vector 87 Occ=0.000000D+00 E= 3.663994D-01 Symmetry=ag + MO Center= -4.5D-12, -4.6D-11, 4.7D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 34.415636 3 C s 105 34.415636 6 C s + 123 34.415636 7 C s 177 34.415636 10 C s + 69 -33.679894 4 C s 87 -33.679894 5 C s + 15 -17.648609 1 C s 33 -17.648609 2 C s + 141 -17.648609 8 C s 159 -17.648609 9 C s + + Vector 88 Occ=0.000000D+00 E= 3.902465D-01 Symmetry=b1g + MO Center= 9.1D-13, -1.7D-12, -3.3D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 16.921463 3 C py 107 -16.921463 6 C py + 125 -16.921463 7 C py 179 16.921463 10 C py + 16 -9.607313 1 C px 34 -9.607313 2 C px + 142 9.607313 8 C px 160 9.607313 9 C px + 71 5.914132 4 C py 89 -5.914132 5 C py + + Vector 89 Occ=0.000000D+00 E= 3.906030D-01 Symmetry=b3u + MO Center= -1.5D-11, 2.3D-11, 1.9D-17, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 39.590762 1 C s 33 -39.590762 2 C s + 141 39.590762 8 C s 159 -39.590762 9 C s + 69 27.359823 4 C s 87 -27.359823 5 C s + 70 19.136906 4 C px 88 19.136906 5 C px + 16 -15.412873 1 C px 34 -15.412873 2 C px + + Vector 90 Occ=0.000000D+00 E= 4.037138D-01 Symmetry=ag + MO Center= 1.9D-11, 4.8D-13, 8.1D-17, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.884157 4 C s 87 14.884157 5 C s + 51 -5.823130 3 C s 105 -5.823130 6 C s + 123 -5.823130 7 C s 177 -5.823130 10 C s + 57 -5.280561 4 C s 75 -5.280561 5 C s + 44 2.413007 3 C py 98 2.413007 6 C py + + Vector 91 Occ=0.000000D+00 E= 4.151972D-01 Symmetry=b2u + MO Center= 8.3D-12, 1.8D-11, 4.6D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 27.924696 3 C s 105 27.924696 6 C s + 123 -27.924696 7 C s 177 -27.924696 10 C s + 15 -17.957319 1 C s 33 -17.957319 2 C s + 141 17.957319 8 C s 159 17.957319 9 C s + 52 8.046935 3 C px 106 -8.046935 6 C px + + Vector 92 Occ=0.000000D+00 E= 4.422207D-01 Symmetry=b2u + MO Center= -8.0D-13, 3.9D-13, -4.4D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.532135 3 C s 105 5.532135 6 C s + 123 -5.532135 7 C s 177 -5.532135 10 C s + 52 4.069424 3 C px 106 -4.069424 6 C px + 124 4.069424 7 C px 178 -4.069424 10 C px + 71 3.561278 4 C py 89 3.561278 5 C py + + Vector 93 Occ=0.000000D+00 E= 5.479422D-01 Symmetry=b3u + MO Center= -1.8D-12, 2.1D-12, 6.9D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 10.045746 1 C s 33 -10.045746 2 C s + 141 10.045746 8 C s 159 -10.045746 9 C s + 69 9.457768 4 C s 87 -9.457768 5 C s + 57 -7.153277 4 C s 75 7.153277 5 C s + 3 4.521541 1 C s 21 -4.521541 2 C s + + Vector 94 Occ=0.000000D+00 E= 5.655611D-01 Symmetry=b1g + MO Center= -6.8D-13, -2.7D-12, -5.2D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.766104 3 C s 93 -5.766104 6 C s + 111 5.766104 7 C s 165 -5.766104 10 C s + 3 3.865031 1 C s 21 -3.865031 2 C s + 129 -3.865031 8 C s 147 3.865031 9 C s + 71 3.008832 4 C py 89 -3.008832 5 C py + + Vector 95 Occ=0.000000D+00 E= 5.693894D-01 Symmetry=ag + MO Center= 6.8D-13, 1.2D-13, 3.0D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.031809 4 C px 88 -2.031809 5 C px + 57 -1.525674 4 C s 75 -1.525674 5 C s + 44 0.787556 3 C py 98 0.787556 6 C py + 116 -0.787556 7 C py 170 -0.787556 10 C py + 39 0.757125 3 C s 93 0.757125 6 C s + + Vector 96 Occ=0.000000D+00 E= 5.959377D-01 Symmetry=b2u + MO Center= 1.4D-13, -6.4D-14, -1.4D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.087887 3 C s 105 7.087887 6 C s + 123 -7.087887 7 C s 177 -7.087887 10 C s + 15 -3.169559 1 C s 33 -3.169559 2 C s + 141 3.169559 8 C s 159 3.169559 9 C s + 52 2.162821 3 C px 106 -2.162821 6 C px + + Vector 97 Occ=0.000000D+00 E= 6.054787D-01 Symmetry=b3u + MO Center= -1.8D-13, 7.7D-13, 1.3D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 17.075640 4 C px 88 17.075640 5 C px + 53 11.822590 3 C py 107 -11.822590 6 C py + 125 11.822590 7 C py 179 -11.822590 10 C py + 69 -9.122798 4 C s 87 9.122798 5 C s + 16 -8.439350 1 C px 34 -8.439350 2 C px + + Vector 98 Occ=0.000000D+00 E= 6.201685D-01 Symmetry=b1g + MO Center= 2.3D-13, -3.9D-12, 5.0D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 18.322230 3 C py 107 -18.322230 6 C py + 125 -18.322230 7 C py 179 18.322230 10 C py + 16 -14.010340 1 C px 34 -14.010340 2 C px + 142 14.010340 8 C px 160 14.010340 9 C px + 39 -8.417459 3 C s 93 8.417459 6 C s + + Vector 99 Occ=0.000000D+00 E= 6.326911D-01 Symmetry=ag + MO Center= -9.1D-13, 7.7D-13, 1.6D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.612000 4 C s 87 9.612000 5 C s + 51 -5.592239 3 C s 105 -5.592239 6 C s + 123 -5.592239 7 C s 177 -5.592239 10 C s + 52 -1.896287 3 C px 106 1.896287 6 C px + 124 1.896287 7 C px 178 -1.896287 10 C px + + Vector 100 Occ=0.000000D+00 E= 6.812521D-01 Symmetry=b1u + MO Center= 3.0D-16, -1.2D-16, -7.3D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.415240 3 C pz 99 0.415240 6 C pz + 117 0.415240 7 C pz 171 0.415240 10 C pz + 42 -0.358273 3 C pz 96 -0.358273 6 C pz + 114 -0.358273 7 C pz 168 -0.358273 10 C pz + 60 -0.331903 4 C pz 78 -0.331903 5 C pz + + Vector 101 Occ=0.000000D+00 E= 6.996267D-01 Symmetry=b3g + MO Center= 1.7D-15, -2.2D-14, -3.7D-16, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.503316 1 C pz 27 0.503316 2 C pz + 135 -0.503316 8 C pz 153 -0.503316 9 C pz + 6 -0.443329 1 C pz 24 -0.443329 2 C pz + 132 0.443329 8 C pz 150 0.443329 9 C pz + 45 0.351000 3 C pz 99 0.351000 6 C pz + + Vector 102 Occ=0.000000D+00 E= 7.004509D-01 Symmetry=b3u + MO Center= -8.7D-13, -4.6D-14, 1.4D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 19.972678 4 C px 88 19.972678 5 C px + 16 -12.406773 1 C px 34 -12.406773 2 C px + 142 -12.406773 8 C px 160 -12.406773 9 C px + 15 11.257919 1 C s 33 -11.257919 2 C s + 141 11.257919 8 C s 159 -11.257919 9 C s + + Vector 103 Occ=0.000000D+00 E= 7.305230D-01 Symmetry=ag + MO Center= 6.4D-13, 5.7D-13, -1.5D-16, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 16.923539 4 C s 87 16.923539 5 C s + 51 -7.068081 3 C s 105 -7.068081 6 C s + 123 -7.068081 7 C s 177 -7.068081 10 C s + 53 -3.646631 3 C py 107 -3.646631 6 C py + 125 3.646631 7 C py 179 3.646631 10 C py + + Vector 104 Occ=0.000000D+00 E= 7.317832D-01 Symmetry=b2g + MO Center= -1.3D-13, 3.3D-14, -3.6D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.591057 4 C pz 90 -1.591057 5 C pz + 45 -0.970468 3 C pz 99 0.970468 6 C pz + 117 0.970468 7 C pz 171 -0.970468 10 C pz + 63 0.507558 4 C pz 81 -0.507558 5 C pz + 42 0.504732 3 C pz 96 -0.504732 6 C pz + + Vector 105 Occ=0.000000D+00 E= 7.341974D-01 Symmetry=b1u + MO Center= 1.2D-13, 1.8D-14, 4.7D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.810878 3 C pz 99 0.810878 6 C pz + 117 0.810878 7 C pz 171 0.810878 10 C pz + 9 -0.689573 1 C pz 27 -0.689573 2 C pz + 135 -0.689573 8 C pz 153 -0.689573 9 C pz + 54 -0.666641 3 C pz 108 -0.666641 6 C pz + + Vector 106 Occ=0.000000D+00 E= 7.551465D-01 Symmetry=au + MO Center= 1.5D-15, -9.3D-14, -2.7D-16, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.902026 1 C pz 27 -0.902026 2 C pz + 135 -0.902026 8 C pz 153 0.902026 9 C pz + 18 -0.656344 1 C pz 36 0.656344 2 C pz + 144 0.656344 8 C pz 162 -0.656344 9 C pz + 6 -0.453870 1 C pz 24 0.453870 2 C pz + + Vector 107 Occ=0.000000D+00 E= 7.614657D-01 Symmetry=b2u + MO Center= -1.0D-12, 7.8D-13, 5.2D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 22.714351 3 C s 105 22.714351 6 C s + 123 -22.714351 7 C s 177 -22.714351 10 C s + 15 -12.549053 1 C s 33 -12.549053 2 C s + 141 12.549053 8 C s 159 12.549053 9 C s + 71 7.835184 4 C py 89 7.835184 5 C py + + Vector 108 Occ=0.000000D+00 E= 7.713920D-01 Symmetry=ag + MO Center= 1.4D-12, 1.6D-12, -8.9D-17, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 24.807449 4 C s 87 24.807449 5 C s + 51 -20.983995 3 C s 105 -20.983995 6 C s + 123 -20.983995 7 C s 177 -20.983995 10 C s + 15 8.468948 1 C s 33 8.468948 2 C s + 141 8.468948 8 C s 159 8.468948 9 C s + + Vector 109 Occ=0.000000D+00 E= 7.750012D-01 Symmetry=b2g + MO Center= 1.2D-15, 3.2D-14, -4.1D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.270504 1 C pz 27 -1.270504 2 C pz + 135 1.270504 8 C pz 153 -1.270504 9 C pz + 18 -1.220895 1 C pz 36 1.220895 2 C pz + 144 -1.220895 8 C pz 162 1.220895 9 C pz + 72 -0.829117 4 C pz 90 0.829117 5 C pz + + Vector 110 Occ=0.000000D+00 E= 7.922466D-01 Symmetry=b3g + MO Center= -3.3D-14, -3.8D-13, -2.3D-15, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -1.014306 3 C pz 108 -1.014306 6 C pz + 126 1.014306 7 C pz 180 1.014306 10 C pz + 45 0.932545 3 C pz 99 0.932545 6 C pz + 117 -0.932545 7 C pz 171 -0.932545 10 C pz + 18 0.617039 1 C pz 36 0.617039 2 C pz + + Vector 111 Occ=0.000000D+00 E= 7.928889D-01 Symmetry=b1u + MO Center= 7.5D-15, 3.9D-13, 1.8D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.222600 4 C pz 81 1.222600 5 C pz + 72 -1.209031 4 C pz 90 -1.209031 5 C pz + 60 -0.693321 4 C pz 78 -0.693321 5 C pz + 54 0.654275 3 C pz 108 0.654275 6 C pz + 126 0.654275 7 C pz 180 0.654275 10 C pz + + Vector 112 Occ=0.000000D+00 E= 7.983360D-01 Symmetry=b3u + MO Center= -4.1D-12, -4.7D-14, 7.2D-16, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 15.400154 4 C px 88 15.400154 5 C px + 51 8.152852 3 C s 105 -8.152852 6 C s + 123 -8.152852 7 C s 177 8.152852 10 C s + 57 5.711300 4 C s 75 -5.711300 5 C s + 69 5.248824 4 C s 87 -5.248824 5 C s + + Vector 113 Occ=0.000000D+00 E= 8.121104D-01 Symmetry=b2u + MO Center= -3.9D-13, -7.8D-13, -3.7D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.801362 1 C s 33 6.801362 2 C s + 141 -6.801362 8 C s 159 -6.801362 9 C s + 53 5.568121 3 C py 107 5.568121 6 C py + 125 5.568121 7 C py 179 5.568121 10 C py + 71 4.219068 4 C py 89 4.219068 5 C py + + Vector 114 Occ=0.000000D+00 E= 8.149416D-01 Symmetry=b3u + MO Center= 4.0D-12, 3.1D-11, -1.6D-15, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 19.747140 1 C s 33 -19.747140 2 C s + 141 19.747140 8 C s 159 -19.747140 9 C s + 69 17.977584 4 C s 87 -17.977584 5 C s + 70 12.872199 4 C px 88 12.872199 5 C px + 51 9.421871 3 C s 105 -9.421871 6 C s + + Vector 115 Occ=0.000000D+00 E= 8.228268D-01 Symmetry=b1g + MO Center= -1.8D-13, -1.1D-11, 2.9D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.002029 4 C py 89 -15.002029 5 C py + 15 -9.970410 1 C s 33 9.970410 2 C s + 141 9.970410 8 C s 159 -9.970410 9 C s + 53 8.880951 3 C py 107 -8.880951 6 C py + 125 -8.880951 7 C py 179 8.880951 10 C py + + Vector 116 Occ=0.000000D+00 E= 8.389744D-01 Symmetry=b1g + MO Center= 1.5D-12, 6.2D-11, 4.9D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 19.039139 4 C py 89 -19.039139 5 C py + 53 10.623930 3 C py 107 -10.623930 6 C py + 125 -10.623930 7 C py 179 10.623930 10 C py + 16 -7.460356 1 C px 34 -7.460356 2 C px + 142 7.460356 8 C px 160 7.460356 9 C px + + Vector 117 Occ=0.000000D+00 E= 8.397939D-01 Symmetry=b3u + MO Center= 6.7D-13, -6.2D-11, 3.9D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.594789 1 C s 33 -7.594789 2 C s + 141 7.594789 8 C s 159 -7.594789 9 C s + 69 3.386148 4 C s 87 -3.386148 5 C s + 3 -2.876227 1 C s 21 2.876227 2 C s + 129 -2.876227 8 C s 147 2.876227 9 C s + + Vector 118 Occ=0.000000D+00 E= 8.417672D-01 Symmetry=au + MO Center= 2.6D-14, 3.1D-14, -6.4D-15, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.823669 1 C pz 36 -1.823669 2 C pz + 144 -1.823669 8 C pz 162 1.823669 9 C pz + 54 1.718860 3 C pz 108 -1.718860 6 C pz + 126 1.718860 7 C pz 180 -1.718860 10 C pz + 45 -1.101501 3 C pz 99 1.101501 6 C pz + + Vector 119 Occ=0.000000D+00 E= 8.434695D-01 Symmetry=ag + MO Center= -3.2D-12, 5.7D-12, 2.2D-16, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.674561 4 C s 75 6.674561 5 C s + 69 5.373264 4 C s 87 5.373264 5 C s + 70 -5.194568 4 C px 88 5.194568 5 C px + 39 -3.518569 3 C s 93 -3.518569 6 C s + 111 -3.518569 7 C s 165 -3.518569 10 C s + + Vector 120 Occ=0.000000D+00 E= 8.456389D-01 Symmetry=b2u + MO Center= -1.5D-12, -5.0D-12, 1.8D-15, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.809533 3 C s 93 5.809533 6 C s + 111 -5.809533 7 C s 165 -5.809533 10 C s + 71 4.261538 4 C py 89 4.261538 5 C py + 3 -4.055339 1 C s 21 -4.055339 2 C s + 129 4.055339 8 C s 147 4.055339 9 C s + + Vector 121 Occ=0.000000D+00 E= 8.596109D-01 Symmetry=ag + MO Center= -3.4D-12, -3.2D-12, 1.8D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 11.744754 4 C s 87 11.744754 5 C s + 15 -3.933120 1 C s 33 -3.933120 2 C s + 141 -3.933120 8 C s 159 -3.933120 9 C s + 3 3.073832 1 C s 21 3.073832 2 C s + 129 3.073832 8 C s 147 3.073832 9 C s + + Vector 122 Occ=0.000000D+00 E= 8.614795D-01 Symmetry=b1g + MO Center= -1.2D-13, -3.7D-12, 2.1D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 16.608153 4 C py 89 -16.608153 5 C py + 53 13.924612 3 C py 107 -13.924612 6 C py + 125 -13.924612 7 C py 179 13.924612 10 C py + 16 -11.497132 1 C px 34 -11.497132 2 C px + 142 11.497132 8 C px 160 11.497132 9 C px + + Vector 123 Occ=0.000000D+00 E= 8.789611D-01 Symmetry=b3u + MO Center= 3.3D-10, -1.7D-12, 1.1D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 5.418556 4 C s 75 -5.418556 5 C s + 15 5.297689 1 C s 33 -5.297689 2 C s + 141 5.297689 8 C s 159 -5.297689 9 C s + 16 -4.718434 1 C px 34 -4.718434 2 C px + 142 -4.718434 8 C px 160 -4.718434 9 C px + + Vector 124 Occ=0.000000D+00 E= 8.790421D-01 Symmetry=ag + MO Center= -3.3D-10, 4.0D-13, 2.2D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -21.693845 4 C s 87 -21.693845 5 C s + 51 20.767131 3 C s 105 20.767131 6 C s + 123 20.767131 7 C s 177 20.767131 10 C s + 15 -9.863805 1 C s 33 -9.863805 2 C s + 141 -9.863805 8 C s 159 -9.863805 9 C s + + Vector 125 Occ=0.000000D+00 E= 8.807361D-01 Symmetry=b2g + MO Center= 2.7D-15, -1.4D-15, -9.7D-15, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 5.031207 4 C pz 90 -5.031207 5 C pz + 63 -2.440862 4 C pz 81 2.440862 5 C pz + 54 -1.885707 3 C pz 108 1.885707 6 C pz + 126 1.885707 7 C pz 180 -1.885707 10 C pz + 18 -1.078493 1 C pz 36 1.078493 2 C pz + + Vector 126 Occ=0.000000D+00 E= 8.884946D-01 Symmetry=b1g + MO Center= -6.1D-14, 5.5D-12, -3.7D-16, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.891210 4 C py 89 -17.891210 5 C py + 15 -9.012676 1 C s 33 9.012676 2 C s + 141 9.012676 8 C s 159 -9.012676 9 C s + 51 7.767474 3 C s 105 -7.767474 6 C s + 123 7.767474 7 C s 177 -7.767474 10 C s + + Vector 127 Occ=0.000000D+00 E= 8.945105D-01 Symmetry=b2u + MO Center= -7.9D-14, -1.3D-13, 3.0D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.408625 1 C s 33 5.408625 2 C s + 141 -5.408625 8 C s 159 -5.408625 9 C s + 71 3.893148 4 C py 89 3.893148 5 C py + 17 2.546083 1 C py 35 2.546083 2 C py + 143 2.546083 8 C py 161 2.546083 9 C py + + Vector 128 Occ=0.000000D+00 E= 8.960938D-01 Symmetry=b3u + MO Center= 2.6D-12, -1.0D-11, -4.2D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 23.220960 1 C s 33 -23.220960 2 C s + 141 23.220960 8 C s 159 -23.220960 9 C s + 69 20.391282 4 C s 87 -20.391282 5 C s + 17 9.206901 1 C py 35 -9.206901 2 C py + 143 -9.206901 8 C py 161 9.206901 9 C py + + Vector 129 Occ=0.000000D+00 E= 9.033952D-01 Symmetry=b2u + MO Center= 7.0D-12, 2.2D-11, 3.1D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 25.565134 3 C s 105 25.565134 6 C s + 123 -25.565134 7 C s 177 -25.565134 10 C s + 15 -12.868383 1 C s 33 -12.868383 2 C s + 141 12.868383 8 C s 159 12.868383 9 C s + 71 9.203975 4 C py 89 9.203975 5 C py + + Vector 130 Occ=0.000000D+00 E= 9.091683D-01 Symmetry=ag + MO Center= 1.5D-12, -2.1D-11, -8.9D-18, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.649125 3 C s 105 6.649125 6 C s + 123 6.649125 7 C s 177 6.649125 10 C s + 69 -6.599876 4 C s 87 -6.599876 5 C s + 15 -3.479596 1 C s 33 -3.479596 2 C s + 141 -3.479596 8 C s 159 -3.479596 9 C s + + Vector 131 Occ=0.000000D+00 E= 9.150036D-01 Symmetry=b1g + MO Center= -6.1D-12, -7.9D-13, 2.4D-16, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 14.374458 3 C py 107 -14.374458 6 C py + 125 -14.374458 7 C py 179 14.374458 10 C py + 16 -11.267469 1 C px 34 -11.267469 2 C px + 142 11.267469 8 C px 160 11.267469 9 C px + 39 -9.808618 3 C s 93 9.808618 6 C s + + Vector 132 Occ=0.000000D+00 E= 9.383225D-01 Symmetry=b2u + MO Center= -9.7D-13, 2.7D-12, -7.1D-17, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.497636 3 C s 105 11.497636 6 C s + 123 -11.497636 7 C s 177 -11.497636 10 C s + 15 -6.300789 1 C s 33 -6.300789 2 C s + 141 6.300789 8 C s 159 6.300789 9 C s + 71 3.955865 4 C py 89 3.955865 5 C py + + Vector 133 Occ=0.000000D+00 E= 9.839966D-01 Symmetry=b3u + MO Center= -3.3D-13, -1.6D-12, 2.4D-16, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 26.206670 4 C px 88 26.206670 5 C px + 16 -12.712070 1 C px 34 -12.712070 2 C px + 142 -12.712070 8 C px 160 -12.712070 9 C px + 53 12.559521 3 C py 107 -12.559521 6 C py + 125 12.559521 7 C py 179 -12.559521 10 C py + + Vector 134 Occ=0.000000D+00 E= 9.895849D-01 Symmetry=b1g + MO Center= 2.0D-13, -3.0D-12, -5.3D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.407028 4 C py 89 -15.407028 5 C py + 53 13.283787 3 C py 107 -13.283787 6 C py + 125 -13.283787 7 C py 179 13.283787 10 C py + 16 -11.039035 1 C px 34 -11.039035 2 C px + 142 11.039035 8 C px 160 11.039035 9 C px + + Vector 135 Occ=0.000000D+00 E= 1.092418D+00 Symmetry=b3u + MO Center= 7.8D-14, -3.6D-13, -3.4D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 10.000658 4 C px 88 10.000658 5 C px + 53 7.217453 3 C py 107 -7.217453 6 C py + 125 7.217453 7 C py 179 -7.217453 10 C py + 69 -6.579760 4 C s 87 6.579760 5 C s + 57 5.864963 4 C s 75 -5.864963 5 C s + + Vector 136 Occ=0.000000D+00 E= 1.150215D+00 Symmetry=b2u + MO Center= 1.0D-14, 1.3D-13, 2.5D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.849709 3 C s 93 2.849709 6 C s + 111 -2.849709 7 C s 165 -2.849709 10 C s + 62 2.386598 4 C py 71 2.397744 4 C py + 80 2.386598 5 C py 89 2.397744 5 C py + 3 -1.685378 1 C s 21 -1.685378 2 C s + + Vector 137 Occ=0.000000D+00 E= 1.161022D+00 Symmetry=b1g + MO Center= -1.1D-13, -1.4D-13, 4.7D-18, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.002873 3 C py 107 -7.002873 6 C py + 125 -7.002873 7 C py 179 7.002873 10 C py + 71 6.413229 4 C py 89 -6.413229 5 C py + 16 -5.850628 1 C px 34 -5.850628 2 C px + 142 5.850628 8 C px 160 5.850628 9 C px + + Vector 138 Occ=0.000000D+00 E= 1.192875D+00 Symmetry=ag + MO Center= 3.7D-13, -1.8D-13, -4.4D-18, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 9.345499 4 C s 75 9.345499 5 C s + 39 -5.246559 3 C s 93 -5.246559 6 C s + 111 -5.246559 7 C s 165 -5.246559 10 C s + 69 4.832315 4 C s 87 4.832315 5 C s + 51 -3.877405 3 C s 105 -3.877405 6 C s + + Vector 139 Occ=0.000000D+00 E= 1.215179D+00 Symmetry=b3g + MO Center= -2.3D-13, 4.4D-13, 1.5D-17, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.218650 13 H pz 200 0.218650 14 H pz + 205 -0.218650 15 H pz 220 -0.218650 18 H pz + 65 0.196091 4 C d -1 83 0.196091 5 C d -1 + 49 0.193529 3 C d 1 103 -0.193529 6 C d 1 + 121 0.193529 7 C d 1 175 -0.193529 10 C d 1 + + Vector 140 Occ=0.000000D+00 E= 1.260640D+00 Symmetry=b1u + MO Center= -2.3D-13, 2.5D-14, 1.7D-17, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.253387 11 H pz 190 0.253387 12 H pz + 210 0.253387 16 H pz 215 0.253387 17 H pz + 11 -0.229220 1 C d -1 29 -0.229220 2 C d -1 + 137 0.229220 8 C d -1 155 0.229220 9 C d -1 + 67 0.179910 4 C d 1 85 -0.179910 5 C d 1 + + Vector 141 Occ=0.000000D+00 E= 1.292913D+00 Symmetry=b1u + MO Center= -1.8D-14, 4.4D-13, -3.3D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.307854 4 C d 1 85 -0.307854 5 C d 1 + 13 0.260433 1 C d 1 31 -0.260433 2 C d 1 + 139 0.260433 8 C d 1 157 -0.260433 9 C d 1 + 47 0.183963 3 C d -1 101 0.183963 6 C d -1 + 119 -0.183963 7 C d -1 173 -0.183963 10 C d -1 + + Vector 142 Occ=0.000000D+00 E= 1.292985D+00 Symmetry=au + MO Center= 1.3D-13, 5.8D-13, 4.1D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.289659 13 H pz 200 -0.289659 14 H pz + 205 0.289659 15 H pz 220 -0.289659 18 H pz + 49 0.232879 3 C d 1 103 0.232879 6 C d 1 + 121 -0.232879 7 C d 1 175 -0.232879 10 C d 1 + 65 0.159435 4 C d -1 83 -0.159435 5 C d -1 + + Vector 143 Occ=0.000000D+00 E= 1.319338D+00 Symmetry=b3g + MO Center= -2.8D-13, -4.8D-13, -3.4D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.278629 4 C d -1 83 0.278629 5 C d -1 + 47 -0.244335 3 C d -1 101 -0.244335 6 C d -1 + 119 -0.244335 7 C d -1 173 -0.244335 10 C d -1 + 11 0.202446 1 C d -1 29 0.202446 2 C d -1 + 137 0.202446 8 C d -1 155 0.202446 9 C d -1 + + Vector 144 Occ=0.000000D+00 E= 1.322818D+00 Symmetry=ag + MO Center= -5.8D-13, -1.5D-12, -8.9D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.957083 3 C px 97 -2.957083 6 C px + 115 -2.957083 7 C px 169 2.957083 10 C px + 61 -2.492162 4 C px 79 2.492162 5 C px + 51 1.979224 3 C s 105 1.979224 6 C s + 123 1.979224 7 C s 177 1.979224 10 C s + + Vector 145 Occ=0.000000D+00 E= 1.323949D+00 Symmetry=b2g + MO Center= 1.5D-13, -3.8D-13, 1.2D-16, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.620733 4 C pz 90 -0.620733 5 C pz + 185 -0.242027 11 H pz 190 0.242027 12 H pz + 210 -0.242027 16 H pz 215 0.242027 17 H pz + 54 -0.220482 3 C pz 108 0.220482 6 C pz + 126 0.220482 7 C pz 180 -0.220482 10 C pz + + Vector 146 Occ=0.000000D+00 E= 1.333656D+00 Symmetry=b3g + MO Center= 8.9D-14, -5.3D-14, -9.4D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.270142 1 C d 1 31 -0.270142 2 C d 1 + 139 -0.270142 8 C d 1 157 0.270142 9 C d 1 + 185 -0.219810 11 H pz 190 -0.219810 12 H pz + 210 0.219810 16 H pz 215 0.219810 17 H pz + 195 0.207157 13 H pz 200 0.207157 14 H pz + + Vector 147 Occ=0.000000D+00 E= 1.345732D+00 Symmetry=b2u + MO Center= 5.7D-14, 1.6D-12, 3.9D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.879204 3 C s 93 5.879204 6 C s + 111 -5.879204 7 C s 165 -5.879204 10 C s + 62 4.940592 4 C py 80 4.940592 5 C py + 43 4.795841 3 C px 97 -4.795841 6 C px + 115 4.795841 7 C px 169 -4.795841 10 C px + + Vector 148 Occ=0.000000D+00 E= 1.379901D+00 Symmetry=b1u + MO Center= 6.4D-14, -3.6D-13, 1.1D-16, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 -0.298272 13 H pz 200 -0.298272 14 H pz + 205 -0.298272 15 H pz 220 -0.298272 18 H pz + 67 0.275597 4 C d 1 85 -0.275597 5 C d 1 + 45 0.171106 3 C pz 99 0.171106 6 C pz + 117 0.171106 7 C pz 171 0.171106 10 C pz + + Vector 149 Occ=0.000000D+00 E= 1.385267D+00 Symmetry=au + MO Center= 2.7D-13, -1.7D-13, -4.2D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.257225 3 C d -1 65 -0.258195 4 C d -1 + 83 0.258195 5 C d -1 101 -0.257225 6 C d -1 + 119 -0.257225 7 C d -1 173 0.257225 10 C d -1 + 185 -0.232725 11 H pz 190 0.232725 12 H pz + 210 0.232725 16 H pz 215 -0.232725 17 H pz + + Vector 150 Occ=0.000000D+00 E= 1.408838D+00 Symmetry=b1g + MO Center= 6.9D-15, 6.9D-13, 4.1D-16, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.792955 3 C py 107 -5.792955 6 C py + 125 -5.792955 7 C py 179 5.792955 10 C py + 62 -5.712562 4 C py 80 5.712562 5 C py + 16 -4.606708 1 C px 34 -4.606708 2 C px + 142 4.606708 8 C px 160 4.606708 9 C px + + Vector 151 Occ=0.000000D+00 E= 1.421205D+00 Symmetry=b3u + MO Center= 1.2D-12, 8.5D-13, 9.8D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 13.149412 4 C px 79 13.149412 5 C px + 15 10.602858 1 C s 33 -10.602858 2 C s + 69 10.570626 4 C s 87 -10.570626 5 C s + 141 10.602858 8 C s 159 -10.602858 9 C s + 39 6.850088 3 C s 93 -6.850088 6 C s + + Vector 152 Occ=0.000000D+00 E= 1.601864D+00 Symmetry=b3u + MO Center= -9.9D-13, -1.5D-12, -2.8D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 23.533420 4 C s 75 -23.533420 5 C s + 3 -12.939781 1 C s 21 12.939781 2 C s + 129 -12.939781 8 C s 147 12.939781 9 C s + 39 -10.231516 3 C s 93 10.231516 6 C s + 111 10.231516 7 C s 165 -10.231516 10 C s + + Vector 153 Occ=0.000000D+00 E= 1.659150D+00 Symmetry=b1g + MO Center= -2.9D-13, -2.0D-13, -4.2D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 18.630905 3 C s 93 -18.630905 6 C s + 111 18.630905 7 C s 165 -18.630905 10 C s + 62 18.128635 4 C py 80 -18.128635 5 C py + 3 14.477392 1 C s 21 -14.477392 2 C s + 129 -14.477392 8 C s 147 14.477392 9 C s + + Vector 154 Occ=0.000000D+00 E= 1.710169D+00 Symmetry=ag + MO Center= 1.9D-13, 1.2D-12, 2.6D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.873785 4 C s 87 4.873785 5 C s + 51 -2.565185 3 C s 105 -2.565185 6 C s + 123 -2.565185 7 C s 177 -2.565185 10 C s + 70 -0.676172 4 C px 88 0.676172 5 C px + 52 -0.624532 3 C px 106 0.624532 6 C px + + Vector 155 Occ=0.000000D+00 E= 1.711996D+00 Symmetry=b2g + MO Center= -5.0D-14, -9.6D-14, 1.4D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.283035 4 C pz 81 -1.283035 5 C pz + 45 -0.860359 3 C pz 99 0.860359 6 C pz + 117 0.860359 7 C pz 171 -0.860359 10 C pz + 9 -0.713217 1 C pz 27 0.713217 2 C pz + 135 -0.713217 8 C pz 153 0.713217 9 C pz + + Vector 156 Occ=0.000000D+00 E= 1.720947D+00 Symmetry=b2u + MO Center= 3.3D-13, -3.6D-13, 1.0D-17, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.251221 3 C s 105 1.251221 6 C s + 123 -1.251221 7 C s 177 -1.251221 10 C s + 44 -0.843737 3 C py 98 -0.843737 6 C py + 116 -0.843737 7 C py 170 -0.843737 10 C py + 15 -0.741114 1 C s 33 -0.741114 2 C s + + Vector 157 Occ=0.000000D+00 E= 1.754040D+00 Symmetry=ag + MO Center= 7.8D-14, -3.5D-13, 1.5D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.934911 4 C s 87 1.934911 5 C s + 51 -0.882980 3 C s 105 -0.882980 6 C s + 123 -0.882980 7 C s 177 -0.882980 10 C s + 39 0.700710 3 C s 93 0.700710 6 C s + 111 0.700710 7 C s 165 0.700710 10 C s + + Vector 158 Occ=0.000000D+00 E= 1.756851D+00 Symmetry=au + MO Center= 3.6D-14, 3.7D-13, -5.4D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.689901 1 C pz 27 -0.689901 2 C pz + 135 -0.689901 8 C pz 153 0.689901 9 C pz + 18 -0.464949 1 C pz 36 0.464949 2 C pz + 144 0.464949 8 C pz 162 -0.464949 9 C pz + 45 0.448690 3 C pz 99 -0.448690 6 C pz + + Vector 159 Occ=0.000000D+00 E= 1.780345D+00 Symmetry=b1u + MO Center= 6.7D-14, 9.0D-14, 8.1D-18, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.471264 3 C pz 99 0.471264 6 C pz + 117 0.471264 7 C pz 171 0.471264 10 C pz + 63 -0.414428 4 C pz 81 -0.414428 5 C pz + 67 -0.388023 4 C d 1 85 0.388023 5 C d 1 + 195 -0.286762 13 H pz 200 -0.286762 14 H pz + + Vector 160 Occ=0.000000D+00 E= 1.819125D+00 Symmetry=b2u + MO Center= -2.6D-12, 1.2D-11, 8.9D-17, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.424990 3 C s 105 3.424990 6 C s + 123 -3.424990 7 C s 177 -3.424990 10 C s + 15 -2.025599 1 C s 33 -2.025599 2 C s + 141 2.025599 8 C s 159 2.025599 9 C s + 71 1.506139 4 C py 89 1.506139 5 C py + + Vector 161 Occ=0.000000D+00 E= 1.819468D+00 Symmetry=b2g + MO Center= 1.9D-14, -2.5D-13, 7.1D-18, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.674441 4 C pz 90 -0.674441 5 C pz + 63 -0.529267 4 C pz 81 0.529267 5 C pz + 9 -0.360267 1 C pz 27 0.360267 2 C pz + 135 -0.360267 8 C pz 153 0.360267 9 C pz + 47 0.353859 3 C d -1 101 -0.353859 6 C d -1 + + Vector 162 Occ=0.000000D+00 E= 1.821836D+00 Symmetry=b1g + MO Center= 1.4D-12, 1.2D-13, 4.3D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.608740 4 C py 89 -5.608740 5 C py + 3 4.421542 1 C s 21 -4.421542 2 C s + 39 4.435859 3 C s 93 -4.435859 6 C s + 111 4.435859 7 C s 129 -4.421542 8 C s + 147 4.421542 9 C s 165 -4.435859 10 C s + + Vector 163 Occ=0.000000D+00 E= 1.829979D+00 Symmetry=ag + MO Center= -2.0D-12, -1.4D-11, 7.3D-18, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.438540 4 C s 87 9.438540 5 C s + 51 -5.359103 3 C s 105 -5.359103 6 C s + 123 -5.359103 7 C s 177 -5.359103 10 C s + 70 -2.192301 4 C px 88 2.192301 5 C px + 57 1.525215 4 C s 75 1.525215 5 C s + + Vector 164 Occ=0.000000D+00 E= 1.837007D+00 Symmetry=b2u + MO Center= -3.9D-14, 2.2D-12, 8.1D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.667971 1 C s 33 2.667971 2 C s + 141 -2.667971 8 C s 159 -2.667971 9 C s + 51 -2.448838 3 C s 105 -2.448838 6 C s + 123 2.448838 7 C s 177 2.448838 10 C s + 39 2.116031 3 C s 93 2.116031 6 C s + + Vector 165 Occ=0.000000D+00 E= 1.837470D+00 Symmetry=b3g + MO Center= -4.7D-14, -9.3D-14, -5.9D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.403909 4 C d -1 83 0.403909 5 C d -1 + 45 0.368649 3 C pz 99 0.368649 6 C pz + 117 -0.368649 7 C pz 171 -0.368649 10 C pz + 195 -0.357060 13 H pz 200 -0.357060 14 H pz + 205 0.357060 15 H pz 220 0.357060 18 H pz + + Vector 166 Occ=0.000000D+00 E= 1.863024D+00 Symmetry=ag + MO Center= 2.8D-14, -7.3D-13, -6.8D-18, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.960558 3 C s 105 2.960558 6 C s + 123 2.960558 7 C s 177 2.960558 10 C s + 15 -2.418329 1 C s 33 -2.418329 2 C s + 141 -2.418329 8 C s 159 -2.418329 9 C s + 69 -1.049336 4 C s 87 -1.049336 5 C s + + Vector 167 Occ=0.000000D+00 E= 1.876500D+00 Symmetry=b1g + MO Center= 2.6D-12, 5.8D-12, -8.0D-17, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 6.259045 3 C s 93 -6.259045 6 C s + 111 6.259045 7 C s 165 -6.259045 10 C s + 62 5.843172 4 C py 80 -5.843172 5 C py + 71 4.661110 4 C py 89 -4.661110 5 C py + 15 -2.259321 1 C s 33 2.259321 2 C s + + Vector 168 Occ=0.000000D+00 E= 1.880444D+00 Symmetry=b3u + MO Center= 9.6D-13, -7.2D-12, -1.1D-16, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 8.945461 4 C px 88 8.945461 5 C px + 15 5.542010 1 C s 33 -5.542010 2 C s + 141 5.542010 8 C s 159 -5.542010 9 C s + 69 4.815109 4 C s 87 -4.815109 5 C s + 57 -4.195157 4 C s 75 4.195157 5 C s + + Vector 169 Occ=0.000000D+00 E= 1.883423D+00 Symmetry=b3u + MO Center= 9.0D-13, 2.3D-12, -1.1D-17, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.413612 1 C s 33 -2.413612 2 C s + 141 2.413612 8 C s 159 -2.413612 9 C s + 51 -1.509045 3 C s 105 1.509045 6 C s + 123 1.509045 7 C s 177 -1.509045 10 C s + 16 -1.432780 1 C px 34 -1.432780 2 C px + + Vector 170 Occ=0.000000D+00 E= 1.897690D+00 Symmetry=b2u + MO Center= -8.3D-13, 5.4D-13, 4.7D-17, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.814710 1 C s 21 2.814710 2 C s + 129 -2.814710 8 C s 147 -2.814710 9 C s + 39 -2.214978 3 C s 93 -2.214978 6 C s + 111 2.214978 7 C s 165 2.214978 10 C s + 44 1.748971 3 C py 98 1.748971 6 C py + + Vector 171 Occ=0.000000D+00 E= 1.972774D+00 Symmetry=au + MO Center= -6.5D-13, 6.0D-14, 8.8D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.362866 13 H pz 200 -0.362866 14 H pz + 205 0.362866 15 H pz 220 -0.362866 18 H pz + 49 -0.265880 3 C d 1 103 -0.265880 6 C d 1 + 121 0.265880 7 C d 1 175 0.265880 10 C d 1 + 65 -0.255551 4 C d -1 83 0.255551 5 C d -1 + + Vector 172 Occ=0.000000D+00 E= 1.983245D+00 Symmetry=b3g + MO Center= 6.2D-13, 1.2D-11, -6.8D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.407774 11 H pz 190 0.407774 12 H pz + 210 -0.407774 16 H pz 215 -0.407774 17 H pz + 11 0.270229 1 C d -1 29 0.270229 2 C d -1 + 137 0.270229 8 C d -1 155 0.270229 9 C d -1 + 13 0.219678 1 C d 1 31 -0.219678 2 C d 1 + + Vector 173 Occ=0.000000D+00 E= 1.985547D+00 Symmetry=b1u + MO Center= -1.4D-13, -1.2D-11, -1.7D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.395291 11 H pz 190 0.395291 12 H pz + 210 0.395291 16 H pz 215 0.395291 17 H pz + 11 0.288529 1 C d -1 29 0.288529 2 C d -1 + 137 -0.288529 8 C d -1 155 -0.288529 9 C d -1 + 195 0.225682 13 H pz 200 0.225682 14 H pz + + Vector 174 Occ=0.000000D+00 E= 1.994391D+00 Symmetry=ag + MO Center= 1.7D-17, -9.4D-14, 2.7D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.642317 4 C s 75 4.642317 5 C s + 69 -2.919483 4 C s 87 -2.919483 5 C s + 61 -2.626821 4 C px 79 2.626821 5 C px + 44 -2.214610 3 C py 98 -2.214610 6 C py + 116 2.214610 7 C py 170 2.214610 10 C py + + Vector 175 Occ=0.000000D+00 E= 2.000083D+00 Symmetry=b3u + MO Center= 5.2D-13, -1.1D-12, 1.1D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.654933 1 C s 33 -7.654933 2 C s + 69 7.663998 4 C s 87 -7.663998 5 C s + 141 7.654933 8 C s 159 -7.654933 9 C s + 57 -3.342685 4 C s 75 3.342685 5 C s + 17 2.828931 1 C py 35 -2.828931 2 C py + + Vector 176 Occ=0.000000D+00 E= 2.057721D+00 Symmetry=ag + MO Center= -4.9D-13, -4.3D-13, 6.3D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.790116 4 C s 87 9.790116 5 C s + 51 -8.052274 3 C s 105 -8.052274 6 C s + 123 -8.052274 7 C s 177 -8.052274 10 C s + 15 3.152914 1 C s 33 3.152914 2 C s + 141 3.152914 8 C s 159 3.152914 9 C s + + Vector 177 Occ=0.000000D+00 E= 2.077511D+00 Symmetry=b2g + MO Center= -7.4D-15, -6.3D-14, 1.5D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.937425 4 C pz 90 -0.937425 5 C pz + 49 -0.386878 3 C d 1 103 -0.386878 6 C d 1 + 121 -0.386878 7 C d 1 175 -0.386878 10 C d 1 + 195 0.350703 13 H pz 200 -0.350703 14 H pz + 205 -0.350703 15 H pz 220 0.350703 18 H pz + + Vector 178 Occ=0.000000D+00 E= 2.114579D+00 Symmetry=b2u + MO Center= -4.6D-12, 1.1D-12, 1.9D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.973504 3 C s 105 10.973504 6 C s + 123 -10.973504 7 C s 177 -10.973504 10 C s + 15 -5.673000 1 C s 33 -5.673000 2 C s + 141 5.673000 8 C s 159 5.673000 9 C s + 71 4.452751 4 C py 89 4.452751 5 C py + + Vector 179 Occ=0.000000D+00 E= 2.150213D+00 Symmetry=b1g + MO Center= 3.2D-12, -2.6D-13, -1.4D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 5.941454 4 C py 80 -5.941454 5 C py + 71 4.821573 4 C py 89 -4.821573 5 C py + 44 3.450604 3 C py 51 3.435700 3 C s + 98 -3.450604 6 C py 105 -3.435700 6 C s + 116 -3.450604 7 C py 123 3.435700 7 C s + + Vector 180 Occ=0.000000D+00 E= 2.178687D+00 Symmetry=b3u + MO Center= 3.8D-13, -8.1D-14, -2.0D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 16.544874 4 C px 88 16.544874 5 C px + 53 9.044081 3 C py 107 -9.044081 6 C py + 125 9.044081 7 C py 179 -9.044081 10 C py + 16 -8.671335 1 C px 34 -8.671335 2 C px + 142 -8.671335 8 C px 160 -8.671335 9 C px + + Vector 181 Occ=0.000000D+00 E= 2.187174D+00 Symmetry=b1g + MO Center= 1.0D-12, -2.0D-13, 2.4D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.962910 3 C py 107 -5.962910 6 C py + 125 -5.962910 7 C py 179 5.962910 10 C py + 16 -4.400297 1 C px 34 -4.400297 2 C px + 142 4.400297 8 C px 160 4.400297 9 C px + 17 -2.259919 1 C py 35 2.259919 2 C py + + Vector 182 Occ=0.000000D+00 E= 2.188212D+00 Symmetry=b2u + MO Center= -5.2D-14, -2.1D-12, -2.1D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.514005 3 C s 105 5.514005 6 C s + 123 -5.514005 7 C s 177 -5.514005 10 C s + 15 -3.530821 1 C s 33 -3.530821 2 C s + 141 3.530821 8 C s 159 3.530821 9 C s + 52 2.350899 3 C px 106 -2.350899 6 C px + + Vector 183 Occ=0.000000D+00 E= 2.203821D+00 Symmetry=b1u + MO Center= 9.3D-14, 6.5D-14, 1.3D-15, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.352662 3 C d 1 103 0.352662 6 C d 1 + 121 0.352662 7 C d 1 175 -0.352662 10 C d 1 + 47 0.323052 3 C d -1 101 0.323052 6 C d -1 + 119 -0.323052 7 C d -1 173 -0.323052 10 C d -1 + 195 0.250814 13 H pz 200 0.250814 14 H pz + + Vector 184 Occ=0.000000D+00 E= 2.204370D+00 Symmetry=ag + MO Center= -9.5D-15, 1.4D-12, -1.3D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.257078 4 C s 75 4.257078 5 C s + 3 -1.779372 1 C s 21 -1.779372 2 C s + 44 -1.777704 3 C py 98 -1.777704 6 C py + 116 1.777704 7 C py 129 -1.779372 8 C s + 147 -1.779372 9 C s 170 1.777704 10 C py + + Vector 185 Occ=0.000000D+00 E= 2.204921D+00 Symmetry=b3u + MO Center= -3.1D-13, 3.0D-13, 9.1D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 2.879186 4 C s 75 -2.879186 5 C s + 61 2.324883 4 C px 79 2.324883 5 C px + 3 -2.157615 1 C s 21 2.157615 2 C s + 129 -2.157615 8 C s 147 2.157615 9 C s + 69 -2.136728 4 C s 87 2.136728 5 C s + + Vector 186 Occ=0.000000D+00 E= 2.263311D+00 Symmetry=b1g + MO Center= -1.9D-13, -2.9D-13, 8.4D-19, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 12.310103 4 C py 89 -12.310103 5 C py + 53 8.392549 3 C py 107 -8.392549 6 C py + 125 -8.392549 7 C py 179 8.392549 10 C py + 16 -7.348993 1 C px 34 -7.348993 2 C px + 142 7.348993 8 C px 160 7.348993 9 C px + + Vector 187 Occ=0.000000D+00 E= 2.269531D+00 Symmetry=b2u + MO Center= -1.2D-13, 5.6D-14, 6.8D-18, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.680825 3 C s 105 2.680825 6 C s + 123 -2.680825 7 C s 177 -2.680825 10 C s + 62 2.214632 4 C py 80 2.214632 5 C py + 3 2.164726 1 C s 21 2.164726 2 C s + 129 -2.164726 8 C s 147 -2.164726 9 C s + + Vector 188 Occ=0.000000D+00 E= 2.281231D+00 Symmetry=b2g + MO Center= -1.9D-14, 1.6D-13, -7.3D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.647696 4 C d 1 85 0.647696 5 C d 1 + 72 0.552379 4 C pz 90 -0.552379 5 C pz + 13 0.290376 1 C d 1 31 0.290376 2 C d 1 + 139 0.290376 8 C d 1 157 0.290376 9 C d 1 + 11 -0.245026 1 C d -1 29 0.245026 2 C d -1 + + Vector 189 Occ=0.000000D+00 E= 2.319685D+00 Symmetry=b3g + MO Center= 3.6D-14, 4.9D-13, 2.3D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.444473 3 C d -1 101 0.444473 6 C d -1 + 119 0.444473 7 C d -1 173 0.444473 10 C d -1 + 11 0.332974 1 C d -1 29 0.332974 2 C d -1 + 137 0.332974 8 C d -1 155 0.332974 9 C d -1 + 65 0.267248 4 C d -1 83 0.267248 5 C d -1 + + Vector 190 Occ=0.000000D+00 E= 2.321793D+00 Symmetry=au + MO Center= -9.8D-14, -1.3D-14, 3.4D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.470111 1 C d 1 31 0.470111 2 C d 1 + 139 -0.470111 8 C d 1 157 -0.470111 9 C d 1 + 65 -0.395323 4 C d -1 83 0.395323 5 C d -1 + 185 0.194951 11 H pz 190 -0.194951 12 H pz + 210 -0.194951 16 H pz 215 0.194951 17 H pz + + Vector 191 Occ=0.000000D+00 E= 2.386007D+00 Symmetry=b3u + MO Center= -3.1D-14, -2.7D-13, 1.7D-17, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.664462 4 C s 87 -7.664462 5 C s + 15 7.371517 1 C s 33 -7.371517 2 C s + 141 7.371517 8 C s 159 -7.371517 9 C s + 61 6.978135 4 C px 79 6.978135 5 C px + 39 3.758649 3 C s 93 -3.758649 6 C s + + Vector 192 Occ=0.000000D+00 E= 2.393739D+00 Symmetry=b1u + MO Center= -5.3D-14, -3.3D-13, 4.9D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.377702 3 C d -1 101 0.377702 6 C d -1 + 119 -0.377702 7 C d -1 173 -0.377702 10 C d -1 + 11 0.348080 1 C d -1 29 0.348080 2 C d -1 + 137 -0.348080 8 C d -1 155 -0.348080 9 C d -1 + 49 0.296201 3 C d 1 103 -0.296201 6 C d 1 + + Vector 193 Occ=0.000000D+00 E= 2.414404D+00 Symmetry=b1g + MO Center= 1.0D-13, -2.8D-13, -3.6D-17, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.569289 3 C py 107 -2.569289 6 C py + 125 -2.569289 7 C py 179 2.569289 10 C py + 71 2.123833 4 C py 89 -2.123833 5 C py + 16 -1.414617 1 C px 34 -1.414617 2 C px + 142 1.414617 8 C px 160 1.414617 9 C px + + Vector 194 Occ=0.000000D+00 E= 2.425198D+00 Symmetry=ag + MO Center= 3.2D-13, -1.7D-13, -4.0D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -4.267924 4 C s 87 -4.267924 5 C s + 51 3.912004 3 C s 105 3.912004 6 C s + 123 3.912004 7 C s 177 3.912004 10 C s + 57 -2.579408 4 C s 75 -2.579408 5 C s + 15 -1.775632 1 C s 33 -1.775632 2 C s + + Vector 195 Occ=0.000000D+00 E= 2.427253D+00 Symmetry=b3g + MO Center= -6.2D-14, -2.5D-13, 2.1D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.452925 4 C d -1 83 -0.452925 5 C d -1 + 49 0.439323 3 C d 1 103 -0.439323 6 C d 1 + 121 0.439323 7 C d 1 175 -0.439323 10 C d 1 + 195 -0.230830 13 H pz 200 -0.230830 14 H pz + 205 0.230830 15 H pz 220 0.230830 18 H pz + + Vector 196 Occ=0.000000D+00 E= 2.479286D+00 Symmetry=b2g + MO Center= 6.9D-14, 1.4D-13, -5.0D-17, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.426008 1 C d 1 31 0.426008 2 C d 1 + 139 0.426008 8 C d 1 157 0.426008 9 C d 1 + 72 0.418618 4 C pz 90 -0.418618 5 C pz + 11 0.311164 1 C d -1 29 -0.311164 2 C d -1 + 137 -0.311164 8 C d -1 155 0.311164 9 C d -1 + + Vector 197 Occ=0.000000D+00 E= 2.533487D+00 Symmetry=au + MO Center= 1.3D-13, -6.5D-14, 1.6D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.467884 1 C d -1 29 -0.467884 2 C d -1 + 137 0.467884 8 C d -1 155 -0.467884 9 C d -1 + 49 -0.302297 3 C d 1 103 -0.302297 6 C d 1 + 121 0.302297 7 C d 1 175 0.302297 10 C d 1 + 47 -0.260559 3 C d -1 101 0.260559 6 C d -1 + + Vector 198 Occ=0.000000D+00 E= 2.575686D+00 Symmetry=b3u + MO Center= 6.0D-14, 6.0D-13, 2.1D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 7.997886 4 C s 75 -7.997886 5 C s + 15 -5.661708 1 C s 33 5.661708 2 C s + 141 -5.661708 8 C s 159 5.661708 9 C s + 69 -4.606435 4 C s 87 4.606435 5 C s + 61 3.562879 4 C px 79 3.562879 5 C px + + Vector 199 Occ=0.000000D+00 E= 2.630713D+00 Symmetry=b2u + MO Center= -1.9D-13, -6.8D-14, 4.0D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 3.466682 3 C s 93 3.466682 6 C s + 111 -3.466682 7 C s 165 -3.466682 10 C s + 51 -2.196059 3 C s 105 -2.196059 6 C s + 123 2.196059 7 C s 177 2.196059 10 C s + 62 1.960157 4 C py 80 1.960157 5 C py + + Vector 200 Occ=0.000000D+00 E= 2.644361D+00 Symmetry=b1g + MO Center= 3.4D-13, -5.2D-13, 1.4D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.200089 1 C s 21 -3.200089 2 C s + 129 -3.200089 8 C s 147 3.200089 9 C s + 71 1.930620 4 C py 89 -1.930620 5 C py + 15 -1.901494 1 C s 33 1.901494 2 C s + 141 1.901494 8 C s 159 -1.901494 9 C s + + Vector 201 Occ=0.000000D+00 E= 2.656390D+00 Symmetry=au + MO Center= 4.5D-14, 4.8D-14, 1.3D-17, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.523265 4 C d -1 83 -0.523265 5 C d -1 + 13 0.346331 1 C d 1 31 0.346331 2 C d 1 + 139 -0.346331 8 C d 1 157 -0.346331 9 C d 1 + 47 0.322654 3 C d -1 101 -0.322654 6 C d -1 + 119 -0.322654 7 C d -1 173 0.322654 10 C d -1 + + Vector 202 Occ=0.000000D+00 E= 2.678181D+00 Symmetry=ag + MO Center= -2.2D-14, 1.5D-13, -2.0D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 3.907922 4 C s 75 3.907922 5 C s + 39 -3.345551 3 C s 93 -3.345551 6 C s + 111 -3.345551 7 C s 165 -3.345551 10 C s + 51 1.592281 3 C s 105 1.592281 6 C s + 123 1.592281 7 C s 177 1.592281 10 C s + + Vector 203 Occ=0.000000D+00 E= 2.694882D+00 Symmetry=b2g + MO Center= 5.6D-14, -3.3D-13, -4.1D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.519306 4 C d 1 85 0.519306 5 C d 1 + 47 -0.381918 3 C d -1 101 0.381918 6 C d -1 + 119 -0.381918 7 C d -1 173 0.381918 10 C d -1 + 11 0.290456 1 C d -1 29 -0.290456 2 C d -1 + 137 -0.290456 8 C d -1 155 0.290456 9 C d -1 + + Vector 204 Occ=0.000000D+00 E= 2.759086D+00 Symmetry=b2u + MO Center= -1.8D-13, -4.1D-13, -1.2D-19, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.419849 3 C s 105 3.419849 6 C s + 123 -3.419849 7 C s 177 -3.419849 10 C s + 71 1.321981 4 C py 89 1.321981 5 C py + 52 1.188238 3 C px 106 -1.188238 6 C px + 124 1.188238 7 C px 178 -1.188238 10 C px + + Vector 205 Occ=0.000000D+00 E= 2.784808D+00 Symmetry=ag + MO Center= -3.8D-14, 2.8D-13, -7.9D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.652280 4 C s 87 1.652280 5 C s + 51 -1.288654 3 C s 105 -1.288654 6 C s + 123 -1.288654 7 C s 177 -1.288654 10 C s + 3 -0.807259 1 C s 21 -0.807259 2 C s + 129 -0.807259 8 C s 147 -0.807259 9 C s + + Vector 206 Occ=0.000000D+00 E= 2.801480D+00 Symmetry=b2u + MO Center= -2.3D-14, -1.0D-14, -1.1D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.492669 4 C py 89 1.492669 5 C py + 15 1.147379 1 C s 33 1.147379 2 C s + 141 -1.147379 8 C s 159 -1.147379 9 C s + 182 0.819354 11 H s 187 0.819354 12 H s + 207 -0.819354 16 H s 212 -0.819354 17 H s + + Vector 207 Occ=0.000000D+00 E= 2.812539D+00 Symmetry=b3u + MO Center= 4.8D-14, -1.5D-12, -1.1D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.795480 4 C px 79 2.795480 5 C px + 15 -1.662022 1 C s 33 1.662022 2 C s + 141 -1.662022 8 C s 159 1.662022 9 C s + 3 1.333163 1 C s 21 -1.333163 2 C s + 129 1.333163 8 C s 147 -1.333163 9 C s + + Vector 208 Occ=0.000000D+00 E= 2.828833D+00 Symmetry=b1g + MO Center= -1.3D-13, 3.9D-12, -5.9D-18, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.409264 3 C py 107 -4.409264 6 C py + 125 -4.409264 7 C py 179 4.409264 10 C py + 16 -3.548019 1 C px 34 -3.548019 2 C px + 142 3.548019 8 C px 160 3.548019 9 C px + 71 3.504894 4 C py 89 -3.504894 5 C py + + Vector 209 Occ=0.000000D+00 E= 2.914187D+00 Symmetry=b3u + MO Center= -2.9D-14, -2.5D-12, 1.2D-17, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.087404 4 C s 75 -6.087404 5 C s + 39 -4.613803 3 C s 93 4.613803 6 C s + 111 4.613803 7 C s 165 -4.613803 10 C s + 3 -4.075895 1 C s 21 4.075895 2 C s + 129 -4.075895 8 C s 147 4.075895 9 C s + + Vector 210 Occ=0.000000D+00 E= 2.923219D+00 Symmetry=ag + MO Center= -3.9D-14, 3.9D-14, -4.1D-19, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.773036 1 C s 33 1.773036 2 C s + 141 1.773036 8 C s 159 1.773036 9 C s + 51 -1.365288 3 C s 105 -1.365288 6 C s + 123 -1.365288 7 C s 177 -1.365288 10 C s + 69 -0.788313 4 C s 87 -0.788313 5 C s + + Vector 211 Occ=0.000000D+00 E= 2.949012D+00 Symmetry=b3u + MO Center= 6.7D-14, 1.0D-13, 8.8D-17, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.615301 1 C s 33 -4.615301 2 C s + 141 4.615301 8 C s 159 -4.615301 9 C s + 61 4.547230 4 C px 79 4.547230 5 C px + 69 3.576031 4 C s 87 -3.576031 5 C s + 57 3.372551 4 C s 75 -3.372551 5 C s + + Vector 212 Occ=0.000000D+00 E= 3.015346D+00 Symmetry=b1g + MO Center= 4.3D-14, -1.1D-13, -4.7D-19, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 -2.281199 4 C py 80 2.281199 5 C py + 53 2.074538 3 C py 107 -2.074538 6 C py + 125 -2.074538 7 C py 179 2.074538 10 C py + 39 -1.717702 3 C s 93 1.717702 6 C s + 111 -1.717702 7 C s 165 1.717702 10 C s + + Vector 213 Occ=0.000000D+00 E= 3.105010D+00 Symmetry=b1g + MO Center= 9.4D-14, -1.1D-13, 3.7D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.212398 1 C px 34 1.212398 2 C px + 142 -1.212398 8 C px 160 -1.212398 9 C px + 53 -1.187892 3 C py 107 1.187892 6 C py + 125 1.187892 7 C py 179 -1.187892 10 C py + 62 -0.921998 4 C py 80 0.921998 5 C py + + Vector 214 Occ=0.000000D+00 E= 3.147598D+00 Symmetry=b2u + MO Center= -4.6D-15, -6.8D-14, 2.2D-18, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.006074 3 C s 105 4.006074 6 C s + 123 -4.006074 7 C s 177 -4.006074 10 C s + 15 -2.401858 1 C s 33 -2.401858 2 C s + 141 2.401858 8 C s 159 2.401858 9 C s + 52 1.534057 3 C px 106 -1.534057 6 C px + + Vector 215 Occ=0.000000D+00 E= 3.171363D+00 Symmetry=ag + MO Center= -7.3D-14, 5.2D-14, -9.6D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.566394 4 C s 87 -2.566394 5 C s + 51 2.478336 3 C s 105 2.478336 6 C s + 123 2.478336 7 C s 177 2.478336 10 C s + 15 -1.197596 1 C s 33 -1.197596 2 C s + 141 -1.197596 8 C s 159 -1.197596 9 C s + + Vector 216 Occ=0.000000D+00 E= 3.265127D+00 Symmetry=b3u + MO Center= -1.3D-13, 2.7D-13, 1.1D-18, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.596817 1 C s 33 -2.596817 2 C s + 141 2.596817 8 C s 159 -2.596817 9 C s + 69 2.362324 4 C s 87 -2.362324 5 C s + 61 -1.586905 4 C px 79 -1.586905 5 C px + 57 -1.199265 4 C s 75 1.199265 5 C s + + Vector 217 Occ=0.000000D+00 E= 3.555476D+00 Symmetry=b3u + MO Center= -1.4D-14, -8.5D-14, -6.2D-20, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -2.435560 4 C s 75 2.435560 5 C s + 15 2.370518 1 C s 33 -2.370518 2 C s + 141 2.370518 8 C s 159 -2.370518 9 C s + 69 2.343795 4 C s 87 -2.343795 5 C s + 3 1.373684 1 C s 21 -1.373684 2 C s + + Vector 218 Occ=0.000000D+00 E= 3.673257D+00 Symmetry=b1g + MO Center= -1.2D-15, -8.5D-14, 6.4D-19, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.165431 3 C s 93 -2.165431 6 C s + 111 2.165431 7 C s 165 -2.165431 10 C s + 3 1.975799 1 C s 21 -1.975799 2 C s + 129 -1.975799 8 C s 147 1.975799 9 C s + 62 1.876647 4 C py 80 -1.876647 5 C py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 1466.423273636026 0.000000000000 0.000000000000 + 0.000000000000 579.038005371624 0.000000000000 + 0.000000000000 0.000000000000 2045.461279007649 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 + + 1 1 0 0 0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -38.495717 -191.535940 -191.535940 344.576163 + 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -38.295595 -431.731518 -431.731518 825.167442 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -48.313139 -24.156570 -24.156570 0.000000 + + Line search: + step= 1.00 grad=-1.0D-03 hess= 3.8D-04 energy= -385.445301 mode=downhill + new step= 1.33 predicted energy= -385.445342 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.71064354 -2.43604350 0.00000000 + 2 C 6.0000 -0.71064354 -2.43604350 0.00000000 + 3 C 6.0000 -1.40386981 -1.24765775 0.00000000 + 4 C 6.0000 -0.71364743 0.00000000 0.00000000 + 5 C 6.0000 0.71364743 0.00000000 0.00000000 + 6 C 6.0000 1.40386981 -1.24765775 0.00000000 + 7 C 6.0000 1.40386981 1.24765775 0.00000000 + 8 C 6.0000 0.71064354 2.43604350 0.00000000 + 9 C 6.0000 -0.71064354 2.43604350 0.00000000 + 10 C 6.0000 -1.40386981 1.24765775 0.00000000 + 11 H 1.0000 1.24592513 -3.38462314 0.00000000 + 12 H 1.0000 -1.24592513 -3.38462314 0.00000000 + 13 H 1.0000 -2.49371614 -1.24147919 0.00000000 + 14 H 1.0000 2.49371614 -1.24147919 0.00000000 + 15 H 1.0000 2.49371614 1.24147919 0.00000000 + 16 H 1.0000 1.24592513 3.38462314 0.00000000 + 17 H 1.0000 -1.24592513 3.38462314 0.00000000 + 18 H 1.0000 -2.49371614 1.24147919 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 456.6600361438 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 -0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 5 + + Symmetry unique atoms + + 1 3 4 11 13 + + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + WARNING : Found 2 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 2.42289E-06 + Largest S eigenvalue : 3.87869E-06 + + + !! The overlap matrix has 2 vectors deemed linearly dependent with + eigenvalues: + 2.42D-06 3.88D-06 + + + Loading old vectors from job with title : + +naphthalene in ma-SVP basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b3u 3 b2u 4 ag 5 b1g + 6 b3u 7 b2u 8 ag 9 b1g 10 b3u + 11 ag 12 b2u 13 b3u 14 ag 15 b1g + 16 b2u 17 b3u 18 ag 19 b2u 20 b1g + 21 ag 22 b3u 23 ag 24 b1g 25 b2u + 26 b1u 27 b3u 28 b2u 29 b1g 30 b3g + 31 ag 32 b2g 33 b1u 34 au 35 b3g + 36 b2g 37 ag 38 b2u 39 b3u 40 b1u + 41 b1g 42 ag 43 ag 44 b3u + + Time after variat. SCF: 14.3 + Time prior to 1st pass: 14.3 + + Grid_pts file = ./dft_napht_masvp.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 242 + Stack Space remaining (MW): 26.21 26212740 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -385.4452236043 -8.42D+02 3.27D-04 1.50D-04 15.2 + d= 0,ls=0.0,diis 2 -385.4452388982 -1.53D-05 4.34D-05 1.67D-05 16.1 + d= 0,ls=0.0,diis 3 -385.4452398390 -9.41D-07 2.68D-05 9.91D-06 17.0 + d= 0,ls=0.0,diis 4 -385.4452411396 -1.30D-06 5.17D-06 4.11D-07 17.9 + d= 0,ls=0.0,diis 5 -385.4452411923 -5.27D-08 1.54D-06 4.31D-08 18.7 + + + Total DFT energy = -385.445241192250 + One electron energy = -1422.944139905432 + Coulomb energy = 637.770149932548 + Exchange-Corr. energy = -56.931287363141 + Nuclear repulsion energy = 456.660036143775 + + Numeric. integr. density = 67.999983439364 + + Total iterative time = 4.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 1.0 1.0 + b1g 6.0 6.0 + b1u 2.0 2.0 + b2g 1.0 1.0 + b2u 7.0 7.0 + b3g 1.0 1.0 + b3u 7.0 7.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.057047D+01 Symmetry=ag + MO Center= -2.8D-12, 7.8D-15, 2.0D-21, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.698158 4 C s 73 0.698158 5 C s + 69 -0.119532 4 C s 87 -0.119532 5 C s + 51 0.058666 3 C s 105 0.058666 6 C s + 123 0.058666 7 C s 177 0.058666 10 C s + 37 0.032450 3 C s 91 0.032450 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.056988D+01 Symmetry=b3u + MO Center= 2.8D-12, 4.0D-22, 3.0D-33, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697539 4 C s 73 -0.697539 5 C s + 70 -0.056053 4 C px 88 -0.056053 5 C px + 37 0.035923 3 C s 91 -0.035923 6 C s + 109 -0.035923 7 C s 163 0.035923 10 C s + 56 0.032372 4 C s 74 -0.032372 5 C s + + Vector 3 Occ=2.000000D+00 E=-1.056463D+01 Symmetry=b2u + MO Center= -4.6D-12, 6.2D-11, -1.8D-19, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.402066 3 C s 91 0.402066 6 C s + 109 -0.402066 7 C s 163 -0.402066 10 C s + 1 0.288249 1 C s 19 0.288249 2 C s + 127 -0.288249 8 C s 145 -0.288249 9 C s + 51 -0.064115 3 C s 105 -0.064115 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.056459D+01 Symmetry=ag + MO Center= 4.4D-17, -6.4D-11, -1.5D-28, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.398902 3 C s 91 0.398902 6 C s + 109 0.398902 7 C s 163 0.398902 10 C s + 1 0.291473 1 C s 19 0.291473 2 C s + 127 0.291473 8 C s 145 0.291473 9 C s + 69 -0.085901 4 C s 87 -0.085901 5 C s + + Vector 5 Occ=2.000000D+00 E=-1.056454D+01 Symmetry=b1g + MO Center= 3.1D-12, -1.7D-10, -4.0D-18, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.463191 3 C s 91 -0.463191 6 C s + 109 0.463191 7 C s 163 -0.463191 10 C s + 1 -0.173409 1 C s 19 0.173409 2 C s + 127 0.173409 8 C s 145 -0.173409 9 C s + 71 -0.083470 4 C py 89 0.083470 5 C py + + Vector 6 Occ=2.000000D+00 E=-1.056450D+01 Symmetry=b3u + MO Center= 1.3D-15, 1.7D-10, 2.7D-28, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.462042 3 C s 91 -0.462042 6 C s + 109 -0.462042 7 C s 163 0.462042 10 C s + 1 -0.172950 1 C s 19 0.172950 2 C s + 127 -0.172950 8 C s 145 0.172950 9 C s + 55 -0.049520 4 C s 57 0.049324 4 C s + + Vector 7 Occ=2.000000D+00 E=-1.056376D+01 Symmetry=b2u + MO Center= 1.5D-12, -9.7D-16, 5.0D-31, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.402047 1 C s 19 0.402047 2 C s + 127 -0.402047 8 C s 145 -0.402047 9 C s + 37 -0.288063 3 C s 91 -0.288063 6 C s + 109 0.288063 7 C s 163 0.288063 10 C s + 15 -0.027871 1 C s 33 -0.027871 2 C s + + Vector 8 Occ=2.000000D+00 E=-1.056375D+01 Symmetry=ag + MO Center= 9.2D-12, 1.7D-12, 4.5D-21, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.399753 1 C s 19 0.399753 2 C s + 127 0.399753 8 C s 145 0.399753 9 C s + 37 -0.290696 3 C s 91 -0.290696 6 C s + 109 -0.290696 7 C s 163 -0.290696 10 C s + 51 0.033901 3 C s 105 0.033901 6 C s + + Vector 9 Occ=2.000000D+00 E=-1.056333D+01 Symmetry=b1g + MO Center= 8.5D-16, -3.6D-16, -6.7D-33, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.463087 1 C s 19 -0.463087 2 C s + 127 -0.463087 8 C s 145 0.463087 9 C s + 37 0.173227 3 C s 91 -0.173227 6 C s + 109 0.173227 7 C s 163 -0.173227 10 C s + 53 0.079846 3 C py 107 -0.079846 6 C py + + Vector 10 Occ=2.000000D+00 E=-1.056331D+01 Symmetry=b3u + MO Center= -9.2D-12, 3.0D-13, -8.1D-19, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.463281 1 C s 19 -0.463281 2 C s + 127 0.463281 8 C s 145 -0.463281 9 C s + 37 0.172603 3 C s 91 -0.172603 6 C s + 109 -0.172603 7 C s 163 0.172603 10 C s + 70 -0.084596 4 C px 88 -0.084596 5 C px + + Vector 11 Occ=2.000000D+00 E=-9.747387D-01 Symmetry=ag + MO Center= -1.4D-17, -1.5D-16, 2.9D-33, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.254874 4 C s 74 0.254874 5 C s + 69 0.190154 4 C s 87 0.190154 5 C s + 38 0.162574 3 C s 92 0.162574 6 C s + 110 0.162574 7 C s 164 0.162574 10 C s + 2 0.134272 1 C s 20 0.134272 2 C s + + Vector 12 Occ=2.000000D+00 E=-9.179137D-01 Symmetry=b2u + MO Center= -1.4D-14, 1.1D-14, -7.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.225242 1 C s 20 0.225242 2 C s + 128 -0.225242 8 C s 146 -0.225242 9 C s + 38 0.158662 3 C s 92 0.158662 6 C s + 110 -0.158662 7 C s 164 -0.158662 10 C s + 1 -0.116641 1 C s 19 -0.116641 2 C s + + Vector 13 Occ=2.000000D+00 E=-8.656625D-01 Symmetry=b3u + MO Center= -2.1D-17, -2.0D-16, -3.8D-30, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.228815 3 C s 92 -0.228815 6 C s + 110 -0.228815 7 C s 164 0.228815 10 C s + 56 0.200576 4 C s 74 -0.200576 5 C s + 70 -0.157460 4 C px 88 -0.157460 5 C px + 37 -0.116395 3 C s 91 0.116395 6 C s + + Vector 14 Occ=2.000000D+00 E=-8.307236D-01 Symmetry=ag + MO Center= -4.0D-16, -1.3D-14, -4.9D-18, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.245459 4 C s 74 -0.245459 5 C s + 2 0.230035 1 C s 20 0.230035 2 C s + 128 0.230035 8 C s 146 0.230035 9 C s + 55 0.120131 4 C s 73 0.120131 5 C s + 1 -0.115978 1 C s 19 -0.115978 2 C s + + Vector 15 Occ=2.000000D+00 E=-8.075841D-01 Symmetry=b1g + MO Center= 1.4D-14, -4.9D-18, -2.1D-31, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.277381 4 C py 89 -0.277381 5 C py + 38 -0.234154 3 C s 92 0.234154 6 C s + 110 -0.234154 7 C s 164 0.234154 10 C s + 2 0.160335 1 C s 20 -0.160335 2 C s + 128 -0.160335 8 C s 146 0.160335 9 C s + + Vector 16 Occ=2.000000D+00 E=-7.069479D-01 Symmetry=b2u + MO Center= 4.7D-17, 1.0D-15, 2.6D-32, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.186461 3 C s 51 -0.185616 3 C s + 92 0.186461 6 C s 105 -0.185616 6 C s + 110 -0.186461 7 C s 123 0.185616 7 C s + 164 -0.186461 10 C s 177 0.185616 10 C s + 59 -0.158451 4 C py 77 -0.158451 5 C py + + Vector 17 Occ=2.000000D+00 E=-6.919369D-01 Symmetry=b3u + MO Center= -5.3D-16, -3.0D-16, -8.0D-32, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.200345 4 C s 74 -0.200345 5 C s + 2 0.188114 1 C s 20 -0.188114 2 C s + 128 0.188114 8 C s 146 -0.188114 9 C s + 41 0.167085 3 C py 95 -0.167085 6 C py + 113 0.167085 7 C py 167 -0.167085 10 C py + + Vector 18 Occ=2.000000D+00 E=-6.774216D-01 Symmetry=ag + MO Center= -5.0D-16, 1.8D-14, -6.5D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.197965 4 C px 76 -0.197965 5 C px + 38 -0.169174 3 C s 92 -0.169174 6 C s + 110 -0.169174 7 C s 164 -0.169174 10 C s + 69 -0.147045 4 C s 87 -0.147045 5 C s + 56 0.143074 4 C s 74 0.143074 5 C s + + Vector 19 Occ=2.000000D+00 E=-5.923102D-01 Symmetry=b2u + MO Center= -9.0D-15, -5.6D-14, -5.3D-16, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.181671 3 C s 105 0.181671 6 C s + 123 -0.181671 7 C s 177 -0.181671 10 C s + 40 0.154692 3 C px 94 -0.154692 6 C px + 112 0.154692 7 C px 166 -0.154692 10 C px + 4 -0.145315 1 C px 22 0.145315 2 C px + + Vector 20 Occ=2.000000D+00 E=-5.832712D-01 Symmetry=b1g + MO Center= 1.6D-14, -7.4D-17, 1.6D-29, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.338370 3 C s 93 -0.338370 6 C s + 111 0.338370 7 C s 165 -0.338370 10 C s + 3 0.280858 1 C s 21 -0.280858 2 C s + 129 -0.280858 8 C s 147 0.280858 9 C s + 62 0.177820 4 C py 80 -0.177820 5 C py + + Vector 21 Occ=2.000000D+00 E=-5.694703D-01 Symmetry=ag + MO Center= 3.4D-17, 6.5D-14, 2.1D-30, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.214634 1 C py 23 0.214634 2 C py + 131 -0.214634 8 C py 149 -0.214634 9 C py + 57 -0.143022 4 C s 75 -0.143022 5 C s + 41 -0.142125 3 C py 95 -0.142125 6 C py + 113 0.142125 7 C py 167 0.142125 10 C py + + Vector 22 Occ=2.000000D+00 E=-5.181044D-01 Symmetry=b3u + MO Center= -3.4D-15, -1.8D-14, 9.8D-17, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.390478 4 C s 75 -0.390478 5 C s + 70 0.226197 4 C px 88 0.226197 5 C px + 40 0.211961 3 C px 94 0.211961 6 C px + 112 0.211961 7 C px 166 0.211961 10 C px + 191 -0.205549 13 H s 196 0.205549 14 H s + + Vector 23 Occ=2.000000D+00 E=-5.133720D-01 Symmetry=ag + MO Center= 4.3D-15, -2.3D-14, 3.1D-31, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.248711 4 C px 76 -0.248711 5 C px + 4 0.225088 1 C px 22 -0.225088 2 C px + 130 0.225088 8 C px 148 -0.225088 9 C px + 57 0.147968 4 C s 75 0.147968 5 C s + 181 0.116113 11 H s 186 0.116113 12 H s + + Vector 24 Occ=2.000000D+00 E=-4.875707D-01 Symmetry=b1g + MO Center= -6.9D-15, 1.8D-14, -9.1D-32, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.238162 3 C px 94 0.238162 6 C px + 112 -0.238162 7 C px 166 -0.238162 10 C px + 71 0.226095 4 C py 89 -0.226095 5 C py + 191 -0.193085 13 H s 196 0.193085 14 H s + 201 -0.193085 15 H s 216 0.193085 18 H s + + Vector 25 Occ=2.000000D+00 E=-4.866977D-01 Symmetry=b2u + MO Center= -7.6D-17, -7.6D-17, 2.6D-30, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.225766 4 C py 77 -0.225766 5 C py + 41 0.213206 3 C py 95 0.213206 6 C py + 113 0.213206 7 C py 167 0.213206 10 C py + 5 -0.190778 1 C py 23 -0.190778 2 C py + 131 -0.190778 8 C py 149 -0.190778 9 C py + + Vector 26 Occ=2.000000D+00 E=-4.683835D-01 Symmetry=b3u + MO Center= -4.3D-17, 1.6D-16, 7.1D-32, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.218899 1 C py 23 -0.218899 2 C py + 131 -0.218899 8 C py 149 0.218899 9 C py + 181 -0.202470 11 H s 186 0.202470 12 H s + 206 -0.202470 16 H s 211 0.202470 17 H s + 39 -0.195626 3 C s 93 0.195626 6 C s + + Vector 27 Occ=2.000000D+00 E=-4.679261D-01 Symmetry=b1u + MO Center= 2.3D-15, 1.3D-14, 3.2D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.242254 4 C pz 78 0.242254 5 C pz + 42 0.165183 3 C pz 96 0.165183 6 C pz + 114 0.165183 7 C pz 168 0.165183 10 C pz + 6 0.135737 1 C pz 24 0.135737 2 C pz + 132 0.135737 8 C pz 150 0.135737 9 C pz + + Vector 28 Occ=2.000000D+00 E=-4.346048D-01 Symmetry=b2u + MO Center= -5.3D-15, -3.6D-15, -4.0D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.243428 1 C px 22 -0.243428 2 C px + 130 -0.243428 8 C px 148 0.243428 9 C px + 191 -0.148814 13 H s 196 -0.148814 14 H s + 201 0.148814 15 H s 216 0.148814 18 H s + 40 0.146665 3 C px 94 -0.146665 6 C px + + Vector 29 Occ=2.000000D+00 E=-4.016029D-01 Symmetry=b1g + MO Center= 3.9D-15, -1.7D-15, -9.0D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.228883 3 C py 95 -0.228883 6 C py + 113 -0.228883 7 C py 167 0.228883 10 C py + 59 -0.225515 4 C py 77 0.225515 5 C py + 5 0.186273 1 C py 23 -0.186273 2 C py + 131 0.186273 8 C py 149 -0.186273 9 C py + + Vector 30 Occ=2.000000D+00 E=-3.979118D-01 Symmetry=b3g + MO Center= -1.4D-15, -1.1D-14, 1.7D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.236190 1 C pz 24 0.236190 2 C pz + 132 -0.236190 8 C pz 150 -0.236190 9 C pz + 42 0.156014 3 C pz 96 0.156014 6 C pz + 114 -0.156014 7 C pz 168 -0.156014 10 C pz + 9 0.136263 1 C pz 27 0.136263 2 C pz + + Vector 31 Occ=2.000000D+00 E=-3.931083D-01 Symmetry=ag + MO Center= 1.5D-15, -1.4D-15, -8.3D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.280457 4 C px 76 -0.280457 5 C px + 191 0.169781 13 H s 196 0.169781 14 H s + 201 0.169781 15 H s 216 0.169781 18 H s + 4 -0.166685 1 C px 22 0.166685 2 C px + 40 -0.165964 3 C px 94 0.165964 6 C px + + Vector 32 Occ=2.000000D+00 E=-3.493149D-01 Symmetry=b2g + MO Center= -3.3D-15, 3.2D-15, 2.8D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.233255 3 C pz 96 -0.233255 6 C pz + 114 -0.233255 7 C pz 168 0.233255 10 C pz + 60 0.194983 4 C pz 78 -0.194983 5 C pz + 45 0.146910 3 C pz 99 -0.146910 6 C pz + 117 -0.146910 7 C pz 171 0.146910 10 C pz + + Vector 33 Occ=2.000000D+00 E=-3.006856D-01 Symmetry=b1u + MO Center= -1.0D-15, 3.2D-15, 4.6D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.269870 4 C pz 78 0.269870 5 C pz + 6 -0.233666 1 C pz 24 -0.233666 2 C pz + 132 -0.233666 8 C pz 150 -0.233666 9 C pz + 63 0.190840 4 C pz 81 0.190840 5 C pz + 9 -0.160683 1 C pz 27 -0.160683 2 C pz + + Vector 34 Occ=2.000000D+00 E=-2.718190D-01 Symmetry=au + MO Center= 3.1D-15, -3.1D-15, 3.1D-16, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.254658 3 C pz 96 -0.254658 6 C pz + 114 0.254658 7 C pz 168 -0.254658 10 C pz + 45 0.185870 3 C pz 99 -0.185870 6 C pz + 117 0.185870 7 C pz 171 -0.185870 10 C pz + 6 -0.168022 1 C pz 24 0.168022 2 C pz + + Vector 35 Occ=0.000000D+00 E=-2.024882D-02 Symmetry=b3g + MO Center= -1.0D-15, -5.4D-16, 2.0D-16, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.284256 3 C pz 99 0.284256 6 C pz + 117 -0.284256 7 C pz 171 -0.284256 10 C pz + 42 0.256955 3 C pz 96 0.256955 6 C pz + 114 -0.256955 7 C pz 168 -0.256955 10 C pz + 54 0.251847 3 C pz 108 0.251847 6 C pz + + Vector 36 Occ=0.000000D+00 E= 7.288374D-03 Symmetry=b2g + MO Center= 4.8D-16, 6.7D-15, 4.6D-16, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.399890 4 C pz 90 -0.399890 5 C pz + 18 0.372184 1 C pz 36 -0.372184 2 C pz + 144 0.372184 8 C pz 162 -0.372184 9 C pz + 63 0.340782 4 C pz 81 -0.340782 5 C pz + 9 0.281722 1 C pz 27 -0.281722 2 C pz + + Vector 37 Occ=0.000000D+00 E= 1.939740D-02 Symmetry=ag + MO Center= 4.2D-12, 6.9D-12, 2.9D-15, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.482460 4 C s 87 8.482460 5 C s + 51 -5.145517 3 C s 105 -5.145517 6 C s + 123 -5.145517 7 C s 177 -5.145517 10 C s + 70 -2.880332 4 C px 88 2.880332 5 C px + 53 -1.302401 3 C py 107 -1.302401 6 C py + + Vector 38 Occ=0.000000D+00 E= 2.527993D-02 Symmetry=b2u + MO Center= -4.1D-12, -3.3D-12, 2.1D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.187678 1 C s 33 6.187678 2 C s + 141 -6.187678 8 C s 159 -6.187678 9 C s + 51 -4.501611 3 C s 105 -4.501611 6 C s + 123 4.501611 7 C s 177 4.501611 10 C s + 53 2.930372 3 C py 107 2.930372 6 C py + + Vector 39 Occ=0.000000D+00 E= 2.622894D-02 Symmetry=b3u + MO Center= -2.5D-12, -2.3D-12, 1.5D-15, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 5.769283 4 C px 88 5.769283 5 C px + 51 3.785875 3 C s 105 -3.785875 6 C s + 123 -3.785875 7 C s 177 3.785875 10 C s + 15 -3.622368 1 C s 33 3.622368 2 C s + 141 -3.622368 8 C s 159 3.622368 9 C s + + Vector 40 Occ=0.000000D+00 E= 3.733737D-02 Symmetry=b1u + MO Center= -2.0D-14, -3.1D-15, 4.2D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.742162 3 C pz 108 0.742162 6 C pz + 126 0.742162 7 C pz 180 0.742162 10 C pz + 72 -0.658322 4 C pz 90 -0.658322 5 C pz + 63 -0.252708 4 C pz 81 -0.252708 5 C pz + 18 -0.245873 1 C pz 36 -0.245873 2 C pz + + Vector 41 Occ=0.000000D+00 E= 4.674592D-02 Symmetry=b1g + MO Center= 3.5D-12, 2.3D-12, -1.7D-16, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 9.819507 4 C py 89 -9.819507 5 C py + 15 -6.224587 1 C s 33 6.224587 2 C s + 141 6.224587 8 C s 159 -6.224587 9 C s + 53 4.884727 3 C py 107 -4.884727 6 C py + 125 -4.884727 7 C py 179 4.884727 10 C py + + Vector 42 Occ=0.000000D+00 E= 4.728838D-02 Symmetry=ag + MO Center= -7.9D-13, -3.7D-13, 1.8D-14, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.579444 3 C s 105 11.579444 6 C s + 123 11.579444 7 C s 177 11.579444 10 C s + 69 -9.671368 4 C s 87 -9.671368 5 C s + 15 -6.770477 1 C s 33 -6.770477 2 C s + 141 -6.770477 8 C s 159 -6.770477 9 C s + + Vector 43 Occ=0.000000D+00 E= 6.677712D-02 Symmetry=ag + MO Center= 5.3D-13, -1.5D-12, -5.7D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.417781 4 C s 87 14.417781 5 C s + 51 -7.619557 3 C s 105 -7.619557 6 C s + 123 -7.619557 7 C s 177 -7.619557 10 C s + 70 -3.050808 4 C px 88 3.050808 5 C px + 53 -1.918471 3 C py 107 -1.918471 6 C py + + Vector 44 Occ=0.000000D+00 E= 7.808087D-02 Symmetry=b3u + MO Center= -1.1D-12, -1.6D-13, -1.4D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 15.140960 1 C s 33 -15.140960 2 C s + 141 15.140960 8 C s 159 -15.140960 9 C s + 69 11.567437 4 C s 87 -11.567437 5 C s + 70 10.285423 4 C px 88 10.285423 5 C px + 51 5.286628 3 C s 105 -5.286628 6 C s + + Vector 45 Occ=0.000000D+00 E= 7.839224D-02 Symmetry=b2u + MO Center= -1.1D-11, 4.4D-13, -1.5D-14, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.349744 3 C s 105 17.349744 6 C s + 123 -17.349744 7 C s 177 -17.349744 10 C s + 15 -7.814680 1 C s 33 -7.814680 2 C s + 141 7.814680 8 C s 159 7.814680 9 C s + 71 6.463935 4 C py 89 6.463935 5 C py + + Vector 46 Occ=0.000000D+00 E= 8.242529D-02 Symmetry=b1u + MO Center= -8.4D-14, 8.9D-14, 2.9D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.305344 1 C pz 36 0.305344 2 C pz + 144 0.305344 8 C pz 162 0.305344 9 C pz + 54 0.296583 3 C pz 108 0.296583 6 C pz + 126 0.296583 7 C pz 180 0.296583 10 C pz + 45 -0.251063 3 C pz 99 -0.251063 6 C pz + + Vector 47 Occ=0.000000D+00 E= 9.121377D-02 Symmetry=b2g + MO Center= 7.1D-14, -7.1D-15, 3.6D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 4.143847 4 C pz 90 -4.143847 5 C pz + 54 -2.316923 3 C pz 108 2.316923 6 C pz + 126 2.316923 7 C pz 180 -2.316923 10 C pz + 18 -0.963945 1 C pz 36 0.963945 2 C pz + 144 -0.963945 8 C pz 162 0.963945 9 C pz + + Vector 48 Occ=0.000000D+00 E= 1.026083D-01 Symmetry=b2u + MO Center= -2.2D-12, 2.1D-12, 5.3D-14, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.128398 1 C s 33 7.128398 2 C s + 141 -7.128398 8 C s 159 -7.128398 9 C s + 71 4.363309 4 C py 89 4.363309 5 C py + 53 2.648783 3 C py 107 2.648783 6 C py + 125 2.648783 7 C py 179 2.648783 10 C py + + Vector 49 Occ=0.000000D+00 E= 1.061872D-01 Symmetry=b3g + MO Center= 1.5D-15, -9.1D-14, -4.4D-14, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.624001 1 C pz 36 0.624001 2 C pz + 144 -0.624001 8 C pz 162 -0.624001 9 C pz + 9 -0.242851 1 C pz 27 -0.242851 2 C pz + 135 0.242851 8 C pz 153 0.242851 9 C pz + 54 -0.161380 3 C pz 108 -0.161380 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.138701D-01 Symmetry=au + MO Center= -6.5D-15, -2.3D-14, 6.8D-16, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.717329 1 C pz 36 -1.717329 2 C pz + 144 -1.717329 8 C pz 162 1.717329 9 C pz + 54 0.702049 3 C pz 108 -0.702049 6 C pz + 126 0.702049 7 C pz 180 -0.702049 10 C pz + 45 0.257313 3 C pz 99 -0.257313 6 C pz + + Vector 51 Occ=0.000000D+00 E= 1.198138D-01 Symmetry=b1g + MO Center= 1.1D-11, 1.8D-12, 2.5D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -10.277366 3 C py 107 10.277366 6 C py + 125 10.277366 7 C py 179 -10.277366 10 C py + 16 9.424404 1 C px 34 9.424404 2 C px + 142 -9.424404 8 C px 160 -9.424404 9 C px + 51 5.659358 3 C s 105 -5.659358 6 C s + + Vector 52 Occ=0.000000D+00 E= 1.292186D-01 Symmetry=b3u + MO Center= 7.2D-13, -1.7D-13, -3.5D-15, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.098765 3 C s 105 -7.098765 6 C s + 123 -7.098765 7 C s 177 7.098765 10 C s + 15 -3.708687 1 C s 33 3.708687 2 C s + 141 -3.708687 8 C s 159 3.708687 9 C s + 69 3.685139 4 C s 87 -3.685139 5 C s + + Vector 53 Occ=0.000000D+00 E= 1.339388D-01 Symmetry=ag + MO Center= -3.9D-13, -7.5D-12, 3.7D-20, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.966781 4 C s 87 8.966781 5 C s + 51 -6.655092 3 C s 105 -6.655092 6 C s + 123 -6.655092 7 C s 177 -6.655092 10 C s + 52 -2.434540 3 C px 106 2.434540 6 C px + 124 2.434540 7 C px 178 -2.434540 10 C px + + Vector 54 Occ=0.000000D+00 E= 1.514810D-01 Symmetry=b1u + MO Center= 5.9D-15, 9.6D-16, 6.8D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.774675 1 C pz 36 0.774675 2 C pz + 144 0.774675 8 C pz 162 0.774675 9 C pz + 54 -0.597762 3 C pz 108 -0.597762 6 C pz + 126 -0.597762 7 C pz 180 -0.597762 10 C pz + 45 0.300765 3 C pz 99 0.300765 6 C pz + + Vector 55 Occ=0.000000D+00 E= 1.536835D-01 Symmetry=au + MO Center= 4.6D-15, 9.5D-15, -2.6D-15, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.761661 3 C pz 108 -0.761661 6 C pz + 126 0.761661 7 C pz 180 -0.761661 10 C pz + 18 -0.444440 1 C pz 36 0.444440 2 C pz + 144 0.444440 8 C pz 162 -0.444440 9 C pz + 9 0.438826 1 C pz 27 -0.438826 2 C pz + + Vector 56 Occ=0.000000D+00 E= 1.604049D-01 Symmetry=ag + MO Center= 2.9D-13, -2.9D-12, 1.8D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 21.648895 3 C s 105 21.648895 6 C s + 123 21.648895 7 C s 177 21.648895 10 C s + 15 -16.216953 1 C s 33 -16.216953 2 C s + 141 -16.216953 8 C s 159 -16.216953 9 C s + 69 -11.226416 4 C s 87 -11.226416 5 C s + + Vector 57 Occ=0.000000D+00 E= 1.608673D-01 Symmetry=b1g + MO Center= 2.4D-12, 1.1D-13, 1.7D-15, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 19.539944 4 C py 89 -19.539944 5 C py + 15 -15.284703 1 C s 33 15.284703 2 C s + 141 15.284703 8 C s 159 -15.284703 9 C s + 51 13.213415 3 C s 105 -13.213415 6 C s + 123 13.213415 7 C s 177 -13.213415 10 C s + + Vector 58 Occ=0.000000D+00 E= 1.687802D-01 Symmetry=b2g + MO Center= -1.8D-16, 9.8D-15, -3.2D-16, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.069679 1 C pz 36 -3.069679 2 C pz + 144 3.069679 8 C pz 162 -3.069679 9 C pz + 72 -2.567273 4 C pz 90 2.567273 5 C pz + 54 1.955996 3 C pz 108 -1.955996 6 C pz + 126 -1.955996 7 C pz 180 1.955996 10 C pz + + Vector 59 Occ=0.000000D+00 E= 1.734104D-01 Symmetry=b1u + MO Center= 1.7D-14, -5.6D-15, -2.1D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.513609 4 C pz 90 2.513609 5 C pz + 54 -1.720342 3 C pz 108 -1.720342 6 C pz + 126 -1.720342 7 C pz 180 -1.720342 10 C pz + 63 -0.475506 4 C pz 81 -0.475506 5 C pz + 18 0.434934 1 C pz 36 0.434934 2 C pz + + Vector 60 Occ=0.000000D+00 E= 1.746220D-01 Symmetry=b3u + MO Center= -5.0D-13, 3.2D-13, -4.6D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 8.576875 1 C s 33 -8.576875 2 C s + 141 8.576875 8 C s 159 -8.576875 9 C s + 70 -7.722420 4 C px 88 -7.722420 5 C px + 69 6.880715 4 C s 87 -6.880715 5 C s + 53 -6.676364 3 C py 107 6.676364 6 C py + + Vector 61 Occ=0.000000D+00 E= 1.801198D-01 Symmetry=ag + MO Center= -4.8D-13, 5.9D-12, 3.6D-15, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 36.714091 4 C s 87 36.714091 5 C s + 51 -28.816508 3 C s 105 -28.816508 6 C s + 123 -28.816508 7 C s 177 -28.816508 10 C s + 15 9.957279 1 C s 33 9.957279 2 C s + 141 9.957279 8 C s 159 9.957279 9 C s + + Vector 62 Occ=0.000000D+00 E= 1.809058D-01 Symmetry=b2u + MO Center= 1.4D-12, -1.9D-13, -6.9D-17, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.122141 1 C px 34 -3.122141 2 C px + 142 -3.122141 8 C px 160 3.122141 9 C px + 52 3.060891 3 C px 106 -3.060891 6 C px + 124 3.060891 7 C px 178 -3.060891 10 C px + 71 2.702684 4 C py 89 2.702684 5 C py + + Vector 63 Occ=0.000000D+00 E= 1.921075D-01 Symmetry=b3g + MO Center= -3.2D-15, 9.2D-15, 2.2D-15, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.119744 3 C pz 108 2.119744 6 C pz + 126 -2.119744 7 C pz 180 -2.119744 10 C pz + 18 -1.146696 1 C pz 36 -1.146696 2 C pz + 144 1.146696 8 C pz 162 1.146696 9 C pz + 45 -0.367025 3 C pz 99 -0.367025 6 C pz + + Vector 64 Occ=0.000000D+00 E= 1.960966D-01 Symmetry=b2u + MO Center= 8.3D-12, -5.5D-12, 8.9D-17, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 41.021960 3 C s 105 41.021960 6 C s + 123 -41.021960 7 C s 177 -41.021960 10 C s + 15 -26.917931 1 C s 33 -26.917931 2 C s + 141 26.917931 8 C s 159 26.917931 9 C s + 52 10.785766 3 C px 106 -10.785766 6 C px + + Vector 65 Occ=0.000000D+00 E= 1.962613D-01 Symmetry=b3u + MO Center= -1.8D-12, 7.6D-13, 2.2D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 45.578711 1 C s 33 -45.578711 2 C s + 141 45.578711 8 C s 159 -45.578711 9 C s + 69 35.345414 4 C s 87 -35.345414 5 C s + 17 10.044512 1 C py 35 -10.044512 2 C py + 143 -10.044512 8 C py 161 10.044512 9 C py + + Vector 66 Occ=0.000000D+00 E= 2.188905D-01 Symmetry=b2u + MO Center= 7.2D-13, 8.9D-14, -1.2D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.216001 3 C s 105 17.216001 6 C s + 123 -17.216001 7 C s 177 -17.216001 10 C s + 71 5.699551 4 C py 89 5.699551 5 C py + 53 4.394491 3 C py 107 4.394491 6 C py + 125 4.394491 7 C py 179 4.394491 10 C py + + Vector 67 Occ=0.000000D+00 E= 2.233260D-01 Symmetry=b3u + MO Center= -2.9D-12, -1.4D-12, -8.7D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 22.615440 1 C s 33 -22.615440 2 C s + 141 22.615440 8 C s 159 -22.615440 9 C s + 69 21.983202 4 C s 87 -21.983202 5 C s + 70 15.017658 4 C px 88 15.017658 5 C px + 51 12.290716 3 C s 105 -12.290716 6 C s + + Vector 68 Occ=0.000000D+00 E= 2.250122D-01 Symmetry=b1g + MO Center= -6.5D-12, -9.6D-13, 5.9D-17, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 29.678945 4 C py 89 -29.678945 5 C py + 16 -24.577758 1 C px 34 -24.577758 2 C px + 142 24.577758 8 C px 160 24.577758 9 C px + 53 22.283831 3 C py 107 -22.283831 6 C py + 125 -22.283831 7 C py 179 22.283831 10 C py + + Vector 69 Occ=0.000000D+00 E= 2.262408D-01 Symmetry=ag + MO Center= 7.3D-13, 1.2D-11, -1.2D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 19.886513 4 C s 87 19.886513 5 C s + 51 -6.995744 3 C s 105 -6.995744 6 C s + 123 -6.995744 7 C s 177 -6.995744 10 C s + 53 -4.405176 3 C py 107 -4.405176 6 C py + 125 4.405176 7 C py 179 4.405176 10 C py + + Vector 70 Occ=0.000000D+00 E= 2.327261D-01 Symmetry=ag + MO Center= -5.8D-13, 1.4D-12, -1.0D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 19.764534 4 C s 87 19.764534 5 C s + 51 -16.371069 3 C s 105 -16.371069 6 C s + 123 -16.371069 7 C s 177 -16.371069 10 C s + 15 6.528326 1 C s 33 6.528326 2 C s + 141 6.528326 8 C s 159 6.528326 9 C s + + Vector 71 Occ=0.000000D+00 E= 2.372455D-01 Symmetry=au + MO Center= -4.2D-15, -5.4D-14, 2.7D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 4.185969 1 C pz 36 -4.185969 2 C pz + 144 -4.185969 8 C pz 162 4.185969 9 C pz + 54 3.678019 3 C pz 108 -3.678019 6 C pz + 126 3.678019 7 C pz 180 -3.678019 10 C pz + 45 -0.399836 3 C pz 99 0.399836 6 C pz + + Vector 72 Occ=0.000000D+00 E= 2.503385D-01 Symmetry=b2g + MO Center= -3.9D-14, 3.6D-14, -8.8D-17, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 11.993431 4 C pz 90 -11.993431 5 C pz + 54 -4.167399 3 C pz 108 4.167399 6 C pz + 126 4.167399 7 C pz 180 -4.167399 10 C pz + 18 -1.818009 1 C pz 36 1.818009 2 C pz + 144 -1.818009 8 C pz 162 1.818009 9 C pz + + Vector 73 Occ=0.000000D+00 E= 2.591050D-01 Symmetry=b2u + MO Center= 2.2D-13, -1.0D-13, 7.5D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 13.891620 3 C s 105 13.891620 6 C s + 123 -13.891620 7 C s 177 -13.891620 10 C s + 71 10.804885 4 C py 89 10.804885 5 C py + 53 5.085227 3 C py 107 5.085227 6 C py + 125 5.085227 7 C py 179 5.085227 10 C py + + Vector 74 Occ=0.000000D+00 E= 2.614057D-01 Symmetry=b1g + MO Center= -2.8D-12, 2.4D-12, 2.8D-16, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 36.882551 4 C py 89 -36.882551 5 C py + 53 22.027318 3 C py 107 -22.027318 6 C py + 125 -22.027318 7 C py 179 22.027318 10 C py + 16 -17.306439 1 C px 34 -17.306439 2 C px + 142 17.306439 8 C px 160 17.306439 9 C px + + Vector 75 Occ=0.000000D+00 E= 2.619208D-01 Symmetry=b2g + MO Center= 7.8D-15, 3.4D-14, -2.1D-16, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.364958 4 C pz 90 -2.364958 5 C pz + 18 -1.503850 1 C pz 36 1.503850 2 C pz + 144 -1.503850 8 C pz 162 1.503850 9 C pz + 54 -1.493393 3 C pz 108 1.493393 6 C pz + 126 1.493393 7 C pz 180 -1.493393 10 C pz + + Vector 76 Occ=0.000000D+00 E= 2.748592D-01 Symmetry=b3u + MO Center= 2.5D-12, 2.5D-12, -3.4D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 34.993727 4 C px 88 34.993727 5 C px + 16 -23.577312 1 C px 34 -23.577312 2 C px + 142 -23.577312 8 C px 160 -23.577312 9 C px + 53 22.948975 3 C py 107 -22.948975 6 C py + 125 22.948975 7 C py 179 -22.948975 10 C py + + Vector 77 Occ=0.000000D+00 E= 2.776758D-01 Symmetry=ag + MO Center= 3.5D-13, -8.0D-12, 4.5D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 36.995523 4 C s 87 36.995523 5 C s + 51 -16.863288 3 C s 105 -16.863288 6 C s + 123 -16.863288 7 C s 177 -16.863288 10 C s + 70 -8.449162 4 C px 88 8.449162 5 C px + 53 -5.803653 3 C py 107 -5.803653 6 C py + + Vector 78 Occ=0.000000D+00 E= 2.904286D-01 Symmetry=b2u + MO Center= -2.2D-11, 4.8D-13, 1.0D-15, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.940651 4 C py 89 5.940651 5 C py + 53 -4.556899 3 C py 107 -4.556899 6 C py + 125 -4.556899 7 C py 179 -4.556899 10 C py + 16 -2.572383 1 C px 34 2.572383 2 C px + 142 2.572383 8 C px 160 -2.572383 9 C px + + Vector 79 Occ=0.000000D+00 E= 3.019452D-01 Symmetry=b3u + MO Center= 3.2D-12, 4.2D-12, 1.5D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 86.666766 4 C px 88 86.666766 5 C px + 53 47.677990 3 C py 107 -47.677990 6 C py + 125 47.677990 7 C py 179 -47.677990 10 C py + 16 -39.494814 1 C px 34 -39.494814 2 C px + 142 -39.494814 8 C px 160 -39.494814 9 C px + + Vector 80 Occ=0.000000D+00 E= 3.086592D-01 Symmetry=b1g + MO Center= 3.1D-11, -8.1D-12, -2.8D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 33.660183 3 C py 107 -33.660183 6 C py + 125 -33.660183 7 C py 179 33.660183 10 C py + 71 33.215687 4 C py 89 -33.215687 5 C py + 16 -28.436745 1 C px 34 -28.436745 2 C px + 142 28.436745 8 C px 160 28.436745 9 C px + + Vector 81 Occ=0.000000D+00 E= 3.239796D-01 Symmetry=b2u + MO Center= -1.5D-12, 7.3D-13, 2.5D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 29.023086 3 C s 105 29.023086 6 C s + 123 -29.023086 7 C s 177 -29.023086 10 C s + 15 -17.366701 1 C s 33 -17.366701 2 C s + 141 17.366701 8 C s 159 17.366701 9 C s + 52 9.010638 3 C px 106 -9.010638 6 C px + + Vector 82 Occ=0.000000D+00 E= 3.330159D-01 Symmetry=b1g + MO Center= -1.4D-12, 1.8D-12, -8.5D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 18.348062 4 C py 89 -18.348062 5 C py + 51 13.782581 3 C s 105 -13.782581 6 C s + 123 13.782581 7 C s 177 -13.782581 10 C s + 15 -13.193633 1 C s 33 13.193633 2 C s + 141 13.193633 8 C s 159 -13.193633 9 C s + + Vector 83 Occ=0.000000D+00 E= 3.371399D-01 Symmetry=b3u + MO Center= -1.6D-11, -1.4D-11, -1.8D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.347123 4 C s 87 -6.347123 5 C s + 15 4.537998 1 C s 33 -4.537998 2 C s + 141 4.537998 8 C s 159 -4.537998 9 C s + 17 3.736717 1 C py 35 -3.736717 2 C py + 143 -3.736717 8 C py 161 3.736717 9 C py + + Vector 84 Occ=0.000000D+00 E= 3.436186D-01 Symmetry=ag + MO Center= 9.3D-13, 3.2D-13, -6.9D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.999854 4 C s 87 2.999854 5 C s + 15 -2.352170 1 C s 33 -2.352170 2 C s + 141 -2.352170 8 C s 159 -2.352170 9 C s + 39 -1.794314 3 C s 93 -1.794314 6 C s + 111 -1.794314 7 C s 165 -1.794314 10 C s + + Vector 85 Occ=0.000000D+00 E= 3.538873D-01 Symmetry=b1g + MO Center= -6.0D-13, 4.0D-11, -4.1D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 53.427028 3 C py 107 -53.427028 6 C py + 125 -53.427028 7 C py 179 53.427028 10 C py + 16 -42.027357 1 C px 34 -42.027357 2 C px + 71 41.985152 4 C py 89 -41.985152 5 C py + 142 42.027357 8 C px 160 42.027357 9 C px + + Vector 86 Occ=0.000000D+00 E= 3.607398D-01 Symmetry=b3u + MO Center= -2.6D-10, -1.1D-11, -1.4D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 26.240096 4 C s 87 -26.240096 5 C s + 15 25.358561 1 C s 33 -25.358561 2 C s + 141 25.358561 8 C s 159 -25.358561 9 C s + 51 11.288047 3 C s 105 -11.288047 6 C s + 123 -11.288047 7 C s 177 11.288047 10 C s + + Vector 87 Occ=0.000000D+00 E= 3.666101D-01 Symmetry=ag + MO Center= 2.7D-10, 1.9D-12, 1.2D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 34.402705 3 C s 105 34.402705 6 C s + 123 34.402705 7 C s 177 34.402705 10 C s + 69 -33.831711 4 C s 87 -33.831711 5 C s + 15 -17.559776 1 C s 33 -17.559776 2 C s + 141 -17.559776 8 C s 159 -17.559776 9 C s + + Vector 88 Occ=0.000000D+00 E= 3.894600D-01 Symmetry=b1g + MO Center= 2.6D-12, -6.0D-13, -5.1D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 17.233542 3 C py 107 -17.233542 6 C py + 125 -17.233542 7 C py 179 17.233542 10 C py + 16 -9.872921 1 C px 34 -9.872921 2 C px + 142 9.872921 8 C px 160 9.872921 9 C px + 71 6.155532 4 C py 89 -6.155532 5 C py + + Vector 89 Occ=0.000000D+00 E= 3.896367D-01 Symmetry=b3u + MO Center= -1.5D-12, -1.6D-11, 1.6D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 39.817908 1 C s 33 -39.817908 2 C s + 141 39.817908 8 C s 159 -39.817908 9 C s + 69 27.783134 4 C s 87 -27.783134 5 C s + 70 18.920815 4 C px 88 18.920815 5 C px + 16 -15.303328 1 C px 34 -15.303328 2 C px + + Vector 90 Occ=0.000000D+00 E= 4.033894D-01 Symmetry=ag + MO Center= 1.0D-12, 1.5D-11, 2.3D-17, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.963368 4 C s 87 14.963368 5 C s + 51 -5.827174 3 C s 105 -5.827174 6 C s + 123 -5.827174 7 C s 177 -5.827174 10 C s + 57 -5.231313 4 C s 75 -5.231313 5 C s + 44 2.415036 3 C py 98 2.415036 6 C py + + Vector 91 Occ=0.000000D+00 E= 4.145291D-01 Symmetry=b2u + MO Center= -3.8D-12, -1.5D-11, -2.6D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 27.883500 3 C s 105 27.883500 6 C s + 123 -27.883500 7 C s 177 -27.883500 10 C s + 15 -17.951224 1 C s 33 -17.951224 2 C s + 141 17.951224 8 C s 159 17.951224 9 C s + 52 8.002111 3 C px 106 -8.002111 6 C px + + Vector 92 Occ=0.000000D+00 E= 4.419479D-01 Symmetry=b2u + MO Center= -1.6D-12, 1.1D-13, 3.6D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.020156 3 C s 105 6.020156 6 C s + 123 -6.020156 7 C s 177 -6.020156 10 C s + 52 4.199405 3 C px 106 -4.199405 6 C px + 124 4.199405 7 C px 178 -4.199405 10 C px + 71 3.669362 4 C py 89 3.669362 5 C py + + Vector 93 Occ=0.000000D+00 E= 5.456792D-01 Symmetry=b3u + MO Center= -2.1D-13, 4.1D-12, 2.2D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 9.985595 1 C s 33 -9.985595 2 C s + 141 9.985595 8 C s 159 -9.985595 9 C s + 69 9.448689 4 C s 87 -9.448689 5 C s + 57 -7.050826 4 C s 75 7.050826 5 C s + 3 4.454570 1 C s 21 -4.454570 2 C s + + Vector 94 Occ=0.000000D+00 E= 5.639267D-01 Symmetry=b1g + MO Center= -3.2D-13, -3.7D-12, 1.9D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.663470 3 C s 93 -5.663470 6 C s + 111 5.663470 7 C s 165 -5.663470 10 C s + 3 3.793868 1 C s 21 -3.793868 2 C s + 129 -3.793868 8 C s 147 3.793868 9 C s + 71 3.032071 4 C py 89 -3.032071 5 C py + + Vector 95 Occ=0.000000D+00 E= 5.694919D-01 Symmetry=ag + MO Center= -3.1D-14, -2.0D-13, 5.3D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.043757 4 C px 88 -2.043757 5 C px + 57 -1.547722 4 C s 75 -1.547722 5 C s + 44 0.803721 3 C py 98 0.803721 6 C py + 116 -0.803721 7 C py 170 -0.803721 10 C py + 39 0.758867 3 C s 93 0.758867 6 C s + + Vector 96 Occ=0.000000D+00 E= 5.953613D-01 Symmetry=b2u + MO Center= 3.6D-13, -1.9D-12, 4.7D-16, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.917316 3 C s 105 6.917316 6 C s + 123 -6.917316 7 C s 177 -6.917316 10 C s + 15 -3.068482 1 C s 33 -3.068482 2 C s + 141 3.068482 8 C s 159 3.068482 9 C s + 52 2.124088 3 C px 106 -2.124088 6 C px + + Vector 97 Occ=0.000000D+00 E= 6.047440D-01 Symmetry=b3u + MO Center= 4.5D-13, 1.9D-12, -1.6D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 17.606341 4 C px 88 17.606341 5 C px + 53 12.089563 3 C py 107 -12.089563 6 C py + 125 12.089563 7 C py 179 -12.089563 10 C py + 69 -9.059248 4 C s 87 9.059248 5 C s + 16 -8.674578 1 C px 34 -8.674578 2 C px + + Vector 98 Occ=0.000000D+00 E= 6.190191D-01 Symmetry=b1g + MO Center= -2.8D-12, -3.2D-12, 1.9D-16, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 18.202599 3 C py 107 -18.202599 6 C py + 125 -18.202599 7 C py 179 18.202599 10 C py + 16 -13.897593 1 C px 34 -13.897593 2 C px + 142 13.897593 8 C px 160 13.897593 9 C px + 39 -8.360546 3 C s 93 8.360546 6 C s + + Vector 99 Occ=0.000000D+00 E= 6.327999D-01 Symmetry=ag + MO Center= -1.9D-13, 3.6D-15, -5.2D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.637115 4 C s 87 9.637115 5 C s + 51 -5.626517 3 C s 105 -5.626517 6 C s + 123 -5.626517 7 C s 177 -5.626517 10 C s + 52 -1.909342 3 C px 106 1.909342 6 C px + 124 1.909342 7 C px 178 -1.909342 10 C px + + Vector 100 Occ=0.000000D+00 E= 6.813407D-01 Symmetry=b1u + MO Center= -2.0D-14, -8.4D-14, -1.3D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414305 3 C pz 99 0.414305 6 C pz + 117 0.414305 7 C pz 171 0.414305 10 C pz + 42 -0.357897 3 C pz 96 -0.357897 6 C pz + 114 -0.357897 7 C pz 168 -0.357897 10 C pz + 60 -0.332421 4 C pz 78 -0.332421 5 C pz + + Vector 101 Occ=0.000000D+00 E= 6.990290D-01 Symmetry=b3u + MO Center= -1.2D-13, 3.6D-12, -4.7D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 19.376238 4 C px 88 19.376238 5 C px + 16 -12.020284 1 C px 34 -12.020284 2 C px + 142 -12.020284 8 C px 160 -12.020284 9 C px + 15 11.112577 1 C s 33 -11.112577 2 C s + 141 11.112577 8 C s 159 -11.112577 9 C s + + Vector 102 Occ=0.000000D+00 E= 6.997955D-01 Symmetry=b3g + MO Center= 1.3D-16, 8.3D-14, -4.0D-16, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502953 1 C pz 27 0.502953 2 C pz + 135 -0.502953 8 C pz 153 -0.502953 9 C pz + 6 -0.443264 1 C pz 24 -0.443264 2 C pz + 132 0.443264 8 C pz 150 0.443264 9 C pz + 45 0.351844 3 C pz 99 0.351844 6 C pz + + Vector 103 Occ=0.000000D+00 E= 7.306834D-01 Symmetry=ag + MO Center= -1.1D-12, 1.3D-13, -3.2D-16, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 16.823614 4 C s 87 16.823614 5 C s + 51 -7.041985 3 C s 105 -7.041985 6 C s + 123 -7.041985 7 C s 177 -7.041985 10 C s + 53 -3.636861 3 C py 107 -3.636861 6 C py + 125 3.636861 7 C py 179 3.636861 10 C py + + Vector 104 Occ=0.000000D+00 E= 7.321016D-01 Symmetry=b2g + MO Center= 1.9D-14, -6.8D-16, 1.5D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.581077 4 C pz 90 -1.581077 5 C pz + 45 -0.967416 3 C pz 99 0.967416 6 C pz + 117 0.967416 7 C pz 171 -0.967416 10 C pz + 42 0.504375 3 C pz 63 0.502080 4 C pz + 81 -0.502080 5 C pz 96 -0.504375 6 C pz + + Vector 105 Occ=0.000000D+00 E= 7.343585D-01 Symmetry=b1u + MO Center= -1.2D-14, -2.5D-14, 3.3D-16, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.810252 3 C pz 99 0.810252 6 C pz + 117 0.810252 7 C pz 171 0.810252 10 C pz + 9 -0.689466 1 C pz 27 -0.689466 2 C pz + 135 -0.689466 8 C pz 153 -0.689466 9 C pz + 54 -0.665205 3 C pz 108 -0.665205 6 C pz + + Vector 106 Occ=0.000000D+00 E= 7.551743D-01 Symmetry=au + MO Center= 5.9D-15, 9.2D-14, -1.1D-15, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.902509 1 C pz 27 -0.902509 2 C pz + 135 -0.902509 8 C pz 153 0.902509 9 C pz + 18 -0.658186 1 C pz 36 0.658186 2 C pz + 144 0.658186 8 C pz 162 -0.658186 9 C pz + 6 -0.454359 1 C pz 24 0.454359 2 C pz + + Vector 107 Occ=0.000000D+00 E= 7.607949D-01 Symmetry=b2u + MO Center= -2.1D-13, -9.8D-11, 2.8D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 22.625066 3 C s 105 22.625066 6 C s + 123 -22.625066 7 C s 177 -22.625066 10 C s + 15 -12.522876 1 C s 33 -12.522876 2 C s + 141 12.522876 8 C s 159 12.522876 9 C s + 71 7.790315 4 C py 89 7.790315 5 C py + + Vector 108 Occ=0.000000D+00 E= 7.711205D-01 Symmetry=ag + MO Center= -1.8D-11, 8.0D-11, -8.1D-18, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 24.801251 4 C s 87 24.801251 5 C s + 51 -20.944084 3 C s 105 -20.944084 6 C s + 123 -20.944084 7 C s 177 -20.944084 10 C s + 15 8.432169 1 C s 33 8.432169 2 C s + 141 8.432169 8 C s 159 8.432169 9 C s + + Vector 109 Occ=0.000000D+00 E= 7.749149D-01 Symmetry=b2g + MO Center= 1.4D-14, -9.0D-14, -1.1D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.268294 1 C pz 27 -1.268294 2 C pz + 135 1.268294 8 C pz 153 -1.268294 9 C pz + 18 -1.215445 1 C pz 36 1.215445 2 C pz + 144 -1.215445 8 C pz 162 1.215445 9 C pz + 72 -0.837082 4 C pz 90 0.837082 5 C pz + + Vector 110 Occ=0.000000D+00 E= 7.919926D-01 Symmetry=b3g + MO Center= -7.1D-15, -7.0D-14, 4.2D-15, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -1.011240 3 C pz 108 -1.011240 6 C pz + 126 1.011240 7 C pz 180 1.011240 10 C pz + 45 0.931008 3 C pz 99 0.931008 6 C pz + 117 -0.931008 7 C pz 171 -0.931008 10 C pz + 18 0.615626 1 C pz 36 0.615626 2 C pz + + Vector 111 Occ=0.000000D+00 E= 7.931071D-01 Symmetry=b1u + MO Center= -2.7D-15, 9.7D-14, -8.5D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.222571 4 C pz 81 1.222571 5 C pz + 72 -1.208362 4 C pz 90 -1.208362 5 C pz + 60 -0.693655 4 C pz 78 -0.693655 5 C pz + 54 0.655218 3 C pz 108 0.655218 6 C pz + 126 0.655218 7 C pz 180 0.655218 10 C pz + + Vector 112 Occ=0.000000D+00 E= 7.977053D-01 Symmetry=b3u + MO Center= -2.7D-13, -5.6D-13, 1.4D-16, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 15.004647 4 C px 88 15.004647 5 C px + 51 8.032179 3 C s 105 -8.032179 6 C s + 123 -8.032179 7 C s 177 8.032179 10 C s + 57 5.739731 4 C s 75 -5.739731 5 C s + 69 5.136302 4 C s 87 -5.136302 5 C s + + Vector 113 Occ=0.000000D+00 E= 8.116410D-01 Symmetry=b2u + MO Center= -3.3D-11, 5.1D-12, 2.3D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.684038 1 C s 33 6.684038 2 C s + 141 -6.684038 8 C s 159 -6.684038 9 C s + 53 5.524201 3 C py 107 5.524201 6 C py + 125 5.524201 7 C py 179 5.524201 10 C py + 71 4.286759 4 C py 89 4.286759 5 C py + + Vector 114 Occ=0.000000D+00 E= 8.142472D-01 Symmetry=b3u + MO Center= 1.7D-11, 3.7D-13, 1.5D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 19.757493 1 C s 33 -19.757493 2 C s + 141 19.757493 8 C s 159 -19.757493 9 C s + 69 17.978834 4 C s 87 -17.978834 5 C s + 70 12.857230 4 C px 88 12.857230 5 C px + 51 9.306561 3 C s 105 -9.306561 6 C s + + Vector 115 Occ=0.000000D+00 E= 8.223878D-01 Symmetry=b1g + MO Center= 2.7D-11, -1.4D-12, -6.5D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 14.393286 4 C py 89 -14.393286 5 C py + 15 -9.756107 1 C s 33 9.756107 2 C s + 141 9.756107 8 C s 159 -9.756107 9 C s + 53 8.550635 3 C py 107 -8.550635 6 C py + 125 -8.550635 7 C py 179 8.550635 10 C py + + Vector 116 Occ=0.000000D+00 E= 8.388525D-01 Symmetry=b1g + MO Center= 5.4D-12, 1.4D-10, -6.3D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 19.339112 4 C py 89 -19.339112 5 C py + 53 10.871070 3 C py 107 -10.871070 6 C py + 125 -10.871070 7 C py 179 10.871070 10 C py + 16 -7.569750 1 C px 34 -7.569750 2 C px + 142 7.569750 8 C px 160 7.569750 9 C px + + Vector 117 Occ=0.000000D+00 E= 8.395987D-01 Symmetry=b3u + MO Center= -5.1D-11, -1.4D-10, 2.8D-15, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.882485 1 C s 33 -6.882485 2 C s + 141 6.882485 8 C s 159 -6.882485 9 C s + 61 2.882131 4 C px 79 2.882131 5 C px + 3 -2.795217 1 C s 21 2.795217 2 C s + 129 -2.795217 8 C s 147 2.795217 9 C s + + Vector 118 Occ=0.000000D+00 E= 8.414254D-01 Symmetry=au + MO Center= -1.1D-15, -1.0D-14, 5.6D-15, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.815658 1 C pz 36 -1.815658 2 C pz + 144 -1.815658 8 C pz 162 1.815658 9 C pz + 54 1.712977 3 C pz 108 -1.712977 6 C pz + 126 1.712977 7 C pz 180 -1.712977 10 C pz + 45 -1.100015 3 C pz 99 1.100015 6 C pz + + Vector 119 Occ=0.000000D+00 E= 8.433198D-01 Symmetry=ag + MO Center= 5.1D-11, 6.4D-12, -2.1D-16, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.679318 4 C s 75 6.679318 5 C s + 70 -5.092712 4 C px 88 5.092712 5 C px + 69 4.847791 4 C s 87 4.847791 5 C s + 39 -3.442254 3 C s 93 -3.442254 6 C s + 111 -3.442254 7 C s 165 -3.442254 10 C s + + Vector 120 Occ=0.000000D+00 E= 8.448544D-01 Symmetry=b2u + MO Center= -6.9D-12, -1.6D-12, -4.5D-15, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.780759 3 C s 93 5.780759 6 C s + 111 -5.780759 7 C s 165 -5.780759 10 C s + 71 4.196736 4 C py 89 4.196736 5 C py + 3 -4.055533 1 C s 21 -4.055533 2 C s + 129 4.055533 8 C s 147 4.055533 9 C s + + Vector 121 Occ=0.000000D+00 E= 8.587252D-01 Symmetry=ag + MO Center= -1.3D-12, 8.6D-12, -8.6D-19, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 12.065740 4 C s 87 12.065740 5 C s + 15 -3.907068 1 C s 33 -3.907068 2 C s + 141 -3.907068 8 C s 159 -3.907068 9 C s + 3 2.965652 1 C s 21 2.965652 2 C s + 129 2.965652 8 C s 147 2.965652 9 C s + + Vector 122 Occ=0.000000D+00 E= 8.617709D-01 Symmetry=b1g + MO Center= 4.8D-11, 8.4D-13, 7.7D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 16.214054 4 C py 89 -16.214054 5 C py + 53 13.770763 3 C py 107 -13.770763 6 C py + 125 -13.770763 7 C py 179 13.770763 10 C py + 16 -11.348643 1 C px 34 -11.348643 2 C px + 142 11.348643 8 C px 160 11.348643 9 C px + + Vector 123 Occ=0.000000D+00 E= 8.774143D-01 Symmetry=b3u + MO Center= -2.3D-12, -7.6D-12, 8.6D-18, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 5.374592 4 C s 75 -5.374592 5 C s + 15 5.046869 1 C s 33 -5.046869 2 C s + 141 5.046869 8 C s 159 -5.046869 9 C s + 70 4.800730 4 C px 88 4.800730 5 C px + 16 -4.730391 1 C px 34 -4.730391 2 C px + + Vector 124 Occ=0.000000D+00 E= 8.797067D-01 Symmetry=ag + MO Center= 2.8D-12, 8.9D-13, -3.7D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -21.521008 4 C s 87 -21.521008 5 C s + 51 20.636562 3 C s 105 20.636562 6 C s + 123 20.636562 7 C s 177 20.636562 10 C s + 15 -9.818262 1 C s 33 -9.818262 2 C s + 141 -9.818262 8 C s 159 -9.818262 9 C s + + Vector 125 Occ=0.000000D+00 E= 8.804579D-01 Symmetry=b2g + MO Center= -1.9D-15, 7.5D-15, -3.1D-15, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 5.015753 4 C pz 90 -5.015753 5 C pz + 63 -2.434040 4 C pz 81 2.434040 5 C pz + 54 -1.885330 3 C pz 108 1.885330 6 C pz + 126 1.885330 7 C pz 180 -1.885330 10 C pz + 18 -1.079054 1 C pz 36 1.079054 2 C pz + + Vector 126 Occ=0.000000D+00 E= 8.889118D-01 Symmetry=b1g + MO Center= 9.4D-13, -6.2D-13, -5.0D-16, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.934679 4 C py 89 -17.934679 5 C py + 15 -8.874002 1 C s 33 8.874002 2 C s + 141 8.874002 8 C s 159 -8.874002 9 C s + 51 7.534183 3 C s 105 -7.534183 6 C s + 123 7.534183 7 C s 177 -7.534183 10 C s + + Vector 127 Occ=0.000000D+00 E= 8.946149D-01 Symmetry=b2u + MO Center= -6.5D-13, -4.1D-13, 5.1D-17, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.716134 1 C s 33 5.716134 2 C s + 141 -5.716134 8 C s 159 -5.716134 9 C s + 71 3.638615 4 C py 89 3.638615 5 C py + 51 -3.053988 3 C s 105 -3.053988 6 C s + 123 3.053988 7 C s 177 3.053988 10 C s + + Vector 128 Occ=0.000000D+00 E= 8.963070D-01 Symmetry=b3u + MO Center= 7.0D-12, -6.5D-12, -3.9D-19, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 23.252606 1 C s 33 -23.252606 2 C s + 141 23.252606 8 C s 159 -23.252606 9 C s + 69 20.412241 4 C s 87 -20.412241 5 C s + 17 9.128845 1 C py 35 -9.128845 2 C py + 143 -9.128845 8 C py 161 9.128845 9 C py + + Vector 129 Occ=0.000000D+00 E= 9.042449D-01 Symmetry=b2u + MO Center= -3.8D-11, 2.1D-13, -3.4D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 25.246952 3 C s 105 25.246952 6 C s + 123 -25.246952 7 C s 177 -25.246952 10 C s + 15 -12.588859 1 C s 33 -12.588859 2 C s + 141 12.588859 8 C s 159 12.588859 9 C s + 71 9.254851 4 C py 89 9.254851 5 C py + + Vector 130 Occ=0.000000D+00 E= 9.085874D-01 Symmetry=ag + MO Center= -7.8D-12, -3.5D-12, 1.5D-16, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -7.022889 4 C s 87 -7.022889 5 C s + 51 6.924747 3 C s 105 6.924747 6 C s + 123 6.924747 7 C s 177 6.924747 10 C s + 15 -3.544211 1 C s 33 -3.544211 2 C s + 141 -3.544211 8 C s 159 -3.544211 9 C s + + Vector 131 Occ=0.000000D+00 E= 9.133736D-01 Symmetry=b1g + MO Center= 4.5D-12, 1.2D-11, 1.5D-15, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 14.175730 3 C py 107 -14.175730 6 C py + 125 -14.175730 7 C py 179 14.175730 10 C py + 16 -11.195833 1 C px 34 -11.195833 2 C px + 142 11.195833 8 C px 160 11.195833 9 C px + 39 -9.859461 3 C s 93 9.859461 6 C s + + Vector 132 Occ=0.000000D+00 E= 9.384172D-01 Symmetry=b2u + MO Center= -3.1D-12, 3.2D-13, 1.0D-16, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.774055 3 C s 105 11.774055 6 C s + 123 -11.774055 7 C s 177 -11.774055 10 C s + 15 -6.421632 1 C s 33 -6.421632 2 C s + 141 6.421632 8 C s 159 6.421632 9 C s + 71 4.100204 4 C py 89 4.100204 5 C py + + Vector 133 Occ=0.000000D+00 E= 9.825290D-01 Symmetry=b3u + MO Center= 1.5D-12, 8.4D-13, 4.4D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 26.308977 4 C px 88 26.308977 5 C px + 16 -12.728890 1 C px 34 -12.728890 2 C px + 142 -12.728890 8 C px 160 -12.728890 9 C px + 53 12.620420 3 C py 107 -12.620420 6 C py + 125 12.620420 7 C py 179 -12.620420 10 C py + + Vector 134 Occ=0.000000D+00 E= 9.888030D-01 Symmetry=b1g + MO Center= -2.5D-12, -1.4D-12, -6.2D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.268397 4 C py 89 -15.268397 5 C py + 53 13.253220 3 C py 107 -13.253220 6 C py + 125 -13.253220 7 C py 179 13.253220 10 C py + 16 -11.007407 1 C px 34 -11.007407 2 C px + 142 11.007407 8 C px 160 11.007407 9 C px + + Vector 135 Occ=0.000000D+00 E= 1.091472D+00 Symmetry=b3u + MO Center= -4.1D-13, -2.5D-12, -3.8D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 10.108251 4 C px 88 10.108251 5 C px + 53 7.274462 3 C py 107 -7.274462 6 C py + 125 7.274462 7 C py 179 -7.274462 10 C py + 69 -6.551173 4 C s 87 6.551173 5 C s + 57 5.826684 4 C s 75 -5.826684 5 C s + + Vector 136 Occ=0.000000D+00 E= 1.149273D+00 Symmetry=b2u + MO Center= -9.8D-14, 9.6D-14, 1.5D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.845048 3 C s 93 2.845048 6 C s + 111 -2.845048 7 C s 165 -2.845048 10 C s + 71 2.403386 4 C py 89 2.403386 5 C py + 62 2.379726 4 C py 80 2.379726 5 C py + 3 -1.681511 1 C s 21 -1.681511 2 C s + + Vector 137 Occ=0.000000D+00 E= 1.159209D+00 Symmetry=b1g + MO Center= -1.5D-12, 9.5D-13, -1.7D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.953996 3 C py 107 -6.953996 6 C py + 125 -6.953996 7 C py 179 6.953996 10 C py + 71 6.430008 4 C py 89 -6.430008 5 C py + 16 -5.792819 1 C px 34 -5.792819 2 C px + 142 5.792819 8 C px 160 5.792819 9 C px + + Vector 138 Occ=0.000000D+00 E= 1.192762D+00 Symmetry=ag + MO Center= 5.8D-13, 1.2D-14, 2.4D-18, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 9.294841 4 C s 75 9.294841 5 C s + 39 -5.199464 3 C s 93 -5.199464 6 C s + 111 -5.199464 7 C s 165 -5.199464 10 C s + 69 4.763832 4 C s 87 4.763832 5 C s + 51 -3.854582 3 C s 105 -3.854582 6 C s + + Vector 139 Occ=0.000000D+00 E= 1.215593D+00 Symmetry=b3g + MO Center= -2.5D-13, 4.3D-13, 7.5D-17, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.218530 13 H pz 200 0.218530 14 H pz + 205 -0.218530 15 H pz 220 -0.218530 18 H pz + 65 0.195488 4 C d -1 83 0.195488 5 C d -1 + 49 0.193229 3 C d 1 103 -0.193229 6 C d 1 + 121 0.193229 7 C d 1 175 -0.193229 10 C d 1 + + Vector 140 Occ=0.000000D+00 E= 1.260542D+00 Symmetry=b1u + MO Center= -2.4D-13, -2.3D-14, -1.7D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.254296 11 H pz 190 0.254296 12 H pz + 210 0.254296 16 H pz 215 0.254296 17 H pz + 11 -0.229142 1 C d -1 29 -0.229142 2 C d -1 + 137 0.229142 8 C d -1 155 0.229142 9 C d -1 + 67 0.177745 4 C d 1 85 -0.177745 5 C d 1 + + Vector 141 Occ=0.000000D+00 E= 1.292823D+00 Symmetry=b1u + MO Center= -1.6D-14, 5.0D-13, -3.7D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.308761 4 C d 1 85 -0.308761 5 C d 1 + 13 0.260886 1 C d 1 31 -0.260886 2 C d 1 + 139 0.260886 8 C d 1 157 -0.260886 9 C d 1 + 47 0.184736 3 C d -1 101 0.184736 6 C d -1 + 119 -0.184736 7 C d -1 173 -0.184736 10 C d -1 + + Vector 142 Occ=0.000000D+00 E= 1.292907D+00 Symmetry=au + MO Center= 1.7D-13, 6.0D-13, 2.1D-16, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.289744 13 H pz 200 -0.289744 14 H pz + 205 0.289744 15 H pz 220 -0.289744 18 H pz + 49 0.232862 3 C d 1 103 0.232862 6 C d 1 + 121 -0.232862 7 C d 1 175 -0.232862 10 C d 1 + 65 0.159824 4 C d -1 83 -0.159824 5 C d -1 + + Vector 143 Occ=0.000000D+00 E= 1.318876D+00 Symmetry=b3g + MO Center= -2.8D-13, -4.4D-13, -2.8D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.279683 4 C d -1 83 0.279683 5 C d -1 + 47 -0.244200 3 C d -1 101 -0.244200 6 C d -1 + 119 -0.244200 7 C d -1 173 -0.244200 10 C d -1 + 11 0.202785 1 C d -1 29 0.202785 2 C d -1 + 137 0.202785 8 C d -1 155 0.202785 9 C d -1 + + Vector 144 Occ=0.000000D+00 E= 1.323568D+00 Symmetry=b2g + MO Center= 1.6D-13, -3.9D-13, -2.8D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.617083 4 C pz 90 -0.617083 5 C pz + 185 -0.241431 11 H pz 190 0.241431 12 H pz + 210 -0.241431 16 H pz 215 0.241431 17 H pz + 54 -0.220177 3 C pz 108 0.220177 6 C pz + 126 0.220177 7 C pz 180 -0.220177 10 C pz + + Vector 145 Occ=0.000000D+00 E= 1.323762D+00 Symmetry=ag + MO Center= -2.3D-14, 5.6D-14, 1.7D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.952806 3 C px 97 -2.952806 6 C px + 115 -2.952806 7 C px 169 2.952806 10 C px + 61 -2.504574 4 C px 79 2.504574 5 C px + 51 2.076488 3 C s 105 2.076488 6 C s + 123 2.076488 7 C s 177 2.076488 10 C s + + Vector 146 Occ=0.000000D+00 E= 1.333199D+00 Symmetry=b3g + MO Center= 8.1D-14, -9.0D-14, -4.2D-18, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.271295 1 C d 1 31 -0.271295 2 C d 1 + 139 -0.271295 8 C d 1 157 0.271295 9 C d 1 + 185 -0.217796 11 H pz 190 -0.217796 12 H pz + 210 0.217796 16 H pz 215 0.217796 17 H pz + 195 0.207823 13 H pz 200 0.207823 14 H pz + + Vector 147 Occ=0.000000D+00 E= 1.345301D+00 Symmetry=b2u + MO Center= 1.2D-12, -1.2D-14, 3.7D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.855271 3 C s 93 5.855271 6 C s + 111 -5.855271 7 C s 165 -5.855271 10 C s + 62 4.949441 4 C py 80 4.949441 5 C py + 43 4.784961 3 C px 97 -4.784961 6 C px + 115 4.784961 7 C px 169 -4.784961 10 C px + + Vector 148 Occ=0.000000D+00 E= 1.379631D+00 Symmetry=b1u + MO Center= 6.1D-14, -3.6D-13, 3.8D-18, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 -0.298212 13 H pz 200 -0.298212 14 H pz + 205 -0.298212 15 H pz 220 -0.298212 18 H pz + 67 0.277146 4 C d 1 85 -0.277146 5 C d 1 + 45 0.169528 3 C pz 99 0.169528 6 C pz + 117 0.169528 7 C pz 171 0.169528 10 C pz + + Vector 149 Occ=0.000000D+00 E= 1.384228D+00 Symmetry=au + MO Center= 2.7D-13, -1.7D-13, -4.0D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.257282 3 C d -1 65 -0.258308 4 C d -1 + 83 0.258308 5 C d -1 101 -0.257282 6 C d -1 + 119 -0.257282 7 C d -1 173 0.257282 10 C d -1 + 185 -0.232483 11 H pz 190 0.232483 12 H pz + 210 0.232483 16 H pz 215 -0.232483 17 H pz + + Vector 150 Occ=0.000000D+00 E= 1.407504D+00 Symmetry=b1g + MO Center= -5.9D-14, 2.2D-11, 3.5D-16, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.702612 3 C py 107 -5.702612 6 C py + 125 -5.702612 7 C py 179 5.702612 10 C py + 62 -5.626181 4 C py 80 5.626181 5 C py + 16 -4.540713 1 C px 34 -4.540713 2 C px + 142 4.540713 8 C px 160 4.540713 9 C px + + Vector 151 Occ=0.000000D+00 E= 1.420374D+00 Symmetry=b3u + MO Center= 6.4D-13, -2.0D-11, 7.7D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 13.025615 4 C px 79 13.025615 5 C px + 15 10.555961 1 C s 33 -10.555961 2 C s + 69 10.557153 4 C s 87 -10.557153 5 C s + 141 10.555961 8 C s 159 -10.555961 9 C s + 39 6.788310 3 C s 93 -6.788310 6 C s + + Vector 152 Occ=0.000000D+00 E= 1.601378D+00 Symmetry=b3u + MO Center= 7.7D-13, -1.4D-12, -3.5D-18, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 23.259170 4 C s 75 -23.259170 5 C s + 3 -12.858112 1 C s 21 12.858112 2 C s + 129 -12.858112 8 C s 147 12.858112 9 C s + 39 -10.129316 3 C s 93 10.129316 6 C s + 111 10.129316 7 C s 165 -10.129316 10 C s + + Vector 153 Occ=0.000000D+00 E= 1.658711D+00 Symmetry=b1g + MO Center= -1.8D-12, 1.0D-12, -1.3D-16, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 18.564108 3 C s 93 -18.564108 6 C s + 111 18.564108 7 C s 165 -18.564108 10 C s + 62 18.108383 4 C py 80 -18.108383 5 C py + 3 14.394037 1 C s 21 -14.394037 2 C s + 129 -14.394037 8 C s 147 14.394037 9 C s + + Vector 154 Occ=0.000000D+00 E= 1.709944D+00 Symmetry=ag + MO Center= 1.8D-14, -3.4D-14, 6.0D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.719452 4 C s 87 4.719452 5 C s + 51 -2.476490 3 C s 105 -2.476490 6 C s + 123 -2.476490 7 C s 177 -2.476490 10 C s + 70 -0.664290 4 C px 88 0.664290 5 C px + 52 -0.598809 3 C px 106 0.598809 6 C px + + Vector 155 Occ=0.000000D+00 E= 1.711184D+00 Symmetry=b2g + MO Center= -3.0D-15, -6.0D-14, 3.7D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.277229 4 C pz 81 -1.277229 5 C pz + 45 -0.857737 3 C pz 99 0.857737 6 C pz + 117 0.857737 7 C pz 171 -0.857737 10 C pz + 9 -0.711214 1 C pz 27 0.711214 2 C pz + 135 -0.711214 8 C pz 153 0.711214 9 C pz + + Vector 156 Occ=0.000000D+00 E= 1.720525D+00 Symmetry=b2u + MO Center= -6.2D-13, 5.3D-13, 2.1D-17, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.212800 3 C s 105 1.212800 6 C s + 123 -1.212800 7 C s 177 -1.212800 10 C s + 44 -0.836578 3 C py 98 -0.836578 6 C py + 116 -0.836578 7 C py 170 -0.836578 10 C py + 15 -0.726332 1 C s 33 -0.726332 2 C s + + Vector 157 Occ=0.000000D+00 E= 1.751764D+00 Symmetry=ag + MO Center= -1.3D-14, -2.5D-13, 2.1D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.931785 4 C s 87 1.931785 5 C s + 51 -0.879093 3 C s 105 -0.879093 6 C s + 123 -0.879093 7 C s 177 -0.879093 10 C s + 3 -0.685401 1 C s 21 -0.685401 2 C s + 39 0.686993 3 C s 93 0.686993 6 C s + + Vector 158 Occ=0.000000D+00 E= 1.756331D+00 Symmetry=au + MO Center= 3.9D-14, 3.3D-13, 8.7D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.688392 1 C pz 27 -0.688392 2 C pz + 135 -0.688392 8 C pz 153 0.688392 9 C pz + 18 -0.463949 1 C pz 36 0.463949 2 C pz + 144 0.463949 8 C pz 162 -0.463949 9 C pz + 45 0.447159 3 C pz 99 -0.447159 6 C pz + + Vector 159 Occ=0.000000D+00 E= 1.779985D+00 Symmetry=b1u + MO Center= 1.8D-14, 9.7D-14, 1.4D-18, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.471716 3 C pz 99 0.471716 6 C pz + 117 0.471716 7 C pz 171 0.471716 10 C pz + 63 -0.416064 4 C pz 81 -0.416064 5 C pz + 67 -0.388617 4 C d 1 85 0.388617 5 C d 1 + 195 -0.285595 13 H pz 200 -0.285595 14 H pz + + Vector 160 Occ=0.000000D+00 E= 1.818706D+00 Symmetry=b2g + MO Center= 1.8D-14, -2.5D-13, 7.2D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.674154 4 C pz 90 -0.674154 5 C pz + 63 -0.527369 4 C pz 81 0.527369 5 C pz + 9 -0.360266 1 C pz 27 0.360266 2 C pz + 135 -0.360266 8 C pz 153 0.360266 9 C pz + 47 0.353704 3 C d -1 101 -0.353704 6 C d -1 + + Vector 161 Occ=0.000000D+00 E= 1.819231D+00 Symmetry=b2u + MO Center= -2.6D-12, -7.0D-12, 3.6D-17, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.391776 3 C s 105 3.391776 6 C s + 123 -3.391776 7 C s 177 -3.391776 10 C s + 15 -1.959358 1 C s 33 -1.959358 2 C s + 141 1.959358 8 C s 159 1.959358 9 C s + 71 1.537631 4 C py 89 1.537631 5 C py + + Vector 162 Occ=0.000000D+00 E= 1.821479D+00 Symmetry=b1g + MO Center= 1.3D-12, 4.9D-13, 5.1D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.614421 4 C py 89 -5.614421 5 C py + 39 4.364281 3 C s 93 -4.364281 6 C s + 111 4.364281 7 C s 165 -4.364281 10 C s + 3 4.335666 1 C s 21 -4.335666 2 C s + 129 -4.335666 8 C s 147 4.335666 9 C s + + Vector 163 Occ=0.000000D+00 E= 1.829378D+00 Symmetry=ag + MO Center= -3.2D-14, 6.7D-12, 1.6D-17, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.505272 4 C s 87 9.505272 5 C s + 51 -5.476691 3 C s 105 -5.476691 6 C s + 123 -5.476691 7 C s 177 -5.476691 10 C s + 70 -2.192785 4 C px 88 2.192785 5 C px + 57 1.555790 4 C s 75 1.555790 5 C s + + Vector 164 Occ=0.000000D+00 E= 1.835516D+00 Symmetry=b2u + MO Center= 2.6D-12, 1.1D-12, 3.8D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.682412 1 C s 33 2.682412 2 C s + 141 -2.682412 8 C s 159 -2.682412 9 C s + 51 -2.498418 3 C s 105 -2.498418 6 C s + 123 2.498418 7 C s 177 2.498418 10 C s + 39 2.136729 3 C s 93 2.136729 6 C s + + Vector 165 Occ=0.000000D+00 E= 1.838128D+00 Symmetry=b3g + MO Center= -5.4D-14, -9.8D-14, -4.4D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.404242 4 C d -1 83 0.404242 5 C d -1 + 45 0.368201 3 C pz 99 0.368201 6 C pz + 117 -0.368201 7 C pz 171 -0.368201 10 C pz + 195 -0.356031 13 H pz 200 -0.356031 14 H pz + 205 0.356031 15 H pz 220 0.356031 18 H pz + + Vector 166 Occ=0.000000D+00 E= 1.860645D+00 Symmetry=ag + MO Center= 2.7D-14, -1.1D-12, -4.9D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.713738 3 C s 105 2.713738 6 C s + 123 2.713738 7 C s 177 2.713738 10 C s + 15 -2.365687 1 C s 33 -2.365687 2 C s + 141 -2.365687 8 C s 159 -2.365687 9 C s + 44 0.858748 3 C py 98 0.858748 6 C py + + Vector 167 Occ=0.000000D+00 E= 1.876819D+00 Symmetry=b1g + MO Center= -1.3D-12, -1.0D-10, -1.4D-16, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 6.093096 3 C s 93 -6.093096 6 C s + 111 6.093096 7 C s 165 -6.093096 10 C s + 62 5.687931 4 C py 80 -5.687931 5 C py + 71 4.545595 4 C py 89 -4.545595 5 C py + 15 -2.180764 1 C s 33 2.180764 2 C s + + Vector 168 Occ=0.000000D+00 E= 1.879847D+00 Symmetry=b3u + MO Center= -2.5D-12, 1.0D-10, 2.8D-17, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 8.906890 4 C px 88 8.906890 5 C px + 15 5.673043 1 C s 33 -5.673043 2 C s + 141 5.673043 8 C s 159 -5.673043 9 C s + 69 4.895743 4 C s 87 -4.895743 5 C s + 57 -4.230319 4 C s 75 4.230319 5 C s + + Vector 169 Occ=0.000000D+00 E= 1.883941D+00 Symmetry=b3u + MO Center= -6.6D-13, -1.4D-12, -1.4D-17, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.154088 1 C s 33 -2.154088 2 C s + 141 2.154088 8 C s 159 -2.154088 9 C s + 51 -1.655133 3 C s 105 1.655133 6 C s + 123 1.655133 7 C s 177 -1.655133 10 C s + 16 -1.278773 1 C px 34 -1.278773 2 C px + + Vector 170 Occ=0.000000D+00 E= 1.895549D+00 Symmetry=b2u + MO Center= 7.9D-13, -2.9D-15, 2.1D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.778753 1 C s 21 2.778753 2 C s + 129 -2.778753 8 C s 147 -2.778753 9 C s + 39 -2.164473 3 C s 93 -2.164473 6 C s + 111 2.164473 7 C s 165 2.164473 10 C s + 44 1.733147 3 C py 98 1.733147 6 C py + + Vector 171 Occ=0.000000D+00 E= 1.973543D+00 Symmetry=au + MO Center= -6.6D-13, 5.7D-14, -4.6D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.363355 13 H pz 200 -0.363355 14 H pz + 205 0.363355 15 H pz 220 -0.363355 18 H pz + 49 -0.265483 3 C d 1 103 -0.265483 6 C d 1 + 121 0.265483 7 C d 1 175 0.265483 10 C d 1 + 65 -0.257451 4 C d -1 83 0.257451 5 C d -1 + + Vector 172 Occ=0.000000D+00 E= 1.984464D+00 Symmetry=b3g + MO Center= 6.5D-13, 1.4D-11, 3.4D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.407685 11 H pz 190 0.407685 12 H pz + 210 -0.407685 16 H pz 215 -0.407685 17 H pz + 11 0.270323 1 C d -1 29 0.270323 2 C d -1 + 137 0.270323 8 C d -1 155 0.270323 9 C d -1 + 13 0.219843 1 C d 1 31 -0.219843 2 C d 1 + + Vector 173 Occ=0.000000D+00 E= 1.986887D+00 Symmetry=b1u + MO Center= -1.3D-13, -1.4D-11, -2.8D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.395645 11 H pz 190 0.395645 12 H pz + 210 0.395645 16 H pz 215 0.395645 17 H pz + 11 0.288873 1 C d -1 29 0.288873 2 C d -1 + 137 -0.288873 8 C d -1 155 -0.288873 9 C d -1 + 195 0.225907 13 H pz 200 0.225907 14 H pz + + Vector 174 Occ=0.000000D+00 E= 1.992148D+00 Symmetry=ag + MO Center= 1.3D-12, -1.2D-13, 3.2D-17, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.579885 4 C s 75 4.579885 5 C s + 69 -2.795843 4 C s 87 -2.795843 5 C s + 61 -2.587205 4 C px 79 2.587205 5 C px + 44 -2.186666 3 C py 98 -2.186666 6 C py + 116 2.186666 7 C py 170 2.186666 10 C py + + Vector 175 Occ=0.000000D+00 E= 1.998851D+00 Symmetry=b3u + MO Center= -7.2D-14, 1.3D-12, -7.4D-18, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.542110 4 C s 87 -7.542110 5 C s + 15 7.483955 1 C s 33 -7.483955 2 C s + 141 7.483955 8 C s 159 -7.483955 9 C s + 57 -3.214797 4 C s 75 3.214797 5 C s + 53 -2.867937 3 C py 107 2.867937 6 C py + + Vector 176 Occ=0.000000D+00 E= 2.058008D+00 Symmetry=ag + MO Center= 2.6D-12, 5.8D-12, 2.1D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.805513 4 C s 87 9.805513 5 C s + 51 -8.044012 3 C s 105 -8.044012 6 C s + 123 -8.044012 7 C s 177 -8.044012 10 C s + 15 3.136913 1 C s 33 3.136913 2 C s + 141 3.136913 8 C s 159 3.136913 9 C s + + Vector 177 Occ=0.000000D+00 E= 2.078769D+00 Symmetry=b2g + MO Center= -1.1D-14, -6.0D-14, 8.3D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.930569 4 C pz 90 -0.930569 5 C pz + 49 -0.387211 3 C d 1 103 -0.387211 6 C d 1 + 121 -0.387211 7 C d 1 175 -0.387211 10 C d 1 + 195 0.351772 13 H pz 200 -0.351772 14 H pz + 205 -0.351772 15 H pz 220 0.351772 18 H pz + + Vector 178 Occ=0.000000D+00 E= 2.113943D+00 Symmetry=b2u + MO Center= -5.4D-12, -6.1D-12, 1.8D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.834148 3 C s 105 10.834148 6 C s + 123 -10.834148 7 C s 177 -10.834148 10 C s + 15 -5.607066 1 C s 33 -5.607066 2 C s + 141 5.607066 8 C s 159 5.607066 9 C s + 71 4.394841 4 C py 89 4.394841 5 C py + + Vector 179 Occ=0.000000D+00 E= 2.149590D+00 Symmetry=b1g + MO Center= 4.5D-12, 3.8D-13, -1.1D-16, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 5.984007 4 C py 80 -5.984007 5 C py + 71 4.836199 4 C py 89 -4.836199 5 C py + 44 3.437057 3 C py 51 3.447585 3 C s + 98 -3.437057 6 C py 105 -3.447585 6 C s + 116 -3.437057 7 C py 123 3.447585 7 C s + + Vector 180 Occ=0.000000D+00 E= 2.177769D+00 Symmetry=b3u + MO Center= -1.1D-12, 3.6D-13, -6.4D-18, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 16.500197 4 C px 88 16.500197 5 C px + 53 9.036899 3 C py 107 -9.036899 6 C py + 125 9.036899 7 C py 179 -9.036899 10 C py + 16 -8.605319 1 C px 34 -8.605319 2 C px + 142 -8.605319 8 C px 160 -8.605319 9 C px + + Vector 181 Occ=0.000000D+00 E= 2.187199D+00 Symmetry=b1g + MO Center= 1.1D-12, -1.5D-13, 5.0D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.933714 3 C py 107 -5.933714 6 C py + 125 -5.933714 7 C py 179 5.933714 10 C py + 16 -4.358401 1 C px 34 -4.358401 2 C px + 142 4.358401 8 C px 160 4.358401 9 C px + 17 -2.256743 1 C py 35 2.256743 2 C py + + Vector 182 Occ=0.000000D+00 E= 2.188243D+00 Symmetry=b2u + MO Center= 1.7D-13, -3.6D-13, 9.6D-18, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.622421 3 C s 105 5.622421 6 C s + 123 -5.622421 7 C s 177 -5.622421 10 C s + 15 -3.578126 1 C s 33 -3.578126 2 C s + 141 3.578126 8 C s 159 3.578126 9 C s + 52 2.378819 3 C px 106 -2.378819 6 C px + + Vector 183 Occ=0.000000D+00 E= 2.203016D+00 Symmetry=b1u + MO Center= 9.1D-14, 7.3D-14, 5.4D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.351479 3 C d 1 103 0.351479 6 C d 1 + 121 0.351479 7 C d 1 175 -0.351479 10 C d 1 + 47 0.324468 3 C d -1 101 0.324468 6 C d -1 + 119 -0.324468 7 C d -1 173 -0.324468 10 C d -1 + 195 0.251671 13 H pz 200 0.251671 14 H pz + + Vector 184 Occ=0.000000D+00 E= 2.203163D+00 Symmetry=ag + MO Center= -1.0D-13, 3.0D-13, -5.4D-15, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.274350 4 C s 75 4.274350 5 C s + 3 -1.790419 1 C s 21 -1.790419 2 C s + 44 -1.795234 3 C py 98 -1.795234 6 C py + 116 1.795234 7 C py 129 -1.790419 8 C s + 147 -1.790419 9 C s 170 1.795234 10 C py + + Vector 185 Occ=0.000000D+00 E= 2.204827D+00 Symmetry=b3u + MO Center= -1.4D-13, -2.6D-13, 1.0D-16, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 2.838114 4 C s 75 -2.838114 5 C s + 61 2.493808 4 C px 79 2.493808 5 C px + 3 -2.193318 1 C s 21 2.193318 2 C s + 129 -2.193318 8 C s 147 2.193318 9 C s + 69 -2.137584 4 C s 87 2.137584 5 C s + + Vector 186 Occ=0.000000D+00 E= 2.262726D+00 Symmetry=b1g + MO Center= -4.7D-14, -8.5D-14, 2.0D-17, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 12.197731 4 C py 89 -12.197731 5 C py + 53 8.348824 3 C py 107 -8.348824 6 C py + 125 -8.348824 7 C py 179 8.348824 10 C py + 16 -7.307126 1 C px 34 -7.307126 2 C px + 142 7.307126 8 C px 160 7.307126 9 C px + + Vector 187 Occ=0.000000D+00 E= 2.269076D+00 Symmetry=b2u + MO Center= 9.1D-14, 4.8D-13, 1.7D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.718382 3 C s 105 2.718382 6 C s + 123 -2.718382 7 C s 177 -2.718382 10 C s + 62 2.209150 4 C py 80 2.209150 5 C py + 3 2.170384 1 C s 21 2.170384 2 C s + 129 -2.170384 8 C s 147 -2.170384 9 C s + + Vector 188 Occ=0.000000D+00 E= 2.277563D+00 Symmetry=b2g + MO Center= -1.6D-14, 1.6D-13, -1.1D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.647523 4 C d 1 85 0.647523 5 C d 1 + 72 0.549603 4 C pz 90 -0.549603 5 C pz + 13 0.288199 1 C d 1 31 0.288199 2 C d 1 + 139 0.288199 8 C d 1 157 0.288199 9 C d 1 + 11 -0.244948 1 C d -1 29 0.244948 2 C d -1 + + Vector 189 Occ=0.000000D+00 E= 2.319433D+00 Symmetry=b3g + MO Center= 6.1D-14, 4.7D-13, -6.5D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.442547 3 C d -1 101 0.442547 6 C d -1 + 119 0.442547 7 C d -1 173 0.442547 10 C d -1 + 11 0.334315 1 C d -1 29 0.334315 2 C d -1 + 137 0.334315 8 C d -1 155 0.334315 9 C d -1 + 65 0.265127 4 C d -1 83 0.265127 5 C d -1 + + Vector 190 Occ=0.000000D+00 E= 2.321077D+00 Symmetry=au + MO Center= -1.2D-13, -3.0D-14, 3.9D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.470230 1 C d 1 31 0.470230 2 C d 1 + 139 -0.470230 8 C d 1 157 -0.470230 9 C d 1 + 65 -0.394639 4 C d -1 83 0.394639 5 C d -1 + 185 0.194963 11 H pz 190 -0.194963 12 H pz + 210 -0.194963 16 H pz 215 0.194963 17 H pz + + Vector 191 Occ=0.000000D+00 E= 2.385063D+00 Symmetry=b3u + MO Center= 1.0D-12, 6.6D-12, 6.8D-18, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.640660 4 C s 87 -7.640660 5 C s + 15 7.345278 1 C s 33 -7.345278 2 C s + 141 7.345278 8 C s 159 -7.345278 9 C s + 61 6.909439 4 C px 79 6.909439 5 C px + 39 3.720568 3 C s 93 -3.720568 6 C s + + Vector 192 Occ=0.000000D+00 E= 2.392617D+00 Symmetry=b1u + MO Center= -5.5D-14, -3.2D-13, 5.1D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.375820 3 C d -1 101 0.375820 6 C d -1 + 119 -0.375820 7 C d -1 173 -0.375820 10 C d -1 + 11 0.348261 1 C d -1 29 0.348261 2 C d -1 + 137 -0.348261 8 C d -1 155 -0.348261 9 C d -1 + 49 0.297549 3 C d 1 103 -0.297549 6 C d 1 + + Vector 193 Occ=0.000000D+00 E= 2.412742D+00 Symmetry=b1g + MO Center= 1.5D-13, -6.1D-12, -2.2D-18, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.535024 3 C py 107 -2.535024 6 C py + 125 -2.535024 7 C py 179 2.535024 10 C py + 71 2.061392 4 C py 89 -2.061392 5 C py + 16 -1.394998 1 C px 34 -1.394998 2 C px + 142 1.394998 8 C px 160 1.394998 9 C px + + Vector 194 Occ=0.000000D+00 E= 2.424540D+00 Symmetry=ag + MO Center= -4.0D-13, -7.5D-14, -3.9D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -4.284101 4 C s 87 -4.284101 5 C s + 51 3.913382 3 C s 105 3.913382 6 C s + 123 3.913382 7 C s 177 3.913382 10 C s + 57 -2.560940 4 C s 75 -2.560940 5 C s + 15 -1.768728 1 C s 33 -1.768728 2 C s + + Vector 195 Occ=0.000000D+00 E= 2.426937D+00 Symmetry=b3g + MO Center= -5.9D-14, -2.5D-13, -1.9D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.454363 4 C d -1 83 -0.454363 5 C d -1 + 49 0.438022 3 C d 1 103 -0.438022 6 C d 1 + 121 0.438022 7 C d 1 175 -0.438022 10 C d 1 + 195 -0.231156 13 H pz 200 -0.231156 14 H pz + 205 0.231156 15 H pz 220 0.231156 18 H pz + + Vector 196 Occ=0.000000D+00 E= 2.478857D+00 Symmetry=b2g + MO Center= 6.7D-14, 1.8D-13, -1.1D-16, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.427609 1 C d 1 31 0.427609 2 C d 1 + 139 0.427609 8 C d 1 157 0.427609 9 C d 1 + 72 0.418274 4 C pz 90 -0.418274 5 C pz + 11 0.309317 1 C d -1 29 -0.309317 2 C d -1 + 137 -0.309317 8 C d -1 155 0.309317 9 C d -1 + + Vector 197 Occ=0.000000D+00 E= 2.531203D+00 Symmetry=au + MO Center= 1.2D-13, -5.2D-14, 1.2D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.468184 1 C d -1 29 -0.468184 2 C d -1 + 137 0.468184 8 C d -1 155 -0.468184 9 C d -1 + 49 -0.301129 3 C d 1 103 -0.301129 6 C d 1 + 121 0.301129 7 C d 1 175 0.301129 10 C d 1 + 47 -0.261163 3 C d -1 101 0.261163 6 C d -1 + + Vector 198 Occ=0.000000D+00 E= 2.573887D+00 Symmetry=b3u + MO Center= -7.3D-14, 6.0D-14, 8.1D-18, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 7.955404 4 C s 75 -7.955404 5 C s + 15 -5.672026 1 C s 33 5.672026 2 C s + 141 -5.672026 8 C s 159 5.672026 9 C s + 69 -4.602349 4 C s 87 4.602349 5 C s + 61 3.586321 4 C px 79 3.586321 5 C px + + Vector 199 Occ=0.000000D+00 E= 2.630900D+00 Symmetry=b2u + MO Center= -2.0D-15, 1.4D-15, 7.1D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 3.458674 3 C s 93 3.458674 6 C s + 111 -3.458674 7 C s 165 -3.458674 10 C s + 51 -2.189603 3 C s 105 -2.189603 6 C s + 123 2.189603 7 C s 177 2.189603 10 C s + 62 1.965550 4 C py 80 1.965550 5 C py + + Vector 200 Occ=0.000000D+00 E= 2.643146D+00 Symmetry=b1g + MO Center= 2.5D-14, 2.3D-13, 2.4D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.218398 1 C s 21 -3.218398 2 C s + 129 -3.218398 8 C s 147 3.218398 9 C s + 71 1.894149 4 C py 89 -1.894149 5 C py + 15 -1.882399 1 C s 33 1.882399 2 C s + 141 1.882399 8 C s 159 -1.882399 9 C s + + Vector 201 Occ=0.000000D+00 E= 2.654232D+00 Symmetry=au + MO Center= 4.5D-14, 1.9D-14, 2.9D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.521808 4 C d -1 83 -0.521808 5 C d -1 + 13 0.346140 1 C d 1 31 0.346140 2 C d 1 + 139 -0.346140 8 C d 1 157 -0.346140 9 C d 1 + 47 0.322261 3 C d -1 101 -0.322261 6 C d -1 + 119 -0.322261 7 C d -1 173 0.322261 10 C d -1 + + Vector 202 Occ=0.000000D+00 E= 2.677571D+00 Symmetry=ag + MO Center= -4.5D-14, -3.6D-14, 6.1D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 3.913200 4 C s 75 3.913200 5 C s + 39 -3.337395 3 C s 93 -3.337395 6 C s + 111 -3.337395 7 C s 165 -3.337395 10 C s + 51 1.633286 3 C s 105 1.633286 6 C s + 123 1.633286 7 C s 177 1.633286 10 C s + + Vector 203 Occ=0.000000D+00 E= 2.690355D+00 Symmetry=b2g + MO Center= 5.9D-14, -3.3D-13, -3.0D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.515560 4 C d 1 85 0.515560 5 C d 1 + 47 -0.381268 3 C d -1 101 0.381268 6 C d -1 + 119 -0.381268 7 C d -1 173 0.381268 10 C d -1 + 11 0.291870 1 C d -1 29 -0.291870 2 C d -1 + 137 -0.291870 8 C d -1 155 0.291870 9 C d -1 + + Vector 204 Occ=0.000000D+00 E= 2.758827D+00 Symmetry=b2u + MO Center= 2.5D-14, -2.9D-14, -1.9D-18, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.404419 3 C s 105 3.404419 6 C s + 123 -3.404419 7 C s 177 -3.404419 10 C s + 71 1.265150 4 C py 89 1.265150 5 C py + 52 1.185530 3 C px 106 -1.185530 6 C px + 124 1.185530 7 C px 178 -1.185530 10 C px + + Vector 205 Occ=0.000000D+00 E= 2.787362D+00 Symmetry=ag + MO Center= 5.7D-13, 1.8D-12, -5.5D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.665161 4 C s 87 1.665161 5 C s + 51 -1.294692 3 C s 105 -1.294692 6 C s + 123 -1.294692 7 C s 177 -1.294692 10 C s + 3 -0.800030 1 C s 21 -0.800030 2 C s + 129 -0.800030 8 C s 147 -0.800030 9 C s + + Vector 206 Occ=0.000000D+00 E= 2.803693D+00 Symmetry=b2u + MO Center= -8.1D-14, -1.8D-12, -8.6D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.540214 4 C py 89 1.540214 5 C py + 15 1.109447 1 C s 33 1.109447 2 C s + 141 -1.109447 8 C s 159 -1.109447 9 C s + 182 0.815446 11 H s 187 0.815446 12 H s + 207 -0.815446 16 H s 212 -0.815446 17 H s + + Vector 207 Occ=0.000000D+00 E= 2.814581D+00 Symmetry=b3u + MO Center= -6.5D-13, -2.7D-13, -1.4D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.833357 4 C px 79 2.833357 5 C px + 15 -1.592955 1 C s 33 1.592955 2 C s + 141 -1.592955 8 C s 159 1.592955 9 C s + 3 1.325232 1 C s 21 -1.325232 2 C s + 129 1.325232 8 C s 147 -1.325232 9 C s + + Vector 208 Occ=0.000000D+00 E= 2.829295D+00 Symmetry=b1g + MO Center= -6.4D-14, -1.1D-13, 1.1D-17, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.374314 3 C py 107 -4.374314 6 C py + 125 -4.374314 7 C py 179 4.374314 10 C py + 16 -3.510143 1 C px 34 -3.510143 2 C px + 142 3.510143 8 C px 160 3.510143 9 C px + 71 3.460700 4 C py 89 -3.460700 5 C py + + Vector 209 Occ=0.000000D+00 E= 2.912565D+00 Symmetry=b3u + MO Center= -1.8D-14, -1.4D-13, 3.0D-17, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.053113 4 C s 75 -6.053113 5 C s + 39 -4.577613 3 C s 93 4.577613 6 C s + 111 4.577613 7 C s 165 -4.577613 10 C s + 3 -4.041295 1 C s 21 4.041295 2 C s + 129 -4.041295 8 C s 147 4.041295 9 C s + + Vector 210 Occ=0.000000D+00 E= 2.923441D+00 Symmetry=ag + MO Center= 1.0D-13, -2.9D-13, -5.4D-19, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.766452 1 C s 33 1.766452 2 C s + 141 1.766452 8 C s 159 1.766452 9 C s + 51 -1.377422 3 C s 105 -1.377422 6 C s + 123 -1.377422 7 C s 177 -1.377422 10 C s + 70 0.773154 4 C px 88 -0.773154 5 C px + + Vector 211 Occ=0.000000D+00 E= 2.947099D+00 Symmetry=b3u + MO Center= -1.7D-16, -3.6D-14, 6.4D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.601482 1 C s 33 -4.601482 2 C s + 141 4.601482 8 C s 159 -4.601482 9 C s + 61 4.494894 4 C px 79 4.494894 5 C px + 69 3.568747 4 C s 87 -3.568747 5 C s + 57 3.334745 4 C s 75 -3.334745 5 C s + + Vector 212 Occ=0.000000D+00 E= 3.014534D+00 Symmetry=b1g + MO Center= -5.9D-15, 3.8D-14, 2.0D-19, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 2.293771 4 C py 80 -2.293771 5 C py + 53 -2.050308 3 C py 107 2.050308 6 C py + 125 2.050308 7 C py 179 -2.050308 10 C py + 39 1.728298 3 C s 93 -1.728298 6 C s + 111 1.728298 7 C s 165 -1.728298 10 C s + + Vector 213 Occ=0.000000D+00 E= 3.103317D+00 Symmetry=b1g + MO Center= -2.1D-13, 1.8D-13, 5.0D-18, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.218122 1 C px 34 1.218122 2 C px + 142 -1.218122 8 C px 160 -1.218122 9 C px + 53 -1.193159 3 C py 107 1.193159 6 C py + 125 1.193159 7 C py 179 -1.193159 10 C py + 62 -0.911426 4 C py 80 0.911426 5 C py + + Vector 214 Occ=0.000000D+00 E= 3.147482D+00 Symmetry=b2u + MO Center= 7.1D-14, 4.7D-12, -3.1D-19, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.007826 3 C s 105 4.007826 6 C s + 123 -4.007826 7 C s 177 -4.007826 10 C s + 15 -2.393681 1 C s 33 -2.393681 2 C s + 141 2.393681 8 C s 159 2.393681 9 C s + 52 1.535256 3 C px 106 -1.535256 6 C px + + Vector 215 Occ=0.000000D+00 E= 3.168959D+00 Symmetry=ag + MO Center= -3.8D-14, -4.4D-12, -8.4D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.551540 4 C s 87 -2.551540 5 C s + 51 2.480937 3 C s 105 2.480937 6 C s + 123 2.480937 7 C s 177 2.480937 10 C s + 15 -1.207990 1 C s 33 -1.207990 2 C s + 141 -1.207990 8 C s 159 -1.207990 9 C s + + Vector 216 Occ=0.000000D+00 E= 3.265098D+00 Symmetry=b3u + MO Center= 3.4D-14, -1.2D-13, -3.0D-18, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.590908 1 C s 33 -2.590908 2 C s + 141 2.590908 8 C s 159 -2.590908 9 C s + 69 2.358375 4 C s 87 -2.358375 5 C s + 61 -1.551963 4 C px 79 -1.551963 5 C px + 57 -1.156887 4 C s 75 1.156887 5 C s + + Vector 217 Occ=0.000000D+00 E= 3.550130D+00 Symmetry=b3u + MO Center= 2.6D-14, -1.3D-13, 1.5D-18, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -2.419162 4 C s 75 2.419162 5 C s + 15 2.392030 1 C s 33 -2.392030 2 C s + 141 2.392030 8 C s 159 -2.392030 9 C s + 69 2.360085 4 C s 87 -2.360085 5 C s + 3 1.359197 1 C s 21 -1.359197 2 C s + + Vector 218 Occ=0.000000D+00 E= 3.669036D+00 Symmetry=b1g + MO Center= 8.1D-14, -1.1D-15, 5.1D-19, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.150554 3 C s 93 -2.150554 6 C s + 111 2.150554 7 C s 165 -2.150554 10 C s + 3 1.961224 1 C s 21 -1.961224 2 C s + 129 -1.961224 8 C s 147 1.961224 9 C s + 62 1.861344 4 C py 80 -1.861344 5 C py + + + center of mass + -------------- + x = 0.00000000 y = -0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 1471.137639004268 0.000000000000 0.000000000000 + 0.000000000000 579.910694583715 0.000000000000 + 0.000000000000 0.000000000000 2051.048333587983 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -38.491559 -191.756866 -191.756866 345.022173 + 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -38.255730 -432.962018 -432.962018 827.668306 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -48.341100 -24.170550 -24.170550 0.000000 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + naphthalene in ma-SVP basis set + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.342922 -4.603455 0.000000 0.002080 -0.002869 0.000000 + 2 C -1.342922 -4.603455 0.000000 -0.002080 -0.002869 0.000000 + 3 C -2.652929 -2.357731 0.000000 -0.003209 -0.000623 0.000000 + 4 C -1.348598 0.000000 0.000000 -0.000038 0.000000 0.000000 + 5 C 1.348598 0.000000 0.000000 0.000038 0.000000 -0.000000 + 6 C 2.652929 -2.357731 0.000000 0.003209 -0.000623 0.000000 + 7 C 2.652929 2.357731 0.000000 0.003209 0.000623 0.000000 + 8 C 1.342922 4.603455 0.000000 0.002080 0.002869 0.000000 + 9 C -1.342922 4.603455 0.000000 -0.002080 0.002869 0.000000 + 10 C -2.652929 2.357731 0.000000 -0.003209 0.000623 0.000000 + 11 H 2.354457 -6.396010 0.000000 -0.000851 0.000700 0.000000 + 12 H -2.354457 -6.396010 0.000000 0.000851 0.000700 0.000000 + 13 H -4.712440 -2.346055 0.000000 0.001314 0.000165 0.000000 + 14 H 4.712440 -2.346055 0.000000 -0.001314 0.000165 0.000000 + 15 H 4.712440 2.346055 0.000000 -0.001314 -0.000165 0.000000 + 16 H 2.354457 6.396010 0.000000 -0.000851 -0.000700 0.000000 + 17 H -2.354457 6.396010 0.000000 0.000851 -0.000700 0.000000 + 18 H -4.712440 2.346055 0.000000 0.001314 -0.000165 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 1.73 | + ---------------------------------------- + | WALL | 0.00 | 1.73 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -385.44524119 -5.7D-04 0.00277 0.00091 0.01320 0.03208 20.8 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.42129 0.00216 + 2 Stretch 1 6 1.37580 0.00234 + 3 Stretch 1 11 1.08919 -0.00103 + 4 Stretch 2 3 1.37580 0.00234 + 5 Stretch 2 12 1.08919 -0.00103 + 6 Stretch 3 4 1.42585 0.00277 + 7 Stretch 3 13 1.08986 -0.00131 + 8 Stretch 4 5 1.42729 0.00198 + 9 Stretch 4 10 1.42585 0.00277 + 10 Stretch 5 6 1.42585 0.00277 + 11 Stretch 5 7 1.42585 0.00277 + 12 Stretch 6 14 1.08986 -0.00131 + 13 Stretch 7 8 1.37580 0.00234 + 14 Stretch 7 15 1.08986 -0.00131 + 15 Stretch 8 9 1.42129 0.00216 + 16 Stretch 8 16 1.08919 -0.00103 + 17 Stretch 9 10 1.37580 0.00234 + 18 Stretch 9 17 1.08919 -0.00103 + 19 Stretch 10 18 1.08986 -0.00131 + 20 Bend 1 2 3 120.25648 -0.00004 + 21 Bend 1 2 12 119.43595 -0.00019 + 22 Bend 1 6 5 120.79151 0.00014 + 23 Bend 1 6 14 120.58130 0.00002 + 24 Bend 2 1 6 120.25648 -0.00004 + 25 Bend 2 1 11 119.43595 -0.00019 + 26 Bend 2 3 4 120.79151 0.00014 + 27 Bend 2 3 13 120.58130 0.00002 + 28 Bend 3 2 12 120.30757 0.00024 + 29 Bend 3 4 5 118.95201 -0.00010 + 30 Bend 3 4 10 122.09599 0.00020 + 31 Bend 4 3 13 118.62719 -0.00017 + 32 Bend 4 5 6 118.95201 -0.00010 + 33 Bend 4 5 7 118.95201 -0.00010 + 34 Bend 4 10 9 120.79151 0.00014 + 35 Bend 4 10 18 118.62719 -0.00017 + 36 Bend 5 4 10 118.95201 -0.00010 + 37 Bend 5 6 14 118.62719 -0.00017 + 38 Bend 5 7 8 120.79151 0.00014 + 39 Bend 5 7 15 118.62719 -0.00017 + 40 Bend 6 1 11 120.30757 0.00024 + 41 Bend 6 5 7 122.09599 0.00020 + 42 Bend 7 8 9 120.25648 -0.00004 + 43 Bend 7 8 16 120.30757 0.00024 + 44 Bend 8 7 15 120.58130 0.00002 + 45 Bend 8 9 10 120.25648 -0.00004 + 46 Bend 8 9 17 119.43595 -0.00019 + 47 Bend 9 8 16 119.43595 -0.00019 + 48 Bend 9 10 18 120.58130 0.00002 + 49 Bend 10 9 17 120.30757 0.00024 + 50 Torsion 1 2 3 4 0.00000 0.00000 + 51 Torsion 1 2 3 13 180.00000 0.00000 + 52 Torsion 1 6 5 4 0.00000 0.00000 + 53 Torsion 1 6 5 7 180.00000 0.00000 + 54 Torsion 2 1 6 5 0.00000 0.00000 + 55 Torsion 2 1 6 14 180.00000 0.00000 + 56 Torsion 2 3 4 5 0.00000 0.00000 + 57 Torsion 2 3 4 10 180.00000 0.00000 + 58 Torsion 3 2 1 6 0.00000 -0.00000 + 59 Torsion 3 2 1 11 180.00000 -0.00000 + 60 Torsion 3 4 5 6 0.00000 -0.00000 + 61 Torsion 3 4 5 7 180.00000 -0.00000 + 62 Torsion 3 4 10 9 180.00000 0.00000 + 63 Torsion 3 4 10 18 0.00000 -0.00000 + 64 Torsion 4 3 2 12 180.00000 -0.00000 + 65 Torsion 4 5 6 14 180.00000 0.00000 + 66 Torsion 4 5 7 8 0.00000 -0.00000 + 67 Torsion 4 5 7 15 180.00000 -0.00000 + 68 Torsion 4 10 9 8 0.00000 -0.00000 + 69 Torsion 4 10 9 17 180.00000 -0.00000 + 70 Torsion 5 4 3 13 180.00000 0.00000 + 71 Torsion 5 4 10 9 0.00000 0.00000 + 72 Torsion 5 4 10 18 180.00000 -0.00000 + 73 Torsion 5 6 1 11 180.00000 0.00000 + 74 Torsion 5 7 8 9 0.00000 0.00000 + 75 Torsion 5 7 8 16 180.00000 0.00000 + 76 Torsion 6 1 2 12 180.00000 -0.00000 + 77 Torsion 6 5 4 10 180.00000 -0.00000 + 78 Torsion 6 5 7 8 180.00000 -0.00000 + 79 Torsion 6 5 7 15 0.00000 0.00000 + 80 Torsion 7 5 4 10 -0.00000 -0.00000 + 81 Torsion 7 5 6 14 0.00000 0.00000 + 82 Torsion 7 8 9 10 0.00000 0.00000 + 83 Torsion 7 8 9 17 180.00000 0.00000 + 84 Torsion 8 9 10 18 180.00000 0.00000 + 85 Torsion 9 8 7 15 180.00000 0.00000 + 86 Torsion 10 4 3 13 0.00000 0.00000 + 87 Torsion 10 9 8 16 180.00000 0.00000 + 88 Torsion 11 1 2 12 0.00000 -0.00000 + 89 Torsion 11 1 6 14 0.00000 -0.00000 + 90 Torsion 12 2 3 13 0.00000 -0.00000 + 91 Torsion 15 7 8 16 0.00000 0.00000 + 92 Torsion 16 8 9 17 -0.00000 0.00000 + 93 Torsion 17 9 10 18 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + WARNING : Found 2 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 2.40913E-06 + Largest S eigenvalue : 3.84584E-06 + + + !! The overlap matrix has 2 vectors deemed linearly dependent with + eigenvalues: + 2.41D-06 3.85D-06 + + + Loading old vectors from job with title : + +naphthalene in ma-SVP basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b3u 3 b2u 4 ag 5 b1g + 6 b3u 7 b2u 8 ag 9 b1g 10 b3u + 11 ag 12 b2u 13 b3u 14 ag 15 b1g + 16 b2u 17 b3u 18 ag 19 b2u 20 b1g + 21 ag 22 b3u 23 ag 24 b1g 25 b2u + 26 b3u 27 b1u 28 b2u 29 b1g 30 b3g + 31 ag 32 b2g 33 b1u 34 au 35 b3g + 36 b2g 37 ag 38 b2u 39 b3u 40 b1u + 41 b1g 42 ag 43 ag 44 b3u + + Time after variat. SCF: 21.1 + Time prior to 1st pass: 21.1 + + Grid_pts file = ./dft_napht_masvp.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 242 + Stack Space remaining (MW): 26.21 26212740 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -385.4453063818 -8.43D+02 3.25D-04 1.70D-04 22.0 + d= 0,ls=0.0,diis 2 -385.4453218081 -1.54D-05 4.38D-05 1.91D-05 22.9 + d= 0,ls=0.0,diis 3 -385.4453230606 -1.25D-06 2.83D-05 9.78D-06 23.8 + d= 0,ls=0.0,diis 4 -385.4453243453 -1.28D-06 5.70D-06 5.84D-07 24.7 + d= 0,ls=0.0,diis 5 -385.4453244203 -7.50D-08 1.50D-06 2.79D-08 25.5 + + + Total DFT energy = -385.445324420253 + One electron energy = -1424.218112731250 + Coulomb energy = 638.415877833043 + Exchange-Corr. energy = -56.941455837474 + Nuclear repulsion energy = 457.298366315428 + + Numeric. integr. density = 67.999983896221 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 1.0 1.0 + b1g 6.0 6.0 + b1u 2.0 2.0 + b2g 1.0 1.0 + b2u 7.0 7.0 + b3g 1.0 1.0 + b3u 7.0 7.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.056961D+01 Symmetry=ag + MO Center= 2.8D-12, 1.8D-15, 2.1D-21, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697887 4 C s 73 0.697887 5 C s + 69 -0.120634 4 C s 87 -0.120634 5 C s + 51 0.059295 3 C s 105 0.059295 6 C s + 123 0.059295 7 C s 177 0.059295 10 C s + 37 0.035173 3 C s 91 0.035173 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.056901D+01 Symmetry=b3u + MO Center= -2.8D-12, -1.1D-18, -3.0D-33, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697165 4 C s 73 -0.697165 5 C s + 70 -0.056705 4 C px 88 -0.056705 5 C px + 37 0.039280 3 C s 91 -0.039280 6 C s + 109 -0.039280 7 C s 163 0.039280 10 C s + 56 0.032402 4 C s 74 -0.032402 5 C s + + Vector 3 Occ=2.000000D+00 E=-1.056416D+01 Symmetry=b2u + MO Center= 2.2D-11, -1.2D-10, 1.7D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.401949 3 C s 91 0.401949 6 C s + 109 -0.401949 7 C s 163 -0.401949 10 C s + 1 0.288406 1 C s 19 0.288406 2 C s + 127 -0.288406 8 C s 145 -0.288406 9 C s + 51 -0.064359 3 C s 105 -0.064359 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.056411D+01 Symmetry=ag + MO Center= -1.2D-16, 1.2D-10, -2.6D-28, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.398317 3 C s 91 0.398317 6 C s + 109 0.398317 7 C s 163 0.398317 10 C s + 1 0.292036 1 C s 19 0.292036 2 C s + 127 0.292036 8 C s 145 0.292036 9 C s + 69 -0.085763 4 C s 87 -0.085763 5 C s + + Vector 5 Occ=2.000000D+00 E=-1.056406D+01 Symmetry=b1g + MO Center= -2.2D-11, 4.1D-16, 4.9D-29, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.463147 3 C s 91 -0.463147 6 C s + 109 0.463147 7 C s 163 -0.463147 10 C s + 1 -0.173521 1 C s 19 0.173521 2 C s + 127 0.173521 8 C s 145 -0.173521 9 C s + 71 -0.083170 4 C py 89 0.083170 5 C py + + Vector 6 Occ=2.000000D+00 E=-1.056402D+01 Symmetry=b3u + MO Center= 3.0D-12, -6.8D-13, 7.9D-19, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.461629 3 C s 91 -0.461629 6 C s + 109 -0.461629 7 C s 163 0.461629 10 C s + 1 -0.173332 1 C s 19 0.173332 2 C s + 127 -0.173332 8 C s 145 0.173332 9 C s + 55 -0.054226 4 C s 73 0.054226 5 C s + + Vector 7 Occ=2.000000D+00 E=-1.056327D+01 Symmetry=b2u + MO Center= -1.3D-16, 1.3D-15, 2.9D-30, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.401930 1 C s 19 0.401930 2 C s + 127 -0.401930 8 C s 145 -0.401930 9 C s + 37 -0.288222 3 C s 91 -0.288222 6 C s + 109 0.288222 7 C s 163 0.288222 10 C s + 15 -0.028034 1 C s 33 -0.028034 2 C s + + Vector 8 Occ=2.000000D+00 E=-1.056326D+01 Symmetry=ag + MO Center= -3.0D-12, -4.4D-12, -5.9D-29, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.399337 1 C s 19 0.399337 2 C s + 127 0.399337 8 C s 145 0.399337 9 C s + 37 -0.291175 3 C s 91 -0.291175 6 C s + 109 -0.291175 7 C s 163 -0.291175 10 C s + 51 0.034501 3 C s 105 0.034501 6 C s + + Vector 9 Occ=2.000000D+00 E=-1.056283D+01 Symmetry=b1g + MO Center= -6.6D-14, -9.9D-10, -6.3D-20, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.463042 1 C s 19 -0.463042 2 C s + 127 -0.463042 8 C s 145 0.463042 9 C s + 37 0.173338 3 C s 91 -0.173338 6 C s + 109 0.173338 7 C s 163 -0.173338 10 C s + 53 0.080560 3 C py 107 -0.080560 6 C py + + Vector 10 Occ=2.000000D+00 E=-1.056281D+01 Symmetry=b3u + MO Center= -8.8D-16, 9.9D-10, -3.6D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.463130 1 C s 19 -0.463130 2 C s + 127 0.463130 8 C s 145 -0.463130 9 C s + 37 0.172967 3 C s 91 -0.172967 6 C s + 109 -0.172967 7 C s 163 0.172967 10 C s + 70 -0.085606 4 C px 88 -0.085606 5 C px + + Vector 11 Occ=2.000000D+00 E=-9.760406D-01 Symmetry=ag + MO Center= -3.0D-15, -7.7D-15, -3.1D-18, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.255132 4 C s 74 0.255132 5 C s + 69 0.189170 4 C s 87 0.189170 5 C s + 38 0.162458 3 C s 92 0.162458 6 C s + 110 0.162458 7 C s 164 0.162458 10 C s + 2 0.134030 1 C s 20 0.134030 2 C s + + Vector 12 Occ=2.000000D+00 E=-9.188121D-01 Symmetry=b2u + MO Center= -4.8D-15, 1.9D-14, -6.5D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.225068 1 C s 20 0.225068 2 C s + 128 -0.225068 8 C s 146 -0.225068 9 C s + 38 0.158721 3 C s 92 0.158721 6 C s + 110 -0.158721 7 C s 164 -0.158721 10 C s + 1 -0.116631 1 C s 19 -0.116631 2 C s + + Vector 13 Occ=2.000000D+00 E=-8.664118D-01 Symmetry=b3u + MO Center= 6.0D-16, 2.1D-14, -7.0D-18, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.228786 3 C s 92 -0.228786 6 C s + 110 -0.228786 7 C s 164 0.228786 10 C s + 56 0.200903 4 C s 74 -0.200903 5 C s + 70 -0.156535 4 C px 88 -0.156535 5 C px + 37 -0.116442 3 C s 91 0.116442 6 C s + + Vector 14 Occ=2.000000D+00 E=-8.311151D-01 Symmetry=ag + MO Center= 2.1D-16, -1.2D-14, -6.2D-31, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.245216 4 C s 74 -0.245216 5 C s + 2 0.230239 1 C s 20 0.230239 2 C s + 128 0.230239 8 C s 146 0.230239 9 C s + 55 0.120120 4 C s 73 0.120120 5 C s + 1 -0.116129 1 C s 19 -0.116129 2 C s + + Vector 15 Occ=2.000000D+00 E=-8.079338D-01 Symmetry=b1g + MO Center= 1.1D-14, -2.8D-14, 1.3D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.278294 4 C py 89 -0.278294 5 C py + 38 -0.234156 3 C s 92 0.234156 6 C s + 110 -0.234156 7 C s 164 0.234156 10 C s + 2 0.160401 1 C s 20 -0.160401 2 C s + 128 -0.160401 8 C s 146 0.160401 9 C s + + Vector 16 Occ=2.000000D+00 E=-7.069386D-01 Symmetry=b2u + MO Center= -3.4D-15, 4.9D-17, -9.8D-32, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.187553 3 C s 105 -0.187553 6 C s + 123 0.187553 7 C s 177 0.187553 10 C s + 38 0.186007 3 C s 92 0.186007 6 C s + 110 -0.186007 7 C s 164 -0.186007 10 C s + 59 -0.159216 4 C py 77 -0.159216 5 C py + + Vector 17 Occ=2.000000D+00 E=-6.922595D-01 Symmetry=b3u + MO Center= -8.3D-17, 7.6D-15, 8.6D-31, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.200087 4 C s 74 -0.200087 5 C s + 2 0.187968 1 C s 20 -0.187968 2 C s + 128 0.187968 8 C s 146 -0.187968 9 C s + 41 0.167643 3 C py 95 -0.167643 6 C py + 113 0.167643 7 C py 167 -0.167643 10 C py + + Vector 18 Occ=2.000000D+00 E=-6.776450D-01 Symmetry=ag + MO Center= 2.1D-15, -8.9D-15, 9.4D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.198951 4 C px 76 -0.198951 5 C px + 38 -0.169188 3 C s 92 -0.169188 6 C s + 110 -0.169188 7 C s 164 -0.169188 10 C s + 69 -0.149017 4 C s 87 -0.149017 5 C s + 56 0.142388 4 C s 74 0.142388 5 C s + + Vector 19 Occ=2.000000D+00 E=-5.925878D-01 Symmetry=b2u + MO Center= -1.8D-15, -1.5D-14, -7.5D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.184156 3 C s 105 0.184156 6 C s + 123 -0.184156 7 C s 177 -0.184156 10 C s + 40 0.154199 3 C px 94 -0.154199 6 C px + 112 0.154199 7 C px 166 -0.154199 10 C px + 4 -0.146139 1 C px 22 0.146139 2 C px + + Vector 20 Occ=2.000000D+00 E=-5.826321D-01 Symmetry=b1g + MO Center= -1.1D-14, 1.8D-16, 1.1D-29, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.341113 3 C s 93 -0.341113 6 C s + 111 0.341113 7 C s 165 -0.341113 10 C s + 3 0.282181 1 C s 21 -0.282181 2 C s + 129 -0.282181 8 C s 147 0.282181 9 C s + 62 0.179657 4 C py 80 -0.179657 5 C py + + Vector 21 Occ=2.000000D+00 E=-5.696387D-01 Symmetry=ag + MO Center= -1.7D-16, 2.4D-15, 1.1D-33, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.214335 1 C py 23 0.214335 2 C py + 131 -0.214335 8 C py 149 -0.214335 9 C py + 41 -0.143046 3 C py 95 -0.143046 6 C py + 113 0.143046 7 C py 167 0.143046 10 C py + 57 -0.141980 4 C s 75 -0.141980 5 C s + + Vector 22 Occ=2.000000D+00 E=-5.178305D-01 Symmetry=b3u + MO Center= -6.8D-15, -5.4D-15, -8.2D-17, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.391810 4 C s 75 -0.391810 5 C s + 70 0.227352 4 C px 88 0.227352 5 C px + 40 0.212459 3 C px 94 0.212459 6 C px + 112 0.212459 7 C px 166 0.212459 10 C px + 191 -0.205632 13 H s 196 0.205632 14 H s + + Vector 23 Occ=2.000000D+00 E=-5.138925D-01 Symmetry=ag + MO Center= -2.6D-15, 2.6D-14, -3.2D-16, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.248549 4 C px 76 -0.248549 5 C px + 4 0.224525 1 C px 22 -0.224525 2 C px + 130 0.224525 8 C px 148 -0.224525 9 C px + 57 0.150866 4 C s 75 0.150866 5 C s + 181 0.117039 11 H s 186 0.117039 12 H s + + Vector 24 Occ=2.000000D+00 E=-4.874791D-01 Symmetry=b1g + MO Center= -1.9D-13, 1.8D-14, -1.2D-17, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.238252 3 C px 94 0.238252 6 C px + 112 -0.238252 7 C px 166 -0.238252 10 C px + 71 0.225314 4 C py 89 -0.225314 5 C py + 191 -0.193556 13 H s 196 0.193556 14 H s + 201 -0.193556 15 H s 216 0.193556 18 H s + + Vector 25 Occ=2.000000D+00 E=-4.866735D-01 Symmetry=b2u + MO Center= 2.0D-13, -1.7D-15, -1.3D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.225386 4 C py 77 -0.225386 5 C py + 41 0.213166 3 C py 95 0.213166 6 C py + 113 0.213166 7 C py 167 0.213166 10 C py + 5 -0.191119 1 C py 23 -0.191119 2 C py + 131 -0.191119 8 C py 149 -0.191119 9 C py + + Vector 26 Occ=2.000000D+00 E=-4.689019D-01 Symmetry=b1u + MO Center= -3.7D-16, 9.6D-15, 6.3D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.242474 4 C pz 78 0.242474 5 C pz + 42 0.165203 3 C pz 96 0.165203 6 C pz + 114 0.165203 7 C pz 168 0.165203 10 C pz + 6 0.135623 1 C pz 24 0.135623 2 C pz + 132 0.135623 8 C pz 150 0.135623 9 C pz + + Vector 27 Occ=2.000000D+00 E=-4.678891D-01 Symmetry=b3u + MO Center= 1.6D-16, -7.9D-15, 4.2D-29, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.218759 1 C py 23 -0.218759 2 C py + 131 -0.218759 8 C py 149 0.218759 9 C py + 181 -0.203065 11 H s 186 0.203065 12 H s + 206 -0.203065 16 H s 211 0.203065 17 H s + 39 -0.197764 3 C s 93 0.197764 6 C s + + Vector 28 Occ=2.000000D+00 E=-4.344238D-01 Symmetry=b2u + MO Center= 4.5D-15, 4.6D-15, 2.8D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.242922 1 C px 22 -0.242922 2 C px + 130 -0.242922 8 C px 148 0.242922 9 C px + 191 -0.149202 13 H s 196 -0.149202 14 H s + 201 0.149202 15 H s 216 0.149202 18 H s + 40 0.146800 3 C px 94 -0.146800 6 C px + + Vector 29 Occ=2.000000D+00 E=-4.012031D-01 Symmetry=b1g + MO Center= -3.6D-15, 6.4D-16, 5.5D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.228797 3 C py 95 -0.228797 6 C py + 113 -0.228797 7 C py 167 0.228797 10 C py + 59 -0.225079 4 C py 77 0.225079 5 C py + 5 0.186602 1 C py 23 -0.186602 2 C py + 131 0.186602 8 C py 149 -0.186602 9 C py + + Vector 30 Occ=2.000000D+00 E=-3.984815D-01 Symmetry=b3g + MO Center= -4.1D-15, -7.0D-15, 9.8D-16, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.236254 1 C pz 24 0.236254 2 C pz + 132 -0.236254 8 C pz 150 -0.236254 9 C pz + 42 0.156053 3 C pz 96 0.156053 6 C pz + 114 -0.156053 7 C pz 168 -0.156053 10 C pz + 9 0.136080 1 C pz 27 0.136080 2 C pz + + Vector 31 Occ=2.000000D+00 E=-3.931837D-01 Symmetry=ag + MO Center= 1.6D-15, -7.3D-15, -5.1D-18, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.279827 4 C px 76 -0.279827 5 C px + 191 0.170053 13 H s 196 0.170053 14 H s + 201 0.170053 15 H s 216 0.170053 18 H s + 4 -0.166742 1 C px 22 0.166742 2 C px + 130 -0.166742 8 C px 148 0.166742 9 C px + + Vector 32 Occ=2.000000D+00 E=-3.498915D-01 Symmetry=b2g + MO Center= 1.8D-16, 8.1D-15, -2.6D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.233309 3 C pz 96 -0.233309 6 C pz + 114 -0.233309 7 C pz 168 0.233309 10 C pz + 60 0.195173 4 C pz 78 -0.195173 5 C pz + 45 0.146720 3 C pz 99 -0.146720 6 C pz + 117 -0.146720 7 C pz 171 0.146720 10 C pz + + Vector 33 Occ=2.000000D+00 E=-3.009290D-01 Symmetry=b1u + MO Center= -2.5D-15, -1.5D-15, 2.7D-16, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.269825 4 C pz 78 0.269825 5 C pz + 6 -0.233879 1 C pz 24 -0.233879 2 C pz + 132 -0.233879 8 C pz 150 -0.233879 9 C pz + 63 0.190726 4 C pz 81 0.190726 5 C pz + 9 -0.160698 1 C pz 27 -0.160698 2 C pz + + Vector 34 Occ=2.000000D+00 E=-2.719815D-01 Symmetry=au + MO Center= 2.5D-15, -5.0D-15, 6.2D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.254755 3 C pz 96 -0.254755 6 C pz + 114 0.254755 7 C pz 168 -0.254755 10 C pz + 45 0.185860 3 C pz 99 -0.185860 6 C pz + 117 0.185860 7 C pz 171 -0.185860 10 C pz + 6 -0.168094 1 C pz 24 0.168094 2 C pz + + Vector 35 Occ=0.000000D+00 E=-1.977198D-02 Symmetry=b3g + MO Center= 1.8D-15, -1.3D-15, 2.8D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.284777 3 C pz 99 0.284777 6 C pz + 117 -0.284777 7 C pz 171 -0.284777 10 C pz + 42 0.257043 3 C pz 96 0.257043 6 C pz + 114 -0.257043 7 C pz 168 -0.257043 10 C pz + 54 0.253284 3 C pz 108 0.253284 6 C pz + + Vector 36 Occ=0.000000D+00 E= 7.797723D-03 Symmetry=b2g + MO Center= 2.4D-15, -2.9D-15, 4.5D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.404959 4 C pz 90 -0.404959 5 C pz + 18 0.374199 1 C pz 36 -0.374199 2 C pz + 144 0.374199 8 C pz 162 -0.374199 9 C pz + 63 0.341466 4 C pz 81 -0.341466 5 C pz + 9 0.282206 1 C pz 27 -0.282206 2 C pz + + Vector 37 Occ=0.000000D+00 E= 1.935432D-02 Symmetry=ag + MO Center= 5.6D-14, -1.7D-14, -1.8D-16, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.485925 4 C s 87 8.485925 5 C s + 51 -5.140007 3 C s 105 -5.140007 6 C s + 123 -5.140007 7 C s 177 -5.140007 10 C s + 70 -2.887621 4 C px 88 2.887621 5 C px + 53 -1.301835 3 C py 107 -1.301835 6 C py + + Vector 38 Occ=0.000000D+00 E= 2.527358D-02 Symmetry=b2u + MO Center= -2.6D-15, 2.5D-13, -1.0D-17, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.197089 1 C s 33 6.197089 2 C s + 141 -6.197089 8 C s 159 -6.197089 9 C s + 51 -4.505952 3 C s 105 -4.505952 6 C s + 123 4.505952 7 C s 177 4.505952 10 C s + 53 2.933220 3 C py 107 2.933220 6 C py + + Vector 39 Occ=0.000000D+00 E= 2.619576D-02 Symmetry=b3u + MO Center= 4.0D-12, 1.6D-12, 1.7D-15, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 5.709324 4 C px 88 5.709324 5 C px + 51 3.771448 3 C s 105 -3.771448 6 C s + 123 -3.771448 7 C s 177 3.771448 10 C s + 15 -3.694016 1 C s 33 3.694016 2 C s + 141 -3.694016 8 C s 159 3.694016 9 C s + + Vector 40 Occ=0.000000D+00 E= 3.760493D-02 Symmetry=b1u + MO Center= -2.2D-14, 6.9D-15, -5.7D-14, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.746533 3 C pz 108 0.746533 6 C pz + 126 0.746533 7 C pz 180 0.746533 10 C pz + 72 -0.662769 4 C pz 90 -0.662769 5 C pz + 63 -0.252589 4 C pz 81 -0.252589 5 C pz + 18 -0.245783 1 C pz 36 -0.245783 2 C pz + + Vector 41 Occ=0.000000D+00 E= 4.674617D-02 Symmetry=b1g + MO Center= -3.3D-15, -1.3D-12, -8.9D-17, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 9.863100 4 C py 89 -9.863100 5 C py + 15 -6.270202 1 C s 33 6.270202 2 C s + 141 6.270202 8 C s 159 -6.270202 9 C s + 53 4.912068 3 C py 107 -4.912068 6 C py + 125 -4.912068 7 C py 179 4.912068 10 C py + + Vector 42 Occ=0.000000D+00 E= 4.732363D-02 Symmetry=ag + MO Center= -2.1D-11, -2.5D-12, 5.8D-14, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.656246 3 C s 105 11.656246 6 C s + 123 11.656246 7 C s 177 11.656246 10 C s + 69 -9.746772 4 C s 87 -9.746772 5 C s + 15 -6.809532 1 C s 33 -6.809532 2 C s + 141 -6.809532 8 C s 159 -6.809532 9 C s + + Vector 43 Occ=0.000000D+00 E= 6.663386D-02 Symmetry=ag + MO Center= -1.5D-12, -3.6D-12, -2.6D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.403066 4 C s 87 14.403066 5 C s + 51 -7.604122 3 C s 105 -7.604122 6 C s + 123 -7.604122 7 C s 177 -7.604122 10 C s + 70 -3.044374 4 C px 88 3.044374 5 C px + 53 -1.912244 3 C py 107 -1.912244 6 C py + + Vector 44 Occ=0.000000D+00 E= 7.808421D-02 Symmetry=b3u + MO Center= 2.3D-11, 1.5D-14, 8.5D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 15.364411 1 C s 33 -15.364411 2 C s + 141 15.364411 8 C s 159 -15.364411 9 C s + 69 11.688178 4 C s 87 -11.688178 5 C s + 70 10.367984 4 C px 88 10.367984 5 C px + 51 5.357111 3 C s 105 -5.357111 6 C s + + Vector 45 Occ=0.000000D+00 E= 7.837250D-02 Symmetry=b2u + MO Center= 2.2D-13, 1.1D-11, -2.7D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.477364 3 C s 105 17.477364 6 C s + 123 -17.477364 7 C s 177 -17.477364 10 C s + 15 -7.895568 1 C s 33 -7.895568 2 C s + 141 7.895568 8 C s 159 7.895568 9 C s + 71 6.477319 4 C py 89 6.477319 5 C py + + Vector 46 Occ=0.000000D+00 E= 8.239815D-02 Symmetry=b1u + MO Center= 1.5D-17, -1.4D-16, 2.6D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.307909 1 C pz 36 0.307909 2 C pz + 144 0.307909 8 C pz 162 0.307909 9 C pz + 54 0.291085 3 C pz 108 0.291085 6 C pz + 126 0.291085 7 C pz 180 0.291085 10 C pz + 45 -0.251852 3 C pz 99 -0.251852 6 C pz + + Vector 47 Occ=0.000000D+00 E= 9.110755D-02 Symmetry=b2g + MO Center= 1.4D-14, -8.7D-16, -1.1D-14, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 4.165646 4 C pz 90 -4.165646 5 C pz + 54 -2.323450 3 C pz 108 2.323450 6 C pz + 126 2.323450 7 C pz 180 -2.323450 10 C pz + 18 -0.966564 1 C pz 36 0.966564 2 C pz + 144 -0.966564 8 C pz 162 0.966564 9 C pz + + Vector 48 Occ=0.000000D+00 E= 1.024957D-01 Symmetry=b2u + MO Center= 2.6D-12, -1.1D-11, -2.0D-13, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.143070 1 C s 33 7.143070 2 C s + 141 -7.143070 8 C s 159 -7.143070 9 C s + 71 4.374527 4 C py 89 4.374527 5 C py + 53 2.636020 3 C py 107 2.636020 6 C py + 125 2.636020 7 C py 179 2.636020 10 C py + + Vector 49 Occ=0.000000D+00 E= 1.061528D-01 Symmetry=b3g + MO Center= 1.3D-14, -2.5D-14, 2.0D-13, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.624001 1 C pz 36 0.624001 2 C pz + 144 -0.624001 8 C pz 162 -0.624001 9 C pz + 9 -0.242688 1 C pz 27 -0.242688 2 C pz + 135 0.242688 8 C pz 153 0.242688 9 C pz + 54 -0.161234 3 C pz 108 -0.161234 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.144112D-01 Symmetry=au + MO Center= -1.6D-14, 7.0D-15, 1.0D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.735639 1 C pz 36 -1.735639 2 C pz + 144 -1.735639 8 C pz 162 1.735639 9 C pz + 54 0.703873 3 C pz 108 -0.703873 6 C pz + 126 0.703873 7 C pz 180 -0.703873 10 C pz + 45 0.257026 3 C pz 99 -0.257026 6 C pz + + Vector 51 Occ=0.000000D+00 E= 1.198778D-01 Symmetry=b1g + MO Center= -1.7D-12, 5.1D-12, -5.0D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -10.502438 3 C py 107 10.502438 6 C py + 125 10.502438 7 C py 179 -10.502438 10 C py + 16 9.600099 1 C px 34 9.600099 2 C px + 142 -9.600099 8 C px 160 -9.600099 9 C px + 51 5.716944 3 C s 105 -5.716944 6 C s + + Vector 52 Occ=0.000000D+00 E= 1.290491D-01 Symmetry=b3u + MO Center= 9.7D-12, 4.2D-12, -1.0D-15, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.110587 3 C s 105 -7.110587 6 C s + 123 -7.110587 7 C s 177 7.110587 10 C s + 15 -3.741076 1 C s 33 3.741076 2 C s + 141 -3.741076 8 C s 159 3.741076 9 C s + 69 3.664037 4 C s 87 -3.664037 5 C s + + Vector 53 Occ=0.000000D+00 E= 1.340017D-01 Symmetry=ag + MO Center= -6.5D-12, -5.7D-13, -1.8D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.148169 4 C s 87 9.148169 5 C s + 51 -6.822926 3 C s 105 -6.822926 6 C s + 123 -6.822926 7 C s 177 -6.822926 10 C s + 52 -2.481562 3 C px 106 2.481562 6 C px + 124 2.481562 7 C px 178 -2.481562 10 C px + + Vector 54 Occ=0.000000D+00 E= 1.515873D-01 Symmetry=b1u + MO Center= 2.3D-14, 3.1D-14, -3.2D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.772715 1 C pz 36 0.772715 2 C pz + 144 0.772715 8 C pz 162 0.772715 9 C pz + 54 -0.587334 3 C pz 108 -0.587334 6 C pz + 126 -0.587334 7 C pz 180 -0.587334 10 C pz + 72 -0.314051 4 C pz 90 -0.314051 5 C pz + + Vector 55 Occ=0.000000D+00 E= 1.540504D-01 Symmetry=au + MO Center= 1.7D-15, 1.0D-15, -4.0D-15, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.780702 3 C pz 108 -0.780702 6 C pz + 126 0.780702 7 C pz 180 -0.780702 10 C pz + 9 0.441165 1 C pz 27 -0.441165 2 C pz + 135 -0.441165 8 C pz 153 0.441165 9 C pz + 18 -0.414468 1 C pz 36 0.414468 2 C pz + + Vector 56 Occ=0.000000D+00 E= 1.605522D-01 Symmetry=ag + MO Center= -6.2D-12, 2.7D-12, 3.2D-14, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 21.415946 3 C s 105 21.415946 6 C s + 123 21.415946 7 C s 177 21.415946 10 C s + 15 -16.157133 1 C s 33 -16.157133 2 C s + 141 -16.157133 8 C s 159 -16.157133 9 C s + 69 -10.889498 4 C s 87 -10.889498 5 C s + + Vector 57 Occ=0.000000D+00 E= 1.608802D-01 Symmetry=b1g + MO Center= 2.6D-11, -5.4D-11, -7.8D-16, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 19.570494 4 C py 89 -19.570494 5 C py + 15 -15.349936 1 C s 33 15.349936 2 C s + 141 15.349936 8 C s 159 -15.349936 9 C s + 51 13.223955 3 C s 105 -13.223955 6 C s + 123 13.223955 7 C s 177 -13.223955 10 C s + + Vector 58 Occ=0.000000D+00 E= 1.689923D-01 Symmetry=b2g + MO Center= -2.7D-14, -7.4D-16, 2.4D-15, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.082845 1 C pz 36 -3.082845 2 C pz + 144 3.082845 8 C pz 162 -3.082845 9 C pz + 72 -2.581916 4 C pz 90 2.581916 5 C pz + 54 1.966240 3 C pz 108 -1.966240 6 C pz + 126 -1.966240 7 C pz 180 1.966240 10 C pz + + Vector 59 Occ=0.000000D+00 E= 1.734131D-01 Symmetry=b1u + MO Center= -4.8D-15, 2.5D-15, -3.5D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.516102 4 C pz 90 2.516102 5 C pz + 54 -1.726208 3 C pz 108 -1.726208 6 C pz + 126 -1.726208 7 C pz 180 -1.726208 10 C pz + 63 -0.476045 4 C pz 81 -0.476045 5 C pz + 18 0.439437 1 C pz 36 0.439437 2 C pz + + Vector 60 Occ=0.000000D+00 E= 1.748865D-01 Symmetry=b3u + MO Center= -3.2D-12, 1.3D-11, 3.5D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 8.333553 1 C s 33 -8.333553 2 C s + 141 8.333553 8 C s 159 -8.333553 9 C s + 70 -7.841948 4 C px 88 -7.841948 5 C px + 53 -6.723958 3 C py 107 6.723958 6 C py + 125 -6.723958 7 C py 179 6.723958 10 C py + + Vector 61 Occ=0.000000D+00 E= 1.798713D-01 Symmetry=ag + MO Center= 4.0D-12, 2.6D-12, -4.8D-16, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 36.868408 4 C s 87 36.868408 5 C s + 51 -28.992633 3 C s 105 -28.992633 6 C s + 123 -28.992633 7 C s 177 -28.992633 10 C s + 15 10.057731 1 C s 33 10.057731 2 C s + 141 10.057731 8 C s 159 10.057731 9 C s + + Vector 62 Occ=0.000000D+00 E= 1.810433D-01 Symmetry=b2u + MO Center= -1.5D-13, 7.6D-13, 4.0D-15, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.175727 3 C px 106 -3.175727 6 C px + 124 3.175727 7 C px 178 -3.175727 10 C px + 16 3.137236 1 C px 34 -3.137236 2 C px + 142 -3.137236 8 C px 160 3.137236 9 C px + 71 2.773756 4 C py 89 2.773756 5 C py + + Vector 63 Occ=0.000000D+00 E= 1.921656D-01 Symmetry=b3g + MO Center= 2.0D-15, -2.4D-14, -3.3D-14, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.128107 3 C pz 108 2.128107 6 C pz + 126 -2.128107 7 C pz 180 -2.128107 10 C pz + 18 -1.151057 1 C pz 36 -1.151057 2 C pz + 144 1.151057 8 C pz 162 1.151057 9 C pz + 45 -0.367169 3 C pz 99 -0.367169 6 C pz + + Vector 64 Occ=0.000000D+00 E= 1.961805D-01 Symmetry=b3u + MO Center= -4.1D-12, 3.5D-11, 1.8D-17, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 45.775411 1 C s 33 -45.775411 2 C s + 141 45.775411 8 C s 159 -45.775411 9 C s + 69 35.377201 4 C s 87 -35.377201 5 C s + 17 10.094694 1 C py 35 -10.094694 2 C py + 143 -10.094694 8 C py 161 10.094694 9 C py + + Vector 65 Occ=0.000000D+00 E= 1.962074D-01 Symmetry=b2u + MO Center= -1.9D-11, -1.6D-12, 2.9D-14, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 41.090601 3 C s 105 41.090601 6 C s + 123 -41.090601 7 C s 177 -41.090601 10 C s + 15 -26.992321 1 C s 33 -26.992321 2 C s + 141 26.992321 8 C s 159 26.992321 9 C s + 52 10.769833 3 C px 106 -10.769833 6 C px + + Vector 66 Occ=0.000000D+00 E= 2.187345D-01 Symmetry=b2u + MO Center= -5.7D-12, -9.9D-13, 7.3D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.310065 3 C s 105 17.310065 6 C s + 123 -17.310065 7 C s 177 -17.310065 10 C s + 71 5.646370 4 C py 89 5.646370 5 C py + 15 -4.367836 1 C s 33 -4.367836 2 C s + 53 4.377873 3 C py 107 4.377873 6 C py + + Vector 67 Occ=0.000000D+00 E= 2.233143D-01 Symmetry=b3u + MO Center= 8.3D-11, -4.1D-10, -1.8D-15, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 22.977243 1 C s 33 -22.977243 2 C s + 141 22.977243 8 C s 159 -22.977243 9 C s + 69 22.173411 4 C s 87 -22.173411 5 C s + 70 14.876067 4 C px 88 14.876067 5 C px + 51 12.331897 3 C s 105 -12.331897 6 C s + + Vector 68 Occ=0.000000D+00 E= 2.253003D-01 Symmetry=b1g + MO Center= -5.1D-14, 4.1D-10, -7.5D-17, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 29.923737 4 C py 89 -29.923737 5 C py + 16 -24.768329 1 C px 34 -24.768329 2 C px + 142 24.768329 8 C px 160 24.768329 9 C px + 53 22.464138 3 C py 107 -22.464138 6 C py + 125 -22.464138 7 C py 179 22.464138 10 C py + + Vector 69 Occ=0.000000D+00 E= 2.265683D-01 Symmetry=ag + MO Center= -5.5D-11, -1.7D-13, -9.8D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 20.174160 4 C s 87 20.174160 5 C s + 51 -7.139435 3 C s 105 -7.139435 6 C s + 123 -7.139435 7 C s 177 -7.139435 10 C s + 53 -4.416998 3 C py 107 -4.416998 6 C py + 125 4.416998 7 C py 179 4.416998 10 C py + + Vector 70 Occ=0.000000D+00 E= 2.326687D-01 Symmetry=ag + MO Center= -3.6D-11, 1.4D-12, 3.0D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 19.590211 4 C s 87 19.590211 5 C s + 51 -16.367800 3 C s 105 -16.367800 6 C s + 123 -16.367800 7 C s 177 -16.367800 10 C s + 15 6.613135 1 C s 33 6.613135 2 C s + 141 6.613135 8 C s 159 6.613135 9 C s + + Vector 71 Occ=0.000000D+00 E= 2.374505D-01 Symmetry=au + MO Center= -2.5D-15, -4.0D-14, -2.0D-16, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 4.205743 1 C pz 36 -4.205743 2 C pz + 144 -4.205743 8 C pz 162 4.205743 9 C pz + 54 3.694512 3 C pz 108 -3.694512 6 C pz + 126 3.694512 7 C pz 180 -3.694512 10 C pz + 9 -0.400096 1 C pz 27 0.400096 2 C pz + + Vector 72 Occ=0.000000D+00 E= 2.502507D-01 Symmetry=b2g + MO Center= 4.2D-14, 8.3D-15, 2.6D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 12.073817 4 C pz 90 -12.073817 5 C pz + 54 -4.199063 3 C pz 108 4.199063 6 C pz + 126 4.199063 7 C pz 180 -4.199063 10 C pz + 18 -1.840156 1 C pz 36 1.840156 2 C pz + 144 -1.840156 8 C pz 162 1.840156 9 C pz + + Vector 73 Occ=0.000000D+00 E= 2.588871D-01 Symmetry=b2u + MO Center= -4.6D-13, -7.0D-13, 2.5D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 14.073816 3 C s 105 14.073816 6 C s + 123 -14.073816 7 C s 177 -14.073816 10 C s + 71 10.878670 4 C py 89 10.878670 5 C py + 53 5.069522 3 C py 107 5.069522 6 C py + 125 5.069522 7 C py 179 5.069522 10 C py + + Vector 74 Occ=0.000000D+00 E= 2.613280D-01 Symmetry=b1g + MO Center= -2.8D-13, -7.2D-12, -1.7D-16, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 36.987180 4 C py 89 -36.987180 5 C py + 53 22.120404 3 C py 107 -22.120404 6 C py + 125 -22.120404 7 C py 179 22.120404 10 C py + 16 -17.413144 1 C px 34 -17.413144 2 C px + 142 17.413144 8 C px 160 17.413144 9 C px + + Vector 75 Occ=0.000000D+00 E= 2.632050D-01 Symmetry=b2g + MO Center= -7.4D-16, 4.8D-15, 4.7D-16, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.210627 4 C pz 90 -2.210627 5 C pz + 18 -1.475521 1 C pz 36 1.475521 2 C pz + 144 -1.475521 8 C pz 162 1.475521 9 C pz + 54 -1.437785 3 C pz 108 1.437785 6 C pz + 126 1.437785 7 C pz 180 -1.437785 10 C pz + + Vector 76 Occ=0.000000D+00 E= 2.753338D-01 Symmetry=b3u + MO Center= -1.5D-12, 1.1D-12, 1.7D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 34.817979 4 C px 88 34.817979 5 C px + 16 -23.574946 1 C px 34 -23.574946 2 C px + 142 -23.574946 8 C px 160 -23.574946 9 C px + 53 22.905112 3 C py 107 -22.905112 6 C py + 125 22.905112 7 C py 179 -22.905112 10 C py + + Vector 77 Occ=0.000000D+00 E= 2.777856D-01 Symmetry=ag + MO Center= 7.8D-12, 2.1D-13, 1.8D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 37.181973 4 C s 87 37.181973 5 C s + 51 -17.015342 3 C s 105 -17.015342 6 C s + 123 -17.015342 7 C s 177 -17.015342 10 C s + 70 -8.451059 4 C px 88 8.451059 5 C px + 53 -5.787478 3 C py 107 -5.787478 6 C py + + Vector 78 Occ=0.000000D+00 E= 2.905322D-01 Symmetry=b2u + MO Center= 1.4D-11, -1.1D-12, -2.5D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.922836 4 C py 89 5.922836 5 C py + 53 -4.625257 3 C py 107 -4.625257 6 C py + 125 -4.625257 7 C py 179 -4.625257 10 C py + 16 -2.592297 1 C px 34 2.592297 2 C px + 142 2.592297 8 C px 160 -2.592297 9 C px + + Vector 79 Occ=0.000000D+00 E= 3.019409D-01 Symmetry=b3u + MO Center= 1.0D-11, -3.7D-10, 3.3D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 87.225358 4 C px 88 87.225358 5 C px + 53 47.932638 3 C py 107 -47.932638 6 C py + 125 47.932638 7 C py 179 -47.932638 10 C py + 16 -39.798202 1 C px 34 -39.798202 2 C px + 142 -39.798202 8 C px 160 -39.798202 9 C px + + Vector 80 Occ=0.000000D+00 E= 3.085051D-01 Symmetry=b1g + MO Center= -1.7D-11, 3.7D-10, 2.4D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 33.841749 3 C py 107 -33.841749 6 C py + 125 -33.841749 7 C py 179 33.841749 10 C py + 71 33.474877 4 C py 89 -33.474877 5 C py + 16 -28.541959 1 C px 34 -28.541959 2 C px + 142 28.541959 8 C px 160 28.541959 9 C px + + Vector 81 Occ=0.000000D+00 E= 3.245553D-01 Symmetry=b2u + MO Center= -2.2D-11, -7.5D-12, -2.7D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 29.275852 3 C s 105 29.275852 6 C s + 123 -29.275852 7 C s 177 -29.275852 10 C s + 15 -17.527592 1 C s 33 -17.527592 2 C s + 141 17.527592 8 C s 159 17.527592 9 C s + 52 9.099637 3 C px 106 -9.099637 6 C px + + Vector 82 Occ=0.000000D+00 E= 3.328406D-01 Symmetry=b1g + MO Center= 4.0D-11, -3.9D-11, 7.2D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 18.000523 4 C py 89 -18.000523 5 C py + 51 13.912025 3 C s 105 -13.912025 6 C s + 123 13.912025 7 C s 177 -13.912025 10 C s + 15 -13.149309 1 C s 33 13.149309 2 C s + 141 13.149309 8 C s 159 -13.149309 9 C s + + Vector 83 Occ=0.000000D+00 E= 3.383178D-01 Symmetry=b3u + MO Center= -2.4D-12, 1.8D-11, -2.0D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.723022 4 C s 87 -6.723022 5 C s + 15 5.139491 1 C s 33 -5.139491 2 C s + 141 5.139491 8 C s 159 -5.139491 9 C s + 17 3.790619 1 C py 35 -3.790619 2 C py + 143 -3.790619 8 C py 161 3.790619 9 C py + + Vector 84 Occ=0.000000D+00 E= 3.451122D-01 Symmetry=ag + MO Center= -1.1D-12, -8.1D-13, 3.9D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.477615 4 C s 87 4.477615 5 C s + 15 -1.828278 1 C s 33 -1.828278 2 C s + 141 -1.828278 8 C s 159 -1.828278 9 C s + 39 -1.743026 3 C s 93 -1.743026 6 C s + 111 -1.743026 7 C s 165 -1.743026 10 C s + + Vector 85 Occ=0.000000D+00 E= 3.543170D-01 Symmetry=b1g + MO Center= -1.4D-11, -3.9D-11, -4.3D-16, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 54.045912 3 C py 107 -54.045912 6 C py + 125 -54.045912 7 C py 179 54.045912 10 C py + 16 -42.465487 1 C px 34 -42.465487 2 C px + 71 42.398425 4 C py 89 -42.398425 5 C py + 142 42.465487 8 C px 160 42.465487 9 C px + + Vector 86 Occ=0.000000D+00 E= 3.615061D-01 Symmetry=b3u + MO Center= 1.8D-10, 5.6D-11, -6.0D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 26.552360 4 C s 87 -26.552360 5 C s + 15 25.904645 1 C s 33 -25.904645 2 C s + 141 25.904645 8 C s 159 -25.904645 9 C s + 51 11.273092 3 C s 105 -11.273092 6 C s + 123 -11.273092 7 C s 177 11.273092 10 C s + + Vector 87 Occ=0.000000D+00 E= 3.665074D-01 Symmetry=ag + MO Center= -1.8D-10, 8.2D-12, 2.1D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 34.390925 3 C s 105 34.390925 6 C s + 123 34.390925 7 C s 177 34.390925 10 C s + 69 -33.623889 4 C s 87 -33.623889 5 C s + 15 -17.652243 1 C s 33 -17.652243 2 C s + 141 -17.652243 8 C s 159 -17.652243 9 C s + + Vector 88 Occ=0.000000D+00 E= 3.903957D-01 Symmetry=b3u + MO Center= 1.0D-11, 1.4D-08, 1.0D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 39.804049 1 C s 33 -39.804049 2 C s + 141 39.804049 8 C s 159 -39.804049 9 C s + 69 27.570727 4 C s 87 -27.570727 5 C s + 70 19.114709 4 C px 88 19.114709 5 C px + 16 -15.406068 1 C px 34 -15.406068 2 C px + + Vector 89 Occ=0.000000D+00 E= 3.904051D-01 Symmetry=b1g + MO Center= -1.0D-12, -1.4D-08, -5.6D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 16.775461 3 C py 107 -16.775461 6 C py + 125 -16.775461 7 C py 179 16.775461 10 C py + 16 -9.487215 1 C px 34 -9.487215 2 C px + 142 9.487215 8 C px 160 9.487215 9 C px + 71 5.657890 4 C py 89 -5.657890 5 C py + + Vector 90 Occ=0.000000D+00 E= 4.041830D-01 Symmetry=ag + MO Center= -1.3D-11, -3.7D-11, -1.2D-16, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.986757 4 C s 87 14.986757 5 C s + 51 -5.944094 3 C s 105 -5.944094 6 C s + 123 -5.944094 7 C s 177 -5.944094 10 C s + 57 -5.309084 4 C s 75 -5.309084 5 C s + 44 2.420205 3 C py 52 -2.417275 3 C px + + Vector 91 Occ=0.000000D+00 E= 4.155647D-01 Symmetry=b2u + MO Center= -1.7D-12, 3.5D-11, 2.5D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 27.854658 3 C s 105 27.854658 6 C s + 123 -27.854658 7 C s 177 -27.854658 10 C s + 15 -17.914202 1 C s 33 -17.914202 2 C s + 141 17.914202 8 C s 159 17.914202 9 C s + 52 8.031403 3 C px 106 -8.031403 6 C px + + Vector 92 Occ=0.000000D+00 E= 4.426649D-01 Symmetry=b2u + MO Center= 4.9D-12, 1.5D-13, -1.6D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.324196 3 C s 105 5.324196 6 C s + 123 -5.324196 7 C s 177 -5.324196 10 C s + 52 4.008237 3 C px 106 -4.008237 6 C px + 124 4.008237 7 C px 178 -4.008237 10 C px + 71 3.528422 4 C py 89 3.528422 5 C py + + Vector 93 Occ=0.000000D+00 E= 5.485115D-01 Symmetry=b3u + MO Center= 3.6D-15, 5.6D-13, 8.0D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 10.141347 1 C s 33 -10.141347 2 C s + 141 10.141347 8 C s 159 -10.141347 9 C s + 69 9.497504 4 C s 87 -9.497504 5 C s + 57 -7.183578 4 C s 75 7.183578 5 C s + 3 4.534546 1 C s 21 -4.534546 2 C s + + Vector 94 Occ=0.000000D+00 E= 5.661486D-01 Symmetry=b1g + MO Center= -5.6D-13, -1.2D-14, 8.5D-19, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.785735 3 C s 93 -5.785735 6 C s + 111 5.785735 7 C s 165 -5.785735 10 C s + 3 3.886247 1 C s 21 -3.886247 2 C s + 129 -3.886247 8 C s 147 3.886247 9 C s + 71 3.025406 4 C py 89 -3.025406 5 C py + + Vector 95 Occ=0.000000D+00 E= 5.692614D-01 Symmetry=ag + MO Center= 6.1D-13, -9.5D-13, 1.0D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.026545 4 C px 88 -2.026545 5 C px + 57 -1.528658 4 C s 75 -1.528658 5 C s + 44 0.790975 3 C py 98 0.790975 6 C py + 116 -0.790975 7 C py 170 -0.790975 10 C py + 39 0.762803 3 C s 93 0.762803 6 C s + + Vector 96 Occ=0.000000D+00 E= 5.958764D-01 Symmetry=b2u + MO Center= 1.5D-13, -5.3D-14, -5.9D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.108352 3 C s 105 7.108352 6 C s + 123 -7.108352 7 C s 177 -7.108352 10 C s + 15 -3.193931 1 C s 33 -3.193931 2 C s + 141 3.193931 8 C s 159 3.193931 9 C s + 52 2.169959 3 C px 106 -2.169959 6 C px + + Vector 97 Occ=0.000000D+00 E= 6.054451D-01 Symmetry=b3u + MO Center= -1.2D-12, 1.5D-12, 4.2D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 17.442752 4 C px 88 17.442752 5 C px + 53 12.033822 3 C py 107 -12.033822 6 C py + 125 12.033822 7 C py 179 -12.033822 10 C py + 69 -9.274182 4 C s 87 9.274182 5 C s + 16 -8.574945 1 C px 34 -8.574945 2 C px + + Vector 98 Occ=0.000000D+00 E= 6.204173D-01 Symmetry=b1g + MO Center= 1.5D-12, 6.7D-12, 1.0D-16, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 18.373778 3 C py 107 -18.373778 6 C py + 125 -18.373778 7 C py 179 18.373778 10 C py + 16 -14.029806 1 C px 34 -14.029806 2 C px + 142 14.029806 8 C px 160 14.029806 9 C px + 39 -8.457824 3 C s 93 8.457824 6 C s + + Vector 99 Occ=0.000000D+00 E= 6.329776D-01 Symmetry=ag + MO Center= -7.8D-13, -1.4D-13, -1.7D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.747174 4 C s 87 9.747174 5 C s + 51 -5.668984 3 C s 105 -5.668984 6 C s + 123 -5.668984 7 C s 177 -5.668984 10 C s + 52 -1.913822 3 C px 106 1.913822 6 C px + 124 1.913822 7 C px 178 -1.913822 10 C px + + Vector 100 Occ=0.000000D+00 E= 6.811860D-01 Symmetry=b1u + MO Center= -3.4D-16, 1.7D-14, -5.4D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.415541 3 C pz 99 0.415541 6 C pz + 117 0.415541 7 C pz 171 0.415541 10 C pz + 42 -0.358262 3 C pz 96 -0.358262 6 C pz + 114 -0.358262 7 C pz 168 -0.358262 10 C pz + 60 -0.331887 4 C pz 78 -0.331887 5 C pz + + Vector 101 Occ=0.000000D+00 E= 6.996244D-01 Symmetry=b3g + MO Center= 4.9D-18, -1.7D-14, 2.4D-18, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.503371 1 C pz 27 0.503371 2 C pz + 135 -0.503371 8 C pz 153 -0.503371 9 C pz + 6 -0.443338 1 C pz 24 -0.443338 2 C pz + 132 0.443338 8 C pz 150 0.443338 9 C pz + 45 0.350933 3 C pz 99 0.350933 6 C pz + + Vector 102 Occ=0.000000D+00 E= 7.000557D-01 Symmetry=b3u + MO Center= -6.0D-12, -8.9D-13, -5.4D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 19.835932 4 C px 88 19.835932 5 C px + 16 -12.287062 1 C px 34 -12.287062 2 C px + 142 -12.287062 8 C px 160 -12.287062 9 C px + 15 11.256637 1 C s 33 -11.256637 2 C s + 141 11.256637 8 C s 159 -11.256637 9 C s + + Vector 103 Occ=0.000000D+00 E= 7.304994D-01 Symmetry=ag + MO Center= 4.2D-12, -1.9D-11, -8.5D-16, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 16.725826 4 C s 87 16.725826 5 C s + 51 -6.892769 3 C s 105 -6.892769 6 C s + 123 -6.892769 7 C s 177 -6.892769 10 C s + 53 -3.644739 3 C py 107 -3.644739 6 C py + 125 3.644739 7 C py 179 3.644739 10 C py + + Vector 104 Occ=0.000000D+00 E= 7.317160D-01 Symmetry=b2g + MO Center= -1.8D-15, -3.5D-16, 6.9D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.595939 4 C pz 90 -1.595939 5 C pz + 45 -0.970356 3 C pz 99 0.970356 6 C pz + 117 0.970356 7 C pz 171 -0.970356 10 C pz + 42 0.504648 3 C pz 63 0.506705 4 C pz + 81 -0.506705 5 C pz 96 -0.504648 6 C pz + + Vector 105 Occ=0.000000D+00 E= 7.341999D-01 Symmetry=b1u + MO Center= -2.2D-15, 1.3D-16, 6.4D-16, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.811074 3 C pz 99 0.811074 6 C pz + 117 0.811074 7 C pz 171 0.811074 10 C pz + 9 -0.689896 1 C pz 27 -0.689896 2 C pz + 135 -0.689896 8 C pz 153 -0.689896 9 C pz + 54 -0.666950 3 C pz 108 -0.666950 6 C pz + + Vector 106 Occ=0.000000D+00 E= 7.550886D-01 Symmetry=au + MO Center= 2.0D-16, -9.9D-16, 3.7D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.902202 1 C pz 27 -0.902202 2 C pz + 135 -0.902202 8 C pz 153 0.902202 9 C pz + 18 -0.656024 1 C pz 36 0.656024 2 C pz + 144 0.656024 8 C pz 162 -0.656024 9 C pz + 6 -0.453924 1 C pz 24 0.453924 2 C pz + + Vector 107 Occ=0.000000D+00 E= 7.616654D-01 Symmetry=b2u + MO Center= 1.2D-13, 2.0D-11, -1.2D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 22.753831 3 C s 105 22.753831 6 C s + 123 -22.753831 7 C s 177 -22.753831 10 C s + 15 -12.583553 1 C s 33 -12.583553 2 C s + 141 12.583553 8 C s 159 12.583553 9 C s + 71 7.853946 4 C py 89 7.853946 5 C py + + Vector 108 Occ=0.000000D+00 E= 7.717046D-01 Symmetry=ag + MO Center= -4.6D-14, -1.0D-12, -1.3D-16, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 24.958603 4 C s 87 24.958603 5 C s + 51 -21.057664 3 C s 105 -21.057664 6 C s + 123 -21.057664 7 C s 177 -21.057664 10 C s + 15 8.468104 1 C s 33 8.468104 2 C s + 141 8.468104 8 C s 159 8.468104 9 C s + + Vector 109 Occ=0.000000D+00 E= 7.750005D-01 Symmetry=b2g + MO Center= -8.9D-16, 8.7D-16, -1.3D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.270830 1 C pz 27 -1.270830 2 C pz + 135 1.270830 8 C pz 153 -1.270830 9 C pz + 18 -1.220978 1 C pz 36 1.220978 2 C pz + 144 -1.220978 8 C pz 162 1.220978 9 C pz + 72 -0.830448 4 C pz 90 0.830448 5 C pz + + Vector 110 Occ=0.000000D+00 E= 7.922873D-01 Symmetry=b3g + MO Center= 2.4D-16, -2.0D-15, 8.2D-17, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -1.015026 3 C pz 108 -1.015026 6 C pz + 126 1.015026 7 C pz 180 1.015026 10 C pz + 45 0.932945 3 C pz 99 0.932945 6 C pz + 117 -0.932945 7 C pz 171 -0.932945 10 C pz + 18 0.617339 1 C pz 36 0.617339 2 C pz + + Vector 111 Occ=0.000000D+00 E= 7.929809D-01 Symmetry=b1u + MO Center= -1.9D-14, 4.0D-16, -9.9D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.223763 4 C pz 81 1.223763 5 C pz + 72 -1.210811 4 C pz 90 -1.210811 5 C pz + 60 -0.693522 4 C pz 78 -0.693522 5 C pz + 54 0.655492 3 C pz 108 0.655492 6 C pz + 126 0.655492 7 C pz 180 0.655492 10 C pz + + Vector 112 Occ=0.000000D+00 E= 7.978487D-01 Symmetry=b3u + MO Center= 7.6D-13, -5.7D-13, 1.1D-16, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 15.205855 4 C px 88 15.205855 5 C px + 51 8.173105 3 C s 105 -8.173105 6 C s + 123 -8.173105 7 C s 177 8.173105 10 C s + 57 5.694252 4 C s 75 -5.694252 5 C s + 69 5.355139 4 C s 87 -5.355139 5 C s + + Vector 113 Occ=0.000000D+00 E= 8.122709D-01 Symmetry=b2u + MO Center= 1.1D-13, 6.8D-14, -1.9D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.806408 1 C s 33 6.806408 2 C s + 141 -6.806408 8 C s 159 -6.806408 9 C s + 53 5.592693 3 C py 107 5.592693 6 C py + 125 5.592693 7 C py 179 5.592693 10 C py + 71 4.203956 4 C py 89 4.203956 5 C py + + Vector 114 Occ=0.000000D+00 E= 8.148040D-01 Symmetry=b3u + MO Center= 4.7D-13, -4.0D-13, -4.1D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 19.626105 1 C s 33 -19.626105 2 C s + 141 19.626105 8 C s 159 -19.626105 9 C s + 69 17.882282 4 C s 87 -17.882282 5 C s + 70 12.943395 4 C px 88 12.943395 5 C px + 51 9.381799 3 C s 105 -9.381799 6 C s + + Vector 115 Occ=0.000000D+00 E= 8.229912D-01 Symmetry=b1g + MO Center= -9.0D-13, -4.4D-13, -9.6D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.137018 4 C py 89 -15.137018 5 C py + 15 -10.058914 1 C s 33 10.058914 2 C s + 141 10.058914 8 C s 159 -10.058914 9 C s + 53 8.921693 3 C py 107 -8.921693 6 C py + 125 -8.921693 7 C py 179 8.921693 10 C py + + Vector 116 Occ=0.000000D+00 E= 8.391555D-01 Symmetry=b1g + MO Center= 3.7D-12, 4.9D-10, 1.6D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 18.691570 4 C py 89 -18.691570 5 C py + 53 10.467997 3 C py 107 -10.467997 6 C py + 125 -10.467997 7 C py 179 10.467997 10 C py + 16 -7.383439 1 C px 34 -7.383439 2 C px + 142 7.383439 8 C px 160 7.383439 9 C px + + Vector 117 Occ=0.000000D+00 E= 8.397492D-01 Symmetry=b3u + MO Center= 1.1D-11, -4.7D-10, -6.3D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.872464 1 C s 33 -7.872464 2 C s + 141 7.872464 8 C s 159 -7.872464 9 C s + 69 3.598063 4 C s 87 -3.598063 5 C s + 3 -2.915250 1 C s 21 2.915250 2 C s + 129 -2.915250 8 C s 147 2.915250 9 C s + + Vector 118 Occ=0.000000D+00 E= 8.418584D-01 Symmetry=au + MO Center= -7.6D-17, -3.4D-15, -8.3D-16, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.824988 1 C pz 36 -1.824988 2 C pz + 144 -1.824988 8 C pz 162 1.824988 9 C pz + 54 1.720694 3 C pz 108 -1.720694 6 C pz + 126 1.720694 7 C pz 180 -1.720694 10 C pz + 45 -1.102088 3 C pz 99 1.102088 6 C pz + + Vector 119 Occ=0.000000D+00 E= 8.437650D-01 Symmetry=ag + MO Center= -5.0D-12, 1.8D-11, -1.7D-17, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.672369 4 C s 75 6.672369 5 C s + 69 5.441283 4 C s 87 5.441283 5 C s + 70 -5.198573 4 C px 88 5.198573 5 C px + 39 -3.526780 3 C s 93 -3.526780 6 C s + 111 -3.526780 7 C s 165 -3.526780 10 C s + + Vector 120 Occ=0.000000D+00 E= 8.457204D-01 Symmetry=b2u + MO Center= 2.0D-12, -1.9D-11, -4.7D-17, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.824855 3 C s 93 5.824855 6 C s + 111 -5.824855 7 C s 165 -5.824855 10 C s + 71 4.284086 4 C py 89 4.284086 5 C py + 3 -4.051639 1 C s 21 -4.051639 2 C s + 129 4.051639 8 C s 147 4.051639 9 C s + + Vector 121 Occ=0.000000D+00 E= 8.601769D-01 Symmetry=ag + MO Center= -2.9D-12, 1.9D-14, 1.4D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 11.787458 4 C s 87 11.787458 5 C s + 15 -3.901332 1 C s 33 -3.901332 2 C s + 141 -3.901332 8 C s 159 -3.901332 9 C s + 3 3.097093 1 C s 21 3.097093 2 C s + 129 3.097093 8 C s 147 3.097093 9 C s + + Vector 122 Occ=0.000000D+00 E= 8.613969D-01 Symmetry=b1g + MO Center= -1.0D-12, 1.5D-12, 3.5D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 16.817583 4 C py 89 -16.817583 5 C py + 53 14.084129 3 C py 107 -14.084129 6 C py + 125 -14.084129 7 C py 179 14.084129 10 C py + 16 -11.590704 1 C px 34 -11.590704 2 C px + 142 11.590704 8 C px 160 11.590704 9 C px + + Vector 123 Occ=0.000000D+00 E= 8.790113D-01 Symmetry=ag + MO Center= -4.5D-11, -5.5D-11, 6.2D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -21.808872 4 C s 87 -21.808872 5 C s + 51 20.829857 3 C s 105 20.829857 6 C s + 123 20.829857 7 C s 177 20.829857 10 C s + 15 -9.870089 1 C s 33 -9.870089 2 C s + 141 -9.870089 8 C s 159 -9.870089 9 C s + + Vector 124 Occ=0.000000D+00 E= 8.791068D-01 Symmetry=b3u + MO Center= 8.0D-11, -1.4D-11, 1.4D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.377085 1 C s 33 -5.377085 2 C s + 57 5.383753 4 C s 75 -5.383753 5 C s + 141 5.377085 8 C s 159 -5.377085 9 C s + 16 -4.616143 1 C px 34 -4.616143 2 C px + 142 -4.616143 8 C px 160 -4.616143 9 C px + + Vector 125 Occ=0.000000D+00 E= 8.808716D-01 Symmetry=b2g + MO Center= 1.5D-14, 2.6D-15, -1.3D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 5.034279 4 C pz 90 -5.034279 5 C pz + 63 -2.442171 4 C pz 81 2.442171 5 C pz + 54 -1.889902 3 C pz 108 1.889902 6 C pz + 126 1.889902 7 C pz 180 -1.889902 10 C pz + 18 -1.080003 1 C pz 36 1.080003 2 C pz + + Vector 126 Occ=0.000000D+00 E= 8.884989D-01 Symmetry=b1g + MO Center= 1.3D-11, -1.3D-10, -5.8D-18, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.764810 4 C py 89 -17.764810 5 C py + 15 -9.055759 1 C s 33 9.055759 2 C s + 141 9.055759 8 C s 159 -9.055759 9 C s + 51 7.854189 3 C s 105 -7.854189 6 C s + 123 7.854189 7 C s 177 -7.854189 10 C s + + Vector 127 Occ=0.000000D+00 E= 8.945129D-01 Symmetry=b2u + MO Center= -1.0D-11, 1.5D-11, 2.3D-17, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.443521 1 C s 33 5.443521 2 C s + 141 -5.443521 8 C s 159 -5.443521 9 C s + 71 3.844990 4 C py 89 3.844990 5 C py + 17 2.554610 1 C py 35 2.554610 2 C py + 143 2.554610 8 C py 161 2.554610 9 C py + + Vector 128 Occ=0.000000D+00 E= 8.962457D-01 Symmetry=b3u + MO Center= -4.0D-11, 1.2D-10, 5.0D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 23.327070 1 C s 33 -23.327070 2 C s + 141 23.327070 8 C s 159 -23.327070 9 C s + 69 20.463812 4 C s 87 -20.463812 5 C s + 17 9.186554 1 C py 35 -9.186554 2 C py + 143 -9.186554 8 C py 161 9.186554 9 C py + + Vector 129 Occ=0.000000D+00 E= 9.031929D-01 Symmetry=b2u + MO Center= -4.2D-12, 4.3D-11, 5.0D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 25.501129 3 C s 105 25.501129 6 C s + 123 -25.501129 7 C s 177 -25.501129 10 C s + 15 -12.776919 1 C s 33 -12.776919 2 C s + 141 12.776919 8 C s 159 12.776919 9 C s + 71 9.223883 4 C py 89 9.223883 5 C py + + Vector 130 Occ=0.000000D+00 E= 9.097030D-01 Symmetry=ag + MO Center= 2.9D-13, 6.0D-13, 1.7D-16, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.546674 3 C s 105 6.546674 6 C s + 123 6.546674 7 C s 177 6.546674 10 C s + 69 -6.513619 4 C s 87 -6.513619 5 C s + 15 -3.419670 1 C s 33 -3.419670 2 C s + 141 -3.419670 8 C s 159 -3.419670 9 C s + + Vector 131 Occ=0.000000D+00 E= 9.156078D-01 Symmetry=b1g + MO Center= 2.2D-13, 2.2D-12, -7.7D-18, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 14.373395 3 C py 107 -14.373395 6 C py + 125 -14.373395 7 C py 179 14.373395 10 C py + 16 -11.234184 1 C px 34 -11.234184 2 C px + 142 11.234184 8 C px 160 11.234184 9 C px + 39 -9.825401 3 C s 93 9.825401 6 C s + + Vector 132 Occ=0.000000D+00 E= 9.387824D-01 Symmetry=b2u + MO Center= -4.1D-12, -3.1D-12, 7.5D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.560325 3 C s 105 11.560325 6 C s + 123 -11.560325 7 C s 177 -11.560325 10 C s + 15 -6.324847 1 C s 33 -6.324847 2 C s + 141 6.324847 8 C s 159 6.324847 9 C s + 71 3.981749 4 C py 89 3.981749 5 C py + + Vector 133 Occ=0.000000D+00 E= 9.841981D-01 Symmetry=b3u + MO Center= -1.6D-12, -4.0D-11, -7.8D-16, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 26.397779 4 C px 88 26.397779 5 C px + 16 -12.783397 1 C px 34 -12.783397 2 C px + 142 -12.783397 8 C px 160 -12.783397 9 C px + 53 12.674411 3 C py 107 -12.674411 6 C py + 125 12.674411 7 C py 179 -12.674411 10 C py + + Vector 134 Occ=0.000000D+00 E= 9.897378D-01 Symmetry=b1g + MO Center= 5.5D-13, 3.7D-11, -6.4D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.326079 4 C py 89 -15.326079 5 C py + 53 13.295222 3 C py 107 -13.295222 6 C py + 125 -13.295222 7 C py 179 13.295222 10 C py + 16 -11.034956 1 C px 34 -11.034956 2 C px + 142 11.034956 8 C px 160 11.034956 9 C px + + Vector 135 Occ=0.000000D+00 E= 1.092435D+00 Symmetry=b3u + MO Center= -2.1D-13, 6.2D-13, -2.7D-18, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 10.131815 4 C px 88 10.131815 5 C px + 53 7.283177 3 C py 107 -7.283177 6 C py + 125 7.283177 7 C py 179 -7.283177 10 C py + 69 -6.577844 4 C s 87 6.577844 5 C s + 57 5.888612 4 C s 75 -5.888612 5 C s + + Vector 136 Occ=0.000000D+00 E= 1.150797D+00 Symmetry=b2u + MO Center= 2.6D-12, -5.3D-12, 1.0D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.884149 3 C s 93 2.884149 6 C s + 111 -2.884149 7 C s 165 -2.884149 10 C s + 71 2.419863 4 C py 89 2.419863 5 C py + 62 2.404894 4 C py 80 2.404894 5 C py + 3 -1.703471 1 C s 21 -1.703471 2 C s + + Vector 137 Occ=0.000000D+00 E= 1.161140D+00 Symmetry=b1g + MO Center= -3.0D-12, 4.8D-13, -4.4D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.000814 3 C py 107 -7.000814 6 C py + 125 -7.000814 7 C py 179 7.000814 10 C py + 71 6.370059 4 C py 89 -6.370059 5 C py + 16 -5.843454 1 C px 34 -5.843454 2 C px + 142 5.843454 8 C px 160 5.843454 9 C px + + Vector 138 Occ=0.000000D+00 E= 1.193510D+00 Symmetry=ag + MO Center= -9.6D-13, 4.6D-12, 8.7D-19, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 9.372227 4 C s 75 9.372227 5 C s + 39 -5.250628 3 C s 93 -5.250628 6 C s + 111 -5.250628 7 C s 165 -5.250628 10 C s + 69 4.781439 4 C s 87 4.781439 5 C s + 51 -3.822200 3 C s 105 -3.822200 6 C s + + Vector 139 Occ=0.000000D+00 E= 1.215079D+00 Symmetry=b3g + MO Center= -2.3D-13, 4.3D-13, -6.3D-17, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.218285 13 H pz 200 0.218285 14 H pz + 205 -0.218285 15 H pz 220 -0.218285 18 H pz + 65 0.195927 4 C d -1 83 0.195927 5 C d -1 + 49 0.193289 3 C d 1 103 -0.193289 6 C d 1 + 121 0.193289 7 C d 1 175 -0.193289 10 C d 1 + + Vector 140 Occ=0.000000D+00 E= 1.260797D+00 Symmetry=b1u + MO Center= -2.3D-13, 1.1D-14, 1.2D-17, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.253990 11 H pz 190 0.253990 12 H pz + 210 0.253990 16 H pz 215 0.253990 17 H pz + 11 -0.229160 1 C d -1 29 -0.229160 2 C d -1 + 137 0.229160 8 C d -1 155 0.229160 9 C d -1 + 67 0.179396 4 C d 1 85 -0.179396 5 C d 1 + + Vector 141 Occ=0.000000D+00 E= 1.292611D+00 Symmetry=b1u + MO Center= -2.0D-14, 4.9D-13, -3.8D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.308037 4 C d 1 85 -0.308037 5 C d 1 + 13 0.260541 1 C d 1 31 -0.260541 2 C d 1 + 139 0.260541 8 C d 1 157 -0.260541 9 C d 1 + 47 0.184291 3 C d -1 101 0.184291 6 C d -1 + 119 -0.184291 7 C d -1 173 -0.184291 10 C d -1 + + Vector 142 Occ=0.000000D+00 E= 1.293130D+00 Symmetry=au + MO Center= 1.5D-13, 5.6D-13, -6.2D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.289798 13 H pz 200 -0.289798 14 H pz + 205 0.289798 15 H pz 220 -0.289798 18 H pz + 49 0.233021 3 C d 1 103 0.233021 6 C d 1 + 121 -0.233021 7 C d 1 175 -0.233021 10 C d 1 + 65 0.160005 4 C d -1 83 -0.160005 5 C d -1 + + Vector 143 Occ=0.000000D+00 E= 1.319573D+00 Symmetry=b3g + MO Center= -2.7D-13, -4.7D-13, 1.2D-16, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.278228 4 C d -1 83 0.278228 5 C d -1 + 47 -0.244278 3 C d -1 101 -0.244278 6 C d -1 + 119 -0.244278 7 C d -1 173 -0.244278 10 C d -1 + 11 0.202817 1 C d -1 29 0.202817 2 C d -1 + 137 0.202817 8 C d -1 155 0.202817 9 C d -1 + + Vector 144 Occ=0.000000D+00 E= 1.323439D+00 Symmetry=ag + MO Center= 2.7D-13, -4.0D-12, -9.1D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.961297 3 C px 97 -2.961297 6 C px + 115 -2.961297 7 C px 169 2.961297 10 C px + 61 -2.488547 4 C px 79 2.488547 5 C px + 51 1.995625 3 C s 105 1.995625 6 C s + 123 1.995625 7 C s 177 1.995625 10 C s + + Vector 145 Occ=0.000000D+00 E= 1.324285D+00 Symmetry=b2g + MO Center= 1.5D-13, -3.7D-13, -1.8D-16, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.623130 4 C pz 90 -0.623130 5 C pz + 185 -0.241849 11 H pz 190 0.241849 12 H pz + 210 -0.241849 16 H pz 215 0.241849 17 H pz + 54 -0.221555 3 C pz 108 0.221555 6 C pz + 126 0.221555 7 C pz 180 -0.221555 10 C pz + + Vector 146 Occ=0.000000D+00 E= 1.333394D+00 Symmetry=b3g + MO Center= 8.0D-14, -9.2D-14, -1.4D-16, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.269731 1 C d 1 31 -0.269731 2 C d 1 + 139 -0.269731 8 C d 1 157 0.269731 9 C d 1 + 185 -0.219518 11 H pz 190 -0.219518 12 H pz + 210 0.219518 16 H pz 215 0.219518 17 H pz + 195 0.207685 13 H pz 200 0.207685 14 H pz + + Vector 147 Occ=0.000000D+00 E= 1.345815D+00 Symmetry=b2u + MO Center= 2.5D-13, 4.5D-12, 1.1D-16, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.890095 3 C s 93 5.890095 6 C s + 111 -5.890095 7 C s 165 -5.890095 10 C s + 62 4.956218 4 C py 80 4.956218 5 C py + 43 4.797865 3 C px 97 -4.797865 6 C px + 115 4.797865 7 C px 169 -4.797865 10 C px + + Vector 148 Occ=0.000000D+00 E= 1.380064D+00 Symmetry=b1u + MO Center= 6.1D-14, -3.6D-13, 1.1D-16, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 -0.298722 13 H pz 200 -0.298722 14 H pz + 205 -0.298722 15 H pz 220 -0.298722 18 H pz + 67 0.276004 4 C d 1 85 -0.276004 5 C d 1 + 45 0.171405 3 C pz 99 0.171405 6 C pz + 117 0.171405 7 C pz 171 0.171405 10 C pz + + Vector 149 Occ=0.000000D+00 E= 1.385377D+00 Symmetry=au + MO Center= 2.7D-13, -1.7D-13, -4.1D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.257234 3 C d -1 65 -0.257824 4 C d -1 + 83 0.257824 5 C d -1 101 -0.257234 6 C d -1 + 119 -0.257234 7 C d -1 173 0.257234 10 C d -1 + 185 -0.232813 11 H pz 190 0.232813 12 H pz + 210 0.232813 16 H pz 215 -0.232813 17 H pz + + Vector 150 Occ=0.000000D+00 E= 1.408824D+00 Symmetry=b1g + MO Center= 8.3D-14, -1.3D-11, 4.4D-16, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.817886 3 C py 107 -5.817886 6 C py + 125 -5.817886 7 C py 179 5.817886 10 C py + 62 -5.727861 4 C py 80 5.727861 5 C py + 16 -4.626965 1 C px 34 -4.626965 2 C px + 142 4.626965 8 C px 160 4.626965 9 C px + + Vector 151 Occ=0.000000D+00 E= 1.421264D+00 Symmetry=b3u + MO Center= 1.5D-12, 1.4D-11, 2.8D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 13.177705 4 C px 79 13.177705 5 C px + 15 10.634170 1 C s 33 -10.634170 2 C s + 69 10.596465 4 C s 87 -10.596465 5 C s + 141 10.634170 8 C s 159 -10.634170 9 C s + 39 6.855319 3 C s 93 -6.855319 6 C s + + Vector 152 Occ=0.000000D+00 E= 1.602377D+00 Symmetry=b3u + MO Center= 4.0D-14, -1.2D-12, 6.9D-18, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 23.506495 4 C s 75 -23.506495 5 C s + 3 -12.976416 1 C s 21 12.976416 2 C s + 129 -12.976416 8 C s 147 12.976416 9 C s + 39 -10.250107 3 C s 93 10.250107 6 C s + 111 10.250107 7 C s 165 -10.250107 10 C s + + Vector 153 Occ=0.000000D+00 E= 1.659195D+00 Symmetry=b1g + MO Center= -5.3D-13, 9.5D-13, -1.3D-18, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 18.675882 3 C s 93 -18.675882 6 C s + 111 18.675882 7 C s 165 -18.675882 10 C s + 62 18.171093 4 C py 80 -18.171093 5 C py + 3 14.509668 1 C s 21 -14.509668 2 C s + 129 -14.509668 8 C s 147 14.509668 9 C s + + Vector 154 Occ=0.000000D+00 E= 1.710377D+00 Symmetry=ag + MO Center= -9.7D-14, 3.5D-13, 6.5D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.889263 4 C s 87 4.889263 5 C s + 51 -2.562722 3 C s 105 -2.562722 6 C s + 123 -2.562722 7 C s 177 -2.562722 10 C s + 70 -0.672321 4 C px 88 0.672321 5 C px + 52 -0.624032 3 C px 53 -0.621392 3 C py + + Vector 155 Occ=0.000000D+00 E= 1.712184D+00 Symmetry=b2g + MO Center= -1.7D-14, -1.1D-13, -1.2D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.283678 4 C pz 81 -1.283678 5 C pz + 45 -0.861458 3 C pz 99 0.861458 6 C pz + 117 0.861458 7 C pz 171 -0.861458 10 C pz + 9 -0.714098 1 C pz 27 0.714098 2 C pz + 135 -0.714098 8 C pz 153 0.714098 9 C pz + + Vector 156 Occ=0.000000D+00 E= 1.721830D+00 Symmetry=b2u + MO Center= -2.2D-13, 9.5D-13, 1.4D-17, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.266281 3 C s 105 1.266281 6 C s + 123 -1.266281 7 C s 177 -1.266281 10 C s + 44 -0.834118 3 C py 98 -0.834118 6 C py + 116 -0.834118 7 C py 170 -0.834118 10 C py + 15 -0.746014 1 C s 33 -0.746014 2 C s + + Vector 157 Occ=0.000000D+00 E= 1.753339D+00 Symmetry=ag + MO Center= 5.9D-14, -5.7D-13, 3.8D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.925861 4 C s 87 1.925861 5 C s + 51 -0.886637 3 C s 105 -0.886637 6 C s + 123 -0.886637 7 C s 177 -0.886637 10 C s + 3 -0.699730 1 C s 21 -0.699730 2 C s + 39 0.698884 3 C s 93 0.698884 6 C s + + Vector 158 Occ=0.000000D+00 E= 1.756785D+00 Symmetry=au + MO Center= 4.7D-14, 4.1D-13, -3.4D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.690432 1 C pz 27 -0.690432 2 C pz + 135 -0.690432 8 C pz 153 0.690432 9 C pz + 18 -0.464789 1 C pz 36 0.464789 2 C pz + 144 0.464789 8 C pz 162 -0.464789 9 C pz + 45 0.448644 3 C pz 99 -0.448644 6 C pz + + Vector 159 Occ=0.000000D+00 E= 1.780813D+00 Symmetry=b1u + MO Center= 3.3D-14, 9.5D-14, -3.8D-18, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.471925 3 C pz 99 0.471925 6 C pz + 117 0.471925 7 C pz 171 0.471925 10 C pz + 63 -0.415924 4 C pz 81 -0.415924 5 C pz + 67 -0.388362 4 C d 1 85 0.388362 5 C d 1 + 195 -0.286522 13 H pz 200 -0.286522 14 H pz + + Vector 160 Occ=0.000000D+00 E= 1.819080D+00 Symmetry=b2g + MO Center= 1.7D-14, -2.7D-13, -1.1D-16, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.671644 4 C pz 90 -0.671644 5 C pz + 63 -0.528639 4 C pz 81 0.528639 5 C pz + 9 -0.360251 1 C pz 27 0.360251 2 C pz + 135 -0.360251 8 C pz 153 0.360251 9 C pz + 47 0.353278 3 C d -1 101 -0.353278 6 C d -1 + + Vector 161 Occ=0.000000D+00 E= 1.820336D+00 Symmetry=b2u + MO Center= -1.8D-12, -2.4D-11, 7.5D-17, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.488023 3 C s 105 3.488023 6 C s + 123 -3.488023 7 C s 177 -3.488023 10 C s + 15 -2.096123 1 C s 33 -2.096123 2 C s + 141 2.096123 8 C s 159 2.096123 9 C s + 71 1.485622 4 C py 89 1.485622 5 C py + + Vector 162 Occ=0.000000D+00 E= 1.822525D+00 Symmetry=b1g + MO Center= -2.7D-12, 4.4D-14, 2.5D-17, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.690890 4 C py 89 -5.690890 5 C py + 39 4.561977 3 C s 93 -4.561977 6 C s + 111 4.561977 7 C s 165 -4.561977 10 C s + 3 4.451482 1 C s 21 -4.451482 2 C s + 129 -4.451482 8 C s 147 4.451482 9 C s + + Vector 163 Occ=0.000000D+00 E= 1.829576D+00 Symmetry=ag + MO Center= 2.5D-14, 2.5D-11, -1.5D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.457239 4 C s 87 9.457239 5 C s + 51 -5.445676 3 C s 105 -5.445676 6 C s + 123 -5.445676 7 C s 177 -5.445676 10 C s + 70 -2.180311 4 C px 88 2.180311 5 C px + 57 1.534397 4 C s 75 1.534397 5 C s + + Vector 164 Occ=0.000000D+00 E= 1.836827D+00 Symmetry=b2u + MO Center= 4.3D-12, 1.0D-12, 9.5D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.603960 1 C s 33 2.603960 2 C s + 141 -2.603960 8 C s 159 -2.603960 9 C s + 51 -2.353891 3 C s 105 -2.353891 6 C s + 123 2.353891 7 C s 177 2.353891 10 C s + 39 2.172420 3 C s 93 2.172420 6 C s + + Vector 165 Occ=0.000000D+00 E= 1.838112D+00 Symmetry=b3g + MO Center= -6.2D-14, -9.0D-14, -1.2D-15, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.403657 4 C d -1 83 0.403657 5 C d -1 + 45 0.368488 3 C pz 99 0.368488 6 C pz + 117 -0.368488 7 C pz 171 -0.368488 10 C pz + 195 -0.357444 13 H pz 200 -0.357444 14 H pz + 205 0.357444 15 H pz 220 0.357444 18 H pz + + Vector 166 Occ=0.000000D+00 E= 1.862284D+00 Symmetry=ag + MO Center= 3.6D-15, -2.4D-12, 5.1D-18, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.728703 3 C s 105 2.728703 6 C s + 123 2.728703 7 C s 177 2.728703 10 C s + 15 -2.376599 1 C s 33 -2.376599 2 C s + 141 -2.376599 8 C s 159 -2.376599 9 C s + 44 0.864785 3 C py 98 0.864785 6 C py + + Vector 167 Occ=0.000000D+00 E= 1.878352D+00 Symmetry=b1g + MO Center= 9.7D-13, 5.2D-14, 8.0D-17, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 6.219659 3 C s 93 -6.219659 6 C s + 111 6.219659 7 C s 165 -6.219659 10 C s + 62 5.832668 4 C py 80 -5.832668 5 C py + 71 4.560521 4 C py 89 -4.560521 5 C py + 15 -2.194530 1 C s 33 2.194530 2 C s + + Vector 168 Occ=0.000000D+00 E= 1.882034D+00 Symmetry=b3u + MO Center= -3.8D-13, 6.2D-13, 7.3D-17, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 8.611501 4 C px 88 8.611501 5 C px + 69 4.361552 4 C s 87 -4.361552 5 C s + 15 4.212943 1 C s 33 -4.212943 2 C s + 141 4.212943 8 C s 159 -4.212943 9 C s + 51 3.725292 3 C s 105 -3.725292 6 C s + + Vector 169 Occ=0.000000D+00 E= 1.884420D+00 Symmetry=b3u + MO Center= 3.8D-15, -1.5D-13, 7.9D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.431718 1 C s 33 -4.431718 2 C s + 141 4.431718 8 C s 159 -4.431718 9 C s + 16 -2.766636 1 C px 34 -2.766636 2 C px + 142 -2.766636 8 C px 160 -2.766636 9 C px + 70 2.712436 4 C px 88 2.712436 5 C px + + Vector 170 Occ=0.000000D+00 E= 1.896848D+00 Symmetry=b2u + MO Center= 1.1D-13, -8.0D-13, 2.3D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.814173 1 C s 21 2.814173 2 C s + 129 -2.814173 8 C s 147 -2.814173 9 C s + 39 -2.193046 3 C s 93 -2.193046 6 C s + 111 2.193046 7 C s 165 2.193046 10 C s + 44 1.745161 3 C py 98 1.745161 6 C py + + Vector 171 Occ=0.000000D+00 E= 1.972560D+00 Symmetry=au + MO Center= -6.6D-13, 6.2D-14, 1.6D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.363021 13 H pz 200 -0.363021 14 H pz + 205 0.363021 15 H pz 220 -0.363021 18 H pz + 49 -0.265861 3 C d 1 103 -0.265861 6 C d 1 + 121 0.265861 7 C d 1 175 0.265861 10 C d 1 + 65 -0.255552 4 C d -1 83 0.255552 5 C d -1 + + Vector 172 Occ=0.000000D+00 E= 1.983222D+00 Symmetry=b3g + MO Center= 6.4D-13, 1.2D-11, 1.1D-16, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.408104 11 H pz 190 0.408104 12 H pz + 210 -0.408104 16 H pz 215 -0.408104 17 H pz + 11 0.270058 1 C d -1 29 0.270058 2 C d -1 + 137 0.270058 8 C d -1 155 0.270058 9 C d -1 + 13 0.220372 1 C d 1 31 -0.220372 2 C d 1 + + Vector 173 Occ=0.000000D+00 E= 1.985458D+00 Symmetry=b1u + MO Center= -1.2D-13, -1.2D-11, -1.2D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.395338 11 H pz 190 0.395338 12 H pz + 210 0.395338 16 H pz 215 0.395338 17 H pz + 11 0.288443 1 C d -1 29 0.288443 2 C d -1 + 137 -0.288443 8 C d -1 155 -0.288443 9 C d -1 + 195 0.225670 13 H pz 200 0.225670 14 H pz + + Vector 174 Occ=0.000000D+00 E= 1.994367D+00 Symmetry=ag + MO Center= -2.0D-13, -2.5D-15, 2.8D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.647386 4 C s 75 4.647386 5 C s + 69 -2.991151 4 C s 87 -2.991151 5 C s + 61 -2.623165 4 C px 79 2.623165 5 C px + 44 -2.217181 3 C py 98 -2.217181 6 C py + 116 2.217181 7 C py 170 2.217181 10 C py + + Vector 175 Occ=0.000000D+00 E= 2.001538D+00 Symmetry=b3u + MO Center= -8.1D-14, -5.2D-14, -6.9D-18, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.671322 1 C s 33 -7.671322 2 C s + 69 7.698764 4 C s 87 -7.698764 5 C s + 141 7.671322 8 C s 159 -7.671322 9 C s + 57 -3.342404 4 C s 75 3.342404 5 C s + 17 2.873339 1 C py 35 -2.873339 2 C py + + Vector 176 Occ=0.000000D+00 E= 2.057977D+00 Symmetry=ag + MO Center= 8.7D-13, 5.4D-13, 6.8D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.834431 4 C s 87 9.834431 5 C s + 51 -8.082883 3 C s 105 -8.082883 6 C s + 123 -8.082883 7 C s 177 -8.082883 10 C s + 15 3.160040 1 C s 33 3.160040 2 C s + 141 3.160040 8 C s 159 3.160040 9 C s + + Vector 177 Occ=0.000000D+00 E= 2.077701D+00 Symmetry=b2g + MO Center= -1.8D-14, -7.2D-14, 1.1D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.938540 4 C pz 90 -0.938540 5 C pz + 49 -0.387098 3 C d 1 103 -0.387098 6 C d 1 + 121 -0.387098 7 C d 1 175 -0.387098 10 C d 1 + 195 0.350645 13 H pz 200 -0.350645 14 H pz + 205 -0.350645 15 H pz 220 0.350645 18 H pz + + Vector 178 Occ=0.000000D+00 E= 2.114646D+00 Symmetry=b2u + MO Center= 3.8D-13, 1.5D-13, 3.7D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.989324 3 C s 105 10.989324 6 C s + 123 -10.989324 7 C s 177 -10.989324 10 C s + 15 -5.679927 1 C s 33 -5.679927 2 C s + 141 5.679927 8 C s 159 5.679927 9 C s + 71 4.454137 4 C py 89 4.454137 5 C py + + Vector 179 Occ=0.000000D+00 E= 2.150640D+00 Symmetry=b1g + MO Center= -2.1D-12, -5.3D-12, 3.5D-18, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 5.951690 4 C py 80 -5.951690 5 C py + 71 4.789744 4 C py 89 -4.789744 5 C py + 44 3.467363 3 C py 51 3.454760 3 C s + 98 -3.467363 6 C py 105 -3.454760 6 C s + 116 -3.467363 7 C py 123 3.454760 7 C s + + Vector 180 Occ=0.000000D+00 E= 2.178416D+00 Symmetry=b3u + MO Center= -1.0D-13, 5.8D-12, 1.9D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 16.613069 4 C px 88 16.613069 5 C px + 53 9.088246 3 C py 107 -9.088246 6 C py + 125 9.088246 7 C py 179 -9.088246 10 C py + 16 -8.678019 1 C px 34 -8.678019 2 C px + 142 -8.678019 8 C px 160 -8.678019 9 C px + + Vector 181 Occ=0.000000D+00 E= 2.187359D+00 Symmetry=b1g + MO Center= -1.2D-11, 2.5D-12, 1.8D-18, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.016674 3 C py 107 -6.016674 6 C py + 125 -6.016674 7 C py 179 6.016674 10 C py + 16 -4.438993 1 C px 34 -4.438993 2 C px + 142 4.438993 8 C px 160 4.438993 9 C px + 71 2.321748 4 C py 89 -2.321748 5 C py + + Vector 182 Occ=0.000000D+00 E= 2.188389D+00 Symmetry=b2u + MO Center= 1.3D-11, -2.2D-14, 2.5D-18, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.538437 3 C s 105 5.538437 6 C s + 123 -5.538437 7 C s 177 -5.538437 10 C s + 15 -3.530910 1 C s 33 -3.530910 2 C s + 141 3.530910 8 C s 159 3.530910 9 C s + 52 2.358121 3 C px 106 -2.358121 6 C px + + Vector 183 Occ=0.000000D+00 E= 2.204244D+00 Symmetry=b1u + MO Center= 9.2D-14, 6.8D-14, 4.3D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.353714 3 C d 1 103 0.353714 6 C d 1 + 121 0.353714 7 C d 1 175 -0.353714 10 C d 1 + 47 0.321751 3 C d -1 101 0.321751 6 C d -1 + 119 -0.321751 7 C d -1 173 -0.321751 10 C d -1 + 195 0.251356 13 H pz 200 0.251356 14 H pz + + Vector 184 Occ=0.000000D+00 E= 2.204412D+00 Symmetry=ag + MO Center= 1.0D-12, 1.8D-13, -4.3D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.271674 4 C s 75 4.271674 5 C s + 3 -1.785147 1 C s 21 -1.785147 2 C s + 44 -1.783652 3 C py 98 -1.783652 6 C py + 116 1.783652 7 C py 129 -1.785147 8 C s + 147 -1.785147 9 C s 170 1.783652 10 C py + + Vector 185 Occ=0.000000D+00 E= 2.205088D+00 Symmetry=b3u + MO Center= -8.1D-13, -4.2D-12, 9.7D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 2.850074 4 C s 75 -2.850074 5 C s + 61 2.417460 4 C px 79 2.417460 5 C px + 3 -2.169034 1 C s 21 2.169034 2 C s + 129 -2.169034 8 C s 147 2.169034 9 C s + 69 -2.147529 4 C s 87 2.147529 5 C s + + Vector 186 Occ=0.000000D+00 E= 2.263277D+00 Symmetry=b1g + MO Center= -4.9D-13, 5.1D-13, 1.2D-17, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 12.237562 4 C py 89 -12.237562 5 C py + 53 8.321658 3 C py 107 -8.321658 6 C py + 125 -8.321658 7 C py 179 8.321658 10 C py + 16 -7.292492 1 C px 34 -7.292492 2 C px + 142 7.292492 8 C px 160 7.292492 9 C px + + Vector 187 Occ=0.000000D+00 E= 2.270078D+00 Symmetry=b2u + MO Center= 5.2D-14, 8.5D-14, 2.7D-18, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.652891 3 C s 105 2.652891 6 C s + 123 -2.652891 7 C s 177 -2.652891 10 C s + 62 2.220513 4 C py 80 2.220513 5 C py + 3 2.164291 1 C s 21 2.164291 2 C s + 129 -2.164291 8 C s 147 -2.164291 9 C s + + Vector 188 Occ=0.000000D+00 E= 2.279871D+00 Symmetry=b2g + MO Center= -1.8D-14, 1.5D-13, -7.3D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.647455 4 C d 1 85 0.647455 5 C d 1 + 72 0.549545 4 C pz 90 -0.549545 5 C pz + 13 0.288298 1 C d 1 31 0.288298 2 C d 1 + 139 0.288298 8 C d 1 157 0.288298 9 C d 1 + 11 -0.246513 1 C d -1 29 0.246513 2 C d -1 + + Vector 189 Occ=0.000000D+00 E= 2.320162D+00 Symmetry=b3g + MO Center= 3.4D-14, 5.1D-13, 1.3D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.442605 3 C d -1 101 0.442605 6 C d -1 + 119 0.442605 7 C d -1 173 0.442605 10 C d -1 + 11 0.334922 1 C d -1 29 0.334922 2 C d -1 + 137 0.334922 8 C d -1 155 0.334922 9 C d -1 + 65 0.262132 4 C d -1 83 0.262132 5 C d -1 + + Vector 190 Occ=0.000000D+00 E= 2.322875D+00 Symmetry=au + MO Center= -9.8D-14, -9.0D-15, 2.6D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.470519 1 C d 1 31 0.470519 2 C d 1 + 139 -0.470519 8 C d 1 157 -0.470519 9 C d 1 + 65 -0.395482 4 C d -1 83 0.395482 5 C d -1 + 185 0.195276 11 H pz 190 -0.195276 12 H pz + 210 -0.195276 16 H pz 215 0.195276 17 H pz + + Vector 191 Occ=0.000000D+00 E= 2.385300D+00 Symmetry=b3u + MO Center= -2.0D-14, 8.1D-12, -6.8D-19, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.690855 4 C s 87 -7.690855 5 C s + 15 7.422084 1 C s 33 -7.422084 2 C s + 141 7.422084 8 C s 159 -7.422084 9 C s + 61 6.970953 4 C px 79 6.970953 5 C px + 39 3.769643 3 C s 93 -3.769643 6 C s + + Vector 192 Occ=0.000000D+00 E= 2.393943D+00 Symmetry=b1u + MO Center= -5.4D-14, -3.8D-13, 3.8D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.379203 3 C d -1 101 0.379203 6 C d -1 + 119 -0.379203 7 C d -1 173 -0.379203 10 C d -1 + 11 0.347466 1 C d -1 29 0.347466 2 C d -1 + 137 -0.347466 8 C d -1 155 -0.347466 9 C d -1 + 49 0.294922 3 C d 1 103 -0.294922 6 C d 1 + + Vector 193 Occ=0.000000D+00 E= 2.414622D+00 Symmetry=b1g + MO Center= -1.1D-13, -8.0D-12, 2.4D-18, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.578041 3 C py 107 -2.578041 6 C py + 125 -2.578041 7 C py 179 2.578041 10 C py + 71 2.115233 4 C py 89 -2.115233 5 C py + 16 -1.425872 1 C px 34 -1.425872 2 C px + 142 1.425872 8 C px 160 1.425872 9 C px + + Vector 194 Occ=0.000000D+00 E= 2.426140D+00 Symmetry=ag + MO Center= 8.3D-14, -3.3D-13, -4.9D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -4.270127 4 C s 87 -4.270127 5 C s + 51 3.898076 3 C s 105 3.898076 6 C s + 123 3.898076 7 C s 177 3.898076 10 C s + 57 -2.577363 4 C s 75 -2.577363 5 C s + 15 -1.760964 1 C s 33 -1.760964 2 C s + + Vector 195 Occ=0.000000D+00 E= 2.428620D+00 Symmetry=b3g + MO Center= -6.3D-14, -2.2D-13, 3.4D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.457479 4 C d -1 83 -0.457479 5 C d -1 + 49 0.437330 3 C d 1 103 -0.437330 6 C d 1 + 121 0.437330 7 C d 1 175 -0.437330 10 C d 1 + 195 -0.229399 13 H pz 200 -0.229399 14 H pz + 205 0.229399 15 H pz 220 0.229399 18 H pz + + Vector 196 Occ=0.000000D+00 E= 2.480153D+00 Symmetry=b2g + MO Center= 6.7D-14, 1.7D-13, -7.0D-18, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.427178 1 C d 1 31 0.427178 2 C d 1 + 139 0.427178 8 C d 1 157 0.427178 9 C d 1 + 72 0.419342 4 C pz 90 -0.419342 5 C pz + 11 0.310670 1 C d -1 29 -0.310670 2 C d -1 + 137 -0.310670 8 C d -1 155 0.310670 9 C d -1 + + Vector 197 Occ=0.000000D+00 E= 2.532991D+00 Symmetry=au + MO Center= 1.2D-13, -8.6D-14, 1.2D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.468141 1 C d -1 29 -0.468141 2 C d -1 + 137 0.468141 8 C d -1 155 -0.468141 9 C d -1 + 49 -0.302458 3 C d 1 103 -0.302458 6 C d 1 + 121 0.302458 7 C d 1 175 0.302458 10 C d 1 + 47 -0.260465 3 C d -1 101 0.260465 6 C d -1 + + Vector 198 Occ=0.000000D+00 E= 2.575432D+00 Symmetry=b3u + MO Center= -2.8D-13, 1.2D-14, 1.2D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 7.986178 4 C s 75 -7.986178 5 C s + 15 -5.635857 1 C s 33 5.635857 2 C s + 141 -5.635857 8 C s 159 5.635857 9 C s + 69 -4.572213 4 C s 87 4.572213 5 C s + 61 3.575538 4 C px 79 3.575538 5 C px + + Vector 199 Occ=0.000000D+00 E= 2.631616D+00 Symmetry=b2u + MO Center= -3.9D-14, 2.2D-14, -5.2D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 3.472801 3 C s 93 3.472801 6 C s + 111 -3.472801 7 C s 165 -3.472801 10 C s + 51 -2.215675 3 C s 105 -2.215675 6 C s + 123 2.215675 7 C s 177 2.215675 10 C s + 62 1.965689 4 C py 80 1.965689 5 C py + + Vector 200 Occ=0.000000D+00 E= 2.644136D+00 Symmetry=b1g + MO Center= -3.8D-15, 3.7D-14, 1.1D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.187769 1 C s 21 -3.187769 2 C s + 129 -3.187769 8 C s 147 3.187769 9 C s + 71 1.926810 4 C py 89 -1.926810 5 C py + 15 -1.899508 1 C s 33 1.899508 2 C s + 141 1.899508 8 C s 159 -1.899508 9 C s + + Vector 201 Occ=0.000000D+00 E= 2.658319D+00 Symmetry=au + MO Center= 5.0D-14, 1.8D-14, -1.6D-17, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.523833 4 C d -1 83 -0.523833 5 C d -1 + 13 0.346552 1 C d 1 31 0.346552 2 C d 1 + 139 -0.346552 8 C d 1 157 -0.346552 9 C d 1 + 47 0.323557 3 C d -1 101 -0.323557 6 C d -1 + 119 -0.323557 7 C d -1 173 0.323557 10 C d -1 + + Vector 202 Occ=0.000000D+00 E= 2.679534D+00 Symmetry=ag + MO Center= 3.1D-14, 3.1D-14, -3.5D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 3.912780 4 C s 75 3.912780 5 C s + 39 -3.345206 3 C s 93 -3.345206 6 C s + 111 -3.345206 7 C s 165 -3.345206 10 C s + 51 1.598554 3 C s 105 1.598554 6 C s + 123 1.598554 7 C s 177 1.598554 10 C s + + Vector 203 Occ=0.000000D+00 E= 2.695130D+00 Symmetry=b2g + MO Center= 5.9D-14, -2.9D-13, 1.9D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.518304 4 C d 1 85 0.518304 5 C d 1 + 47 -0.382564 3 C d -1 101 0.382564 6 C d -1 + 119 -0.382564 7 C d -1 173 0.382564 10 C d -1 + 11 0.290204 1 C d -1 29 -0.290204 2 C d -1 + 137 -0.290204 8 C d -1 155 0.290204 9 C d -1 + + Vector 204 Occ=0.000000D+00 E= 2.759387D+00 Symmetry=b2u + MO Center= 1.7D-13, -1.1D-14, -5.7D-18, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.398224 3 C s 105 3.398224 6 C s + 123 -3.398224 7 C s 177 -3.398224 10 C s + 71 1.345066 4 C py 89 1.345066 5 C py + 52 1.180268 3 C px 106 -1.180268 6 C px + 124 1.180268 7 C px 178 -1.180268 10 C px + + Vector 205 Occ=0.000000D+00 E= 2.784891D+00 Symmetry=ag + MO Center= 9.6D-14, 8.5D-13, -8.3D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.660587 4 C s 87 1.660587 5 C s + 51 -1.314439 3 C s 105 -1.314439 6 C s + 123 -1.314439 7 C s 177 -1.314439 10 C s + 3 -0.814729 1 C s 21 -0.814729 2 C s + 129 -0.814729 8 C s 147 -0.814729 9 C s + + Vector 206 Occ=0.000000D+00 E= 2.801749D+00 Symmetry=b2u + MO Center= 3.1D-13, -8.2D-13, -1.0D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.466565 4 C py 89 1.466565 5 C py + 15 1.168784 1 C s 33 1.168784 2 C s + 141 -1.168784 8 C s 159 -1.168784 9 C s + 182 0.822543 11 H s 187 0.822543 12 H s + 207 -0.822543 16 H s 212 -0.822543 17 H s + + Vector 207 Occ=0.000000D+00 E= 2.812607D+00 Symmetry=b3u + MO Center= -2.7D-13, -6.5D-14, -1.0D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.846896 4 C px 79 2.846896 5 C px + 15 -1.628670 1 C s 33 1.628670 2 C s + 141 -1.628670 8 C s 159 1.628670 9 C s + 3 1.313017 1 C s 21 -1.313017 2 C s + 129 1.313017 8 C s 147 -1.313017 9 C s + + Vector 208 Occ=0.000000D+00 E= 2.828794D+00 Symmetry=b1g + MO Center= -2.3D-13, 2.0D-12, -7.7D-18, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.417922 3 C py 107 -4.417922 6 C py + 125 -4.417922 7 C py 179 4.417922 10 C py + 16 -3.549286 1 C px 34 -3.549286 2 C px + 142 3.549286 8 C px 160 3.549286 9 C px + 71 3.487946 4 C py 89 -3.487946 5 C py + + Vector 209 Occ=0.000000D+00 E= 2.914790D+00 Symmetry=b3u + MO Center= -5.4D-14, -2.0D-12, -7.9D-18, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.065522 4 C s 75 -6.065522 5 C s + 39 -4.625900 3 C s 93 4.625900 6 C s + 111 4.625900 7 C s 165 -4.625900 10 C s + 3 -4.068715 1 C s 21 4.068715 2 C s + 129 -4.068715 8 C s 147 4.068715 9 C s + + Vector 210 Occ=0.000000D+00 E= 2.923631D+00 Symmetry=ag + MO Center= -5.4D-14, 6.5D-14, -1.1D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.779483 1 C s 33 1.779483 2 C s + 141 1.779483 8 C s 159 1.779483 9 C s + 51 -1.379014 3 C s 105 -1.379014 6 C s + 123 -1.379014 7 C s 177 -1.379014 10 C s + 70 0.785693 4 C px 88 -0.785693 5 C px + + Vector 211 Occ=0.000000D+00 E= 2.950491D+00 Symmetry=b3u + MO Center= 2.4D-14, 4.8D-13, -3.4D-17, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.633744 1 C s 33 -4.633744 2 C s + 141 4.633744 8 C s 159 -4.633744 9 C s + 61 4.500471 4 C px 79 4.500471 5 C px + 69 3.579039 4 C s 87 -3.579039 5 C s + 57 3.396935 4 C s 75 -3.396935 5 C s + + Vector 212 Occ=0.000000D+00 E= 3.015467D+00 Symmetry=b1g + MO Center= 1.7D-14, 4.1D-14, -3.1D-18, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 2.303725 4 C py 80 -2.303725 5 C py + 53 -2.060661 3 C py 107 2.060661 6 C py + 125 2.060661 7 C py 179 -2.060661 10 C py + 39 1.724153 3 C s 93 -1.724153 6 C s + 111 1.724153 7 C s 165 -1.724153 10 C s + + Vector 213 Occ=0.000000D+00 E= 3.106611D+00 Symmetry=b1g + MO Center= -1.1D-14, -2.7D-13, 4.4D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.243719 1 C px 34 1.243719 2 C px + 142 -1.243719 8 C px 160 -1.243719 9 C px + 53 -1.226365 3 C py 107 1.226365 6 C py + 125 1.226365 7 C py 179 -1.226365 10 C py + 51 0.918427 3 C s 105 -0.918427 6 C s + + Vector 214 Occ=0.000000D+00 E= 3.147055D+00 Symmetry=b2u + MO Center= -1.6D-13, 2.0D-12, -2.1D-18, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.988976 3 C s 105 3.988976 6 C s + 123 -3.988976 7 C s 177 -3.988976 10 C s + 15 -2.386874 1 C s 33 -2.386874 2 C s + 141 2.386874 8 C s 159 2.386874 9 C s + 52 1.529597 3 C px 106 -1.529597 6 C px + + Vector 215 Occ=0.000000D+00 E= 3.171880D+00 Symmetry=ag + MO Center= 4.7D-14, -2.0D-12, -7.1D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.556841 4 C s 87 -2.556841 5 C s + 51 2.457432 3 C s 105 2.457432 6 C s + 123 2.457432 7 C s 177 2.457432 10 C s + 15 -1.181587 1 C s 33 -1.181587 2 C s + 141 -1.181587 8 C s 159 -1.181587 9 C s + + Vector 216 Occ=0.000000D+00 E= 3.265828D+00 Symmetry=b3u + MO Center= 1.4D-14, -2.5D-14, -4.4D-19, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.607530 1 C s 33 -2.607530 2 C s + 141 2.607530 8 C s 159 -2.607530 9 C s + 69 2.364871 4 C s 87 -2.364871 5 C s + 61 -1.584697 4 C px 79 -1.584697 5 C px + 57 -1.200042 4 C s 75 1.200042 5 C s + + Vector 217 Occ=0.000000D+00 E= 3.556796D+00 Symmetry=b3u + MO Center= 1.3D-14, 1.2D-13, 1.2D-18, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -2.439153 4 C s 75 2.439153 5 C s + 15 2.388874 1 C s 33 -2.388874 2 C s + 141 2.388874 8 C s 159 -2.388874 9 C s + 69 2.349188 4 C s 87 -2.349188 5 C s + 3 1.379211 1 C s 21 -1.379211 2 C s + + Vector 218 Occ=0.000000D+00 E= 3.674348D+00 Symmetry=b1g + MO Center= 1.5D-14, -1.8D-13, 1.2D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.175140 3 C s 93 -2.175140 6 C s + 111 2.175140 7 C s 165 -2.175140 10 C s + 3 1.980839 1 C s 21 -1.980839 2 C s + 129 -1.980839 8 C s 147 1.980839 9 C s + 62 1.878989 4 C py 80 -1.878989 5 C py + + + center of mass + -------------- + x = -0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 1465.336742053700 -0.000000000000 0.000000000000 + -0.000000000000 578.827783245089 0.000000000000 + 0.000000000000 0.000000000000 2044.164525298789 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -38.489405 -191.494399 -191.494399 344.499392 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -38.308003 -431.415895 -431.415895 824.523787 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -48.303908 -24.151954 -24.151954 0.000000 + + Line search: + step= 1.00 grad=-1.5D-04 hess= 7.1D-05 energy= -385.445324 mode=accept + new step= 1.00 predicted energy= -385.445324 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.70960758 -2.43110951 0.00000000 + 2 C 6.0000 -0.70960758 -2.43110951 0.00000000 + 3 C 6.0000 -1.40236418 -1.24487551 0.00000000 + 4 C 6.0000 -0.71246590 0.00000000 0.00000000 + 5 C 6.0000 0.71246590 0.00000000 0.00000000 + 6 C 6.0000 1.40236418 -1.24487551 0.00000000 + 7 C 6.0000 1.40236418 1.24487551 0.00000000 + 8 C 6.0000 0.70960758 2.43110951 0.00000000 + 9 C 6.0000 -0.70960758 2.43110951 0.00000000 + 10 C 6.0000 -1.40236418 1.24487551 0.00000000 + 11 H 1.0000 1.24653087 -3.38035687 0.00000000 + 12 H 1.0000 -1.24653087 -3.38035687 0.00000000 + 13 H 1.0000 -2.49394182 -1.23922919 0.00000000 + 14 H 1.0000 2.49394182 -1.23922919 0.00000000 + 15 H 1.0000 2.49394182 1.23922919 0.00000000 + 16 H 1.0000 1.24653087 3.38035687 0.00000000 + 17 H 1.0000 -1.24653087 3.38035687 0.00000000 + 18 H 1.0000 -2.49394182 1.23922919 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 457.2983663154 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 5 + + Symmetry unique atoms + + 1 3 4 11 13 + + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + + The DFT is already converged + + Total DFT energy = -385.445324420253 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + naphthalene in ma-SVP basis set + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.340964 -4.594131 0.000000 0.000653 0.000088 0.000000 + 2 C -1.340964 -4.594131 0.000000 -0.000653 0.000088 0.000000 + 3 C -2.650084 -2.352474 0.000000 -0.000341 -0.000413 0.000000 + 4 C -1.346365 0.000000 0.000000 0.000637 0.000000 0.000000 + 5 C 1.346365 0.000000 0.000000 -0.000637 0.000000 0.000000 + 6 C 2.650084 -2.352474 0.000000 0.000341 -0.000413 0.000000 + 7 C 2.650084 2.352474 0.000000 0.000341 0.000413 -0.000000 + 8 C 1.340964 4.594131 0.000000 0.000653 -0.000088 0.000000 + 9 C -1.340964 4.594131 0.000000 -0.000653 -0.000088 0.000000 + 10 C -2.650084 2.352474 0.000000 -0.000341 0.000413 0.000000 + 11 H 2.355602 -6.387948 0.000000 -0.000229 -0.000044 0.000000 + 12 H -2.355602 -6.387948 0.000000 0.000229 -0.000044 0.000000 + 13 H -4.712867 -2.341804 0.000000 0.000092 0.000100 0.000000 + 14 H 4.712867 -2.341804 0.000000 -0.000092 0.000100 0.000000 + 15 H 4.712867 2.341804 0.000000 -0.000092 -0.000100 0.000000 + 16 H 2.355602 6.387948 0.000000 -0.000229 0.000044 0.000000 + 17 H -2.355602 6.387948 0.000000 0.000229 0.000044 0.000000 + 18 H -4.712867 2.341804 0.000000 0.000092 -0.000100 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 1.78 | + ---------------------------------------- + | WALL | 0.00 | 1.78 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -385.44532442 -8.3D-05 0.00040 0.00011 0.00398 0.00932 27.9 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.41922 0.00040 + 2 Stretch 1 6 1.37370 -0.00005 + 3 Stretch 1 11 1.09058 -0.00007 + 4 Stretch 2 3 1.37370 -0.00005 + 5 Stretch 2 12 1.09058 -0.00007 + 6 Stretch 3 4 1.42326 0.00037 + 7 Stretch 3 13 1.09159 -0.00009 + 8 Stretch 4 5 1.42493 -0.00010 + 9 Stretch 4 10 1.42326 0.00037 + 10 Stretch 5 6 1.42326 0.00037 + 11 Stretch 5 7 1.42326 0.00037 + 12 Stretch 6 14 1.09159 -0.00009 + 13 Stretch 7 8 1.37370 -0.00005 + 14 Stretch 7 15 1.09159 -0.00009 + 15 Stretch 8 9 1.41922 0.00040 + 16 Stretch 8 16 1.09058 -0.00007 + 17 Stretch 9 10 1.37370 -0.00005 + 18 Stretch 9 17 1.09058 -0.00007 + 19 Stretch 10 18 1.09159 -0.00009 + 20 Bend 1 2 3 120.28478 0.00000 + 21 Bend 1 2 12 119.49383 -0.00012 + 22 Bend 1 6 5 120.72041 -0.00005 + 23 Bend 1 6 14 120.58115 0.00008 + 24 Bend 2 1 6 120.28478 0.00000 + 25 Bend 2 1 11 119.49383 -0.00012 + 26 Bend 2 3 4 120.72041 -0.00005 + 27 Bend 2 3 13 120.58115 0.00008 + 28 Bend 3 2 12 120.22139 0.00012 + 29 Bend 3 4 5 118.99481 0.00004 + 30 Bend 3 4 10 122.01039 -0.00009 + 31 Bend 4 3 13 118.69844 -0.00003 + 32 Bend 4 5 6 118.99481 0.00004 + 33 Bend 4 5 7 118.99481 0.00004 + 34 Bend 4 10 9 120.72041 -0.00005 + 35 Bend 4 10 18 118.69844 -0.00003 + 36 Bend 5 4 10 118.99481 0.00004 + 37 Bend 5 6 14 118.69844 -0.00003 + 38 Bend 5 7 8 120.72041 -0.00005 + 39 Bend 5 7 15 118.69844 -0.00003 + 40 Bend 6 1 11 120.22139 0.00012 + 41 Bend 6 5 7 122.01039 -0.00009 + 42 Bend 7 8 9 120.28478 0.00000 + 43 Bend 7 8 16 120.22139 0.00012 + 44 Bend 8 7 15 120.58115 0.00008 + 45 Bend 8 9 10 120.28478 0.00000 + 46 Bend 8 9 17 119.49383 -0.00012 + 47 Bend 9 8 16 119.49383 -0.00012 + 48 Bend 9 10 18 120.58115 0.00008 + 49 Bend 10 9 17 120.22139 0.00012 + 50 Torsion 1 2 3 4 0.00000 0.00000 + 51 Torsion 1 2 3 13 180.00000 0.00000 + 52 Torsion 1 6 5 4 0.00000 0.00000 + 53 Torsion 1 6 5 7 180.00000 0.00000 + 54 Torsion 2 1 6 5 0.00000 0.00000 + 55 Torsion 2 1 6 14 180.00000 0.00000 + 56 Torsion 2 3 4 5 0.00000 0.00000 + 57 Torsion 2 3 4 10 180.00000 0.00000 + 58 Torsion 3 2 1 6 0.00000 -0.00000 + 59 Torsion 3 2 1 11 180.00000 -0.00000 + 60 Torsion 3 4 5 6 0.00000 -0.00000 + 61 Torsion 3 4 5 7 180.00000 -0.00000 + 62 Torsion 3 4 10 9 180.00000 -0.00000 + 63 Torsion 3 4 10 18 0.00000 0.00000 + 64 Torsion 4 3 2 12 180.00000 0.00000 + 65 Torsion 4 5 6 14 180.00000 0.00000 + 66 Torsion 4 5 7 8 0.00000 0.00000 + 67 Torsion 4 5 7 15 180.00000 -0.00000 + 68 Torsion 4 10 9 8 0.00000 0.00000 + 69 Torsion 4 10 9 17 180.00000 0.00000 + 70 Torsion 5 4 3 13 180.00000 0.00000 + 71 Torsion 5 4 10 9 0.00000 -0.00000 + 72 Torsion 5 4 10 18 180.00000 0.00000 + 73 Torsion 5 6 1 11 180.00000 -0.00000 + 74 Torsion 5 7 8 9 0.00000 -0.00000 + 75 Torsion 5 7 8 16 180.00000 -0.00000 + 76 Torsion 6 1 2 12 180.00000 -0.00000 + 77 Torsion 6 5 4 10 180.00000 -0.00000 + 78 Torsion 6 5 7 8 180.00000 0.00000 + 79 Torsion 6 5 7 15 0.00000 -0.00000 + 80 Torsion 7 5 4 10 -0.00000 -0.00000 + 81 Torsion 7 5 6 14 0.00000 0.00000 + 82 Torsion 7 8 9 10 0.00000 -0.00000 + 83 Torsion 7 8 9 17 180.00000 -0.00000 + 84 Torsion 8 9 10 18 180.00000 0.00000 + 85 Torsion 9 8 7 15 180.00000 0.00000 + 86 Torsion 10 4 3 13 0.00000 0.00000 + 87 Torsion 10 9 8 16 180.00000 0.00000 + 88 Torsion 11 1 2 12 0.00000 -0.00000 + 89 Torsion 11 1 6 14 0.00000 -0.00000 + 90 Torsion 12 2 3 13 0.00000 0.00000 + 91 Torsion 15 7 8 16 0.00000 0.00000 + 92 Torsion 16 8 9 17 -0.00000 0.00000 + 93 Torsion 17 9 10 18 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + WARNING : Found 2 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 2.40755E-06 + Largest S eigenvalue : 3.84289E-06 + + + !! The overlap matrix has 2 vectors deemed linearly dependent with + eigenvalues: + 2.41D-06 3.84D-06 + + + Loading old vectors from job with title : + +naphthalene in ma-SVP basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b3u 3 b2u 4 ag 5 b1g + 6 b3u 7 b2u 8 ag 9 b1g 10 b3u + 11 ag 12 b2u 13 b3u 14 ag 15 b1g + 16 b2u 17 b3u 18 ag 19 b2u 20 b1g + 21 ag 22 b3u 23 ag 24 b1g 25 b2u + 26 b1u 27 b3u 28 b2u 29 b1g 30 b3g + 31 ag 32 b2g 33 b1u 34 au 35 b3g + 36 b2g 37 ag 38 b2u 39 b3u 40 b1u + 41 b1g 42 ag 43 ag 44 b3u + + Time after variat. SCF: 28.2 + Time prior to 1st pass: 28.2 + + Grid_pts file = ./dft_napht_masvp.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 242 + Stack Space remaining (MW): 26.21 26212740 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -385.4453269574 -8.43D+02 8.08D-05 9.12D-06 29.1 + d= 0,ls=0.0,diis 2 -385.4453281298 -1.17D-06 9.16D-06 3.62D-07 30.1 + d= 0,ls=0.0,diis 3 -385.4453281734 -4.36D-08 3.50D-06 1.99D-07 31.0 + + + Total DFT energy = -385.445328173379 + One electron energy = -1424.319828132069 + Coulomb energy = 638.465815735715 + Exchange-Corr. energy = -56.942254193675 + Nuclear repulsion energy = 457.350938416651 + + Numeric. integr. density = 67.999984165632 + + Total iterative time = 2.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 1.0 1.0 + b1g 6.0 6.0 + b1u 2.0 2.0 + b2g 1.0 1.0 + b2u 7.0 7.0 + b3g 1.0 1.0 + b3u 7.0 7.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.056956D+01 Symmetry=ag + MO Center= -4.0D-16, -5.4D-18, 7.4D-37, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697889 4 C s 73 0.697889 5 C s + 69 -0.120797 4 C s 87 -0.120797 5 C s + 51 0.059396 3 C s 105 0.059396 6 C s + 123 0.059396 7 C s 177 0.059396 10 C s + 37 0.035144 3 C s 91 0.035144 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.056896D+01 Symmetry=b3u + MO Center= 1.7D-13, 1.6D-13, 4.5D-21, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697171 4 C s 73 -0.697171 5 C s + 70 -0.056357 4 C px 88 -0.056357 5 C px + 37 0.039212 3 C s 91 -0.039212 6 C s + 109 -0.039212 7 C s 163 0.039212 10 C s + 56 0.032403 4 C s 74 -0.032403 5 C s + + Vector 3 Occ=2.000000D+00 E=-1.056410D+01 Symmetry=b2u + MO Center= 1.2D-11, 3.5D-11, 2.7D-19, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.392855 3 C s 91 0.392855 6 C s + 109 -0.392855 7 C s 163 -0.392855 10 C s + 1 0.300683 1 C s 19 0.300683 2 C s + 127 -0.300683 8 C s 145 -0.300683 9 C s + 51 -0.063562 3 C s 105 -0.063562 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.056406D+01 Symmetry=ag + MO Center= -1.1D-10, -3.3D-11, 3.4D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.388704 3 C s 91 0.388704 6 C s + 109 0.388704 7 C s 163 0.388704 10 C s + 1 0.304784 1 C s 19 0.304784 2 C s + 127 0.304784 8 C s 145 0.304784 9 C s + 69 -0.086927 4 C s 87 -0.086927 5 C s + + Vector 5 Occ=2.000000D+00 E=-1.056399D+01 Symmetry=b1g + MO Center= -1.9D-11, 3.0D-10, 4.0D-19, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.460486 3 C s 91 -0.460486 6 C s + 109 0.460486 7 C s 163 -0.460486 10 C s + 1 -0.180467 1 C s 19 0.180467 2 C s + 127 0.180467 8 C s 145 -0.180467 9 C s + 71 -0.084004 4 C py 89 0.084004 5 C py + + Vector 6 Occ=2.000000D+00 E=-1.056395D+01 Symmetry=b3u + MO Center= 1.1D-10, -3.0D-10, 1.5D-30, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.458933 3 C s 91 -0.458933 6 C s + 109 -0.458933 7 C s 163 0.458933 10 C s + 1 -0.180397 1 C s 19 0.180397 2 C s + 127 -0.180397 8 C s 145 0.180397 9 C s + 55 -0.053954 4 C s 73 0.053954 5 C s + + Vector 7 Occ=2.000000D+00 E=-1.056324D+01 Symmetry=b2u + MO Center= -2.9D-12, -2.3D-10, -2.0D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.392831 1 C s 19 0.392831 2 C s + 127 -0.392831 8 C s 145 -0.392831 9 C s + 37 -0.300500 3 C s 91 -0.300500 6 C s + 109 0.300500 7 C s 163 0.300500 10 C s + 51 0.028503 3 C s 105 0.028503 6 C s + + Vector 8 Occ=2.000000D+00 E=-1.056322D+01 Symmetry=ag + MO Center= -1.7D-12, 2.3D-10, 4.5D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.389694 1 C s 19 0.389694 2 C s + 127 0.389694 8 C s 145 0.389694 9 C s + 37 -0.303893 3 C s 91 -0.303893 6 C s + 109 -0.303893 7 C s 163 -0.303893 10 C s + 51 0.032332 3 C s 105 0.032332 6 C s + + Vector 9 Occ=2.000000D+00 E=-1.056281D+01 Symmetry=b1g + MO Center= 1.0D-11, 4.3D-15, 1.0D-30, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.460379 1 C s 19 -0.460379 2 C s + 127 -0.460379 8 C s 145 0.460379 9 C s + 37 0.180285 3 C s 91 -0.180285 6 C s + 109 0.180285 7 C s 163 -0.180285 10 C s + 53 0.080120 3 C py 107 -0.080120 6 C py + + Vector 10 Occ=2.000000D+00 E=-1.056279D+01 Symmetry=b3u + MO Center= 1.6D-12, 5.0D-13, 1.2D-29, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.460423 1 C s 19 -0.460423 2 C s + 127 0.460423 8 C s 145 -0.460423 9 C s + 37 0.180012 3 C s 91 -0.180012 6 C s + 109 -0.180012 7 C s 163 0.180012 10 C s + 70 -0.085809 4 C px 88 -0.085809 5 C px + + Vector 11 Occ=2.000000D+00 E=-9.761537D-01 Symmetry=ag + MO Center= -4.7D-15, 3.1D-15, -1.1D-18, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.255114 4 C s 74 0.255114 5 C s + 69 0.189050 4 C s 87 0.189050 5 C s + 38 0.162464 3 C s 92 0.162464 6 C s + 110 0.162464 7 C s 164 0.162464 10 C s + 2 0.134036 1 C s 20 0.134036 2 C s + + Vector 12 Occ=2.000000D+00 E=-9.189203D-01 Symmetry=b2u + MO Center= 2.5D-15, -5.0D-15, 6.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.225076 1 C s 20 0.225076 2 C s + 128 -0.225076 8 C s 146 -0.225076 9 C s + 38 0.158692 3 C s 92 0.158692 6 C s + 110 -0.158692 7 C s 164 -0.158692 10 C s + 1 -0.116643 1 C s 19 -0.116643 2 C s + + Vector 13 Occ=2.000000D+00 E=-8.664683D-01 Symmetry=b3u + MO Center= 4.1D-15, -6.8D-18, -6.1D-32, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.228775 3 C s 92 -0.228775 6 C s + 110 -0.228775 7 C s 164 0.228775 10 C s + 56 0.201049 4 C s 74 -0.201049 5 C s + 70 -0.157185 4 C px 88 -0.157185 5 C px + 37 -0.116440 3 C s 91 0.116440 6 C s + + Vector 14 Occ=2.000000D+00 E=-8.312084D-01 Symmetry=ag + MO Center= -1.3D-15, 2.9D-15, -4.9D-18, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.245167 4 C s 74 -0.245167 5 C s + 2 0.230275 1 C s 20 0.230275 2 C s + 128 0.230275 8 C s 146 0.230275 9 C s + 55 0.120106 4 C s 73 0.120106 5 C s + 1 -0.116153 1 C s 19 -0.116153 2 C s + + Vector 15 Occ=2.000000D+00 E=-8.079377D-01 Symmetry=b1g + MO Center= -1.4D-14, -9.2D-15, 2.5D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.277980 4 C py 89 -0.277980 5 C py + 38 -0.234146 3 C s 92 0.234146 6 C s + 110 -0.234146 7 C s 164 0.234146 10 C s + 2 0.160367 1 C s 20 -0.160367 2 C s + 128 -0.160367 8 C s 146 0.160367 9 C s + + Vector 16 Occ=2.000000D+00 E=-7.069748D-01 Symmetry=b2u + MO Center= 9.6D-15, -3.5D-15, -2.8D-30, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.187267 3 C s 105 -0.187267 6 C s + 123 0.187267 7 C s 177 0.187267 10 C s + 38 0.186006 3 C s 92 0.186006 6 C s + 110 -0.186006 7 C s 164 -0.186006 10 C s + 59 -0.159421 4 C py 77 -0.159421 5 C py + + Vector 17 Occ=2.000000D+00 E=-6.923473D-01 Symmetry=b3u + MO Center= 3.4D-15, -3.6D-15, -1.1D-16, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.200086 4 C s 74 -0.200086 5 C s + 2 0.187925 1 C s 20 -0.187925 2 C s + 128 0.187925 8 C s 146 -0.187925 9 C s + 41 0.167658 3 C py 95 -0.167658 6 C py + 113 0.167658 7 C py 167 -0.167658 10 C py + + Vector 18 Occ=2.000000D+00 E=-6.775835D-01 Symmetry=ag + MO Center= -2.1D-15, -8.1D-15, 2.3D-17, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.198931 4 C px 76 -0.198931 5 C px + 38 -0.169138 3 C s 92 -0.169138 6 C s + 110 -0.169138 7 C s 164 -0.169138 10 C s + 69 -0.149163 4 C s 87 -0.149163 5 C s + 56 0.142301 4 C s 74 0.142301 5 C s + + Vector 19 Occ=2.000000D+00 E=-5.926684D-01 Symmetry=b2u + MO Center= 3.8D-16, 7.3D-15, 5.3D-31, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.185025 3 C s 105 0.185025 6 C s + 123 -0.185025 7 C s 177 -0.185025 10 C s + 40 0.154067 3 C px 94 -0.154067 6 C px + 112 0.154067 7 C px 166 -0.154067 10 C px + 4 -0.146367 1 C px 22 0.146367 2 C px + + Vector 20 Occ=2.000000D+00 E=-5.826592D-01 Symmetry=b1g + MO Center= -8.8D-15, 1.1D-14, 2.1D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.341477 3 C s 93 -0.341477 6 C s + 111 0.341477 7 C s 165 -0.341477 10 C s + 3 0.282356 1 C s 21 -0.282356 2 C s + 129 -0.282356 8 C s 147 0.282356 9 C s + 62 0.180382 4 C py 80 -0.180382 5 C py + + Vector 21 Occ=2.000000D+00 E=-5.695944D-01 Symmetry=ag + MO Center= 1.2D-15, 6.2D-15, 1.0D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.214358 1 C py 23 0.214358 2 C py + 131 -0.214358 8 C py 149 -0.214358 9 C py + 41 -0.143096 3 C py 95 -0.143096 6 C py + 113 0.143096 7 C py 167 0.143096 10 C py + 57 -0.142073 4 C s 75 -0.142073 5 C s + + Vector 22 Occ=2.000000D+00 E=-5.177220D-01 Symmetry=b3u + MO Center= 2.9D-14, -3.7D-15, -4.3D-17, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.391965 4 C s 75 -0.391965 5 C s + 70 0.227408 4 C px 88 0.227408 5 C px + 40 0.212420 3 C px 94 0.212420 6 C px + 112 0.212420 7 C px 166 0.212420 10 C px + 191 -0.205634 13 H s 196 0.205634 14 H s + + Vector 23 Occ=2.000000D+00 E=-5.140111D-01 Symmetry=ag + MO Center= -3.8D-14, 1.1D-15, 3.1D-16, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.248381 4 C px 76 -0.248381 5 C px + 4 0.224606 1 C px 22 -0.224606 2 C px + 130 0.224606 8 C px 148 -0.224606 9 C px + 57 0.151321 4 C s 75 0.151321 5 C s + 181 0.117250 11 H s 186 0.117250 12 H s + + Vector 24 Occ=2.000000D+00 E=-4.874058D-01 Symmetry=b1g + MO Center= 7.3D-13, 5.3D-15, -3.5D-17, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.238296 3 C px 94 0.238296 6 C px + 112 -0.238296 7 C px 166 -0.238296 10 C px + 71 0.225059 4 C py 89 -0.225059 5 C py + 191 -0.193662 13 H s 196 0.193662 14 H s + 201 -0.193662 15 H s 216 0.193662 18 H s + + Vector 25 Occ=2.000000D+00 E=-4.866997D-01 Symmetry=b2u + MO Center= -7.3D-13, -1.3D-14, -1.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.225396 4 C py 77 -0.225396 5 C py + 41 0.213076 3 C py 95 0.213076 6 C py + 113 0.213076 7 C py 167 0.213076 10 C py + 5 -0.191315 1 C py 23 -0.191315 2 C py + 131 -0.191315 8 C py 149 -0.191315 9 C py + + Vector 26 Occ=2.000000D+00 E=-4.689899D-01 Symmetry=b1u + MO Center= -6.3D-15, 5.7D-15, -6.7D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.242461 4 C pz 78 0.242461 5 C pz + 42 0.165216 3 C pz 96 0.165216 6 C pz + 114 0.165216 7 C pz 168 0.165216 10 C pz + 6 0.135632 1 C pz 24 0.135632 2 C pz + 132 0.135632 8 C pz 150 0.135632 9 C pz + + Vector 27 Occ=2.000000D+00 E=-4.677833D-01 Symmetry=b3u + MO Center= -1.4D-15, -1.3D-14, -2.2D-31, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.218738 1 C py 23 -0.218738 2 C py + 131 -0.218738 8 C py 149 0.218738 9 C py + 181 -0.202997 11 H s 186 0.202997 12 H s + 206 -0.202997 16 H s 211 0.202997 17 H s + 39 -0.197639 3 C s 93 0.197639 6 C s + + Vector 28 Occ=2.000000D+00 E=-4.345230D-01 Symmetry=b2u + MO Center= 1.7D-15, 8.6D-15, 7.4D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.242877 1 C px 22 -0.242877 2 C px + 130 -0.242877 8 C px 148 0.242877 9 C px + 191 -0.149376 13 H s 196 -0.149376 14 H s + 201 0.149376 15 H s 216 0.149376 18 H s + 40 0.146951 3 C px 94 -0.146951 6 C px + + Vector 29 Occ=2.000000D+00 E=-4.012247D-01 Symmetry=b1g + MO Center= 5.0D-15, 1.6D-15, -1.1D-31, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.228751 3 C py 95 -0.228751 6 C py + 113 -0.228751 7 C py 167 0.228751 10 C py + 59 -0.224837 4 C py 77 0.224837 5 C py + 5 0.186782 1 C py 23 -0.186782 2 C py + 131 0.186782 8 C py 149 -0.186782 9 C py + + Vector 30 Occ=2.000000D+00 E=-3.985514D-01 Symmetry=b3g + MO Center= -1.0D-16, -5.5D-15, -7.5D-16, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.236295 1 C pz 24 0.236295 2 C pz + 132 -0.236295 8 C pz 150 -0.236295 9 C pz + 42 0.156001 3 C pz 96 0.156001 6 C pz + 114 -0.156001 7 C pz 168 -0.156001 10 C pz + 9 0.136072 1 C pz 27 0.136072 2 C pz + + Vector 31 Occ=2.000000D+00 E=-3.931188D-01 Symmetry=ag + MO Center= 4.9D-15, -4.8D-15, -4.1D-18, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.280003 4 C px 76 -0.280003 5 C px + 191 0.170124 13 H s 196 0.170124 14 H s + 201 0.170124 15 H s 216 0.170124 18 H s + 4 -0.166543 1 C px 22 0.166543 2 C px + 40 -0.165922 3 C px 94 0.165922 6 C px + + Vector 32 Occ=2.000000D+00 E=-3.499528D-01 Symmetry=b2g + MO Center= 6.3D-15, 2.8D-16, -7.7D-18, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.233304 3 C pz 96 -0.233304 6 C pz + 114 -0.233304 7 C pz 168 0.233304 10 C pz + 60 0.195348 4 C pz 78 -0.195348 5 C pz + 45 0.146691 3 C pz 99 -0.146691 6 C pz + 117 -0.146691 7 C pz 171 0.146691 10 C pz + + Vector 33 Occ=2.000000D+00 E=-3.009897D-01 Symmetry=b1u + MO Center= -3.1D-17, -4.3D-16, -6.2D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.269733 4 C pz 78 0.269733 5 C pz + 6 -0.233938 1 C pz 24 -0.233938 2 C pz + 132 -0.233938 8 C pz 150 -0.233938 9 C pz + 63 0.190673 4 C pz 81 0.190673 5 C pz + 9 -0.160703 1 C pz 27 -0.160703 2 C pz + + Vector 34 Occ=2.000000D+00 E=-2.719221D-01 Symmetry=au + MO Center= 2.4D-15, 8.0D-16, 1.7D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.254784 3 C pz 96 -0.254784 6 C pz + 114 0.254784 7 C pz 168 -0.254784 10 C pz + 45 0.185908 3 C pz 99 -0.185908 6 C pz + 117 0.185908 7 C pz 171 -0.185908 10 C pz + 6 -0.168050 1 C pz 24 0.168050 2 C pz + + Vector 35 Occ=0.000000D+00 E=-1.981178D-02 Symmetry=b3g + MO Center= -1.6D-15, -6.1D-16, 3.7D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.284803 3 C pz 99 0.284803 6 C pz + 117 -0.284803 7 C pz 171 -0.284803 10 C pz + 42 0.257068 3 C pz 96 0.257068 6 C pz + 114 -0.257068 7 C pz 168 -0.257068 10 C pz + 54 0.253141 3 C pz 108 0.253141 6 C pz + + Vector 36 Occ=0.000000D+00 E= 7.806638D-03 Symmetry=b2g + MO Center= -1.6D-15, 9.7D-15, 1.9D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.405801 4 C pz 90 -0.405801 5 C pz + 18 0.374175 1 C pz 36 -0.374175 2 C pz + 144 0.374175 8 C pz 162 -0.374175 9 C pz + 63 0.341445 4 C pz 81 -0.341445 5 C pz + 9 0.282250 1 C pz 27 -0.282250 2 C pz + + Vector 37 Occ=0.000000D+00 E= 1.935107D-02 Symmetry=ag + MO Center= 4.0D-12, -2.3D-11, -4.1D-15, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.492378 4 C s 87 8.492378 5 C s + 51 -5.142023 3 C s 105 -5.142023 6 C s + 123 -5.142023 7 C s 177 -5.142023 10 C s + 70 -2.887018 4 C px 88 2.887018 5 C px + 53 -1.302417 3 C py 107 -1.302417 6 C py + + Vector 38 Occ=0.000000D+00 E= 2.527018D-02 Symmetry=b2u + MO Center= 2.0D-15, 2.4D-11, -7.2D-16, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.192071 1 C s 33 6.192071 2 C s + 141 -6.192071 8 C s 159 -6.192071 9 C s + 51 -4.496038 3 C s 105 -4.496038 6 C s + 123 4.496038 7 C s 177 4.496038 10 C s + 53 2.933208 3 C py 107 2.933208 6 C py + + Vector 39 Occ=0.000000D+00 E= 2.618895D-02 Symmetry=b3u + MO Center= -3.4D-12, -1.2D-14, -1.6D-15, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 5.741700 4 C px 88 5.741700 5 C px + 51 3.772441 3 C s 105 -3.772441 6 C s + 123 -3.772441 7 C s 177 3.772441 10 C s + 15 -3.709428 1 C s 33 3.709428 2 C s + 141 -3.709428 8 C s 159 3.709428 9 C s + + Vector 40 Occ=0.000000D+00 E= 3.771257D-02 Symmetry=b1u + MO Center= 6.8D-16, 2.0D-15, 4.0D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.747974 3 C pz 108 0.747974 6 C pz + 126 0.747974 7 C pz 180 0.747974 10 C pz + 72 -0.664436 4 C pz 90 -0.664436 5 C pz + 63 -0.252678 4 C pz 81 -0.252678 5 C pz + 18 -0.245807 1 C pz 36 -0.245807 2 C pz + + Vector 41 Occ=0.000000D+00 E= 4.673551D-02 Symmetry=b1g + MO Center= 1.2D-11, 1.0D-11, -3.7D-15, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 9.872518 4 C py 89 -9.872518 5 C py + 15 -6.280796 1 C s 33 6.280796 2 C s + 141 6.280796 8 C s 159 -6.280796 9 C s + 53 4.924075 3 C py 107 -4.924075 6 C py + 125 -4.924075 7 C py 179 4.924075 10 C py + + Vector 42 Occ=0.000000D+00 E= 4.733219D-02 Symmetry=ag + MO Center= -4.4D-14, -2.3D-13, -2.8D-17, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.662735 3 C s 105 11.662735 6 C s + 123 11.662735 7 C s 177 11.662735 10 C s + 69 -9.756828 4 C s 87 -9.756828 5 C s + 15 -6.811094 1 C s 33 -6.811094 2 C s + 141 -6.811094 8 C s 159 -6.811094 9 C s + + Vector 43 Occ=0.000000D+00 E= 6.661886D-02 Symmetry=ag + MO Center= -3.0D-14, -9.2D-14, 2.1D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.415641 4 C s 87 14.415641 5 C s + 51 -7.611767 3 C s 105 -7.611767 6 C s + 123 -7.611767 7 C s 177 -7.611767 10 C s + 70 -3.041694 4 C px 88 3.041694 5 C px + 53 -1.913094 3 C py 107 -1.913094 6 C py + + Vector 44 Occ=0.000000D+00 E= 7.809368D-02 Symmetry=b3u + MO Center= -2.1D-13, -1.0D-11, -3.3D-16, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 15.390592 1 C s 33 -15.390592 2 C s + 141 15.390592 8 C s 159 -15.390592 9 C s + 69 11.711097 4 C s 87 -11.711097 5 C s + 70 10.344250 4 C px 88 10.344250 5 C px + 51 5.357302 3 C s 105 -5.357302 6 C s + + Vector 45 Occ=0.000000D+00 E= 7.836536D-02 Symmetry=b2u + MO Center= -1.4D-11, -3.6D-13, 3.4D-15, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.494374 3 C s 105 17.494374 6 C s + 123 -17.494374 7 C s 177 -17.494374 10 C s + 15 -7.908722 1 C s 33 -7.908722 2 C s + 141 7.908722 8 C s 159 7.908722 9 C s + 71 6.479662 4 C py 89 6.479662 5 C py + + Vector 46 Occ=0.000000D+00 E= 8.241348D-02 Symmetry=b1u + MO Center= -3.7D-16, -1.7D-15, 3.7D-17, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.308489 1 C pz 36 0.308489 2 C pz + 144 0.308489 8 C pz 162 0.308489 9 C pz + 54 0.289652 3 C pz 108 0.289652 6 C pz + 126 0.289652 7 C pz 180 0.289652 10 C pz + 45 -0.252074 3 C pz 99 -0.252074 6 C pz + + Vector 47 Occ=0.000000D+00 E= 9.111876D-02 Symmetry=b2g + MO Center= 1.6D-15, -1.2D-15, -5.1D-17, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 4.167868 4 C pz 90 -4.167868 5 C pz + 54 -2.325078 3 C pz 108 2.325078 6 C pz + 126 2.325078 7 C pz 180 -2.325078 10 C pz + 18 -0.967346 1 C pz 36 0.967346 2 C pz + 144 -0.967346 8 C pz 162 0.967346 9 C pz + + Vector 48 Occ=0.000000D+00 E= 1.024731D-01 Symmetry=b2u + MO Center= 6.6D-12, 1.8D-12, 2.1D-13, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.130465 1 C s 33 7.130465 2 C s + 141 -7.130465 8 C s 159 -7.130465 9 C s + 71 4.377660 4 C py 89 4.377660 5 C py + 53 2.635375 3 C py 107 2.635375 6 C py + 125 2.635375 7 C py 179 2.635375 10 C py + + Vector 49 Occ=0.000000D+00 E= 1.061359D-01 Symmetry=b3g + MO Center= -1.4D-14, 3.2D-14, -2.2D-13, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.624069 1 C pz 36 0.624069 2 C pz + 144 -0.624069 8 C pz 162 -0.624069 9 C pz + 9 -0.242595 1 C pz 27 -0.242595 2 C pz + 135 0.242595 8 C pz 153 0.242595 9 C pz + 54 -0.161420 3 C pz 108 -0.161420 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.144224D-01 Symmetry=au + MO Center= 1.3D-14, -3.7D-15, -1.1D-15, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.736925 1 C pz 36 -1.736925 2 C pz + 144 -1.736925 8 C pz 162 1.736925 9 C pz + 54 0.703700 3 C pz 108 -0.703700 6 C pz + 126 0.703700 7 C pz 180 -0.703700 10 C pz + 45 0.256941 3 C pz 99 -0.256941 6 C pz + + Vector 51 Occ=0.000000D+00 E= 1.198774D-01 Symmetry=b1g + MO Center= 7.4D-13, -2.0D-13, 9.3D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -10.535347 3 C py 107 10.535347 6 C py + 125 10.535347 7 C py 179 -10.535347 10 C py + 16 9.625143 1 C px 34 9.625143 2 C px + 142 -9.625143 8 C px 160 -9.625143 9 C px + 51 5.733545 3 C s 105 -5.733545 6 C s + + Vector 52 Occ=0.000000D+00 E= 1.290462D-01 Symmetry=b3u + MO Center= 4.6D-11, -1.1D-12, -1.6D-15, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.101187 3 C s 105 -7.101187 6 C s + 123 -7.101187 7 C s 177 7.101187 10 C s + 15 -3.785519 1 C s 33 3.785519 2 C s + 141 -3.785519 8 C s 159 3.785519 9 C s + 69 3.639131 4 C s 87 -3.639131 5 C s + + Vector 53 Occ=0.000000D+00 E= 1.340308D-01 Symmetry=ag + MO Center= -1.3D-11, 1.6D-12, 9.1D-18, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.154108 4 C s 87 9.154108 5 C s + 51 -6.844592 3 C s 105 -6.844592 6 C s + 123 -6.844592 7 C s 177 -6.844592 10 C s + 52 -2.490332 3 C px 106 2.490332 6 C px + 124 2.490332 7 C px 178 -2.490332 10 C px + + Vector 54 Occ=0.000000D+00 E= 1.515903D-01 Symmetry=b1u + MO Center= 4.4D-14, -2.7D-14, 5.0D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.772283 1 C pz 36 0.772283 2 C pz + 144 0.772283 8 C pz 162 0.772283 9 C pz + 54 -0.586302 3 C pz 108 -0.586302 6 C pz + 126 -0.586302 7 C pz 180 -0.586302 10 C pz + 72 -0.315372 4 C pz 90 -0.315372 5 C pz + + Vector 55 Occ=0.000000D+00 E= 1.540913D-01 Symmetry=au + MO Center= -1.0D-14, 4.2D-14, 2.1D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.781784 3 C pz 108 -0.781784 6 C pz + 126 0.781784 7 C pz 180 -0.781784 10 C pz + 9 0.441519 1 C pz 27 -0.441519 2 C pz + 135 -0.441519 8 C pz 153 0.441519 9 C pz + 18 -0.412778 1 C pz 36 0.412778 2 C pz + + Vector 56 Occ=0.000000D+00 E= 1.605731D-01 Symmetry=ag + MO Center= 3.8D-11, -8.0D-12, -5.3D-14, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 21.365952 3 C s 105 21.365952 6 C s + 123 21.365952 7 C s 177 21.365952 10 C s + 15 -16.134608 1 C s 33 -16.134608 2 C s + 141 -16.134608 8 C s 159 -16.134608 9 C s + 69 -10.836429 4 C s 87 -10.836429 5 C s + + Vector 57 Occ=0.000000D+00 E= 1.608731D-01 Symmetry=b1g + MO Center= -7.7D-12, -1.6D-13, -2.5D-14, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 19.526409 4 C py 89 -19.526409 5 C py + 15 -15.362037 1 C s 33 15.362037 2 C s + 141 15.362037 8 C s 159 -15.362037 9 C s + 51 13.232477 3 C s 105 -13.232477 6 C s + 123 13.232477 7 C s 177 -13.232477 10 C s + + Vector 58 Occ=0.000000D+00 E= 1.689989D-01 Symmetry=b2g + MO Center= -3.9D-14, -4.6D-14, 3.7D-15, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.084737 1 C pz 36 -3.084737 2 C pz + 144 3.084737 8 C pz 162 -3.084737 9 C pz + 72 -2.584922 4 C pz 90 2.584922 5 C pz + 54 1.968220 3 C pz 108 -1.968220 6 C pz + 126 -1.968220 7 C pz 180 1.968220 10 C pz + + Vector 59 Occ=0.000000D+00 E= 1.734355D-01 Symmetry=b1u + MO Center= 2.6D-15, -1.2D-15, -2.6D-20, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.517967 4 C pz 90 2.517967 5 C pz + 54 -1.727816 3 C pz 108 -1.727816 6 C pz + 126 -1.727816 7 C pz 180 -1.727816 10 C pz + 63 -0.476351 4 C pz 81 -0.476351 5 C pz + 18 0.440053 1 C pz 36 0.440053 2 C pz + + Vector 60 Occ=0.000000D+00 E= 1.749793D-01 Symmetry=b3u + MO Center= -3.8D-12, -3.6D-12, -8.1D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 8.324498 1 C s 33 -8.324498 2 C s + 141 8.324498 8 C s 159 -8.324498 9 C s + 70 -7.819791 4 C px 88 -7.819791 5 C px + 53 -6.712265 3 C py 107 6.712265 6 C py + 125 -6.712265 7 C py 179 6.712265 10 C py + + Vector 61 Occ=0.000000D+00 E= 1.798115D-01 Symmetry=ag + MO Center= -3.3D-11, 1.8D-10, 2.9D-15, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 36.914150 4 C s 87 36.914150 5 C s + 51 -29.036820 3 C s 105 -29.036820 6 C s + 123 -29.036820 7 C s 177 -29.036820 10 C s + 15 10.079348 1 C s 33 10.079348 2 C s + 141 10.079348 8 C s 159 10.079348 9 C s + + Vector 62 Occ=0.000000D+00 E= 1.810494D-01 Symmetry=b2u + MO Center= -5.0D-14, -1.4D-11, -4.7D-17, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.195357 3 C px 106 -3.195357 6 C px + 124 3.195357 7 C px 178 -3.195357 10 C px + 16 3.138731 1 C px 34 -3.138731 2 C px + 142 -3.138731 8 C px 160 3.138731 9 C px + 71 2.791880 4 C py 89 2.791880 5 C py + + Vector 63 Occ=0.000000D+00 E= 1.921746D-01 Symmetry=b3g + MO Center= 1.1D-14, -3.8D-15, 6.7D-16, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.128404 3 C pz 108 2.128404 6 C pz + 126 -2.128404 7 C pz 180 -2.128404 10 C pz + 18 -1.151092 1 C pz 36 -1.151092 2 C pz + 144 1.151092 8 C pz 162 1.151092 9 C pz + 45 -0.367161 3 C pz 99 -0.367161 6 C pz + + Vector 64 Occ=0.000000D+00 E= 1.961209D-01 Symmetry=b3u + MO Center= -5.0D-11, -6.6D-12, 6.6D-15, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 45.772611 1 C s 33 -45.772611 2 C s + 141 45.772611 8 C s 159 -45.772611 9 C s + 69 35.363761 4 C s 87 -35.363761 5 C s + 17 10.104135 1 C py 35 -10.104135 2 C py + 143 -10.104135 8 C py 161 10.104135 9 C py + + Vector 65 Occ=0.000000D+00 E= 1.962641D-01 Symmetry=b2u + MO Center= -5.8D-13, -1.2D-10, -1.1D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 41.077628 3 C s 105 41.077628 6 C s + 123 -41.077628 7 C s 177 -41.077628 10 C s + 15 -26.988975 1 C s 33 -26.988975 2 C s + 141 26.988975 8 C s 159 26.988975 9 C s + 52 10.760773 3 C px 106 -10.760773 6 C px + + Vector 66 Occ=0.000000D+00 E= 2.186957D-01 Symmetry=b2u + MO Center= -9.2D-13, -3.1D-11, 6.9D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.323032 3 C s 105 17.323032 6 C s + 123 -17.323032 7 C s 177 -17.323032 10 C s + 71 5.644239 4 C py 89 5.644239 5 C py + 15 -4.381855 1 C s 33 -4.381855 2 C s + 53 4.372014 3 C py 107 4.372014 6 C py + + Vector 67 Occ=0.000000D+00 E= 2.233292D-01 Symmetry=b3u + MO Center= 1.1D-10, 3.1D-10, 2.4D-15, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 23.047059 1 C s 33 -23.047059 2 C s + 141 23.047059 8 C s 159 -23.047059 9 C s + 69 22.211507 4 C s 87 -22.211507 5 C s + 70 14.938312 4 C px 88 14.938312 5 C px + 51 12.341556 3 C s 105 -12.341556 6 C s + + Vector 68 Occ=0.000000D+00 E= 2.253319D-01 Symmetry=b1g + MO Center= 2.7D-13, -3.1D-10, 3.9D-17, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 29.947669 4 C py 89 -29.947669 5 C py + 16 -24.789255 1 C px 34 -24.789255 2 C px + 142 24.789255 8 C px 160 24.789255 9 C px + 53 22.504759 3 C py 107 -22.504759 6 C py + 125 -22.504759 7 C py 179 22.504759 10 C py + + Vector 69 Occ=0.000000D+00 E= 2.265991D-01 Symmetry=ag + MO Center= -7.1D-11, 9.6D-13, 1.0D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 20.191320 4 C s 87 20.191320 5 C s + 51 -7.142323 3 C s 105 -7.142323 6 C s + 123 -7.142323 7 C s 177 -7.142323 10 C s + 53 -4.419989 3 C py 107 -4.419989 6 C py + 125 4.419989 7 C py 179 4.419989 10 C py + + Vector 70 Occ=0.000000D+00 E= 2.326805D-01 Symmetry=ag + MO Center= -1.3D-11, -4.2D-13, -7.6D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 19.621788 4 C s 87 19.621788 5 C s + 51 -16.399252 3 C s 105 -16.399252 6 C s + 123 -16.399252 7 C s 177 -16.399252 10 C s + 15 6.628672 1 C s 33 6.628672 2 C s + 141 6.628672 8 C s 159 6.628672 9 C s + + Vector 71 Occ=0.000000D+00 E= 2.374612D-01 Symmetry=au + MO Center= -2.5D-15, 7.5D-14, -3.5D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 4.206969 1 C pz 36 -4.206969 2 C pz + 144 -4.206969 8 C pz 162 4.206969 9 C pz + 54 3.695609 3 C pz 108 -3.695609 6 C pz + 126 3.695609 7 C pz 180 -3.695609 10 C pz + 9 -0.400212 1 C pz 27 0.400212 2 C pz + + Vector 72 Occ=0.000000D+00 E= 2.502612D-01 Symmetry=b2g + MO Center= 1.6D-14, -1.3D-14, -9.2D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 12.084978 4 C pz 90 -12.084978 5 C pz + 54 -4.205960 3 C pz 108 4.205960 6 C pz + 126 4.205960 7 C pz 180 -4.205960 10 C pz + 18 -1.844520 1 C pz 36 1.844520 2 C pz + 144 -1.844520 8 C pz 162 1.844520 9 C pz + + Vector 73 Occ=0.000000D+00 E= 2.588761D-01 Symmetry=b2u + MO Center= 4.7D-12, 1.7D-11, 4.2D-17, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 14.116469 3 C s 105 14.116469 6 C s + 123 -14.116469 7 C s 177 -14.116469 10 C s + 71 10.885514 4 C py 89 10.885514 5 C py + 53 5.074350 3 C py 107 5.074350 6 C py + 125 5.074350 7 C py 179 5.074350 10 C py + + Vector 74 Occ=0.000000D+00 E= 2.612757D-01 Symmetry=b1g + MO Center= -7.9D-12, -5.2D-11, 2.1D-15, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 37.003848 4 C py 89 -37.003848 5 C py + 53 22.172751 3 C py 107 -22.172751 6 C py + 125 -22.172751 7 C py 179 22.172751 10 C py + 16 -17.448416 1 C px 34 -17.448416 2 C px + 142 17.448416 8 C px 160 17.448416 9 C px + + Vector 75 Occ=0.000000D+00 E= 2.633355D-01 Symmetry=b2g + MO Center= 2.8D-15, -3.7D-14, 1.5D-16, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.196680 4 C pz 90 -2.196680 5 C pz + 18 -1.473001 1 C pz 36 1.473001 2 C pz + 144 -1.473001 8 C pz 162 1.473001 9 C pz + 54 -1.433002 3 C pz 108 1.433002 6 C pz + 126 1.433002 7 C pz 180 -1.433002 10 C pz + + Vector 76 Occ=0.000000D+00 E= 2.753192D-01 Symmetry=b3u + MO Center= 1.1D-12, 5.0D-11, -3.1D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 34.884764 4 C px 88 34.884764 5 C px + 16 -23.610953 1 C px 34 -23.610953 2 C px + 142 -23.610953 8 C px 160 -23.610953 9 C px + 53 22.938719 3 C py 107 -22.938719 6 C py + 125 22.938719 7 C py 179 -22.938719 10 C py + + Vector 77 Occ=0.000000D+00 E= 2.777985D-01 Symmetry=ag + MO Center= 6.1D-11, -3.0D-11, 1.6D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 37.219323 4 C s 87 37.219323 5 C s + 51 -17.046672 3 C s 105 -17.046672 6 C s + 123 -17.046672 7 C s 177 -17.046672 10 C s + 70 -8.444396 4 C px 88 8.444396 5 C px + 53 -5.788139 3 C py 107 -5.788139 6 C py + + Vector 78 Occ=0.000000D+00 E= 2.905545D-01 Symmetry=b2u + MO Center= -2.4D-12, -1.9D-12, -8.8D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.933501 4 C py 89 5.933501 5 C py + 53 -4.631206 3 C py 107 -4.631206 6 C py + 125 -4.631206 7 C py 179 -4.631206 10 C py + 16 -2.593252 1 C px 34 2.593252 2 C px + 142 2.593252 8 C px 160 -2.593252 9 C px + + Vector 79 Occ=0.000000D+00 E= 3.019782D-01 Symmetry=b3u + MO Center= -3.4D-11, 1.9D-10, -4.4D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 87.389042 4 C px 88 87.389042 5 C px + 53 48.037631 3 C py 107 -48.037631 6 C py + 125 48.037631 7 C py 179 -48.037631 10 C py + 16 -39.854892 1 C px 34 -39.854892 2 C px + 142 -39.854892 8 C px 160 -39.854892 9 C px + + Vector 80 Occ=0.000000D+00 E= 3.085303D-01 Symmetry=b1g + MO Center= 4.7D-11, -1.8D-10, 8.0D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 33.825250 3 C py 107 -33.825250 6 C py + 125 -33.825250 7 C py 179 33.825250 10 C py + 71 33.369907 4 C py 89 -33.369907 5 C py + 16 -28.510052 1 C px 34 -28.510052 2 C px + 142 28.510052 8 C px 160 28.510052 9 C px + + Vector 81 Occ=0.000000D+00 E= 3.246014D-01 Symmetry=b2u + MO Center= -3.6D-11, 9.9D-12, -2.3D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 29.263593 3 C s 105 29.263593 6 C s + 123 -29.263593 7 C s 177 -29.263593 10 C s + 15 -17.509541 1 C s 33 -17.509541 2 C s + 141 17.509541 8 C s 159 17.509541 9 C s + 52 9.105754 3 C px 106 -9.105754 6 C px + + Vector 82 Occ=0.000000D+00 E= 3.328404D-01 Symmetry=b1g + MO Center= -1.1D-12, 2.7D-11, 2.3D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.938056 4 C py 89 -17.938056 5 C py + 51 13.953969 3 C s 105 -13.953969 6 C s + 123 13.953969 7 C s 177 -13.953969 10 C s + 15 -13.162626 1 C s 33 13.162626 2 C s + 141 13.162626 8 C s 159 -13.162626 9 C s + + Vector 83 Occ=0.000000D+00 E= 3.385405D-01 Symmetry=b3u + MO Center= -3.8D-13, -2.4D-12, 1.3D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.747352 4 C s 87 -6.747352 5 C s + 15 5.229657 1 C s 33 -5.229657 2 C s + 141 5.229657 8 C s 159 -5.229657 9 C s + 17 3.766025 1 C py 35 -3.766025 2 C py + 143 -3.766025 8 C py 161 3.766025 9 C py + + Vector 84 Occ=0.000000D+00 E= 3.450144D-01 Symmetry=ag + MO Center= 1.1D-12, 5.3D-12, -1.0D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.706313 4 C s 87 4.706313 5 C s + 15 -1.728202 1 C s 33 -1.728202 2 C s + 39 -1.729066 3 C s 93 -1.729066 6 C s + 111 -1.729066 7 C s 141 -1.728202 8 C s + 159 -1.728202 9 C s 165 -1.729066 10 C s + + Vector 85 Occ=0.000000D+00 E= 3.544015D-01 Symmetry=b1g + MO Center= -2.1D-11, -4.8D-11, -1.1D-16, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 54.099481 3 C py 107 -54.099481 6 C py + 125 -54.099481 7 C py 179 54.099481 10 C py + 16 -42.469230 1 C px 34 -42.469230 2 C px + 71 42.413010 4 C py 89 -42.413010 5 C py + 142 42.469230 8 C px 160 42.469230 9 C px + + Vector 86 Occ=0.000000D+00 E= 3.615556D-01 Symmetry=b3u + MO Center= -1.3D-10, -3.6D-12, -4.1D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 26.472516 4 C s 87 -26.472516 5 C s + 15 25.824688 1 C s 33 -25.824688 2 C s + 141 25.824688 8 C s 159 -25.824688 9 C s + 51 11.266005 3 C s 105 -11.266005 6 C s + 123 -11.266005 7 C s 177 11.266005 10 C s + + Vector 87 Occ=0.000000D+00 E= 3.665367D-01 Symmetry=ag + MO Center= 9.7D-11, 6.5D-11, -6.3D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 34.386825 3 C s 105 34.386825 6 C s + 123 34.386825 7 C s 177 34.386825 10 C s + 69 -33.625321 4 C s 87 -33.625321 5 C s + 15 -17.647842 1 C s 33 -17.647842 2 C s + 141 -17.647842 8 C s 159 -17.647842 9 C s + + Vector 88 Occ=0.000000D+00 E= 3.903931D-01 Symmetry=b3u + MO Center= 7.2D-12, 5.7D-10, -1.6D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 39.891562 1 C s 33 -39.891562 2 C s + 141 39.891562 8 C s 159 -39.891562 9 C s + 69 27.632903 4 C s 87 -27.632903 5 C s + 70 19.136157 4 C px 88 19.136157 5 C px + 16 -15.421638 1 C px 34 -15.421638 2 C px + + Vector 89 Occ=0.000000D+00 E= 3.905957D-01 Symmetry=b1g + MO Center= -1.6D-12, -5.6D-10, 3.9D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 16.712664 3 C py 107 -16.712664 6 C py + 125 -16.712664 7 C py 179 16.712664 10 C py + 16 -9.434158 1 C px 34 -9.434158 2 C px + 142 9.434158 8 C px 160 9.434158 9 C px + 71 5.545790 4 C py 89 -5.545790 5 C py + + Vector 90 Occ=0.000000D+00 E= 4.043383D-01 Symmetry=ag + MO Center= -6.8D-12, 3.4D-11, -6.2D-17, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 15.002107 4 C s 87 15.002107 5 C s + 51 -5.966352 3 C s 105 -5.966352 6 C s + 123 -5.966352 7 C s 177 -5.966352 10 C s + 57 -5.319207 4 C s 75 -5.319207 5 C s + 44 2.423284 3 C py 52 -2.423351 3 C px + + Vector 91 Occ=0.000000D+00 E= 4.156741D-01 Symmetry=b2u + MO Center= 8.4D-12, -1.0D-10, -1.4D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 27.828572 3 C s 105 27.828572 6 C s + 123 -27.828572 7 C s 177 -27.828572 10 C s + 15 -17.896319 1 C s 33 -17.896319 2 C s + 141 17.896319 8 C s 159 17.896319 9 C s + 52 8.025236 3 C px 106 -8.025236 6 C px + + Vector 92 Occ=0.000000D+00 E= 4.428142D-01 Symmetry=b2u + MO Center= 1.5D-12, -5.0D-13, -6.0D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.264492 3 C s 105 5.264492 6 C s + 123 -5.264492 7 C s 177 -5.264492 10 C s + 52 3.990092 3 C px 106 -3.990092 6 C px + 124 3.990092 7 C px 178 -3.990092 10 C px + 71 3.523046 4 C py 89 3.523046 5 C py + + Vector 93 Occ=0.000000D+00 E= 5.487533D-01 Symmetry=b3u + MO Center= -3.6D-13, -4.0D-12, -2.9D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 10.182011 1 C s 33 -10.182011 2 C s + 141 10.182011 8 C s 159 -10.182011 9 C s + 69 9.513427 4 C s 87 -9.513427 5 C s + 57 -7.197650 4 C s 75 7.197650 5 C s + 3 4.543023 1 C s 21 -4.543023 2 C s + + Vector 94 Occ=0.000000D+00 E= 5.663431D-01 Symmetry=b1g + MO Center= 1.1D-12, 8.8D-13, -1.5D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.792367 3 C s 93 -5.792367 6 C s + 111 5.792367 7 C s 165 -5.792367 10 C s + 3 3.893509 1 C s 21 -3.893509 2 C s + 129 -3.893509 8 C s 147 3.893509 9 C s + 71 3.033256 4 C py 89 -3.033256 5 C py + + Vector 95 Occ=0.000000D+00 E= 5.692242D-01 Symmetry=ag + MO Center= 5.1D-13, 2.0D-13, -4.0D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.025070 4 C px 88 -2.025070 5 C px + 57 -1.527836 4 C s 75 -1.527836 5 C s + 44 0.791610 3 C py 98 0.791610 6 C py + 116 -0.791610 7 C py 170 -0.791610 10 C py + 15 0.763169 1 C s 33 0.763169 2 C s + + Vector 96 Occ=0.000000D+00 E= 5.958467D-01 Symmetry=b2u + MO Center= 6.8D-13, 3.6D-12, -3.4D-16, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.115320 3 C s 105 7.115320 6 C s + 123 -7.115320 7 C s 177 -7.115320 10 C s + 15 -3.204687 1 C s 33 -3.204687 2 C s + 141 3.204687 8 C s 159 3.204687 9 C s + 52 2.173755 3 C px 106 -2.173755 6 C px + + Vector 97 Occ=0.000000D+00 E= 6.055855D-01 Symmetry=b3u + MO Center= 2.8D-12, -1.4D-11, -7.9D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 17.528043 4 C px 88 17.528043 5 C px + 53 12.088089 3 C py 107 -12.088089 6 C py + 125 12.088089 7 C py 179 -12.088089 10 C py + 69 -9.319855 4 C s 87 9.319855 5 C s + 16 -8.603997 1 C px 34 -8.603997 2 C px + + Vector 98 Occ=0.000000D+00 E= 6.205559D-01 Symmetry=b1g + MO Center= -1.2D-12, 1.4D-11, -3.7D-16, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 18.415439 3 C py 107 -18.415439 6 C py + 125 -18.415439 7 C py 179 18.415439 10 C py + 16 -14.055055 1 C px 34 -14.055055 2 C px + 142 14.055055 8 C px 160 14.055055 9 C px + 39 -8.471369 3 C s 93 8.471369 6 C s + + Vector 99 Occ=0.000000D+00 E= 6.330986D-01 Symmetry=ag + MO Center= 1.3D-13, 1.1D-13, -7.0D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.796236 4 C s 87 9.796236 5 C s + 51 -5.697539 3 C s 105 -5.697539 6 C s + 123 -5.697539 7 C s 177 -5.697539 10 C s + 52 -1.920010 3 C px 106 1.920010 6 C px + 124 1.920010 7 C px 178 -1.920010 10 C px + + Vector 100 Occ=0.000000D+00 E= 6.811673D-01 Symmetry=b1u + MO Center= 1.8D-16, 3.3D-17, 3.7D-18, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.415357 3 C pz 99 0.415357 6 C pz + 117 0.415357 7 C pz 171 0.415357 10 C pz + 42 -0.358192 3 C pz 96 -0.358192 6 C pz + 114 -0.358192 7 C pz 168 -0.358192 10 C pz + 60 -0.331863 4 C pz 78 -0.331863 5 C pz + + Vector 101 Occ=0.000000D+00 E= 6.996190D-01 Symmetry=b3g + MO Center= 2.0D-17, -1.2D-16, 1.2D-16, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.503479 1 C pz 27 0.503479 2 C pz + 135 -0.503479 8 C pz 153 -0.503479 9 C pz + 6 -0.443362 1 C pz 24 -0.443362 2 C pz + 132 0.443362 8 C pz 150 0.443362 9 C pz + 45 0.350740 3 C pz 99 0.350740 6 C pz + + Vector 102 Occ=0.000000D+00 E= 7.001072D-01 Symmetry=b3u + MO Center= -2.8D-12, 2.2D-12, 8.3D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 19.822543 4 C px 88 19.822543 5 C px + 16 -12.270664 1 C px 34 -12.270664 2 C px + 142 -12.270664 8 C px 160 -12.270664 9 C px + 15 11.276662 1 C s 33 -11.276662 2 C s + 141 11.276662 8 C s 159 -11.276662 9 C s + + Vector 103 Occ=0.000000D+00 E= 7.304693D-01 Symmetry=ag + MO Center= 1.2D-12, -5.4D-13, -1.6D-16, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 16.649446 4 C s 87 16.649446 5 C s + 51 -6.827221 3 C s 105 -6.827221 6 C s + 123 -6.827221 7 C s 177 -6.827221 10 C s + 53 -3.643282 3 C py 107 -3.643282 6 C py + 125 3.643282 7 C py 179 3.643282 10 C py + + Vector 104 Occ=0.000000D+00 E= 7.317192D-01 Symmetry=b2g + MO Center= 3.8D-16, -1.6D-15, 1.6D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.598409 4 C pz 90 -1.598409 5 C pz + 45 -0.970160 3 C pz 99 0.970160 6 C pz + 117 0.970160 7 C pz 171 -0.970160 10 C pz + 42 0.504587 3 C pz 63 0.506378 4 C pz + 81 -0.506378 5 C pz 96 -0.504587 6 C pz + + Vector 105 Occ=0.000000D+00 E= 7.341951D-01 Symmetry=b1u + MO Center= -1.2D-14, 1.4D-14, 3.0D-18, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.810994 3 C pz 99 0.810994 6 C pz + 117 0.810994 7 C pz 171 0.810994 10 C pz + 9 -0.689989 1 C pz 27 -0.689989 2 C pz + 135 -0.689989 8 C pz 153 -0.689989 9 C pz + 54 -0.666711 3 C pz 108 -0.666711 6 C pz + + Vector 106 Occ=0.000000D+00 E= 7.550790D-01 Symmetry=au + MO Center= -2.0D-15, -6.5D-14, -5.0D-15, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.902544 1 C pz 27 -0.902544 2 C pz + 135 -0.902544 8 C pz 153 0.902544 9 C pz + 18 -0.656233 1 C pz 36 0.656233 2 C pz + 144 0.656233 8 C pz 162 -0.656233 9 C pz + 6 -0.454019 1 C pz 24 0.454019 2 C pz + + Vector 107 Occ=0.000000D+00 E= 7.616872D-01 Symmetry=b2u + MO Center= 1.0D-11, 7.4D-11, 1.0D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 22.762047 3 C s 105 22.762047 6 C s + 123 -22.762047 7 C s 177 -22.762047 10 C s + 15 -12.602161 1 C s 33 -12.602161 2 C s + 141 12.602161 8 C s 159 12.602161 9 C s + 71 7.851780 4 C py 89 7.851780 5 C py + + Vector 108 Occ=0.000000D+00 E= 7.717120D-01 Symmetry=ag + MO Center= -1.3D-12, -7.8D-11, 6.8D-17, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 25.036070 4 C s 87 25.036070 5 C s + 51 -21.100714 3 C s 105 -21.100714 6 C s + 123 -21.100714 7 C s 177 -21.100714 10 C s + 15 8.472782 1 C s 33 8.472782 2 C s + 141 8.472782 8 C s 159 8.472782 9 C s + + Vector 109 Occ=0.000000D+00 E= 7.750060D-01 Symmetry=b2g + MO Center= -2.7D-15, 1.1D-14, 1.0D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.271060 1 C pz 27 -1.271060 2 C pz + 135 1.271060 8 C pz 153 -1.271060 9 C pz + 18 -1.220899 1 C pz 36 1.220899 2 C pz + 144 -1.220899 8 C pz 162 1.220899 9 C pz + 72 -0.832056 4 C pz 90 0.832056 5 C pz + + Vector 110 Occ=0.000000D+00 E= 7.922787D-01 Symmetry=b3g + MO Center= 9.5D-16, -1.2D-14, -1.2D-15, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -1.015219 3 C pz 108 -1.015219 6 C pz + 126 1.015219 7 C pz 180 1.015219 10 C pz + 45 0.933060 3 C pz 99 0.933060 6 C pz + 117 -0.933060 7 C pz 171 -0.933060 10 C pz + 18 0.617362 1 C pz 36 0.617362 2 C pz + + Vector 111 Occ=0.000000D+00 E= 7.930118D-01 Symmetry=b1u + MO Center= 3.7D-14, 7.4D-16, -3.7D-17, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.224379 4 C pz 81 1.224379 5 C pz + 72 -1.211807 4 C pz 90 -1.211807 5 C pz + 60 -0.693581 4 C pz 78 -0.693581 5 C pz + 54 0.656454 3 C pz 108 0.656454 6 C pz + 126 0.656454 7 C pz 180 0.656454 10 C pz + + Vector 112 Occ=0.000000D+00 E= 7.977189D-01 Symmetry=b3u + MO Center= 1.3D-12, 4.9D-12, -1.9D-15, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 15.186251 4 C px 88 15.186251 5 C px + 51 8.192922 3 C s 105 -8.192922 6 C s + 123 -8.192922 7 C s 177 8.192922 10 C s + 57 5.689926 4 C s 75 -5.689926 5 C s + 69 5.406958 4 C s 87 -5.406958 5 C s + + Vector 113 Occ=0.000000D+00 E= 8.123078D-01 Symmetry=b2u + MO Center= 7.1D-14, -8.5D-14, -4.5D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.796074 1 C s 33 6.796074 2 C s + 141 -6.796074 8 C s 159 -6.796074 9 C s + 53 5.599640 3 C py 107 5.599640 6 C py + 125 5.599640 7 C py 179 5.599640 10 C py + 71 4.204408 4 C py 89 4.204408 5 C py + + Vector 114 Occ=0.000000D+00 E= 8.147864D-01 Symmetry=b3u + MO Center= 3.0D-13, 1.3D-13, 3.7D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 19.583571 1 C s 33 -19.583571 2 C s + 141 19.583571 8 C s 159 -19.583571 9 C s + 69 17.844875 4 C s 87 -17.844875 5 C s + 70 12.936282 4 C px 88 12.936282 5 C px + 51 9.364362 3 C s 105 -9.364362 6 C s + + Vector 115 Occ=0.000000D+00 E= 8.231881D-01 Symmetry=b1g + MO Center= -6.1D-12, -7.6D-12, 1.0D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.253034 4 C py 89 -15.253034 5 C py + 15 -10.113101 1 C s 33 10.113101 2 C s + 141 10.113101 8 C s 159 -10.113101 9 C s + 53 8.986718 3 C py 107 -8.986718 6 C py + 125 -8.986718 7 C py 179 8.986718 10 C py + + Vector 116 Occ=0.000000D+00 E= 8.392547D-01 Symmetry=b1g + MO Center= 1.9D-12, -8.1D-13, 4.9D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 18.519926 4 C py 89 -18.519926 5 C py + 53 10.395617 3 C py 107 -10.395617 6 C py + 125 -10.395617 7 C py 179 10.395617 10 C py + 16 -7.355204 1 C px 34 -7.355204 2 C px + 142 7.355204 8 C px 160 7.355204 9 C px + + Vector 117 Occ=0.000000D+00 E= 8.397722D-01 Symmetry=b3u + MO Center= -5.6D-14, 3.1D-14, 2.3D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.982355 1 C s 33 -7.982355 2 C s + 141 7.982355 8 C s 159 -7.982355 9 C s + 69 3.686538 4 C s 87 -3.686538 5 C s + 3 -2.922147 1 C s 21 2.922147 2 C s + 129 -2.922147 8 C s 147 2.922147 9 C s + + Vector 118 Occ=0.000000D+00 E= 8.418981D-01 Symmetry=au + MO Center= 1.7D-15, 6.6D-14, -3.7D-15, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.825462 1 C pz 36 -1.825462 2 C pz + 144 -1.825462 8 C pz 162 1.825462 9 C pz + 54 1.721302 3 C pz 108 -1.721302 6 C pz + 126 1.721302 7 C pz 180 -1.721302 10 C pz + 45 -1.102300 3 C pz 99 1.102300 6 C pz + + Vector 119 Occ=0.000000D+00 E= 8.438316D-01 Symmetry=ag + MO Center= 1.2D-12, -4.6D-12, 7.2D-18, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.668148 4 C s 75 6.668148 5 C s + 69 5.488718 4 C s 87 5.488718 5 C s + 70 -5.197970 4 C px 88 5.197970 5 C px + 39 -3.524262 3 C s 93 -3.524262 6 C s + 111 -3.524262 7 C s 165 -3.524262 10 C s + + Vector 120 Occ=0.000000D+00 E= 8.456493D-01 Symmetry=b2u + MO Center= -5.6D-12, 1.0D-11, 6.4D-17, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.830840 3 C s 93 5.830840 6 C s + 111 -5.830840 7 C s 165 -5.830840 10 C s + 71 4.291917 4 C py 89 4.291917 5 C py + 3 -4.048796 1 C s 21 -4.048796 2 C s + 129 4.048796 8 C s 147 4.048796 9 C s + + Vector 121 Occ=0.000000D+00 E= 8.602522D-01 Symmetry=ag + MO Center= -1.1D-12, -6.2D-12, 3.0D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 11.852227 4 C s 87 11.852227 5 C s + 15 -3.868036 1 C s 33 -3.868036 2 C s + 141 -3.868036 8 C s 159 -3.868036 9 C s + 3 3.103404 1 C s 21 3.103404 2 C s + 129 3.103404 8 C s 147 3.103404 9 C s + + Vector 122 Occ=0.000000D+00 E= 8.613267D-01 Symmetry=b1g + MO Center= -1.0D-11, -6.6D-13, 3.4D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 16.862414 4 C py 89 -16.862414 5 C py + 53 14.134743 3 C py 107 -14.134743 6 C py + 125 -14.134743 7 C py 179 14.134743 10 C py + 16 -11.615647 1 C px 34 -11.615647 2 C px + 142 11.615647 8 C px 160 11.615647 9 C px + + Vector 123 Occ=0.000000D+00 E= 8.789509D-01 Symmetry=ag + MO Center= -6.0D-13, 9.6D-13, -8.4D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -21.823489 4 C s 87 -21.823489 5 C s + 51 20.838408 3 C s 105 20.838408 6 C s + 123 20.838408 7 C s 177 20.838408 10 C s + 15 -9.871809 1 C s 33 -9.871809 2 C s + 141 -9.871809 8 C s 159 -9.871809 9 C s + + Vector 124 Occ=0.000000D+00 E= 8.792625D-01 Symmetry=b3u + MO Center= 4.4D-12, 1.5D-12, 2.7D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.524441 1 C s 33 -5.524441 2 C s + 141 5.524441 8 C s 159 -5.524441 9 C s + 57 5.357422 4 C s 75 -5.357422 5 C s + 16 -4.599863 1 C px 34 -4.599863 2 C px + 142 -4.599863 8 C px 160 -4.599863 9 C px + + Vector 125 Occ=0.000000D+00 E= 8.809334D-01 Symmetry=b2g + MO Center= -2.8D-14, -1.4D-14, 6.1D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 5.037121 4 C pz 90 -5.037121 5 C pz + 63 -2.443128 4 C pz 81 2.443128 5 C pz + 54 -1.891815 3 C pz 108 1.891815 6 C pz + 126 1.891815 7 C pz 180 -1.891815 10 C pz + 18 -1.080950 1 C pz 36 1.080950 2 C pz + + Vector 126 Occ=0.000000D+00 E= 8.884830D-01 Symmetry=b1g + MO Center= -3.8D-11, -1.8D-10, -1.3D-16, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.729427 4 C py 89 -17.729427 5 C py + 15 -9.076599 1 C s 33 9.076599 2 C s + 141 9.076599 8 C s 159 -9.076599 9 C s + 51 7.884987 3 C s 105 -7.884987 6 C s + 123 7.884987 7 C s 177 -7.884987 10 C s + + Vector 127 Occ=0.000000D+00 E= 8.944093D-01 Symmetry=b2u + MO Center= 4.2D-11, -1.1D-11, -5.5D-17, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.546352 1 C s 33 5.546352 2 C s + 141 -5.546352 8 C s 159 -5.546352 9 C s + 71 3.762139 4 C py 89 3.762139 5 C py + 51 -2.686610 3 C s 105 -2.686610 6 C s + 123 2.686610 7 C s 177 2.686610 10 C s + + Vector 128 Occ=0.000000D+00 E= 8.962741D-01 Symmetry=b3u + MO Center= -6.5D-12, 1.9D-10, -4.1D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 23.351348 1 C s 33 -23.351348 2 C s + 141 23.351348 8 C s 159 -23.351348 9 C s + 69 20.474628 4 C s 87 -20.474628 5 C s + 17 9.178026 1 C py 35 -9.178026 2 C py + 143 -9.178026 8 C py 161 9.178026 9 C py + + Vector 129 Occ=0.000000D+00 E= 9.031157D-01 Symmetry=b2u + MO Center= 3.9D-11, 2.8D-11, 1.2D-19, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 25.448891 3 C s 105 25.448891 6 C s + 123 -25.448891 7 C s 177 -25.448891 10 C s + 15 -12.690457 1 C s 33 -12.690457 2 C s + 141 12.690457 8 C s 159 12.690457 9 C s + 71 9.261062 4 C py 89 9.261062 5 C py + + Vector 130 Occ=0.000000D+00 E= 9.099220D-01 Symmetry=ag + MO Center= 9.7D-13, -1.8D-11, 7.2D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.525914 3 C s 69 -6.498270 4 C s + 87 -6.498270 5 C s 105 6.525914 6 C s + 123 6.525914 7 C s 177 6.525914 10 C s + 15 -3.406329 1 C s 33 -3.406329 2 C s + 141 -3.406329 8 C s 159 -3.406329 9 C s + + Vector 131 Occ=0.000000D+00 E= 9.157970D-01 Symmetry=b1g + MO Center= -3.0D-11, -1.4D-12, 5.5D-16, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 14.350479 3 C py 107 -14.350479 6 C py + 125 -14.350479 7 C py 179 14.350479 10 C py + 16 -11.205047 1 C px 34 -11.205047 2 C px + 142 11.205047 8 C px 160 11.205047 9 C px + 39 -9.830805 3 C s 93 9.830805 6 C s + + Vector 132 Occ=0.000000D+00 E= 9.389619D-01 Symmetry=b2u + MO Center= -3.1D-12, 3.1D-13, -1.7D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.602427 3 C s 105 11.602427 6 C s + 123 -11.602427 7 C s 177 -11.602427 10 C s + 15 -6.340261 1 C s 33 -6.340261 2 C s + 141 6.340261 8 C s 159 6.340261 9 C s + 71 4.000652 4 C py 89 4.000652 5 C py + + Vector 133 Occ=0.000000D+00 E= 9.843195D-01 Symmetry=b3u + MO Center= 1.0D-12, -1.8D-10, -4.2D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 26.457394 4 C px 88 26.457394 5 C px + 16 -12.807045 1 C px 34 -12.807045 2 C px + 142 -12.807045 8 C px 160 -12.807045 9 C px + 53 12.712003 3 C py 107 -12.712003 6 C py + 125 12.712003 7 C py 179 -12.712003 10 C py + + Vector 134 Occ=0.000000D+00 E= 9.898331D-01 Symmetry=b1g + MO Center= 3.1D-12, 1.8D-10, -4.0D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.305510 4 C py 89 -15.305510 5 C py + 53 13.313574 3 C py 107 -13.313574 6 C py + 125 -13.313574 7 C py 179 13.313574 10 C py + 16 -11.042619 1 C px 34 -11.042619 2 C px + 142 11.042619 8 C px 160 11.042619 9 C px + + Vector 135 Occ=0.000000D+00 E= 1.092394D+00 Symmetry=b3u + MO Center= -6.0D-13, 9.4D-13, -7.9D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 10.165973 4 C px 88 10.165973 5 C px + 53 7.299895 3 C py 107 -7.299895 6 C py + 125 7.299895 7 C py 179 -7.299895 10 C py + 69 -6.569856 4 C s 87 6.569856 5 C s + 57 5.889541 4 C s 75 -5.889541 5 C s + + Vector 136 Occ=0.000000D+00 E= 1.151031D+00 Symmetry=b2u + MO Center= 7.7D-13, -1.2D-12, 5.0D-18, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.897799 3 C s 93 2.897799 6 C s + 111 -2.897799 7 C s 165 -2.897799 10 C s + 71 2.431538 4 C py 89 2.431538 5 C py + 62 2.411614 4 C py 80 2.411614 5 C py + 3 -1.711183 1 C s 21 -1.711183 2 C s + + Vector 137 Occ=0.000000D+00 E= 1.161198D+00 Symmetry=b1g + MO Center= -2.0D-12, -5.2D-13, -3.8D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.009736 3 C py 107 -7.009736 6 C py + 125 -7.009736 7 C py 179 7.009736 10 C py + 71 6.361384 4 C py 89 -6.361384 5 C py + 16 -5.847111 1 C px 34 -5.847111 2 C px + 142 5.847111 8 C px 160 5.847111 9 C px + + Vector 138 Occ=0.000000D+00 E= 1.193639D+00 Symmetry=ag + MO Center= 2.0D-13, 1.1D-12, -8.3D-19, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 9.381555 4 C s 75 9.381555 5 C s + 39 -5.249428 3 C s 93 -5.249428 6 C s + 111 -5.249428 7 C s 165 -5.249428 10 C s + 69 4.771703 4 C s 87 4.771703 5 C s + 51 -3.805611 3 C s 105 -3.805611 6 C s + + Vector 139 Occ=0.000000D+00 E= 1.215023D+00 Symmetry=b3g + MO Center= -2.4D-13, 4.2D-13, 4.8D-17, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.218143 13 H pz 200 0.218143 14 H pz + 205 -0.218143 15 H pz 220 -0.218143 18 H pz + 65 0.195939 4 C d -1 83 0.195939 5 C d -1 + 49 0.193186 3 C d 1 103 -0.193186 6 C d 1 + 121 0.193186 7 C d 1 175 -0.193186 10 C d 1 + + Vector 140 Occ=0.000000D+00 E= 1.260821D+00 Symmetry=b1u + MO Center= -2.2D-13, -1.4D-14, 6.6D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.254285 11 H pz 190 0.254285 12 H pz + 210 0.254285 16 H pz 215 0.254285 17 H pz + 11 -0.229173 1 C d -1 29 -0.229173 2 C d -1 + 137 0.229173 8 C d -1 155 0.229173 9 C d -1 + 67 0.179078 4 C d 1 85 -0.179078 5 C d 1 + + Vector 141 Occ=0.000000D+00 E= 1.292503D+00 Symmetry=b1u + MO Center= -1.4D-14, 4.6D-13, -1.2D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.308153 4 C d 1 85 -0.308153 5 C d 1 + 13 0.260529 1 C d 1 31 -0.260529 2 C d 1 + 139 0.260529 8 C d 1 157 -0.260529 9 C d 1 + 47 0.184488 3 C d -1 101 0.184488 6 C d -1 + 119 -0.184488 7 C d -1 173 -0.184488 10 C d -1 + + Vector 142 Occ=0.000000D+00 E= 1.293241D+00 Symmetry=au + MO Center= 1.5D-13, 5.2D-13, -2.1D-16, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.289887 13 H pz 200 -0.289887 14 H pz + 205 0.289887 15 H pz 220 -0.289887 18 H pz + 49 0.233093 3 C d 1 103 0.233093 6 C d 1 + 121 -0.233093 7 C d 1 175 -0.233093 10 C d 1 + 65 0.160252 4 C d -1 83 -0.160252 5 C d -1 + + Vector 143 Occ=0.000000D+00 E= 1.319604D+00 Symmetry=b3g + MO Center= -2.7D-13, -4.5D-13, 4.1D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.278346 4 C d -1 83 0.278346 5 C d -1 + 47 -0.244091 3 C d -1 101 -0.244091 6 C d -1 + 119 -0.244091 7 C d -1 173 -0.244091 10 C d -1 + 11 0.203112 1 C d -1 29 0.203112 2 C d -1 + 137 0.203112 8 C d -1 155 0.203112 9 C d -1 + + Vector 144 Occ=0.000000D+00 E= 1.323769D+00 Symmetry=ag + MO Center= -1.5D-12, 1.9D-12, -8.4D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.963984 3 C px 97 -2.963984 6 C px + 115 -2.963984 7 C px 169 2.963984 10 C px + 61 -2.485026 4 C px 79 2.485026 5 C px + 51 2.007074 3 C s 105 2.007074 6 C s + 123 2.007074 7 C s 177 2.007074 10 C s + + Vector 145 Occ=0.000000D+00 E= 1.324471D+00 Symmetry=b2g + MO Center= 1.3D-13, -3.3D-13, -3.4D-17, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.624311 4 C pz 90 -0.624311 5 C pz + 185 -0.241774 11 H pz 190 0.241774 12 H pz + 210 -0.241774 16 H pz 215 0.241774 17 H pz + 54 -0.222042 3 C pz 108 0.222042 6 C pz + 126 0.222042 7 C pz 180 -0.222042 10 C pz + + Vector 146 Occ=0.000000D+00 E= 1.333282D+00 Symmetry=b3g + MO Center= 9.0D-14, -7.6D-14, 3.5D-17, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.269887 1 C d 1 31 -0.269887 2 C d 1 + 139 -0.269887 8 C d 1 157 0.269887 9 C d 1 + 185 -0.218992 11 H pz 190 -0.218992 12 H pz + 210 0.218992 16 H pz 215 0.218992 17 H pz + 195 0.207941 13 H pz 200 0.207941 14 H pz + + Vector 147 Occ=0.000000D+00 E= 1.345894D+00 Symmetry=b2u + MO Center= 1.0D-12, -1.9D-12, -1.2D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.894949 3 C s 93 5.894949 6 C s + 111 -5.894949 7 C s 165 -5.894949 10 C s + 62 4.965275 4 C py 80 4.965275 5 C py + 43 4.798826 3 C px 97 -4.798826 6 C px + 115 4.798826 7 C px 169 -4.798826 10 C px + + Vector 148 Occ=0.000000D+00 E= 1.380127D+00 Symmetry=b1u + MO Center= 6.9D-14, -3.3D-13, 1.3D-16, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 -0.298891 13 H pz 200 -0.298891 14 H pz + 205 -0.298891 15 H pz 220 -0.298891 18 H pz + 67 0.276114 4 C d 1 85 -0.276114 5 C d 1 + 45 0.171597 3 C pz 99 0.171597 6 C pz + 117 0.171597 7 C pz 171 0.171597 10 C pz + + Vector 149 Occ=0.000000D+00 E= 1.385435D+00 Symmetry=au + MO Center= 2.6D-13, -1.6D-13, -4.7D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.257242 3 C d -1 65 -0.257607 4 C d -1 + 83 0.257607 5 C d -1 101 -0.257242 6 C d -1 + 119 -0.257242 7 C d -1 173 0.257242 10 C d -1 + 185 -0.232906 11 H pz 190 0.232906 12 H pz + 210 0.232906 16 H pz 215 -0.232906 17 H pz + + Vector 150 Occ=0.000000D+00 E= 1.408780D+00 Symmetry=b1g + MO Center= 4.7D-14, 2.9D-14, 4.9D-16, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.826266 3 C py 107 -5.826266 6 C py + 125 -5.826266 7 C py 179 5.826266 10 C py + 62 -5.728470 4 C py 80 5.728470 5 C py + 16 -4.633449 1 C px 34 -4.633449 2 C px + 142 4.633449 8 C px 160 4.633449 9 C px + + Vector 151 Occ=0.000000D+00 E= 1.421223D+00 Symmetry=b3u + MO Center= 8.2D-13, 9.7D-13, 3.7D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 13.194585 4 C px 79 13.194585 5 C px + 15 10.647249 1 C s 33 -10.647249 2 C s + 69 10.602448 4 C s 87 -10.602448 5 C s + 141 10.647249 8 C s 159 -10.647249 9 C s + 39 6.850886 3 C s 93 -6.850886 6 C s + + Vector 152 Occ=0.000000D+00 E= 1.602619D+00 Symmetry=b3u + MO Center= 3.3D-13, 7.6D-13, 1.3D-18, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 23.514017 4 C s 75 -23.514017 5 C s + 3 -12.994505 1 C s 21 12.994505 2 C s + 129 -12.994505 8 C s 147 12.994505 9 C s + 39 -10.257435 3 C s 93 10.257435 6 C s + 111 10.257435 7 C s 165 -10.257435 10 C s + + Vector 153 Occ=0.000000D+00 E= 1.659324D+00 Symmetry=b1g + MO Center= 1.6D-13, -1.0D-12, 8.6D-18, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 18.696847 3 C s 93 -18.696847 6 C s + 111 18.696847 7 C s 165 -18.696847 10 C s + 62 18.201095 4 C py 80 -18.201095 5 C py + 3 14.526740 1 C s 21 -14.526740 2 C s + 129 -14.526740 8 C s 147 14.526740 9 C s + + Vector 154 Occ=0.000000D+00 E= 1.710363D+00 Symmetry=ag + MO Center= -4.0D-14, -1.0D-15, 8.0D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.902443 4 C s 87 4.902443 5 C s + 51 -2.565872 3 C s 105 -2.565872 6 C s + 123 -2.565872 7 C s 177 -2.565872 10 C s + 70 -0.672452 4 C px 88 0.672452 5 C px + 52 -0.624298 3 C px 53 -0.624734 3 C py + + Vector 155 Occ=0.000000D+00 E= 1.712263D+00 Symmetry=b2g + MO Center= -2.1D-14, -9.9D-14, 6.6D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.284278 4 C pz 81 -1.284278 5 C pz + 45 -0.861935 3 C pz 99 0.861935 6 C pz + 117 0.861935 7 C pz 171 -0.861935 10 C pz + 9 -0.714625 1 C pz 27 0.714625 2 C pz + 135 -0.714625 8 C pz 153 0.714625 9 C pz + + Vector 156 Occ=0.000000D+00 E= 1.722170D+00 Symmetry=b2u + MO Center= 3.0D-13, -1.4D-13, 1.8D-17, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.262855 3 C s 105 1.262855 6 C s + 123 -1.262855 7 C s 177 -1.262855 10 C s + 44 -0.830346 3 C py 98 -0.830346 6 C py + 116 -0.830346 7 C py 170 -0.830346 10 C py + 15 -0.742091 1 C s 33 -0.742091 2 C s + + Vector 157 Occ=0.000000D+00 E= 1.753137D+00 Symmetry=ag + MO Center= 1.3D-14, -1.1D-14, 2.4D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.923422 4 C s 87 1.923422 5 C s + 51 -0.888315 3 C s 105 -0.888315 6 C s + 123 -0.888315 7 C s 177 -0.888315 10 C s + 3 -0.704620 1 C s 21 -0.704620 2 C s + 129 -0.704620 8 C s 147 -0.704620 9 C s + + Vector 158 Occ=0.000000D+00 E= 1.756804D+00 Symmetry=au + MO Center= 4.2D-14, 3.9D-13, 1.6D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.690700 1 C pz 27 -0.690700 2 C pz + 135 -0.690700 8 C pz 153 0.690700 9 C pz + 18 -0.464699 1 C pz 36 0.464699 2 C pz + 144 0.464699 8 C pz 162 -0.464699 9 C pz + 45 0.448538 3 C pz 99 -0.448538 6 C pz + + Vector 159 Occ=0.000000D+00 E= 1.780904D+00 Symmetry=b1u + MO Center= 4.1D-14, 1.0D-13, -8.7D-18, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.472118 3 C pz 99 0.472118 6 C pz + 117 0.472118 7 C pz 171 0.472118 10 C pz + 63 -0.416403 4 C pz 81 -0.416403 5 C pz + 67 -0.388454 4 C d 1 85 0.388454 5 C d 1 + 195 -0.286443 13 H pz 200 -0.286443 14 H pz + + Vector 160 Occ=0.000000D+00 E= 1.819010D+00 Symmetry=b2g + MO Center= 1.8D-14, -2.6D-13, 4.3D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.670837 4 C pz 90 -0.670837 5 C pz + 63 -0.528722 4 C pz 81 0.528722 5 C pz + 9 -0.360198 1 C pz 27 0.360198 2 C pz + 135 -0.360198 8 C pz 153 0.360198 9 C pz + 47 0.353085 3 C d -1 101 -0.353085 6 C d -1 + + Vector 161 Occ=0.000000D+00 E= 1.820781D+00 Symmetry=b2u + MO Center= 1.9D-14, 5.1D-14, 1.1D-20, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.536597 3 C s 105 3.536597 6 C s + 123 -3.536597 7 C s 177 -3.536597 10 C s + 15 -2.147208 1 C s 33 -2.147208 2 C s + 141 2.147208 8 C s 159 2.147208 9 C s + 71 1.472505 4 C py 89 1.472505 5 C py + + Vector 162 Occ=0.000000D+00 E= 1.822812D+00 Symmetry=b1g + MO Center= -2.8D-12, 1.4D-13, 1.1D-17, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.733780 4 C py 89 -5.733780 5 C py + 39 4.620941 3 C s 93 -4.620941 6 C s + 111 4.620941 7 C s 165 -4.620941 10 C s + 3 4.464428 1 C s 21 -4.464428 2 C s + 129 -4.464428 8 C s 147 4.464428 9 C s + + Vector 163 Occ=0.000000D+00 E= 1.829385D+00 Symmetry=ag + MO Center= -9.0D-13, 1.0D-12, 9.7D-18, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.451198 4 C s 87 9.451198 5 C s + 51 -5.464444 3 C s 105 -5.464444 6 C s + 123 -5.464444 7 C s 177 -5.464444 10 C s + 70 -2.174805 4 C px 88 2.174805 5 C px + 57 1.537991 4 C s 75 1.537991 5 C s + + Vector 164 Occ=0.000000D+00 E= 1.836791D+00 Symmetry=b2u + MO Center= 2.3D-12, 9.6D-13, -2.4D-17, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.560098 1 C s 33 2.560098 2 C s + 141 -2.560098 8 C s 159 -2.560098 9 C s + 51 -2.284980 3 C s 105 -2.284980 6 C s + 123 2.284980 7 C s 177 2.284980 10 C s + 39 2.189972 3 C s 93 2.189972 6 C s + + Vector 165 Occ=0.000000D+00 E= 1.838277D+00 Symmetry=b3g + MO Center= -5.4D-14, -9.7D-14, -6.6D-18, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.403647 4 C d -1 83 0.403647 5 C d -1 + 45 0.368407 3 C pz 99 0.368407 6 C pz + 117 -0.368407 7 C pz 171 -0.368407 10 C pz + 195 -0.357570 13 H pz 200 -0.357570 14 H pz + 205 0.357570 15 H pz 220 0.357570 18 H pz + + Vector 166 Occ=0.000000D+00 E= 1.861870D+00 Symmetry=ag + MO Center= -1.1D-12, 1.5D-12, -8.7D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.650601 3 C s 105 2.650601 6 C s + 123 2.650601 7 C s 177 2.650601 10 C s + 15 -2.360158 1 C s 33 -2.360158 2 C s + 141 -2.360158 8 C s 159 -2.360158 9 C s + 44 0.866455 3 C py 98 0.866455 6 C py + + Vector 167 Occ=0.000000D+00 E= 1.879183D+00 Symmetry=b1g + MO Center= -1.8D-13, 7.4D-14, 2.4D-16, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 6.186961 3 C s 93 -6.186961 6 C s + 111 6.186961 7 C s 165 -6.186961 10 C s + 62 5.814914 4 C py 80 -5.814914 5 C py + 71 4.504038 4 C py 89 -4.504038 5 C py + 15 -2.158523 1 C s 33 2.158523 2 C s + + Vector 168 Occ=0.000000D+00 E= 1.882450D+00 Symmetry=b3u + MO Center= 1.9D-12, -1.1D-13, 1.1D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 8.065860 4 C px 88 8.065860 5 C px + 69 3.954952 4 C s 87 -3.954952 5 C s + 51 3.691137 3 C s 105 -3.691137 6 C s + 123 -3.691137 7 C s 177 3.691137 10 C s + 15 3.443128 1 C s 33 -3.443128 2 C s + + Vector 169 Occ=0.000000D+00 E= 1.885151D+00 Symmetry=b3u + MO Center= -2.3D-13, -9.2D-16, 3.8D-17, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.094338 1 C s 33 -5.094338 2 C s + 141 5.094338 8 C s 159 -5.094338 9 C s + 70 4.067159 4 C px 88 4.067159 5 C px + 16 -3.207208 1 C px 34 -3.207208 2 C px + 142 -3.207208 8 C px 160 -3.207208 9 C px + + Vector 170 Occ=0.000000D+00 E= 1.896372D+00 Symmetry=b2u + MO Center= 6.3D-14, -3.8D-12, -4.5D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.813851 1 C s 21 2.813851 2 C s + 129 -2.813851 8 C s 147 -2.813851 9 C s + 39 -2.185967 3 C s 93 -2.185967 6 C s + 111 2.185967 7 C s 165 2.185967 10 C s + 44 1.743675 3 C py 98 1.743675 6 C py + + Vector 171 Occ=0.000000D+00 E= 1.972445D+00 Symmetry=au + MO Center= -6.9D-13, 7.4D-14, 3.0D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.363094 13 H pz 200 -0.363094 14 H pz + 205 0.363094 15 H pz 220 -0.363094 18 H pz + 49 -0.265886 3 C d 1 103 -0.265886 6 C d 1 + 121 0.265886 7 C d 1 175 0.265886 10 C d 1 + 65 -0.255611 4 C d -1 83 0.255611 5 C d -1 + + Vector 172 Occ=0.000000D+00 E= 1.983099D+00 Symmetry=b3g + MO Center= 6.7D-13, 1.5D-11, 8.4D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.408237 11 H pz 190 0.408237 12 H pz + 210 -0.408237 16 H pz 215 -0.408237 17 H pz + 11 0.269990 1 C d -1 29 0.269990 2 C d -1 + 137 0.269990 8 C d -1 155 0.269990 9 C d -1 + 13 0.220672 1 C d 1 31 -0.220672 2 C d 1 + + Vector 173 Occ=0.000000D+00 E= 1.985313D+00 Symmetry=b1u + MO Center= -1.2D-13, -1.5D-11, -3.9D-20, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.395413 11 H pz 190 0.395413 12 H pz + 210 0.395413 16 H pz 215 0.395413 17 H pz + 11 0.288408 1 C d -1 29 0.288408 2 C d -1 + 137 -0.288408 8 C d -1 155 -0.288408 9 C d -1 + 195 0.225513 13 H pz 200 0.225513 14 H pz + + Vector 174 Occ=0.000000D+00 E= 1.994588D+00 Symmetry=ag + MO Center= 1.4D-13, 1.0D-13, 2.2D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.647951 4 C s 75 4.647951 5 C s + 69 -3.047189 4 C s 87 -3.047189 5 C s + 61 -2.623564 4 C px 79 2.623564 5 C px + 51 2.239660 3 C s 105 2.239660 6 C s + 123 2.239660 7 C s 177 2.239660 10 C s + + Vector 175 Occ=0.000000D+00 E= 2.002063D+00 Symmetry=b3u + MO Center= 1.5D-12, -1.4D-12, 2.6D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.683666 1 C s 33 -7.683666 2 C s + 69 7.712887 4 C s 87 -7.712887 5 C s + 141 7.683666 8 C s 159 -7.683666 9 C s + 57 -3.345239 4 C s 75 3.345239 5 C s + 17 2.889353 1 C py 35 -2.889353 2 C py + + Vector 176 Occ=0.000000D+00 E= 2.058133D+00 Symmetry=ag + MO Center= -2.6D-12, -9.5D-12, 1.5D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.857294 4 C s 87 9.857294 5 C s + 51 -8.097158 3 C s 105 -8.097158 6 C s + 123 -8.097158 7 C s 177 -8.097158 10 C s + 15 3.162150 1 C s 33 3.162150 2 C s + 141 3.162150 8 C s 159 3.162150 9 C s + + Vector 177 Occ=0.000000D+00 E= 2.077848D+00 Symmetry=b2g + MO Center= -2.6D-14, -7.8D-14, -1.9D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.939495 4 C pz 90 -0.939495 5 C pz + 49 -0.387212 3 C d 1 103 -0.387212 6 C d 1 + 121 -0.387212 7 C d 1 175 -0.387212 10 C d 1 + 195 0.350675 13 H pz 200 -0.350675 14 H pz + 205 -0.350675 15 H pz 220 0.350675 18 H pz + + Vector 178 Occ=0.000000D+00 E= 2.114568D+00 Symmetry=b2u + MO Center= 3.7D-12, 8.7D-12, 6.4D-19, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.991822 3 C s 105 10.991822 6 C s + 123 -10.991822 7 C s 177 -10.991822 10 C s + 15 -5.681071 1 C s 33 -5.681071 2 C s + 141 5.681071 8 C s 159 5.681071 9 C s + 71 4.451633 4 C py 89 4.451633 5 C py + + Vector 179 Occ=0.000000D+00 E= 2.150825D+00 Symmetry=b1g + MO Center= -2.9D-12, 3.9D-13, 5.2D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 5.960791 4 C py 80 -5.960791 5 C py + 71 4.778940 4 C py 89 -4.778940 5 C py + 44 3.472656 3 C py 51 3.464913 3 C s + 98 -3.472656 6 C py 105 -3.464913 6 C s + 116 -3.472656 7 C py 123 3.464913 7 C s + + Vector 180 Occ=0.000000D+00 E= 2.178303D+00 Symmetry=b3u + MO Center= 1.1D-12, -1.5D-13, 2.0D-18, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 16.633425 4 C px 88 16.633425 5 C px + 53 9.102947 3 C py 107 -9.102947 6 C py + 125 9.102947 7 C py 179 -9.102947 10 C py + 16 -8.679944 1 C px 34 -8.679944 2 C px + 142 -8.679944 8 C px 160 -8.679944 9 C px + + Vector 181 Occ=0.000000D+00 E= 2.187285D+00 Symmetry=b1g + MO Center= 6.2D-12, -4.8D-13, 3.2D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.049006 3 C py 107 -6.049006 6 C py + 125 -6.049006 7 C py 179 6.049006 10 C py + 16 -4.463080 1 C px 34 -4.463080 2 C px + 142 4.463080 8 C px 160 4.463080 9 C px + 71 2.389472 4 C py 89 -2.389472 5 C py + + Vector 182 Occ=0.000000D+00 E= 2.188274D+00 Symmetry=b2u + MO Center= -6.8D-12, 2.1D-13, 3.9D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.553728 3 C s 105 5.553728 6 C s + 123 -5.553728 7 C s 177 -5.553728 10 C s + 15 -3.533023 1 C s 33 -3.533023 2 C s + 141 3.533023 8 C s 159 3.533023 9 C s + 52 2.362965 3 C px 106 -2.362965 6 C px + + Vector 183 Occ=0.000000D+00 E= 2.204312D+00 Symmetry=ag + MO Center= 1.6D-12, -2.3D-13, 9.9D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.275807 4 C s 75 4.275807 5 C s + 3 -1.786368 1 C s 21 -1.786368 2 C s + 44 -1.784965 3 C py 98 -1.784965 6 C py + 116 1.784965 7 C py 129 -1.786368 8 C s + 147 -1.786368 9 C s 170 1.784965 10 C py + + Vector 184 Occ=0.000000D+00 E= 2.204388D+00 Symmetry=b1u + MO Center= 9.7D-14, 6.2D-14, -9.9D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.354264 3 C d 1 103 -0.354264 6 C d 1 + 121 -0.354264 7 C d 1 175 0.354264 10 C d 1 + 47 -0.321129 3 C d -1 101 -0.321129 6 C d -1 + 119 0.321129 7 C d -1 173 0.321129 10 C d -1 + 195 -0.251728 13 H pz 200 -0.251728 14 H pz + + Vector 185 Occ=0.000000D+00 E= 2.205167D+00 Symmetry=b3u + MO Center= -1.5D-12, 1.7D-12, 1.3D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 2.839937 4 C s 75 -2.839937 5 C s + 61 2.454328 4 C px 79 2.454328 5 C px + 3 -2.173800 1 C s 21 2.173800 2 C s + 129 -2.173800 8 C s 147 2.173800 9 C s + 69 -2.154375 4 C s 87 2.154375 5 C s + + Vector 186 Occ=0.000000D+00 E= 2.263345D+00 Symmetry=b1g + MO Center= 5.9D-12, -4.9D-13, -1.3D-17, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 12.212781 4 C py 89 -12.212781 5 C py + 53 8.298768 3 C py 107 -8.298768 6 C py + 125 -8.298768 7 C py 179 8.298768 10 C py + 16 -7.272745 1 C px 34 -7.272745 2 C px + 142 7.272745 8 C px 160 7.272745 9 C px + + Vector 187 Occ=0.000000D+00 E= 2.270314D+00 Symmetry=b2u + MO Center= -6.1D-12, 2.9D-13, 9.6D-19, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.648313 3 C s 105 2.648313 6 C s + 123 -2.648313 7 C s 177 -2.648313 10 C s + 62 2.224315 4 C py 80 2.224315 5 C py + 3 2.162629 1 C s 21 2.162629 2 C s + 129 -2.162629 8 C s 147 -2.162629 9 C s + + Vector 188 Occ=0.000000D+00 E= 2.279614D+00 Symmetry=b2g + MO Center= -1.9D-14, 1.4D-13, -1.0D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.647432 4 C d 1 85 0.647432 5 C d 1 + 72 0.548839 4 C pz 90 -0.548839 5 C pz + 13 0.287324 1 C d 1 31 0.287324 2 C d 1 + 139 0.287324 8 C d 1 157 0.287324 9 C d 1 + 11 -0.247354 1 C d -1 29 0.247354 2 C d -1 + + Vector 189 Occ=0.000000D+00 E= 2.320102D+00 Symmetry=b3g + MO Center= -1.9D-14, 4.8D-13, 7.1D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.441742 3 C d -1 101 0.441742 6 C d -1 + 119 0.441742 7 C d -1 173 0.441742 10 C d -1 + 11 0.335681 1 C d -1 29 0.335681 2 C d -1 + 137 0.335681 8 C d -1 155 0.335681 9 C d -1 + 65 0.259761 4 C d -1 83 0.259761 5 C d -1 + + Vector 190 Occ=0.000000D+00 E= 2.323574D+00 Symmetry=au + MO Center= -4.1D-14, 6.8D-15, 7.4D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.470735 1 C d 1 31 0.470735 2 C d 1 + 139 -0.470735 8 C d 1 157 -0.470735 9 C d 1 + 65 -0.395670 4 C d -1 83 0.395670 5 C d -1 + 185 0.195269 11 H pz 190 -0.195269 12 H pz + 210 -0.195269 16 H pz 215 0.195269 17 H pz + + Vector 191 Occ=0.000000D+00 E= 2.385001D+00 Symmetry=b3u + MO Center= -1.3D-12, -3.1D-12, -3.1D-18, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.699343 4 C s 87 -7.699343 5 C s + 15 7.446460 1 C s 33 -7.446460 2 C s + 141 7.446460 8 C s 159 -7.446460 9 C s + 61 6.969791 4 C px 79 6.969791 5 C px + 39 3.773335 3 C s 93 -3.773335 6 C s + + Vector 192 Occ=0.000000D+00 E= 2.393752D+00 Symmetry=b1u + MO Center= -5.5D-14, -3.7D-13, -1.8D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.379829 3 C d -1 101 0.379829 6 C d -1 + 119 -0.379829 7 C d -1 173 -0.379829 10 C d -1 + 11 0.347095 1 C d -1 29 0.347095 2 C d -1 + 137 -0.347095 8 C d -1 155 -0.347095 9 C d -1 + 49 0.294344 3 C d 1 103 -0.294344 6 C d 1 + + Vector 193 Occ=0.000000D+00 E= 2.414646D+00 Symmetry=b1g + MO Center= 5.9D-14, 3.9D-12, -3.3D-19, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.581393 3 C py 107 -2.581393 6 C py + 125 -2.581393 7 C py 179 2.581393 10 C py + 71 2.104922 4 C py 89 -2.104922 5 C py + 16 -1.430635 1 C px 34 -1.430635 2 C px + 142 1.430635 8 C px 160 1.430635 9 C px + + Vector 194 Occ=0.000000D+00 E= 2.426441D+00 Symmetry=ag + MO Center= 9.7D-13, -6.0D-14, 1.8D-16, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -4.268191 4 C s 87 -4.268191 5 C s + 51 3.888491 3 C s 105 3.888491 6 C s + 123 3.888491 7 C s 177 3.888491 10 C s + 57 -2.576880 4 C s 75 -2.576880 5 C s + 15 -1.752498 1 C s 33 -1.752498 2 C s + + Vector 195 Occ=0.000000D+00 E= 2.428986D+00 Symmetry=b3g + MO Center= -6.2D-14, -2.1D-13, 3.3D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.459247 4 C d -1 83 -0.459247 5 C d -1 + 49 0.436464 3 C d 1 103 -0.436464 6 C d 1 + 121 0.436464 7 C d 1 175 -0.436464 10 C d 1 + 195 -0.228872 13 H pz 200 -0.228872 14 H pz + 205 0.228872 15 H pz 220 0.228872 18 H pz + + Vector 196 Occ=0.000000D+00 E= 2.480633D+00 Symmetry=b2g + MO Center= 6.9D-14, 1.4D-13, -1.7D-17, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.427837 1 C d 1 31 0.427837 2 C d 1 + 139 0.427837 8 C d 1 157 0.427837 9 C d 1 + 72 0.420029 4 C pz 90 -0.420029 5 C pz + 11 0.310484 1 C d -1 29 -0.310484 2 C d -1 + 137 -0.310484 8 C d -1 155 0.310484 9 C d -1 + + Vector 197 Occ=0.000000D+00 E= 2.532645D+00 Symmetry=au + MO Center= 1.2D-13, -7.6D-14, -1.0D-16, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.468257 1 C d -1 29 -0.468257 2 C d -1 + 137 0.468257 8 C d -1 155 -0.468257 9 C d -1 + 49 -0.302551 3 C d 1 103 -0.302551 6 C d 1 + 121 0.302551 7 C d 1 175 0.302551 10 C d 1 + 47 -0.260267 3 C d -1 101 0.260267 6 C d -1 + + Vector 198 Occ=0.000000D+00 E= 2.575450D+00 Symmetry=b3u + MO Center= 3.7D-13, -4.4D-14, 1.1D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 7.986196 4 C s 75 -7.986196 5 C s + 15 -5.620154 1 C s 33 5.620154 2 C s + 141 -5.620154 8 C s 159 5.620154 9 C s + 69 -4.554490 4 C s 87 4.554490 5 C s + 61 3.581735 4 C px 79 3.581735 5 C px + + Vector 199 Occ=0.000000D+00 E= 2.631753D+00 Symmetry=b2u + MO Center= -1.2D-16, 4.5D-13, -9.4D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 3.475215 3 C s 93 3.475215 6 C s + 111 -3.475215 7 C s 165 -3.475215 10 C s + 51 -2.220489 3 C s 105 -2.220489 6 C s + 123 2.220489 7 C s 177 2.220489 10 C s + 62 1.967785 4 C py 80 1.967785 5 C py + + Vector 200 Occ=0.000000D+00 E= 2.644111D+00 Symmetry=b1g + MO Center= 6.6D-13, -3.8D-13, 3.0D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.182471 1 C s 21 -3.182471 2 C s + 129 -3.182471 8 C s 147 3.182471 9 C s + 71 1.930247 4 C py 89 -1.930247 5 C py + 15 -1.900828 1 C s 33 1.900828 2 C s + 141 1.900828 8 C s 159 -1.900828 9 C s + + Vector 201 Occ=0.000000D+00 E= 2.659197D+00 Symmetry=au + MO Center= 4.7D-14, 4.2D-14, 1.2D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.523954 4 C d -1 83 -0.523954 5 C d -1 + 13 0.346891 1 C d 1 31 0.346891 2 C d 1 + 139 -0.346891 8 C d 1 157 -0.346891 9 C d 1 + 47 0.323935 3 C d -1 101 -0.323935 6 C d -1 + 119 -0.323935 7 C d -1 173 0.323935 10 C d -1 + + Vector 202 Occ=0.000000D+00 E= 2.679985D+00 Symmetry=ag + MO Center= 3.1D-14, -3.7D-13, -3.2D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 3.912934 4 C s 75 3.912934 5 C s + 39 -3.343828 3 C s 93 -3.343828 6 C s + 111 -3.343828 7 C s 165 -3.343828 10 C s + 51 1.601812 3 C s 105 1.601812 6 C s + 123 1.601812 7 C s 177 1.601812 10 C s + + Vector 203 Occ=0.000000D+00 E= 2.695268D+00 Symmetry=b2g + MO Center= 5.7D-14, -3.1D-13, 9.7D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.518348 4 C d 1 85 0.518348 5 C d 1 + 47 -0.382728 3 C d -1 101 0.382728 6 C d -1 + 119 -0.382728 7 C d -1 173 0.382728 10 C d -1 + 11 0.289851 1 C d -1 29 -0.289851 2 C d -1 + 137 -0.289851 8 C d -1 155 0.289851 9 C d -1 + + Vector 204 Occ=0.000000D+00 E= 2.759590D+00 Symmetry=b2u + MO Center= -4.7D-13, 2.7D-14, 2.1D-18, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.384362 3 C s 105 3.384362 6 C s + 123 -3.384362 7 C s 177 -3.384362 10 C s + 71 1.354527 4 C py 89 1.354527 5 C py + 52 1.175263 3 C px 106 -1.175263 6 C px + 124 1.175263 7 C px 178 -1.175263 10 C px + + Vector 205 Occ=0.000000D+00 E= 2.784669D+00 Symmetry=ag + MO Center= -1.3D-12, 1.9D-12, -8.6D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.665750 4 C s 87 1.665750 5 C s + 51 -1.326451 3 C s 105 -1.326451 6 C s + 123 -1.326451 7 C s 177 -1.326451 10 C s + 3 -0.817501 1 C s 21 -0.817501 2 C s + 129 -0.817501 8 C s 147 -0.817501 9 C s + + Vector 206 Occ=0.000000D+00 E= 2.801614D+00 Symmetry=b2u + MO Center= 5.9D-14, -2.1D-12, -7.8D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.454186 4 C py 89 1.454186 5 C py + 15 1.177847 1 C s 33 1.177847 2 C s + 141 -1.177847 8 C s 159 -1.177847 9 C s + 182 0.823843 11 H s 187 0.823843 12 H s + 207 -0.823843 16 H s 212 -0.823843 17 H s + + Vector 207 Occ=0.000000D+00 E= 2.812497D+00 Symmetry=b3u + MO Center= 1.1D-12, 2.5D-13, -1.5D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.869259 4 C px 79 2.869259 5 C px + 15 -1.615667 1 C s 33 1.615667 2 C s + 141 -1.615667 8 C s 159 1.615667 9 C s + 3 1.308064 1 C s 21 -1.308064 2 C s + 129 1.308064 8 C s 147 -1.308064 9 C s + + Vector 208 Occ=0.000000D+00 E= 2.828753D+00 Symmetry=b1g + MO Center= -6.7D-14, 1.4D-14, 5.8D-18, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.418195 3 C py 107 -4.418195 6 C py + 125 -4.418195 7 C py 179 4.418195 10 C py + 16 -3.546264 1 C px 34 -3.546264 2 C px + 142 3.546264 8 C px 160 3.546264 9 C px + 71 3.476764 4 C py 89 -3.476764 5 C py + + Vector 209 Occ=0.000000D+00 E= 2.915016D+00 Symmetry=b3u + MO Center= 1.9D-12, -3.1D-13, 6.6D-18, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.055904 4 C s 75 -6.055904 5 C s + 39 -4.628538 3 C s 93 4.628538 6 C s + 111 4.628538 7 C s 165 -4.628538 10 C s + 3 -4.065084 1 C s 21 4.065084 2 C s + 129 -4.065084 8 C s 147 4.065084 9 C s + + Vector 210 Occ=0.000000D+00 E= 2.923527D+00 Symmetry=ag + MO Center= -2.0D-12, 1.2D-13, -1.6D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.783170 1 C s 33 1.783170 2 C s + 141 1.783170 8 C s 159 1.783170 9 C s + 51 -1.386930 3 C s 105 -1.386930 6 C s + 123 -1.386930 7 C s 177 -1.386930 10 C s + 70 0.787508 4 C px 88 -0.787508 5 C px + + Vector 211 Occ=0.000000D+00 E= 2.951296D+00 Symmetry=b3u + MO Center= -4.2D-14, 9.8D-14, -2.4D-18, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.641990 1 C s 33 -4.641990 2 C s + 141 4.641990 8 C s 159 -4.641990 9 C s + 61 4.484091 4 C px 79 4.484091 5 C px + 69 3.578560 4 C s 87 -3.578560 5 C s + 57 3.413818 4 C s 75 -3.413818 5 C s + + Vector 212 Occ=0.000000D+00 E= 3.015504D+00 Symmetry=b1g + MO Center= -9.7D-14, 1.3D-13, 2.4D-18, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 2.312664 4 C py 80 -2.312664 5 C py + 53 -2.049631 3 C py 107 2.049631 6 C py + 125 2.049631 7 C py 179 -2.049631 10 C py + 39 1.724055 3 C s 93 -1.724055 6 C s + 111 1.724055 7 C s 165 -1.724055 10 C s + + Vector 213 Occ=0.000000D+00 E= 3.107352D+00 Symmetry=b1g + MO Center= -5.9D-14, -1.5D-14, 2.1D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.259961 1 C px 34 1.259961 2 C px + 142 -1.259961 8 C px 160 -1.259961 9 C px + 53 -1.246315 3 C py 107 1.246315 6 C py + 125 1.246315 7 C py 179 -1.246315 10 C py + 51 0.929404 3 C s 105 -0.929404 6 C s + + Vector 214 Occ=0.000000D+00 E= 3.146457D+00 Symmetry=b2u + MO Center= 8.3D-14, -7.2D-14, -2.4D-18, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.983406 3 C s 105 3.983406 6 C s + 123 -3.983406 7 C s 177 -3.983406 10 C s + 15 -2.380630 1 C s 33 -2.380630 2 C s + 141 2.380630 8 C s 159 2.380630 9 C s + 52 1.528229 3 C px 106 -1.528229 6 C px + + Vector 215 Occ=0.000000D+00 E= 3.171949D+00 Symmetry=ag + MO Center= -2.6D-14, 1.2D-14, -9.8D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.554732 4 C s 87 -2.554732 5 C s + 51 2.448967 3 C s 105 2.448967 6 C s + 123 2.448967 7 C s 177 2.448967 10 C s + 15 -1.174237 1 C s 33 -1.174237 2 C s + 141 -1.174237 8 C s 159 -1.174237 9 C s + + Vector 216 Occ=0.000000D+00 E= 3.265956D+00 Symmetry=b3u + MO Center= 4.7D-14, -1.9D-13, -6.1D-19, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.612361 1 C s 33 -2.612361 2 C s + 141 2.612361 8 C s 159 -2.612361 9 C s + 69 2.365382 4 C s 87 -2.365382 5 C s + 61 -1.583686 4 C px 79 -1.583686 5 C px + 57 -1.204382 4 C s 75 1.204382 5 C s + + Vector 217 Occ=0.000000D+00 E= 3.557309D+00 Symmetry=b3u + MO Center= 8.0D-14, -9.5D-14, 1.3D-18, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -2.442024 4 C s 75 2.442024 5 C s + 15 2.395993 1 C s 33 -2.395993 2 C s + 141 2.395993 8 C s 159 -2.395993 9 C s + 69 2.349464 4 C s 87 -2.349464 5 C s + 3 1.382213 1 C s 21 -1.382213 2 C s + + Vector 218 Occ=0.000000D+00 E= 3.674828D+00 Symmetry=b1g + MO Center= 3.0D-15, 1.4D-13, 8.1D-19, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.178093 3 C s 93 -2.178093 6 C s + 111 2.178093 7 C s 165 -2.178093 10 C s + 3 1.982873 1 C s 21 -1.982873 2 C s + 129 -1.982873 8 C s 147 1.982873 9 C s + 62 1.879483 4 C py 80 -1.879483 5 C py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 1465.174109462269 0.000000000000 0.000000000000 + 0.000000000000 578.568019308844 0.000000000000 + 0.000000000000 0.000000000000 2043.742128771113 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -38.487902 -191.432706 -191.432706 344.377510 + 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -38.313642 -431.366038 -431.366038 824.418435 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -48.300634 -24.150317 -24.150317 0.000000 + + Line search: + step= 1.00 grad=-5.8D-06 hess= 2.0D-06 energy= -385.445328 mode=accept + new step= 1.00 predicted energy= -385.445328 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.70933911 -2.43107837 0.00000000 + 2 C 6.0000 -0.70933911 -2.43107837 0.00000000 + 3 C 6.0000 -1.40189029 -1.24466965 0.00000000 + 4 C 6.0000 -0.71260568 0.00000000 0.00000000 + 5 C 6.0000 0.71260568 0.00000000 0.00000000 + 6 C 6.0000 1.40189029 -1.24466965 0.00000000 + 7 C 6.0000 1.40189029 1.24466965 0.00000000 + 8 C 6.0000 0.70933911 2.43107837 0.00000000 + 9 C 6.0000 -0.70933911 2.43107837 0.00000000 + 10 C 6.0000 -1.40189029 1.24466965 0.00000000 + 11 H 1.0000 1.24762563 -3.37968290 0.00000000 + 12 H 1.0000 -1.24762563 -3.37968290 0.00000000 + 13 H 1.0000 -2.49362071 -1.23969883 0.00000000 + 14 H 1.0000 2.49362071 -1.23969883 0.00000000 + 15 H 1.0000 2.49362071 1.23969883 0.00000000 + 16 H 1.0000 1.24762563 3.37968290 0.00000000 + 17 H 1.0000 -1.24762563 3.37968290 0.00000000 + 18 H 1.0000 -2.49362071 1.23969883 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 457.3509384167 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 5 + + Symmetry unique atoms + + 1 3 4 11 13 + + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + + The DFT is already converged + + Total DFT energy = -385.445328173379 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + naphthalene in ma-SVP basis set + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.340457 -4.594072 0.000000 0.000213 0.000137 0.000000 + 2 C -1.340457 -4.594072 0.000000 -0.000213 0.000137 0.000000 + 3 C -2.649189 -2.352085 0.000000 0.000038 -0.000161 0.000000 + 4 C -1.346629 0.000000 0.000000 0.000187 0.000000 0.000000 + 5 C 1.346629 0.000000 0.000000 -0.000187 0.000000 -0.000000 + 6 C 2.649189 -2.352085 0.000000 -0.000038 -0.000161 0.000000 + 7 C 2.649189 2.352085 0.000000 -0.000038 0.000161 0.000000 + 8 C 1.340457 4.594072 0.000000 0.000213 -0.000137 0.000000 + 9 C -1.340457 4.594072 0.000000 -0.000213 -0.000137 0.000000 + 10 C -2.649189 2.352085 0.000000 0.000038 0.000161 0.000000 + 11 H 2.357671 -6.386675 0.000000 -0.000083 -0.000052 0.000000 + 12 H -2.357671 -6.386675 0.000000 0.000083 -0.000052 0.000000 + 13 H -4.712260 -2.342691 0.000000 -0.000008 0.000049 0.000000 + 14 H 4.712260 -2.342691 0.000000 0.000008 0.000049 0.000000 + 15 H 4.712260 2.342691 0.000000 0.000008 -0.000049 0.000000 + 16 H 2.357671 6.386675 0.000000 -0.000083 0.000052 0.000000 + 17 H -2.357671 6.386675 0.000000 0.000083 0.000052 0.000000 + 18 H -4.712260 2.342691 0.000000 -0.000008 -0.000049 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 1.72 | + ---------------------------------------- + | WALL | 0.00 | 1.72 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -385.44532817 -3.8D-06 0.00012 0.00003 0.00078 0.00207 33.4 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.41868 0.00007 + 2 Stretch 1 6 1.37375 -0.00011 + 3 Stretch 1 11 1.09069 0.00000 + 4 Stretch 2 3 1.37375 -0.00011 + 5 Stretch 2 12 1.09069 0.00000 + 6 Stretch 3 4 1.42278 0.00004 + 7 Stretch 3 13 1.09174 0.00001 + 8 Stretch 4 5 1.42521 -0.00012 + 9 Stretch 4 10 1.42278 0.00004 + 10 Stretch 5 6 1.42278 0.00004 + 11 Stretch 5 7 1.42278 0.00004 + 12 Stretch 6 14 1.09174 0.00001 + 13 Stretch 7 8 1.37375 -0.00011 + 14 Stretch 7 15 1.09174 0.00001 + 15 Stretch 8 9 1.41868 0.00007 + 16 Stretch 8 16 1.09069 0.00000 + 17 Stretch 9 10 1.37375 -0.00011 + 18 Stretch 9 17 1.09069 0.00000 + 19 Stretch 10 18 1.09174 0.00001 + 20 Bend 1 2 3 120.27371 -0.00000 + 21 Bend 1 2 12 119.57278 -0.00005 + 22 Bend 1 6 5 120.74908 -0.00001 + 23 Bend 1 6 14 120.53458 0.00003 + 24 Bend 2 1 6 120.27371 -0.00000 + 25 Bend 2 1 11 119.57278 -0.00005 + 26 Bend 2 3 4 120.74908 -0.00001 + 27 Bend 2 3 13 120.53458 0.00003 + 28 Bend 3 2 12 120.15351 0.00005 + 29 Bend 3 4 5 118.97721 0.00001 + 30 Bend 3 4 10 122.04558 -0.00003 + 31 Bend 4 3 13 118.71634 -0.00002 + 32 Bend 4 5 6 118.97721 0.00001 + 33 Bend 4 5 7 118.97721 0.00001 + 34 Bend 4 10 9 120.74908 -0.00001 + 35 Bend 4 10 18 118.71634 -0.00002 + 36 Bend 5 4 10 118.97721 0.00001 + 37 Bend 5 6 14 118.71634 -0.00002 + 38 Bend 5 7 8 120.74908 -0.00001 + 39 Bend 5 7 15 118.71634 -0.00002 + 40 Bend 6 1 11 120.15351 0.00005 + 41 Bend 6 5 7 122.04558 -0.00003 + 42 Bend 7 8 9 120.27371 -0.00000 + 43 Bend 7 8 16 120.15351 0.00005 + 44 Bend 8 7 15 120.53458 0.00003 + 45 Bend 8 9 10 120.27371 -0.00000 + 46 Bend 8 9 17 119.57278 -0.00005 + 47 Bend 9 8 16 119.57278 -0.00005 + 48 Bend 9 10 18 120.53458 0.00003 + 49 Bend 10 9 17 120.15351 0.00005 + 50 Torsion 1 2 3 4 0.00000 -0.00000 + 51 Torsion 1 2 3 13 180.00000 0.00000 + 52 Torsion 1 6 5 4 0.00000 0.00000 + 53 Torsion 1 6 5 7 180.00000 -0.00000 + 54 Torsion 2 1 6 5 0.00000 0.00000 + 55 Torsion 2 1 6 14 180.00000 -0.00000 + 56 Torsion 2 3 4 5 0.00000 0.00000 + 57 Torsion 2 3 4 10 180.00000 0.00000 + 58 Torsion 3 2 1 6 0.00000 -0.00000 + 59 Torsion 3 2 1 11 180.00000 -0.00000 + 60 Torsion 3 4 5 6 0.00000 -0.00000 + 61 Torsion 3 4 5 7 180.00000 0.00000 + 62 Torsion 3 4 10 9 180.00000 -0.00000 + 63 Torsion 3 4 10 18 0.00000 -0.00000 + 64 Torsion 4 3 2 12 180.00000 -0.00000 + 65 Torsion 4 5 6 14 180.00000 0.00000 + 66 Torsion 4 5 7 8 0.00000 -0.00000 + 67 Torsion 4 5 7 15 180.00000 -0.00000 + 68 Torsion 4 10 9 8 0.00000 0.00000 + 69 Torsion 4 10 9 17 180.00000 0.00000 + 70 Torsion 5 4 3 13 180.00000 -0.00000 + 71 Torsion 5 4 10 9 0.00000 -0.00000 + 72 Torsion 5 4 10 18 180.00000 0.00000 + 73 Torsion 5 6 1 11 180.00000 0.00000 + 74 Torsion 5 7 8 9 0.00000 -0.00000 + 75 Torsion 5 7 8 16 180.00000 -0.00000 + 76 Torsion 6 1 2 12 180.00000 0.00000 + 77 Torsion 6 5 4 10 180.00000 -0.00000 + 78 Torsion 6 5 7 8 180.00000 0.00000 + 79 Torsion 6 5 7 15 0.00000 0.00000 + 80 Torsion 7 5 4 10 -0.00000 0.00000 + 81 Torsion 7 5 6 14 0.00000 -0.00000 + 82 Torsion 7 8 9 10 0.00000 0.00000 + 83 Torsion 7 8 9 17 180.00000 -0.00000 + 84 Torsion 8 9 10 18 180.00000 -0.00000 + 85 Torsion 9 8 7 15 180.00000 0.00000 + 86 Torsion 10 4 3 13 0.00000 0.00000 + 87 Torsion 10 9 8 16 180.00000 0.00000 + 88 Torsion 11 1 2 12 0.00000 -0.00000 + 89 Torsion 11 1 6 14 0.00000 -0.00000 + 90 Torsion 12 2 3 13 0.00000 0.00000 + 91 Torsion 15 7 8 16 0.00000 0.00000 + 92 Torsion 16 8 9 17 -0.00000 0.00000 + 93 Torsion 17 9 10 18 0.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + WARNING : Found 2 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 2.40765E-06 + Largest S eigenvalue : 3.84253E-06 + + + !! The overlap matrix has 2 vectors deemed linearly dependent with + eigenvalues: + 2.41D-06 3.84D-06 + + + Loading old vectors from job with title : + +naphthalene in ma-SVP basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b3u 3 b2u 4 ag 5 b1g + 6 b3u 7 b2u 8 ag 9 b1g 10 b3u + 11 ag 12 b2u 13 b3u 14 ag 15 b1g + 16 b2u 17 b3u 18 ag 19 b2u 20 b1g + 21 ag 22 b3u 23 ag 24 b1g 25 b2u + 26 b1u 27 b3u 28 b2u 29 b1g 30 b3g + 31 ag 32 b2g 33 b1u 34 au 35 b3g + 36 b2g 37 ag 38 b2u 39 b3u 40 b1u + 41 b1g 42 ag 43 ag 44 b3u + + Time after variat. SCF: 33.7 + Time prior to 1st pass: 33.7 + + Grid_pts file = ./dft_napht_masvp.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 242 + Stack Space remaining (MW): 26.21 26212740 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -385.4453284766 -8.43D+02 4.88D-05 2.39D-06 34.6 + d= 0,ls=0.0,diis 2 -385.4453288463 -3.70D-07 4.91D-06 7.46D-08 35.4 + + + Total DFT energy = -385.445328846270 + One electron energy = -1424.315734432040 + Coulomb energy = 638.464716493611 + Exchange-Corr. energy = -56.942311605817 + Nuclear repulsion energy = 457.348000697976 + + Numeric. integr. density = 67.999984342753 + + Total iterative time = 1.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 1.0 1.0 + b1g 6.0 6.0 + b1u 2.0 2.0 + b2g 1.0 1.0 + b2u 7.0 7.0 + b3g 1.0 1.0 + b3u 7.0 7.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.056958D+01 Symmetry=ag + MO Center= 1.8D-12, 6.2D-15, 2.1D-21, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697896 4 C s 73 0.697896 5 C s + 69 -0.120853 4 C s 87 -0.120853 5 C s + 51 0.059439 3 C s 105 0.059439 6 C s + 123 0.059439 7 C s 177 0.059439 10 C s + 37 0.035078 3 C s 91 0.035078 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.056899D+01 Symmetry=b3u + MO Center= -1.8D-12, 1.2D-14, 1.7D-21, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697183 4 C s 73 -0.697183 5 C s + 70 -0.056204 4 C px 88 -0.056204 5 C px + 37 0.039113 3 C s 91 -0.039113 6 C s + 109 -0.039113 7 C s 163 0.039113 10 C s + 56 0.032400 4 C s 74 -0.032400 5 C s + + Vector 3 Occ=2.000000D+00 E=-1.056411D+01 Symmetry=b2u + MO Center= -9.1D-12, 1.6D-10, -8.1D-19, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.394553 3 C s 91 0.394553 6 C s + 109 -0.394553 7 C s 163 -0.394553 10 C s + 1 0.298449 1 C s 19 0.298449 2 C s + 127 -0.298449 8 C s 145 -0.298449 9 C s + 51 -0.063722 3 C s 105 -0.063722 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.056406D+01 Symmetry=ag + MO Center= -4.3D-11, -1.7D-10, 3.3D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.390502 3 C s 91 0.390502 6 C s + 109 0.390502 7 C s 163 0.390502 10 C s + 1 0.302470 1 C s 19 0.302470 2 C s + 127 0.302470 8 C s 145 0.302470 9 C s + 69 -0.086889 4 C s 87 -0.086889 5 C s + + Vector 5 Occ=2.000000D+00 E=-1.056400D+01 Symmetry=b1g + MO Center= 1.1D-11, 2.5D-10, -4.5D-18, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.461077 3 C s 91 -0.461077 6 C s + 109 0.461077 7 C s 163 -0.461077 10 C s + 1 -0.178952 1 C s 19 0.178952 2 C s + 127 0.178952 8 C s 145 -0.178952 9 C s + 71 -0.083702 4 C py 89 0.083702 5 C py + + Vector 6 Occ=2.000000D+00 E=-1.056396D+01 Symmetry=b3u + MO Center= 4.5D-11, -2.5D-10, 2.1D-18, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.459541 3 C s 91 -0.459541 6 C s + 109 -0.459541 7 C s 163 0.459541 10 C s + 1 -0.178856 1 C s 19 0.178856 2 C s + 127 -0.178856 8 C s 145 0.178856 9 C s + 55 -0.053849 4 C s 73 0.053849 5 C s + + Vector 7 Occ=2.000000D+00 E=-1.056324D+01 Symmetry=b2u + MO Center= -3.5D-12, 4.7D-10, 9.7D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.394530 1 C s 19 0.394530 2 C s + 127 -0.394530 8 C s 145 -0.394530 9 C s + 37 -0.298266 3 C s 91 -0.298266 6 C s + 109 0.298266 7 C s 163 0.298266 10 C s + 15 -0.028217 1 C s 33 -0.028217 2 C s + + Vector 8 Occ=2.000000D+00 E=-1.056323D+01 Symmetry=ag + MO Center= -6.0D-12, -4.6D-10, 4.5D-21, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.391494 1 C s 19 0.391494 2 C s + 127 0.391494 8 C s 145 0.391494 9 C s + 37 -0.301586 3 C s 91 -0.301586 6 C s + 109 -0.301586 7 C s 163 -0.301586 10 C s + 51 0.032710 3 C s 105 0.032710 6 C s + + Vector 9 Occ=2.000000D+00 E=-1.056281D+01 Symmetry=b1g + MO Center= 1.6D-12, -4.3D-11, 4.1D-19, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.460970 1 C s 19 -0.460970 2 C s + 127 -0.460970 8 C s 145 0.460970 9 C s + 37 0.178770 3 C s 91 -0.178770 6 C s + 109 0.178770 7 C s 163 -0.178770 10 C s + 53 0.080255 3 C py 107 -0.080255 6 C py + + Vector 10 Occ=2.000000D+00 E=-1.056279D+01 Symmetry=b3u + MO Center= 4.6D-12, 4.5D-11, -1.3D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.461024 1 C s 19 -0.461024 2 C s + 127 0.461024 8 C s 145 -0.461024 9 C s + 37 0.178476 3 C s 91 -0.178476 6 C s + 109 -0.178476 7 C s 163 0.178476 10 C s + 70 -0.085594 4 C px 88 -0.085594 5 C px + + Vector 11 Occ=2.000000D+00 E=-9.761535D-01 Symmetry=ag + MO Center= -7.0D-18, 4.4D-17, 1.5D-31, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.255102 4 C s 74 0.255102 5 C s + 69 0.189056 4 C s 87 0.189056 5 C s + 38 0.162479 3 C s 92 0.162479 6 C s + 110 0.162479 7 C s 164 0.162479 10 C s + 2 0.134040 1 C s 20 0.134040 2 C s + + Vector 12 Occ=2.000000D+00 E=-9.189262D-01 Symmetry=b2u + MO Center= -7.2D-15, 1.6D-14, -1.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.225081 1 C s 20 0.225081 2 C s + 128 -0.225081 8 C s 146 -0.225081 9 C s + 38 0.158685 3 C s 92 0.158685 6 C s + 110 -0.158685 7 C s 164 -0.158685 10 C s + 1 -0.116644 1 C s 19 -0.116644 2 C s + + Vector 13 Occ=2.000000D+00 E=-8.664818D-01 Symmetry=b3u + MO Center= 3.1D-16, 2.2D-16, 2.9D-30, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.228771 3 C s 92 -0.228771 6 C s + 110 -0.228771 7 C s 164 0.228771 10 C s + 56 0.201116 4 C s 74 -0.201116 5 C s + 70 -0.157489 4 C px 88 -0.157489 5 C px + 37 -0.116437 3 C s 91 0.116437 6 C s + + Vector 14 Occ=2.000000D+00 E=-8.312193D-01 Symmetry=ag + MO Center= 4.5D-15, -1.5D-14, -1.0D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.245150 4 C s 74 -0.245150 5 C s + 2 0.230290 1 C s 20 0.230290 2 C s + 128 0.230290 8 C s 146 0.230290 9 C s + 55 0.120097 4 C s 73 0.120097 5 C s + 1 -0.116160 1 C s 19 -0.116160 2 C s + + Vector 15 Occ=2.000000D+00 E=-8.079376D-01 Symmetry=b1g + MO Center= 8.9D-15, -5.1D-16, -3.7D-31, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.277691 4 C py 89 -0.277691 5 C py + 38 -0.234138 3 C s 92 0.234138 6 C s + 110 -0.234138 7 C s 164 0.234138 10 C s + 2 0.160340 1 C s 20 -0.160340 2 C s + 128 -0.160340 8 C s 146 0.160340 9 C s + + Vector 16 Occ=2.000000D+00 E=-7.069704D-01 Symmetry=b2u + MO Center= 9.8D-17, -1.2D-15, 1.3D-32, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.186974 3 C s 105 -0.186974 6 C s + 123 0.186974 7 C s 177 0.186974 10 C s + 38 0.186030 3 C s 92 0.186030 6 C s + 110 -0.186030 7 C s 164 -0.186030 10 C s + 59 -0.159491 4 C py 77 -0.159491 5 C py + + Vector 17 Occ=2.000000D+00 E=-6.923881D-01 Symmetry=b3u + MO Center= 2.9D-16, 1.9D-14, 3.0D-16, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.200103 4 C s 74 -0.200103 5 C s + 2 0.187896 1 C s 20 -0.187896 2 C s + 128 0.187896 8 C s 146 -0.187896 9 C s + 41 0.167642 3 C py 95 -0.167642 6 C py + 113 0.167642 7 C py 167 -0.167642 10 C py + + Vector 18 Occ=2.000000D+00 E=-6.775480D-01 Symmetry=ag + MO Center= -5.9D-16, -1.9D-17, 9.3D-31, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.198866 4 C px 76 -0.198866 5 C px + 38 -0.169109 3 C s 92 -0.169109 6 C s + 110 -0.169109 7 C s 164 -0.169109 10 C s + 69 -0.149224 4 C s 87 -0.149224 5 C s + 56 0.142272 4 C s 74 0.142272 5 C s + + Vector 19 Occ=2.000000D+00 E=-5.927178D-01 Symmetry=b2u + MO Center= 8.3D-17, 3.7D-16, -2.8D-31, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.185461 3 C s 105 0.185461 6 C s + 123 -0.185461 7 C s 177 -0.185461 10 C s + 40 0.154015 3 C px 94 -0.154015 6 C px + 112 0.154015 7 C px 166 -0.154015 10 C px + 4 -0.146440 1 C px 22 0.146440 2 C px + + Vector 20 Occ=2.000000D+00 E=-5.826969D-01 Symmetry=b1g + MO Center= -5.7D-15, -3.4D-14, 1.1D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.341490 3 C s 93 -0.341490 6 C s + 111 0.341490 7 C s 165 -0.341490 10 C s + 3 0.282357 1 C s 21 -0.282357 2 C s + 129 -0.282357 8 C s 147 0.282357 9 C s + 62 0.180687 4 C py 80 -0.180687 5 C py + + Vector 21 Occ=2.000000D+00 E=-5.695241D-01 Symmetry=ag + MO Center= 1.1D-16, 1.8D-14, 7.1D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.214379 1 C py 23 0.214379 2 C py + 131 -0.214379 8 C py 149 -0.214379 9 C py + 41 -0.143105 3 C py 95 -0.143105 6 C py + 113 0.143105 7 C py 167 0.143105 10 C py + 57 -0.142107 4 C s 75 -0.142107 5 C s + + Vector 22 Occ=2.000000D+00 E=-5.177067D-01 Symmetry=b3u + MO Center= 1.7D-14, 5.2D-14, 2.1D-17, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.391934 4 C s 75 -0.391934 5 C s + 70 0.227493 4 C px 88 0.227493 5 C px + 40 0.212380 3 C px 94 0.212380 6 C px + 112 0.212380 7 C px 166 0.212380 10 C px + 191 -0.205632 13 H s 196 0.205632 14 H s + + Vector 23 Occ=2.000000D+00 E=-5.140696D-01 Symmetry=ag + MO Center= -2.0D-14, 4.3D-15, 3.5D-16, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.248307 4 C px 76 -0.248307 5 C px + 4 0.224645 1 C px 22 -0.224645 2 C px + 130 0.224645 8 C px 148 -0.224645 9 C px + 57 0.151500 4 C s 75 0.151500 5 C s + 181 0.117348 11 H s 186 0.117348 12 H s + + Vector 24 Occ=2.000000D+00 E=-4.874009D-01 Symmetry=b1g + MO Center= 4.0D-13, -4.0D-14, -9.4D-17, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.238315 3 C px 94 0.238315 6 C px + 112 -0.238315 7 C px 166 -0.238315 10 C px + 71 0.224942 4 C py 89 -0.224942 5 C py + 191 -0.193700 13 H s 196 0.193700 14 H s + 201 -0.193700 15 H s 216 0.193700 18 H s + + Vector 25 Occ=2.000000D+00 E=-4.866695D-01 Symmetry=b2u + MO Center= -4.1D-13, -1.6D-14, -1.2D-29, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.225397 4 C py 77 -0.225397 5 C py + 41 0.213034 3 C py 95 0.213034 6 C py + 113 0.213034 7 C py 167 0.213034 10 C py + 5 -0.191414 1 C py 23 -0.191414 2 C py + 131 -0.191414 8 C py 149 -0.191414 9 C py + + Vector 26 Occ=2.000000D+00 E=-4.689924D-01 Symmetry=b1u + MO Center= -3.7D-16, 7.3D-15, -2.5D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.242451 4 C pz 78 0.242451 5 C pz + 42 0.165224 3 C pz 96 0.165224 6 C pz + 114 0.165224 7 C pz 168 0.165224 10 C pz + 6 0.135633 1 C pz 24 0.135633 2 C pz + 132 0.135633 8 C pz 150 0.135633 9 C pz + + Vector 27 Occ=2.000000D+00 E=-4.677244D-01 Symmetry=b3u + MO Center= -6.0D-16, 9.5D-16, -8.3D-29, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.218727 1 C py 23 -0.218727 2 C py + 131 -0.218727 8 C py 149 0.218727 9 C py + 181 -0.202928 11 H s 186 0.202928 12 H s + 206 -0.202928 16 H s 211 0.202928 17 H s + 39 -0.197469 3 C s 93 0.197469 6 C s + + Vector 28 Occ=2.000000D+00 E=-4.346043D-01 Symmetry=b2u + MO Center= 9.3D-15, 5.5D-15, 2.8D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.242864 1 C px 22 -0.242864 2 C px + 130 -0.242864 8 C px 148 0.242864 9 C px + 191 -0.149446 13 H s 196 -0.149446 14 H s + 201 0.149446 15 H s 216 0.149446 18 H s + 40 0.147023 3 C px 94 -0.147023 6 C px + + Vector 29 Occ=2.000000D+00 E=-4.012231D-01 Symmetry=b1g + MO Center= 8.2D-15, -3.8D-15, -1.3D-16, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.228737 3 C py 95 -0.228737 6 C py + 113 -0.228737 7 C py 167 0.228737 10 C py + 59 -0.224698 4 C py 77 0.224698 5 C py + 5 0.186884 1 C py 23 -0.186884 2 C py + 131 0.186884 8 C py 149 -0.186884 9 C py + + Vector 30 Occ=2.000000D+00 E=-3.985531D-01 Symmetry=b3g + MO Center= -6.3D-17, -7.3D-15, -6.8D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.236312 1 C pz 24 0.236312 2 C pz + 132 -0.236312 8 C pz 150 -0.236312 9 C pz + 42 0.155973 3 C pz 96 0.155973 6 C pz + 114 -0.155973 7 C pz 168 -0.155973 10 C pz + 9 0.136077 1 C pz 27 0.136077 2 C pz + + Vector 31 Occ=2.000000D+00 E=-3.931189D-01 Symmetry=ag + MO Center= 1.1D-15, -1.0D-14, 6.7D-18, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.280095 4 C px 76 -0.280095 5 C px + 191 0.170150 13 H s 196 0.170150 14 H s + 201 0.170150 15 H s 216 0.170150 18 H s + 4 -0.166446 1 C px 22 0.166446 2 C px + 40 -0.165948 3 C px 94 0.165948 6 C px + + Vector 32 Occ=2.000000D+00 E=-3.499732D-01 Symmetry=b2g + MO Center= 4.3D-16, 1.3D-16, 1.6D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.233298 3 C pz 96 -0.233298 6 C pz + 114 -0.233298 7 C pz 168 0.233298 10 C pz + 60 0.195444 4 C pz 78 -0.195444 5 C pz + 45 0.146682 3 C pz 99 -0.146682 6 C pz + 117 -0.146682 7 C pz 171 0.146682 10 C pz + + Vector 33 Occ=2.000000D+00 E=-3.009994D-01 Symmetry=b1u + MO Center= -5.5D-16, 3.2D-16, -2.1D-16, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.269676 4 C pz 78 0.269676 5 C pz + 6 -0.233967 1 C pz 24 -0.233967 2 C pz + 132 -0.233967 8 C pz 150 -0.233967 9 C pz + 63 0.190647 4 C pz 81 0.190647 5 C pz + 9 -0.160712 1 C pz 27 -0.160712 2 C pz + + Vector 34 Occ=2.000000D+00 E=-2.718850D-01 Symmetry=au + MO Center= -1.8D-16, -2.2D-16, 9.1D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.254799 3 C pz 96 -0.254799 6 C pz + 114 0.254799 7 C pz 168 -0.254799 10 C pz + 45 0.185939 3 C pz 99 -0.185939 6 C pz + 117 0.185939 7 C pz 171 -0.185939 10 C pz + 6 -0.168014 1 C pz 24 0.168014 2 C pz + + Vector 35 Occ=0.000000D+00 E=-1.985761D-02 Symmetry=b3g + MO Center= 3.1D-16, 5.7D-15, 9.1D-16, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.284792 3 C pz 99 0.284792 6 C pz + 117 -0.284792 7 C pz 171 -0.284792 10 C pz + 42 0.257085 3 C pz 96 0.257085 6 C pz + 114 -0.257085 7 C pz 168 -0.257085 10 C pz + 54 0.252984 3 C pz 108 0.252984 6 C pz + + Vector 36 Occ=0.000000D+00 E= 7.788554D-03 Symmetry=b2g + MO Center= -1.1D-15, 1.8D-14, -9.1D-16, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.406229 4 C pz 90 -0.406229 5 C pz + 18 0.374042 1 C pz 36 -0.374042 2 C pz + 144 0.374042 8 C pz 162 -0.374042 9 C pz + 63 0.341403 4 C pz 81 -0.341403 5 C pz + 9 0.282245 1 C pz 27 -0.282245 2 C pz + + Vector 37 Occ=0.000000D+00 E= 1.935091D-02 Symmetry=ag + MO Center= 3.5D-15, -3.1D-15, -1.6D-17, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.494942 4 C s 87 8.494942 5 C s + 51 -5.143058 3 C s 105 -5.143058 6 C s + 123 -5.143058 7 C s 177 -5.143058 10 C s + 70 -2.886634 4 C px 88 2.886634 5 C px + 53 -1.302461 3 C py 107 -1.302461 6 C py + + Vector 38 Occ=0.000000D+00 E= 2.527275D-02 Symmetry=b2u + MO Center= 8.5D-15, -1.4D-13, -2.9D-16, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.188519 1 C s 33 6.188519 2 C s + 141 -6.188519 8 C s 159 -6.188519 9 C s + 51 -4.489915 3 C s 105 -4.489915 6 C s + 123 4.489915 7 C s 177 4.489915 10 C s + 53 2.932871 3 C py 107 2.932871 6 C py + + Vector 39 Occ=0.000000D+00 E= 2.618339D-02 Symmetry=b3u + MO Center= -1.2D-13, 9.8D-17, -2.8D-16, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 5.755212 4 C px 88 5.755212 5 C px + 51 3.773138 3 C s 105 -3.773138 6 C s + 123 -3.773138 7 C s 177 3.773138 10 C s + 15 -3.713644 1 C s 33 3.713644 2 C s + 141 -3.713644 8 C s 159 3.713644 9 C s + + Vector 40 Occ=0.000000D+00 E= 3.774470D-02 Symmetry=b1u + MO Center= -1.4D-15, -6.7D-15, 9.0D-20, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.748390 3 C pz 108 0.748390 6 C pz + 126 0.748390 7 C pz 180 0.748390 10 C pz + 72 -0.665011 4 C pz 90 -0.665011 5 C pz + 63 -0.252736 4 C pz 81 -0.252736 5 C pz + 18 -0.245753 1 C pz 36 -0.245753 2 C pz + + Vector 41 Occ=0.000000D+00 E= 4.672848D-02 Symmetry=b1g + MO Center= -3.3D-14, -1.2D-13, -5.8D-30, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 9.874497 4 C py 89 -9.874497 5 C py + 15 -6.284804 1 C s 33 6.284804 2 C s + 141 6.284804 8 C s 159 -6.284804 9 C s + 53 4.927268 3 C py 107 -4.927268 6 C py + 125 -4.927268 7 C py 179 4.927268 10 C py + + Vector 42 Occ=0.000000D+00 E= 4.733674D-02 Symmetry=ag + MO Center= 1.6D-13, 4.8D-13, -4.5D-17, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.659498 3 C s 105 11.659498 6 C s + 123 11.659498 7 C s 177 11.659498 10 C s + 69 -9.755109 4 C s 87 -9.755109 5 C s + 15 -6.808950 1 C s 33 -6.808950 2 C s + 141 -6.808950 8 C s 159 -6.808950 9 C s + + Vector 43 Occ=0.000000D+00 E= 6.661565D-02 Symmetry=ag + MO Center= 2.1D-12, 1.6D-12, 1.0D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.421183 4 C s 87 14.421183 5 C s + 51 -7.614558 3 C s 105 -7.614558 6 C s + 123 -7.614558 7 C s 177 -7.614558 10 C s + 70 -3.040640 4 C px 88 3.040640 5 C px + 53 -1.913784 3 C py 107 -1.913784 6 C py + + Vector 44 Occ=0.000000D+00 E= 7.809823D-02 Symmetry=b3u + MO Center= -2.9D-12, -3.9D-13, -3.0D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 15.397107 1 C s 33 -15.397107 2 C s + 141 15.397107 8 C s 159 -15.397107 9 C s + 69 11.717312 4 C s 87 -11.717312 5 C s + 70 10.335185 4 C px 88 10.335185 5 C px + 51 5.355349 3 C s 105 -5.355349 6 C s + + Vector 45 Occ=0.000000D+00 E= 7.836255D-02 Symmetry=b2u + MO Center= -2.8D-13, 1.6D-12, -9.0D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.497362 3 C s 105 17.497362 6 C s + 123 -17.497362 7 C s 177 -17.497362 10 C s + 15 -7.913789 1 C s 33 -7.913789 2 C s + 141 7.913789 8 C s 159 7.913789 9 C s + 71 6.478733 4 C py 89 6.478733 5 C py + + Vector 46 Occ=0.000000D+00 E= 8.242185D-02 Symmetry=b1u + MO Center= 2.9D-16, 1.9D-15, -2.1D-16, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.308602 1 C pz 36 0.308602 2 C pz + 144 0.308602 8 C pz 162 0.308602 9 C pz + 54 0.289275 3 C pz 108 0.289275 6 C pz + 126 0.289275 7 C pz 180 0.289275 10 C pz + 45 -0.252162 3 C pz 99 -0.252162 6 C pz + + Vector 47 Occ=0.000000D+00 E= 9.112269D-02 Symmetry=b2g + MO Center= -4.4D-15, -1.1D-16, 2.8D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 4.167858 4 C pz 90 -4.167858 5 C pz + 54 -2.325456 3 C pz 108 2.325456 6 C pz + 126 2.325456 7 C pz 180 -2.325456 10 C pz + 18 -0.967594 1 C pz 36 0.967594 2 C pz + 144 -0.967594 8 C pz 162 0.967594 9 C pz + + Vector 48 Occ=0.000000D+00 E= 1.024620D-01 Symmetry=b2u + MO Center= -5.0D-12, 1.9D-12, -3.7D-13, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.116561 1 C s 33 7.116561 2 C s + 141 -7.116561 8 C s 159 -7.116561 9 C s + 71 4.382412 4 C py 89 4.382412 5 C py + 53 2.635221 3 C py 107 2.635221 6 C py + 125 2.635221 7 C py 179 2.635221 10 C py + + Vector 49 Occ=0.000000D+00 E= 1.061335D-01 Symmetry=b3g + MO Center= 9.3D-17, 1.5D-15, 3.7D-13, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.624036 1 C pz 36 0.624036 2 C pz + 144 -0.624036 8 C pz 162 -0.624036 9 C pz + 9 -0.242549 1 C pz 27 -0.242549 2 C pz + 135 0.242549 8 C pz 153 0.242549 9 C pz + 54 -0.161388 3 C pz 108 -0.161388 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.144048D-01 Symmetry=au + MO Center= -6.1D-16, -1.7D-14, -9.7D-17, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.736721 1 C pz 36 -1.736721 2 C pz + 144 -1.736721 8 C pz 162 1.736721 9 C pz + 54 0.703440 3 C pz 108 -0.703440 6 C pz + 126 0.703440 7 C pz 180 -0.703440 10 C pz + 45 0.256916 3 C pz 99 -0.256916 6 C pz + + Vector 51 Occ=0.000000D+00 E= 1.198726D-01 Symmetry=b1g + MO Center= 2.3D-12, -1.6D-12, -3.5D-27, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -10.550897 3 C py 107 10.550897 6 C py + 125 10.550897 7 C py 179 -10.550897 10 C py + 16 9.637749 1 C px 34 9.637749 2 C px + 142 -9.637749 8 C px 160 -9.637749 9 C px + 51 5.740891 3 C s 105 -5.740891 6 C s + + Vector 52 Occ=0.000000D+00 E= 1.290469D-01 Symmetry=b3u + MO Center= 9.8D-14, 3.7D-12, 6.0D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.093955 3 C s 105 -7.093955 6 C s + 123 -7.093955 7 C s 177 7.093955 10 C s + 15 -3.814596 1 C s 33 3.814596 2 C s + 141 -3.814596 8 C s 159 3.814596 9 C s + 69 3.620120 4 C s 87 -3.620120 5 C s + + Vector 53 Occ=0.000000D+00 E= 1.340501D-01 Symmetry=ag + MO Center= 3.2D-12, 8.8D-13, 5.7D-18, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.145812 4 C s 87 9.145812 5 C s + 51 -6.851640 3 C s 105 -6.851640 6 C s + 123 -6.851640 7 C s 177 -6.851640 10 C s + 52 -2.494142 3 C px 106 2.494142 6 C px + 124 2.494142 7 C px 178 -2.494142 10 C px + + Vector 54 Occ=0.000000D+00 E= 1.515859D-01 Symmetry=b1u + MO Center= -2.9D-19, 3.1D-15, 5.1D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.772164 1 C pz 36 0.772164 2 C pz + 144 0.772164 8 C pz 162 0.772164 9 C pz + 54 -0.586130 3 C pz 108 -0.586130 6 C pz + 126 -0.586130 7 C pz 180 -0.586130 10 C pz + 72 -0.315474 4 C pz 90 -0.315474 5 C pz + + Vector 55 Occ=0.000000D+00 E= 1.540948D-01 Symmetry=au + MO Center= 8.0D-16, -1.0D-15, 6.6D-17, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.781673 3 C pz 108 -0.781673 6 C pz + 126 0.781673 7 C pz 180 -0.781673 10 C pz + 9 0.441584 1 C pz 27 -0.441584 2 C pz + 135 -0.441584 8 C pz 153 0.441584 9 C pz + 18 -0.413021 1 C pz 36 0.413021 2 C pz + + Vector 56 Occ=0.000000D+00 E= 1.605922D-01 Symmetry=ag + MO Center= -7.2D-11, -1.6D-11, 7.1D-17, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 21.345316 3 C s 105 21.345316 6 C s + 123 21.345316 7 C s 177 21.345316 10 C s + 15 -16.122557 1 C s 33 -16.122557 2 C s + 141 -16.122557 8 C s 159 -16.122557 9 C s + 69 -10.819811 4 C s 87 -10.819811 5 C s + + Vector 57 Occ=0.000000D+00 E= 1.608587D-01 Symmetry=b1g + MO Center= 2.2D-11, 8.9D-11, 1.0D-17, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 19.504095 4 C py 89 -19.504095 5 C py + 15 -15.368062 1 C s 33 15.368062 2 C s + 141 15.368062 8 C s 159 -15.368062 9 C s + 51 13.236655 3 C s 105 -13.236655 6 C s + 123 13.236655 7 C s 177 -13.236655 10 C s + + Vector 58 Occ=0.000000D+00 E= 1.689944D-01 Symmetry=b2g + MO Center= -3.7D-15, 1.1D-14, -4.6D-16, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.084828 1 C pz 36 -3.084828 2 C pz + 144 3.084828 8 C pz 162 -3.084828 9 C pz + 72 -2.584614 4 C pz 90 2.584614 5 C pz + 54 1.968199 3 C pz 108 -1.968199 6 C pz + 126 -1.968199 7 C pz 180 1.968199 10 C pz + + Vector 59 Occ=0.000000D+00 E= 1.734431D-01 Symmetry=b1u + MO Center= -2.6D-14, 2.6D-15, -5.2D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.518552 4 C pz 90 2.518552 5 C pz + 54 -1.728192 3 C pz 108 -1.728192 6 C pz + 126 -1.728192 7 C pz 180 -1.728192 10 C pz + 63 -0.476490 4 C pz 81 -0.476490 5 C pz + 18 0.440120 1 C pz 36 0.440120 2 C pz + + Vector 60 Occ=0.000000D+00 E= 1.750106D-01 Symmetry=b3u + MO Center= -1.6D-12, -1.2D-11, 6.8D-16, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 8.349299 1 C s 33 -8.349299 2 C s + 141 8.349299 8 C s 159 -8.349299 9 C s + 70 -7.819969 4 C px 88 -7.819969 5 C px + 53 -6.715674 3 C py 69 6.687207 4 C s + 87 -6.687207 5 C s 107 6.715674 6 C py + + Vector 61 Occ=0.000000D+00 E= 1.797791D-01 Symmetry=ag + MO Center= 4.7D-11, 2.5D-11, 2.9D-17, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 36.932644 4 C s 87 36.932644 5 C s + 51 -29.049192 3 C s 105 -29.049192 6 C s + 123 -29.049192 7 C s 177 -29.049192 10 C s + 15 10.082487 1 C s 33 10.082487 2 C s + 141 10.082487 8 C s 159 10.082487 9 C s + + Vector 62 Occ=0.000000D+00 E= 1.810489D-01 Symmetry=b2u + MO Center= 1.8D-12, 5.1D-11, 4.3D-15, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.209857 3 C px 106 -3.209857 6 C px + 124 3.209857 7 C px 178 -3.209857 10 C px + 16 3.138963 1 C px 34 -3.138963 2 C px + 142 -3.138963 8 C px 160 3.138963 9 C px + 71 2.804829 4 C py 89 2.804829 5 C py + + Vector 63 Occ=0.000000D+00 E= 1.921752D-01 Symmetry=b3g + MO Center= 2.5D-14, 2.5D-16, 6.2D-14, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.128251 3 C pz 108 2.128251 6 C pz + 126 -2.128251 7 C pz 180 -2.128251 10 C pz + 18 -1.150953 1 C pz 36 -1.150953 2 C pz + 144 1.150953 8 C pz 162 1.150953 9 C pz + 45 -0.367130 3 C pz 99 -0.367130 6 C pz + + Vector 64 Occ=0.000000D+00 E= 1.960892D-01 Symmetry=b3u + MO Center= -1.8D-11, -7.3D-11, -9.6D-17, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 45.762359 1 C s 33 -45.762359 2 C s + 141 45.762359 8 C s 159 -45.762359 9 C s + 69 35.347429 4 C s 87 -35.347429 5 C s + 17 10.101298 1 C py 35 -10.101298 2 C py + 143 -10.101298 8 C py 161 10.101298 9 C py + + Vector 65 Occ=0.000000D+00 E= 1.962963D-01 Symmetry=b2u + MO Center= -1.1D-11, -4.6D-11, -7.0D-14, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 41.070542 3 C s 105 41.070542 6 C s + 123 -41.070542 7 C s 177 -41.070542 10 C s + 15 -26.986301 1 C s 33 -26.986301 2 C s + 141 26.986301 8 C s 159 26.986301 9 C s + 52 10.754823 3 C px 106 -10.754823 6 C px + + Vector 66 Occ=0.000000D+00 E= 2.186683D-01 Symmetry=b2u + MO Center= -1.6D-12, -2.0D-11, 4.9D-15, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.302240 3 C s 105 17.302240 6 C s + 123 -17.302240 7 C s 177 -17.302240 10 C s + 71 5.639490 4 C py 89 5.639490 5 C py + 15 -4.372468 1 C s 33 -4.372468 2 C s + 53 4.369081 3 C py 107 4.369081 6 C py + + Vector 67 Occ=0.000000D+00 E= 2.233347D-01 Symmetry=b3u + MO Center= 3.5D-11, -4.6D-12, 3.6D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 23.073419 1 C s 33 -23.073419 2 C s + 141 23.073419 8 C s 159 -23.073419 9 C s + 69 22.224607 4 C s 87 -22.224607 5 C s + 70 14.976572 4 C px 88 14.976572 5 C px + 51 12.345480 3 C s 105 -12.345480 6 C s + + Vector 68 Occ=0.000000D+00 E= 2.253403D-01 Symmetry=b1g + MO Center= -3.5D-12, 6.9D-12, 6.0D-27, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 29.938587 4 C py 89 -29.938587 5 C py + 16 -24.783561 1 C px 34 -24.783561 2 C px + 142 24.783561 8 C px 160 24.783561 9 C px + 53 22.506634 3 C py 107 -22.506634 6 C py + 125 -22.506634 7 C py 179 22.506634 10 C py + + Vector 69 Occ=0.000000D+00 E= 2.265968D-01 Symmetry=ag + MO Center= 5.1D-12, 3.0D-12, 9.9D-17, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 20.208944 4 C s 87 20.208944 5 C s + 51 -7.151835 3 C s 105 -7.151835 6 C s + 123 -7.151835 7 C s 177 -7.151835 10 C s + 53 -4.421389 3 C py 107 -4.421389 6 C py + 125 4.421389 7 C py 179 4.421389 10 C py + + Vector 70 Occ=0.000000D+00 E= 2.326953D-01 Symmetry=ag + MO Center= 4.6D-12, 2.0D-11, 1.4D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 19.615184 4 C s 87 19.615184 5 C s + 51 -16.403521 3 C s 105 -16.403521 6 C s + 123 -16.403521 7 C s 177 -16.403521 10 C s + 15 6.636408 1 C s 33 6.636408 2 C s + 141 6.636408 8 C s 159 6.636408 9 C s + + Vector 71 Occ=0.000000D+00 E= 2.374565D-01 Symmetry=au + MO Center= -1.2D-14, 2.3D-13, -2.0D-14, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 4.206901 1 C pz 36 -4.206901 2 C pz + 144 -4.206901 8 C pz 162 4.206901 9 C pz + 54 3.695424 3 C pz 108 -3.695424 6 C pz + 126 3.695424 7 C pz 180 -3.695424 10 C pz + 9 -0.400184 1 C pz 27 0.400184 2 C pz + + Vector 72 Occ=0.000000D+00 E= 2.502614D-01 Symmetry=b2g + MO Center= -3.9D-14, -1.8D-13, -2.2D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 12.086049 4 C pz 90 -12.086049 5 C pz + 54 -4.207562 3 C pz 108 4.207562 6 C pz + 126 4.207562 7 C pz 180 -4.207562 10 C pz + 18 -1.845590 1 C pz 36 1.845590 2 C pz + 144 -1.845590 8 C pz 162 1.845590 9 C pz + + Vector 73 Occ=0.000000D+00 E= 2.588788D-01 Symmetry=b2u + MO Center= 1.7D-11, 7.1D-11, 2.9D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 14.154875 3 C s 105 14.154875 6 C s + 123 -14.154875 7 C s 177 -14.154875 10 C s + 71 10.888570 4 C py 89 10.888570 5 C py + 53 5.079730 3 C py 107 5.079730 6 C py + 125 5.079730 7 C py 179 5.079730 10 C py + + Vector 74 Occ=0.000000D+00 E= 2.612595D-01 Symmetry=b1g + MO Center= -2.0D-11, -1.5D-12, 1.9D-14, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 37.009725 4 C py 89 -37.009725 5 C py + 53 22.192002 3 C py 107 -22.192002 6 C py + 125 -22.192002 7 C py 179 22.192002 10 C py + 16 -17.462472 1 C px 34 -17.462472 2 C px + 142 17.462472 8 C px 160 17.462472 9 C px + + Vector 75 Occ=0.000000D+00 E= 2.633316D-01 Symmetry=b2g + MO Center= 7.5D-16, -4.3D-14, 1.3D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.194480 4 C pz 90 -2.194480 5 C pz + 18 -1.472814 1 C pz 36 1.472814 2 C pz + 144 -1.472814 8 C pz 162 1.472814 9 C pz + 54 -1.432384 3 C pz 108 1.432384 6 C pz + 126 1.432384 7 C pz 180 -1.432384 10 C pz + + Vector 76 Occ=0.000000D+00 E= 2.752956D-01 Symmetry=b3u + MO Center= -4.0D-12, 3.5D-13, 1.7D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 34.881787 4 C px 88 34.881787 5 C px + 16 -23.610020 1 C px 34 -23.610020 2 C px + 142 -23.610020 8 C px 160 -23.610020 9 C px + 53 22.930710 3 C py 107 -22.930710 6 C py + 125 22.930710 7 C py 179 -22.930710 10 C py + + Vector 77 Occ=0.000000D+00 E= 2.778057D-01 Symmetry=ag + MO Center= -1.5D-12, -1.0D-10, -5.4D-17, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 37.229886 4 C s 87 37.229886 5 C s + 51 -17.059321 3 C s 105 -17.059321 6 C s + 123 -17.059321 7 C s 177 -17.059321 10 C s + 70 -8.440977 4 C px 88 8.440977 5 C px + 53 -5.787717 3 C py 107 -5.787717 6 C py + + Vector 78 Occ=0.000000D+00 E= 2.905611D-01 Symmetry=b2u + MO Center= -1.7D-12, -2.8D-13, -9.3D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.941570 4 C py 89 5.941570 5 C py + 53 -4.630085 3 C py 107 -4.630085 6 C py + 125 -4.630085 7 C py 179 -4.630085 10 C py + 16 -2.593416 1 C px 34 2.593416 2 C px + 142 2.593416 8 C px 160 -2.593416 9 C px + + Vector 79 Occ=0.000000D+00 E= 3.019823D-01 Symmetry=b3u + MO Center= -8.6D-12, -1.0D-10, -5.5D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 87.441463 4 C px 88 87.441463 5 C px + 53 48.075342 3 C py 107 -48.075342 6 C py + 125 48.075342 7 C py 179 -48.075342 10 C py + 16 -39.868136 1 C px 34 -39.868136 2 C px + 142 -39.868136 8 C px 160 -39.868136 9 C px + + Vector 80 Occ=0.000000D+00 E= 3.085301D-01 Symmetry=b1g + MO Center= -1.8D-12, 6.1D-11, 6.1D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 33.806557 3 C py 107 -33.806557 6 C py + 125 -33.806557 7 C py 179 33.806557 10 C py + 71 33.308612 4 C py 89 -33.308612 5 C py + 16 -28.488353 1 C px 34 -28.488353 2 C px + 142 28.488353 8 C px 160 28.488353 9 C px + + Vector 81 Occ=0.000000D+00 E= 3.245639D-01 Symmetry=b2u + MO Center= -5.4D-13, -6.1D-12, 4.2D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 29.236432 3 C s 105 29.236432 6 C s + 123 -29.236432 7 C s 177 -29.236432 10 C s + 15 -17.487180 1 C s 33 -17.487180 2 C s + 141 17.487180 8 C s 159 17.487180 9 C s + 52 9.103270 3 C px 106 -9.103270 6 C px + + Vector 82 Occ=0.000000D+00 E= 3.328461D-01 Symmetry=b1g + MO Center= 3.6D-13, 5.4D-11, -6.9D-18, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.884222 4 C py 89 -17.884222 5 C py + 51 13.981262 3 C s 105 -13.981262 6 C s + 123 13.981262 7 C s 177 -13.981262 10 C s + 15 -13.168070 1 C s 33 13.168070 2 C s + 141 13.168070 8 C s 159 -13.168070 9 C s + + Vector 83 Occ=0.000000D+00 E= 3.386006D-01 Symmetry=b3u + MO Center= 7.1D-12, -5.9D-11, 9.9D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.711210 4 C s 87 -6.711210 5 C s + 15 5.221882 1 C s 33 -5.221882 2 C s + 141 5.221882 8 C s 159 -5.221882 9 C s + 17 3.750893 1 C py 35 -3.750893 2 C py + 143 -3.750893 8 C py 161 3.750893 9 C py + + Vector 84 Occ=0.000000D+00 E= 3.449062D-01 Symmetry=ag + MO Center= -2.7D-12, 1.5D-12, -3.7D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.821200 4 C s 87 4.821200 5 C s + 39 -1.720850 3 C s 93 -1.720850 6 C s + 111 -1.720850 7 C s 165 -1.720850 10 C s + 15 -1.681395 1 C s 33 -1.681395 2 C s + 141 -1.681395 8 C s 159 -1.681395 9 C s + + Vector 85 Occ=0.000000D+00 E= 3.544500D-01 Symmetry=b1g + MO Center= 6.9D-13, 9.2D-11, -6.7D-16, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 54.113225 3 C py 107 -54.113225 6 C py + 125 -54.113225 7 C py 179 54.113225 10 C py + 16 -42.460894 1 C px 34 -42.460894 2 C px + 71 42.428080 4 C py 89 -42.428080 5 C py + 142 42.460894 8 C px 160 42.460894 9 C px + + Vector 86 Occ=0.000000D+00 E= 3.615507D-01 Symmetry=b3u + MO Center= 2.2D-12, -8.7D-12, 2.6D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 26.424476 4 C s 87 -26.424476 5 C s + 15 25.773513 1 C s 33 -25.773513 2 C s + 141 25.773513 8 C s 159 -25.773513 9 C s + 51 11.270808 3 C s 105 -11.270808 6 C s + 123 -11.270808 7 C s 177 11.270808 10 C s + + Vector 87 Occ=0.000000D+00 E= 3.665549D-01 Symmetry=ag + MO Center= -2.3D-12, 1.6D-11, -1.8D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 34.380890 3 C s 105 34.380890 6 C s + 123 34.380890 7 C s 177 34.380890 10 C s + 69 -33.634165 4 C s 87 -33.634165 5 C s + 15 -17.637782 1 C s 33 -17.637782 2 C s + 141 -17.637782 8 C s 159 -17.637782 9 C s + + Vector 88 Occ=0.000000D+00 E= 3.903465D-01 Symmetry=b3u + MO Center= 8.4D-13, -3.4D-11, 8.6D-17, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 39.940652 1 C s 33 -39.940652 2 C s + 141 39.940652 8 C s 159 -39.940652 9 C s + 69 27.667182 4 C s 87 -27.667182 5 C s + 70 19.162124 4 C px 88 19.162124 5 C px + 16 -15.438433 1 C px 34 -15.438433 2 C px + + Vector 89 Occ=0.000000D+00 E= 3.906416D-01 Symmetry=b1g + MO Center= 4.3D-13, -1.3D-12, 1.1D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 16.679235 3 C py 107 -16.679235 6 C py + 125 -16.679235 7 C py 179 16.679235 10 C py + 16 -9.409062 1 C px 34 -9.409062 2 C px + 142 9.409062 8 C px 160 9.409062 9 C px + 71 5.480604 4 C py 89 -5.480604 5 C py + + Vector 90 Occ=0.000000D+00 E= 4.043665D-01 Symmetry=ag + MO Center= 1.3D-12, -2.5D-12, 2.2D-16, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.993201 4 C s 87 14.993201 5 C s + 51 -5.957866 3 C s 105 -5.957866 6 C s + 123 -5.957866 7 C s 177 -5.957866 10 C s + 57 -5.321680 4 C s 75 -5.321680 5 C s + 44 2.424326 3 C py 52 -2.420314 3 C px + + Vector 91 Occ=0.000000D+00 E= 4.156954D-01 Symmetry=b2u + MO Center= -1.7D-12, -3.1D-12, 3.7D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 27.818606 3 C s 105 27.818606 6 C s + 123 -27.818606 7 C s 177 -27.818606 10 C s + 15 -17.890153 1 C s 33 -17.890153 2 C s + 141 17.890153 8 C s 159 17.890153 9 C s + 52 8.024169 3 C px 106 -8.024169 6 C px + + Vector 92 Occ=0.000000D+00 E= 4.428349D-01 Symmetry=b2u + MO Center= -5.5D-13, -2.1D-13, 1.0D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.246466 3 C s 105 5.246466 6 C s + 123 -5.246466 7 C s 177 -5.246466 10 C s + 52 3.984312 3 C px 106 -3.984312 6 C px + 124 3.984312 7 C px 178 -3.984312 10 C px + 71 3.523837 4 C py 89 3.523837 5 C py + + Vector 93 Occ=0.000000D+00 E= 5.487601D-01 Symmetry=b3u + MO Center= 7.1D-13, -7.6D-12, -2.8D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 10.209510 1 C s 33 -10.209510 2 C s + 141 10.209510 8 C s 159 -10.209510 9 C s + 69 9.524726 4 C s 87 -9.524726 5 C s + 57 -7.198449 4 C s 75 7.198449 5 C s + 3 4.543663 1 C s 21 -4.543663 2 C s + + Vector 94 Occ=0.000000D+00 E= 5.663582D-01 Symmetry=b1g + MO Center= 1.1D-12, 1.9D-13, 5.5D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.787273 3 C s 93 -5.787273 6 C s + 111 5.787273 7 C s 165 -5.787273 10 C s + 3 3.889484 1 C s 21 -3.889484 2 C s + 129 -3.889484 8 C s 147 3.889484 9 C s + 71 3.050624 4 C py 89 -3.050624 5 C py + + Vector 95 Occ=0.000000D+00 E= 5.691985D-01 Symmetry=ag + MO Center= -2.4D-14, -1.2D-13, -3.3D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.025539 4 C px 88 -2.025539 5 C px + 57 -1.527550 4 C s 75 -1.527550 5 C s + 44 0.792234 3 C py 98 0.792234 6 C py + 116 -0.792234 7 C py 170 -0.792234 10 C py + 51 -0.778493 3 C s 105 -0.778493 6 C s + + Vector 96 Occ=0.000000D+00 E= 5.958124D-01 Symmetry=b2u + MO Center= 2.0D-13, 2.8D-12, 1.0D-15, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.116196 3 C s 105 7.116196 6 C s + 123 -7.116196 7 C s 177 -7.116196 10 C s + 15 -3.209118 1 C s 33 -3.209118 2 C s + 141 3.209118 8 C s 159 3.209118 9 C s + 52 2.174215 3 C px 106 -2.174215 6 C px + + Vector 97 Occ=0.000000D+00 E= 6.055681D-01 Symmetry=b3u + MO Center= 4.5D-13, -1.1D-14, 1.4D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 17.552885 4 C px 88 17.552885 5 C px + 53 12.105296 3 C py 107 -12.105296 6 C py + 125 12.105296 7 C py 179 -12.105296 10 C py + 69 -9.346024 4 C s 87 9.346024 5 C s + 16 -8.608291 1 C px 34 -8.608291 2 C px + + Vector 98 Occ=0.000000D+00 E= 6.205253D-01 Symmetry=b1g + MO Center= -2.5D-12, -3.0D-12, 2.2D-16, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 18.429456 3 C py 107 -18.429456 6 C py + 125 -18.429456 7 C py 179 18.429456 10 C py + 16 -14.062071 1 C px 34 -14.062071 2 C px + 142 14.062071 8 C px 160 14.062071 9 C px + 39 -8.475493 3 C s 93 8.475493 6 C s + + Vector 99 Occ=0.000000D+00 E= 6.331563D-01 Symmetry=ag + MO Center= 2.3D-12, -2.6D-12, 4.1D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.816250 4 C s 87 9.816250 5 C s + 51 -5.707110 3 C s 105 -5.707110 6 C s + 123 -5.707110 7 C s 177 -5.707110 10 C s + 52 -1.921667 3 C px 106 1.921667 6 C px + 124 1.921667 7 C px 178 -1.921667 10 C px + + Vector 100 Occ=0.000000D+00 E= 6.811632D-01 Symmetry=b1u + MO Center= 2.6D-16, 2.1D-16, -5.1D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.415325 3 C pz 99 0.415325 6 C pz + 117 0.415325 7 C pz 171 0.415325 10 C pz + 42 -0.358188 3 C pz 96 -0.358188 6 C pz + 114 -0.358188 7 C pz 168 -0.358188 10 C pz + 60 -0.331884 4 C pz 78 -0.331884 5 C pz + + Vector 101 Occ=0.000000D+00 E= 6.996268D-01 Symmetry=b3g + MO Center= 6.3D-17, -2.5D-16, -5.7D-16, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.503479 1 C pz 27 0.503479 2 C pz + 135 -0.503479 8 C pz 153 -0.503479 9 C pz + 6 -0.443355 1 C pz 24 -0.443355 2 C pz + 132 0.443355 8 C pz 150 0.443355 9 C pz + 45 0.350747 3 C pz 99 0.350747 6 C pz + + Vector 102 Occ=0.000000D+00 E= 7.001813D-01 Symmetry=b3u + MO Center= 5.5D-12, -6.7D-12, 1.5D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 19.821138 4 C px 88 19.821138 5 C px + 16 -12.264123 1 C px 34 -12.264123 2 C px + 142 -12.264123 8 C px 160 -12.264123 9 C px + 15 11.277591 1 C s 33 -11.277591 2 C s + 141 11.277591 8 C s 159 -11.277591 9 C s + + Vector 103 Occ=0.000000D+00 E= 7.304498D-01 Symmetry=ag + MO Center= -4.1D-12, -1.5D-12, -3.4D-16, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 16.604966 4 C s 87 16.604966 5 C s + 51 -6.794420 3 C s 105 -6.794420 6 C s + 123 -6.794420 7 C s 177 -6.794420 10 C s + 53 -3.641471 3 C py 107 -3.641471 6 C py + 125 3.641471 7 C py 179 3.641471 10 C py + + Vector 104 Occ=0.000000D+00 E= 7.317240D-01 Symmetry=b2g + MO Center= -3.6D-16, 1.0D-15, -1.4D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.598618 4 C pz 90 -1.598618 5 C pz + 45 -0.970106 3 C pz 99 0.970106 6 C pz + 117 0.970106 7 C pz 171 -0.970106 10 C pz + 42 0.504583 3 C pz 63 0.506201 4 C pz + 81 -0.506201 5 C pz 96 -0.504583 6 C pz + + Vector 105 Occ=0.000000D+00 E= 7.341948D-01 Symmetry=b1u + MO Center= -1.7D-15, 5.2D-16, 3.8D-16, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.810945 3 C pz 99 0.810945 6 C pz + 117 0.810945 7 C pz 171 0.810945 10 C pz + 9 -0.690009 1 C pz 27 -0.690009 2 C pz + 135 -0.690009 8 C pz 153 -0.690009 9 C pz + 54 -0.666635 3 C pz 108 -0.666635 6 C pz + + Vector 106 Occ=0.000000D+00 E= 7.550815D-01 Symmetry=au + MO Center= -2.7D-15, -3.0D-14, -2.1D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.902618 1 C pz 27 -0.902618 2 C pz + 135 -0.902618 8 C pz 153 0.902618 9 C pz + 18 -0.656290 1 C pz 36 0.656290 2 C pz + 144 0.656290 8 C pz 162 -0.656290 9 C pz + 6 -0.454061 1 C pz 24 0.454061 2 C pz + + Vector 107 Occ=0.000000D+00 E= 7.616653D-01 Symmetry=b2u + MO Center= -9.3D-12, 1.6D-10, 1.3D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 22.754451 3 C s 105 22.754451 6 C s + 123 -22.754451 7 C s 177 -22.754451 10 C s + 15 -12.605613 1 C s 33 -12.605613 2 C s + 141 12.605613 8 C s 159 12.605613 9 C s + 71 7.846686 4 C py 89 7.846686 5 C py + + Vector 108 Occ=0.000000D+00 E= 7.716758D-01 Symmetry=ag + MO Center= 8.9D-12, -1.4D-10, 7.4D-18, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 25.077305 4 C s 87 25.077305 5 C s + 51 -21.121228 3 C s 105 -21.121228 6 C s + 123 -21.121228 7 C s 177 -21.121228 10 C s + 15 8.472735 1 C s 33 8.472735 2 C s + 141 8.472735 8 C s 159 8.472735 9 C s + + Vector 109 Occ=0.000000D+00 E= 7.750065D-01 Symmetry=b2g + MO Center= 1.7D-14, 2.4D-14, 1.4D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.271054 1 C pz 27 -1.271054 2 C pz + 135 1.271054 8 C pz 153 -1.271054 9 C pz + 18 -1.220739 1 C pz 36 1.220739 2 C pz + 144 -1.220739 8 C pz 162 1.220739 9 C pz + 72 -0.832704 4 C pz 90 0.832704 5 C pz + + Vector 110 Occ=0.000000D+00 E= 7.922661D-01 Symmetry=b3g + MO Center= -1.1D-14, 1.3D-14, -7.1D-15, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -1.015165 3 C pz 108 -1.015165 6 C pz + 126 1.015165 7 C pz 180 1.015165 10 C pz + 45 0.933030 3 C pz 99 0.933030 6 C pz + 117 -0.933030 7 C pz 171 -0.933030 10 C pz + 18 0.617307 1 C pz 36 0.617307 2 C pz + + Vector 111 Occ=0.000000D+00 E= 7.930191D-01 Symmetry=b1u + MO Center= -1.4D-14, -1.2D-14, -4.9D-17, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.224538 4 C pz 81 1.224538 5 C pz + 72 -1.212049 4 C pz 90 -1.212049 5 C pz + 60 -0.693604 4 C pz 78 -0.693604 5 C pz + 54 0.656698 3 C pz 108 0.656698 6 C pz + 126 0.656698 7 C pz 180 0.656698 10 C pz + + Vector 112 Occ=0.000000D+00 E= 7.976355D-01 Symmetry=b3u + MO Center= -9.3D-12, 1.6D-13, -6.3D-16, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 15.160438 4 C px 88 15.160438 5 C px + 51 8.189502 3 C s 105 -8.189502 6 C s + 123 -8.189502 7 C s 177 8.189502 10 C s + 57 5.691173 4 C s 75 -5.691173 5 C s + 69 5.409023 4 C s 87 -5.409023 5 C s + + Vector 113 Occ=0.000000D+00 E= 8.123016D-01 Symmetry=b2u + MO Center= -1.5D-13, -1.3D-11, -1.9D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.786669 1 C s 33 6.786669 2 C s + 141 -6.786669 8 C s 159 -6.786669 9 C s + 53 5.599763 3 C py 107 5.599763 6 C py + 125 5.599763 7 C py 179 5.599763 10 C py + 71 4.207856 4 C py 89 4.207856 5 C py + + Vector 114 Occ=0.000000D+00 E= 8.147218D-01 Symmetry=b3u + MO Center= 5.5D-14, 2.2D-11, -8.9D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 19.569143 1 C s 33 -19.569143 2 C s + 141 19.569143 8 C s 159 -19.569143 9 C s + 69 17.830888 4 C s 87 -17.830888 5 C s + 70 12.949490 4 C px 88 12.949490 5 C px + 51 9.359653 3 C s 105 -9.359653 6 C s + + Vector 115 Occ=0.000000D+00 E= 8.232501D-01 Symmetry=b1g + MO Center= 4.2D-12, -5.2D-12, -1.7D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.266084 4 C py 89 -15.266084 5 C py + 15 -10.125133 1 C s 33 10.125133 2 C s + 141 10.125133 8 C s 159 -10.125133 9 C s + 53 8.995498 3 C py 107 -8.995498 6 C py + 125 -8.995498 7 C py 179 8.995498 10 C py + + Vector 116 Occ=0.000000D+00 E= 8.392988D-01 Symmetry=b1g + MO Center= 1.1D-12, 1.7D-13, -3.9D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 18.456405 4 C py 89 -18.456405 5 C py + 53 10.374713 3 C py 107 -10.374713 6 C py + 125 -10.374713 7 C py 179 10.374713 10 C py + 16 -7.347147 1 C px 34 -7.347147 2 C px + 142 7.347147 8 C px 160 7.347147 9 C px + + Vector 117 Occ=0.000000D+00 E= 8.397382D-01 Symmetry=b3u + MO Center= 8.3D-13, -1.3D-13, -4.7D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.990121 1 C s 33 -7.990121 2 C s + 141 7.990121 8 C s 159 -7.990121 9 C s + 69 3.690619 4 C s 87 -3.690619 5 C s + 3 -2.918899 1 C s 21 2.918899 2 C s + 129 -2.918899 8 C s 147 2.918899 9 C s + + Vector 118 Occ=0.000000D+00 E= 8.418948D-01 Symmetry=au + MO Center= 1.4D-14, -8.7D-16, -4.5D-17, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.825417 1 C pz 36 -1.825417 2 C pz + 144 -1.825417 8 C pz 162 1.825417 9 C pz + 54 1.721266 3 C pz 108 -1.721266 6 C pz + 126 1.721266 7 C pz 180 -1.721266 10 C pz + 45 -1.102290 3 C pz 99 1.102290 6 C pz + + Vector 119 Occ=0.000000D+00 E= 8.438587D-01 Symmetry=ag + MO Center= -2.0D-13, 1.7D-12, 2.8D-17, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.666524 4 C s 75 6.666524 5 C s + 69 5.471897 4 C s 87 5.471897 5 C s + 70 -5.192299 4 C px 88 5.192299 5 C px + 39 -3.519899 3 C s 93 -3.519899 6 C s + 111 -3.519899 7 C s 165 -3.519899 10 C s + + Vector 120 Occ=0.000000D+00 E= 8.455723D-01 Symmetry=b2u + MO Center= -8.6D-13, 1.1D-13, 5.4D-15, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.830433 3 C s 93 5.830433 6 C s + 111 -5.830433 7 C s 165 -5.830433 10 C s + 71 4.292336 4 C py 89 4.292336 5 C py + 3 -4.048259 1 C s 21 -4.048259 2 C s + 129 4.048259 8 C s 147 4.048259 9 C s + + Vector 121 Occ=0.000000D+00 E= 8.602387D-01 Symmetry=ag + MO Center= -1.2D-12, -9.7D-12, -1.7D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 11.912995 4 C s 87 11.912995 5 C s + 15 -3.847356 1 C s 33 -3.847356 2 C s + 141 -3.847356 8 C s 159 -3.847356 9 C s + 3 3.099419 1 C s 21 3.099419 2 C s + 129 3.099419 8 C s 147 3.099419 9 C s + + Vector 122 Occ=0.000000D+00 E= 8.612768D-01 Symmetry=b1g + MO Center= 2.1D-11, -2.8D-12, 9.7D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 16.870085 4 C py 89 -16.870085 5 C py + 53 14.152322 3 C py 107 -14.152322 6 C py + 125 -14.152322 7 C py 179 14.152322 10 C py + 16 -11.620757 1 C px 34 -11.620757 2 C px + 142 11.620757 8 C px 160 11.620757 9 C px + + Vector 123 Occ=0.000000D+00 E= 8.789349D-01 Symmetry=ag + MO Center= -1.7D-12, -1.4D-12, 1.2D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -21.810641 4 C s 87 -21.810641 5 C s + 51 20.826738 3 C s 105 20.826738 6 C s + 123 20.826738 7 C s 177 20.826738 10 C s + 15 -9.866664 1 C s 33 -9.866664 2 C s + 141 -9.866664 8 C s 159 -9.866664 9 C s + + Vector 124 Occ=0.000000D+00 E= 8.792465D-01 Symmetry=b3u + MO Center= -9.6D-13, 8.3D-12, 6.8D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.609056 1 C s 33 -5.609056 2 C s + 141 5.609056 8 C s 159 -5.609056 9 C s + 57 5.338880 4 C s 75 -5.338880 5 C s + 16 -4.595356 1 C px 34 -4.595356 2 C px + 142 -4.595356 8 C px 160 -4.595356 9 C px + + Vector 125 Occ=0.000000D+00 E= 8.809335D-01 Symmetry=b2g + MO Center= -7.3D-15, 9.0D-16, -6.9D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 5.037357 4 C pz 90 -5.037357 5 C pz + 63 -2.443108 4 C pz 81 2.443108 5 C pz + 54 -1.892332 3 C pz 108 1.892332 6 C pz + 126 1.892332 7 C pz 180 -1.892332 10 C pz + 18 -1.081254 1 C pz 36 1.081254 2 C pz + + Vector 126 Occ=0.000000D+00 E= 8.885022D-01 Symmetry=b1g + MO Center= -1.3D-12, -2.6D-12, -1.6D-17, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.719692 4 C py 89 -17.719692 5 C py + 15 -9.085611 1 C s 33 9.085611 2 C s + 141 9.085611 8 C s 159 -9.085611 9 C s + 51 7.893599 3 C s 105 -7.893599 6 C s + 123 7.893599 7 C s 177 -7.893599 10 C s + + Vector 127 Occ=0.000000D+00 E= 8.943736D-01 Symmetry=b2u + MO Center= -4.4D-13, 9.6D-13, 1.4D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.597899 1 C s 33 5.597899 2 C s + 141 -5.597899 8 C s 159 -5.597899 9 C s + 71 3.716546 4 C py 89 3.716546 5 C py + 51 -2.799947 3 C s 105 -2.799947 6 C s + 123 2.799947 7 C s 177 2.799947 10 C s + + Vector 128 Occ=0.000000D+00 E= 8.963091D-01 Symmetry=b3u + MO Center= -2.1D-13, -4.0D-13, 2.8D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 23.368789 1 C s 33 -23.368789 2 C s + 141 23.368789 8 C s 159 -23.368789 9 C s + 69 20.480684 4 C s 87 -20.480684 5 C s + 17 9.169031 1 C py 35 -9.169031 2 C py + 143 -9.169031 8 C py 161 9.169031 9 C py + + Vector 129 Occ=0.000000D+00 E= 9.030964D-01 Symmetry=b2u + MO Center= -1.1D-11, 3.3D-12, -2.1D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 25.407901 3 C s 105 25.407901 6 C s + 123 -25.407901 7 C s 177 -25.407901 10 C s + 15 -12.636710 1 C s 33 -12.636710 2 C s + 141 12.636710 8 C s 159 12.636710 9 C s + 71 9.277699 4 C py 89 9.277699 5 C py + + Vector 130 Occ=0.000000D+00 E= 9.100040D-01 Symmetry=ag + MO Center= -3.2D-12, -4.2D-13, -5.5D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.542098 3 C s 69 -6.529351 4 C s + 87 -6.529351 5 C s 105 6.542098 6 C s + 123 6.542098 7 C s 177 6.542098 10 C s + 15 -3.406823 1 C s 33 -3.406823 2 C s + 141 -3.406823 8 C s 159 -3.406823 9 C s + + Vector 131 Occ=0.000000D+00 E= 9.157819D-01 Symmetry=b1g + MO Center= 1.4D-12, -2.1D-11, 3.3D-16, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 14.331375 3 C py 107 -14.331375 6 C py + 125 -14.331375 7 C py 179 14.331375 10 C py + 16 -11.189208 1 C px 34 -11.189208 2 C px + 142 11.189208 8 C px 160 11.189208 9 C px + 39 -9.833649 3 C s 93 9.833649 6 C s + + Vector 132 Occ=0.000000D+00 E= 9.390285D-01 Symmetry=b2u + MO Center= -5.9D-12, 2.8D-12, 7.7D-17, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.637268 3 C s 105 11.637268 6 C s + 123 -11.637268 7 C s 177 -11.637268 10 C s + 15 -6.354371 1 C s 33 -6.354371 2 C s + 141 6.354371 8 C s 159 6.354371 9 C s + 71 4.017508 4 C py 89 4.017508 5 C py + + Vector 133 Occ=0.000000D+00 E= 9.842901D-01 Symmetry=b3u + MO Center= 4.6D-12, 1.3D-11, -4.1D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 26.490527 4 C px 88 26.490527 5 C px + 16 -12.820568 1 C px 34 -12.820568 2 C px + 142 -12.820568 8 C px 160 -12.820568 9 C px + 53 12.731613 3 C py 107 -12.731613 6 C py + 125 12.731613 7 C py 179 -12.731613 10 C py + + Vector 134 Occ=0.000000D+00 E= 9.898282D-01 Symmetry=b1g + MO Center= 2.6D-12, 2.2D-13, -8.3D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.293763 4 C py 89 -15.293763 5 C py + 53 13.321751 3 C py 107 -13.321751 6 C py + 125 -13.321751 7 C py 179 13.321751 10 C py + 16 -11.046360 1 C px 34 -11.046360 2 C px + 142 11.046360 8 C px 160 11.046360 9 C px + + Vector 135 Occ=0.000000D+00 E= 1.092305D+00 Symmetry=b3u + MO Center= -7.4D-13, 1.9D-13, 4.0D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 10.172007 4 C px 88 10.172007 5 C px + 53 7.301629 3 C py 107 -7.301629 6 C py + 125 7.301629 7 C py 179 -7.301629 10 C py + 69 -6.561207 4 C s 87 6.561207 5 C s + 57 5.886732 4 C s 75 -5.886732 5 C s + + Vector 136 Occ=0.000000D+00 E= 1.151144D+00 Symmetry=b2u + MO Center= 1.2D-13, -1.1D-12, 2.0D-18, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.906117 3 C s 93 2.906117 6 C s + 111 -2.906117 7 C s 165 -2.906117 10 C s + 71 2.438070 4 C py 89 2.438070 5 C py + 62 2.415769 4 C py 80 2.415769 5 C py + 3 -1.716134 1 C s 21 -1.716134 2 C s + + Vector 137 Occ=0.000000D+00 E= 1.161098D+00 Symmetry=b1g + MO Center= 7.7D-13, 3.1D-13, 1.2D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.020749 3 C py 107 -7.020749 6 C py + 125 -7.020749 7 C py 179 7.020749 10 C py + 71 6.368623 4 C py 89 -6.368623 5 C py + 16 -5.853157 1 C px 34 -5.853157 2 C px + 142 5.853157 8 C px 160 5.853157 9 C px + + Vector 138 Occ=0.000000D+00 E= 1.193645D+00 Symmetry=ag + MO Center= 1.1D-12, 9.7D-13, -2.1D-18, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 9.381575 4 C s 75 9.381575 5 C s + 39 -5.245223 3 C s 93 -5.245223 6 C s + 111 -5.245223 7 C s 165 -5.245223 10 C s + 69 4.766138 4 C s 87 4.766138 5 C s + 51 -3.797294 3 C s 105 -3.797294 6 C s + + Vector 139 Occ=0.000000D+00 E= 1.215001D+00 Symmetry=b3g + MO Center= -2.3D-13, 4.1D-13, -2.2D-17, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.218058 13 H pz 200 0.218058 14 H pz + 205 -0.218058 15 H pz 220 -0.218058 18 H pz + 65 0.195963 4 C d -1 83 0.195963 5 C d -1 + 49 0.193119 3 C d 1 103 -0.193119 6 C d 1 + 121 0.193119 7 C d 1 175 -0.193119 10 C d 1 + + Vector 140 Occ=0.000000D+00 E= 1.260864D+00 Symmetry=b1u + MO Center= -2.4D-13, 7.8D-15, 7.3D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.254509 11 H pz 190 0.254509 12 H pz + 210 0.254509 16 H pz 215 0.254509 17 H pz + 11 -0.229184 1 C d -1 29 -0.229184 2 C d -1 + 137 0.229184 8 C d -1 155 0.229184 9 C d -1 + 67 0.178807 4 C d 1 85 -0.178807 5 C d 1 + + Vector 141 Occ=0.000000D+00 E= 1.292416D+00 Symmetry=b1u + MO Center= -1.5D-14, 4.9D-13, -7.6D-18, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.308297 4 C d 1 85 -0.308297 5 C d 1 + 13 0.260505 1 C d 1 31 -0.260505 2 C d 1 + 139 0.260505 8 C d 1 157 -0.260505 9 C d 1 + 47 0.184648 3 C d -1 101 0.184648 6 C d -1 + 119 -0.184648 7 C d -1 173 -0.184648 10 C d -1 + + Vector 142 Occ=0.000000D+00 E= 1.293269D+00 Symmetry=au + MO Center= 1.4D-13, 5.6D-13, 1.6D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.289933 13 H pz 200 -0.289933 14 H pz + 205 0.289933 15 H pz 220 -0.289933 18 H pz + 49 0.233141 3 C d 1 103 0.233141 6 C d 1 + 121 -0.233141 7 C d 1 175 -0.233141 10 C d 1 + 65 0.160453 4 C d -1 83 -0.160453 5 C d -1 + + Vector 143 Occ=0.000000D+00 E= 1.319634D+00 Symmetry=b3g + MO Center= -2.7D-13, -4.6D-13, -8.5D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.278429 4 C d -1 83 0.278429 5 C d -1 + 47 -0.243999 3 C d -1 101 -0.243999 6 C d -1 + 119 -0.243999 7 C d -1 173 -0.243999 10 C d -1 + 11 0.203293 1 C d -1 29 0.203293 2 C d -1 + 137 0.203293 8 C d -1 155 0.203293 9 C d -1 + + Vector 144 Occ=0.000000D+00 E= 1.323907D+00 Symmetry=ag + MO Center= -5.1D-14, -8.1D-14, 2.0D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.965099 3 C px 97 -2.965099 6 C px + 115 -2.965099 7 C px 169 2.965099 10 C px + 61 -2.480528 4 C px 79 2.480528 5 C px + 51 2.015212 3 C s 105 2.015212 6 C s + 123 2.015212 7 C s 177 2.015212 10 C s + + Vector 145 Occ=0.000000D+00 E= 1.324563D+00 Symmetry=b2g + MO Center= 1.4D-13, -3.7D-13, -2.8D-17, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.624479 4 C pz 90 -0.624479 5 C pz + 185 -0.241723 11 H pz 190 0.241723 12 H pz + 210 -0.241723 16 H pz 215 0.241723 17 H pz + 54 -0.222130 3 C pz 108 0.222130 6 C pz + 126 0.222130 7 C pz 180 -0.222130 10 C pz + + Vector 146 Occ=0.000000D+00 E= 1.333173D+00 Symmetry=b3g + MO Center= 8.6D-14, -1.1D-13, 3.2D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.270000 1 C d 1 31 -0.270000 2 C d 1 + 139 -0.270000 8 C d 1 157 0.270000 9 C d 1 + 185 -0.218658 11 H pz 190 -0.218658 12 H pz + 210 0.218658 16 H pz 215 0.218658 17 H pz + 195 0.208081 13 H pz 200 0.208081 14 H pz + + Vector 147 Occ=0.000000D+00 E= 1.345835D+00 Symmetry=b2u + MO Center= -1.4D-12, -1.7D-14, 7.5D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.893112 3 C s 93 5.893112 6 C s + 111 -5.893112 7 C s 165 -5.893112 10 C s + 62 4.967813 4 C py 80 4.967813 5 C py + 43 4.798031 3 C px 97 -4.798031 6 C px + 115 4.798031 7 C px 169 -4.798031 10 C px + + Vector 148 Occ=0.000000D+00 E= 1.380090D+00 Symmetry=b1u + MO Center= 7.8D-14, -3.2D-13, 2.3D-18, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 -0.298969 13 H pz 200 -0.298969 14 H pz + 205 -0.298969 15 H pz 220 -0.298969 18 H pz + 67 0.276151 4 C d 1 85 -0.276151 5 C d 1 + 45 0.171604 3 C pz 99 0.171604 6 C pz + 117 0.171604 7 C pz 171 0.171604 10 C pz + + Vector 149 Occ=0.000000D+00 E= 1.385450D+00 Symmetry=au + MO Center= 2.6D-13, -1.7D-13, -6.0D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.257257 3 C d -1 65 -0.257469 4 C d -1 + 83 0.257469 5 C d -1 101 -0.257257 6 C d -1 + 119 -0.257257 7 C d -1 173 0.257257 10 C d -1 + 185 -0.232972 11 H pz 190 0.232972 12 H pz + 210 0.232972 16 H pz 215 -0.232972 17 H pz + + Vector 150 Occ=0.000000D+00 E= 1.408704D+00 Symmetry=b1g + MO Center= -5.3D-13, 9.7D-14, 5.3D-16, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.825807 3 C py 107 -5.825807 6 C py + 125 -5.825807 7 C py 179 5.825807 10 C py + 62 -5.723926 4 C py 80 5.723926 5 C py + 16 -4.633769 1 C px 34 -4.633769 2 C px + 142 4.633769 8 C px 160 4.633769 9 C px + + Vector 151 Occ=0.000000D+00 E= 1.421107D+00 Symmetry=b3u + MO Center= 3.6D-13, -1.2D-13, 9.6D-18, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 13.198357 4 C px 79 13.198357 5 C px + 15 10.653793 1 C s 33 -10.653793 2 C s + 69 10.604376 4 C s 87 -10.604376 5 C s + 141 10.653793 8 C s 159 -10.653793 9 C s + 39 6.844064 3 C s 93 -6.844064 6 C s + + Vector 152 Occ=0.000000D+00 E= 1.602697D+00 Symmetry=b3u + MO Center= 3.2D-14, -6.5D-13, -2.5D-18, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 23.504687 4 C s 75 -23.504687 5 C s + 3 -12.997401 1 C s 21 12.997401 2 C s + 129 -12.997401 8 C s 147 12.997401 9 C s + 39 -10.255182 3 C s 93 10.255182 6 C s + 111 10.255182 7 C s 165 -10.255182 10 C s + + Vector 153 Occ=0.000000D+00 E= 1.659297D+00 Symmetry=b1g + MO Center= 1.5D-12, -3.1D-13, -1.4D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 18.697010 3 C s 93 -18.697010 6 C s + 111 18.697010 7 C s 165 -18.697010 10 C s + 62 18.210812 4 C py 80 -18.210812 5 C py + 3 14.528099 1 C s 21 -14.528099 2 C s + 129 -14.528099 8 C s 147 14.528099 9 C s + + Vector 154 Occ=0.000000D+00 E= 1.710320D+00 Symmetry=ag + MO Center= -3.1D-13, 5.0D-13, 1.3D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.900186 4 C s 87 4.900186 5 C s + 51 -2.562599 3 C s 105 -2.562599 6 C s + 123 -2.562599 7 C s 177 -2.562599 10 C s + 70 -0.672030 4 C px 88 0.672030 5 C px + 52 -0.623227 3 C px 53 -0.625059 3 C py + + Vector 155 Occ=0.000000D+00 E= 1.712232D+00 Symmetry=b2g + MO Center= 4.9D-15, -8.3D-14, -1.9D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.284350 4 C pz 81 -1.284350 5 C pz + 45 -0.861947 3 C pz 99 0.861947 6 C pz + 117 0.861947 7 C pz 171 -0.861947 10 C pz + 9 -0.714657 1 C pz 27 0.714657 2 C pz + 135 -0.714657 8 C pz 153 0.714657 9 C pz + + Vector 156 Occ=0.000000D+00 E= 1.722287D+00 Symmetry=b2u + MO Center= 5.0D-13, -1.2D-13, 3.6D-18, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.258070 3 C s 105 1.258070 6 C s + 123 -1.258070 7 C s 177 -1.258070 10 C s + 44 -0.827844 3 C py 98 -0.827844 6 C py + 116 -0.827844 7 C py 170 -0.827844 10 C py + 15 -0.739450 1 C s 33 -0.739450 2 C s + + Vector 157 Occ=0.000000D+00 E= 1.752936D+00 Symmetry=ag + MO Center= 3.5D-14, -1.8D-13, 3.9D-18, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.923893 4 C s 87 1.923893 5 C s + 51 -0.891157 3 C s 105 -0.891157 6 C s + 123 -0.891157 7 C s 177 -0.891157 10 C s + 3 -0.707771 1 C s 21 -0.707771 2 C s + 129 -0.707771 8 C s 147 -0.707771 9 C s + + Vector 158 Occ=0.000000D+00 E= 1.756782D+00 Symmetry=au + MO Center= 4.6D-14, 3.6D-13, -1.0D-16, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.690768 1 C pz 27 -0.690768 2 C pz + 135 -0.690768 8 C pz 153 0.690768 9 C pz + 18 -0.464605 1 C pz 36 0.464605 2 C pz + 144 0.464605 8 C pz 162 -0.464605 9 C pz + 45 0.448393 3 C pz 99 -0.448393 6 C pz + + Vector 159 Occ=0.000000D+00 E= 1.780936D+00 Symmetry=b1u + MO Center= 1.2D-14, 9.7D-14, 1.1D-17, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.472158 3 C pz 99 0.472158 6 C pz + 117 0.472158 7 C pz 171 0.472158 10 C pz + 63 -0.416611 4 C pz 81 -0.416611 5 C pz + 67 -0.388553 4 C d 1 85 0.388553 5 C d 1 + 195 -0.286425 13 H pz 200 -0.286425 14 H pz + + Vector 160 Occ=0.000000D+00 E= 1.818898D+00 Symmetry=b2g + MO Center= 1.5D-14, -2.5D-13, -4.1D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.670130 4 C pz 90 -0.670130 5 C pz + 63 -0.528509 4 C pz 81 0.528509 5 C pz + 9 -0.360318 1 C pz 27 0.360318 2 C pz + 135 -0.360318 8 C pz 153 0.360318 9 C pz + 47 0.352963 3 C d -1 101 -0.352963 6 C d -1 + + Vector 161 Occ=0.000000D+00 E= 1.821064D+00 Symmetry=b2u + MO Center= 6.3D-12, 4.3D-13, 1.1D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.564694 3 C s 105 3.564694 6 C s + 123 -3.564694 7 C s 177 -3.564694 10 C s + 15 -2.175221 1 C s 33 -2.175221 2 C s + 141 2.175221 8 C s 159 2.175221 9 C s + 71 1.465915 4 C py 89 1.465915 5 C py + + Vector 162 Occ=0.000000D+00 E= 1.822920D+00 Symmetry=b1g + MO Center= -4.4D-12, -1.4D-12, 3.6D-16, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.757358 4 C py 89 -5.757358 5 C py + 39 4.657460 3 C s 93 -4.657460 6 C s + 111 4.657460 7 C s 165 -4.657460 10 C s + 3 4.472372 1 C s 21 -4.472372 2 C s + 129 -4.472372 8 C s 147 4.472372 9 C s + + Vector 163 Occ=0.000000D+00 E= 1.829211D+00 Symmetry=ag + MO Center= 8.3D-13, -1.3D-12, 2.7D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.450633 4 C s 87 9.450633 5 C s + 51 -5.483223 3 C s 105 -5.483223 6 C s + 123 -5.483223 7 C s 177 -5.483223 10 C s + 70 -2.171337 4 C px 88 2.171337 5 C px + 57 1.540494 4 C s 75 1.540494 5 C s + + Vector 164 Occ=0.000000D+00 E= 1.836697D+00 Symmetry=b2u + MO Center= -2.7D-12, -6.0D-13, 7.4D-16, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.532737 1 C s 33 2.532737 2 C s + 141 -2.532737 8 C s 159 -2.532737 9 C s + 51 -2.243226 3 C s 105 -2.243226 6 C s + 123 2.243226 7 C s 177 2.243226 10 C s + 39 2.201477 3 C s 93 2.201477 6 C s + + Vector 165 Occ=0.000000D+00 E= 1.838366D+00 Symmetry=b3g + MO Center= -5.9D-14, -9.6D-14, -8.3D-16, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.403687 4 C d -1 83 0.403687 5 C d -1 + 45 0.368359 3 C pz 99 0.368359 6 C pz + 117 -0.368359 7 C pz 171 -0.368359 10 C pz + 195 -0.357657 13 H pz 200 -0.357657 14 H pz + 205 0.357657 15 H pz 220 0.357657 18 H pz + + Vector 166 Occ=0.000000D+00 E= 1.861503D+00 Symmetry=ag + MO Center= -9.0D-13, 9.0D-13, 4.1D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.588179 3 C s 105 2.588179 6 C s + 123 2.588179 7 C s 177 2.588179 10 C s + 15 -2.346810 1 C s 33 -2.346810 2 C s + 141 -2.346810 8 C s 159 -2.346810 9 C s + 44 0.867078 3 C py 98 0.867078 6 C py + + Vector 167 Occ=0.000000D+00 E= 1.879738D+00 Symmetry=b1g + MO Center= 6.0D-13, -4.3D-11, -3.2D-16, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 6.160790 3 C s 93 -6.160790 6 C s + 111 6.160790 7 C s 165 -6.160790 10 C s + 62 5.798047 4 C py 80 -5.798047 5 C py + 71 4.463751 4 C py 89 -4.463751 5 C py + 15 -2.133374 1 C s 33 2.133374 2 C s + + Vector 168 Occ=0.000000D+00 E= 1.882541D+00 Symmetry=b3u + MO Center= 5.2D-13, 2.3D-11, 1.5D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 7.741728 4 C px 88 7.741728 5 C px + 69 3.736617 4 C s 87 -3.736617 5 C s + 51 3.643339 3 C s 105 -3.643339 6 C s + 123 -3.643339 7 C s 177 3.643339 10 C s + 15 3.062902 1 C s 33 -3.062902 2 C s + + Vector 169 Occ=0.000000D+00 E= 1.885606D+00 Symmetry=b3u + MO Center= -2.4D-13, 2.0D-11, -1.1D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.360322 1 C s 33 -5.360322 2 C s + 141 5.360322 8 C s 159 -5.360322 9 C s + 70 4.648490 4 C px 88 4.648490 5 C px + 16 -3.379628 1 C px 34 -3.379628 2 C px + 57 -3.373410 4 C s 75 3.373410 5 C s + + Vector 170 Occ=0.000000D+00 E= 1.895931D+00 Symmetry=b2u + MO Center= -2.6D-13, 4.6D-13, -1.0D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.811215 1 C s 21 2.811215 2 C s + 129 -2.811215 8 C s 147 -2.811215 9 C s + 39 -2.178798 3 C s 93 -2.178798 6 C s + 111 2.178798 7 C s 165 2.178798 10 C s + 44 1.741646 3 C py 98 1.741646 6 C py + + Vector 171 Occ=0.000000D+00 E= 1.972365D+00 Symmetry=au + MO Center= -6.8D-13, 4.9D-14, 2.1D-16, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.363152 13 H pz 200 -0.363152 14 H pz + 205 0.363152 15 H pz 220 -0.363152 18 H pz + 49 -0.265851 3 C d 1 103 -0.265851 6 C d 1 + 121 0.265851 7 C d 1 175 0.265851 10 C d 1 + 65 -0.255806 4 C d -1 83 0.255806 5 C d -1 + + Vector 172 Occ=0.000000D+00 E= 1.983109D+00 Symmetry=b3g + MO Center= 6.6D-13, 1.3D-11, -1.2D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.408342 11 H pz 190 0.408342 12 H pz + 210 -0.408342 16 H pz 215 -0.408342 17 H pz + 11 0.269945 1 C d -1 29 0.269945 2 C d -1 + 137 0.269945 8 C d -1 155 0.269945 9 C d -1 + 13 0.220914 1 C d 1 31 -0.220914 2 C d 1 + + Vector 173 Occ=0.000000D+00 E= 1.985309D+00 Symmetry=b1u + MO Center= -1.3D-13, -1.3D-11, -3.5D-18, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.395500 11 H pz 190 0.395500 12 H pz + 210 0.395500 16 H pz 215 0.395500 17 H pz + 11 0.288379 1 C d -1 29 0.288379 2 C d -1 + 137 -0.288379 8 C d -1 155 -0.288379 9 C d -1 + 195 0.225375 13 H pz 200 0.225375 14 H pz + + Vector 174 Occ=0.000000D+00 E= 1.994614D+00 Symmetry=ag + MO Center= -9.6D-13, -3.1D-14, 4.1D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.643702 4 C s 75 4.643702 5 C s + 69 -3.084137 4 C s 87 -3.084137 5 C s + 61 -2.622209 4 C px 79 2.622209 5 C px + 51 2.275344 3 C s 105 2.275344 6 C s + 123 2.275344 7 C s 177 2.275344 10 C s + + Vector 175 Occ=0.000000D+00 E= 2.002284D+00 Symmetry=b3u + MO Center= 1.7D-13, 6.3D-13, -5.0D-19, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.679798 1 C s 33 -7.679798 2 C s + 69 7.709802 4 C s 87 -7.709802 5 C s + 141 7.679798 8 C s 159 -7.679798 9 C s + 57 -3.337364 4 C s 75 3.337364 5 C s + 17 2.895392 1 C py 35 -2.895392 2 C py + + Vector 176 Occ=0.000000D+00 E= 2.058177D+00 Symmetry=ag + MO Center= 6.4D-14, -2.2D-13, 1.9D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.863026 4 C s 87 9.863026 5 C s + 51 -8.098364 3 C s 105 -8.098364 6 C s + 123 -8.098364 7 C s 177 -8.098364 10 C s + 15 3.160028 1 C s 33 3.160028 2 C s + 141 3.160028 8 C s 159 3.160028 9 C s + + Vector 177 Occ=0.000000D+00 E= 2.077999D+00 Symmetry=b2g + MO Center= -1.5D-14, -5.6D-14, -3.2D-18, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.940049 4 C pz 90 -0.940049 5 C pz + 49 -0.387263 3 C d 1 103 -0.387263 6 C d 1 + 121 -0.387263 7 C d 1 175 -0.387263 10 C d 1 + 195 0.350738 13 H pz 200 -0.350738 14 H pz + 205 -0.350738 15 H pz 220 0.350738 18 H pz + + Vector 178 Occ=0.000000D+00 E= 2.114460D+00 Symmetry=b2u + MO Center= 2.3D-13, 4.4D-13, -2.5D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.986925 3 C s 105 10.986925 6 C s + 123 -10.986925 7 C s 177 -10.986925 10 C s + 15 -5.678911 1 C s 33 -5.678911 2 C s + 141 5.678911 8 C s 159 5.678911 9 C s + 71 4.447550 4 C py 89 4.447550 5 C py + + Vector 179 Occ=0.000000D+00 E= 2.150898D+00 Symmetry=b1g + MO Center= 6.7D-13, 1.1D-11, 6.4D-17, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 5.970291 4 C py 80 -5.970291 5 C py + 71 4.771125 4 C py 89 -4.771125 5 C py + 44 3.475707 3 C py 51 3.472492 3 C s + 98 -3.475707 6 C py 105 -3.472492 6 C s + 116 -3.475707 7 C py 123 3.472492 7 C s + + Vector 180 Occ=0.000000D+00 E= 2.178199D+00 Symmetry=b3u + MO Center= 6.8D-13, -9.7D-12, 5.1D-18, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 16.635230 4 C px 88 16.635230 5 C px + 53 9.105736 3 C py 107 -9.105736 6 C py + 125 9.105736 7 C py 179 -9.105736 10 C py + 16 -8.675119 1 C px 34 -8.675119 2 C px + 142 -8.675119 8 C px 160 -8.675119 9 C px + + Vector 181 Occ=0.000000D+00 E= 2.187219D+00 Symmetry=b1g + MO Center= 3.6D-14, -8.8D-14, -1.9D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.059997 3 C py 107 -6.059997 6 C py + 125 -6.059997 7 C py 179 6.059997 10 C py + 16 -4.469413 1 C px 34 -4.469413 2 C px + 142 4.469413 8 C px 160 4.469413 9 C px + 71 2.428463 4 C py 89 -2.428463 5 C py + + Vector 182 Occ=0.000000D+00 E= 2.188200D+00 Symmetry=b2u + MO Center= -1.5D-13, -5.0D-13, 2.2D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.559650 3 C s 105 5.559650 6 C s + 123 -5.559650 7 C s 177 -5.559650 10 C s + 15 -3.532574 1 C s 33 -3.532574 2 C s + 141 3.532574 8 C s 159 3.532574 9 C s + 52 2.364969 3 C px 106 -2.364969 6 C px + + Vector 183 Occ=0.000000D+00 E= 2.204181D+00 Symmetry=ag + MO Center= 9.1D-15, 5.0D-15, 1.7D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.277962 4 C s 75 4.277962 5 C s + 3 -1.786852 1 C s 21 -1.786852 2 C s + 44 -1.785753 3 C py 98 -1.785753 6 C py + 116 1.785753 7 C py 129 -1.786852 8 C s + 147 -1.786852 9 C s 170 1.785753 10 C py + + Vector 184 Occ=0.000000D+00 E= 2.204458D+00 Symmetry=b1u + MO Center= 9.7D-14, 6.2D-14, 2.2D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.354477 3 C d 1 103 -0.354477 6 C d 1 + 121 -0.354477 7 C d 1 175 0.354477 10 C d 1 + 47 -0.320903 3 C d -1 101 -0.320903 6 C d -1 + 119 0.320903 7 C d -1 173 0.320903 10 C d -1 + 195 -0.251954 13 H pz 200 -0.251954 14 H pz + + Vector 185 Occ=0.000000D+00 E= 2.205179D+00 Symmetry=b3u + MO Center= -9.5D-14, -2.0D-12, -4.8D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 2.832843 4 C s 75 -2.832843 5 C s + 61 2.487812 4 C px 79 2.487812 5 C px + 3 -2.178797 1 C s 21 2.178797 2 C s + 129 -2.178797 8 C s 147 2.178797 9 C s + 69 -2.159208 4 C s 87 2.159208 5 C s + + Vector 186 Occ=0.000000D+00 E= 2.263342D+00 Symmetry=b1g + MO Center= -4.0D-13, -4.2D-13, 2.0D-18, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 12.198608 4 C py 89 -12.198608 5 C py + 53 8.286287 3 C py 107 -8.286287 6 C py + 125 -8.286287 7 C py 179 8.286287 10 C py + 16 -7.262488 1 C px 34 -7.262488 2 C px + 142 7.262488 8 C px 160 7.262488 9 C px + + Vector 187 Occ=0.000000D+00 E= 2.270420D+00 Symmetry=b2u + MO Center= -5.1D-13, -2.1D-14, 8.1D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.652740 3 C s 105 2.652740 6 C s + 123 -2.652740 7 C s 177 -2.652740 10 C s + 62 2.226765 4 C py 80 2.226765 5 C py + 3 2.160719 1 C s 21 2.160719 2 C s + 129 -2.160719 8 C s 147 -2.160719 9 C s + + Vector 188 Occ=0.000000D+00 E= 2.279354D+00 Symmetry=b2g + MO Center= -1.9D-14, 1.2D-13, -5.8D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.647389 4 C d 1 85 0.647389 5 C d 1 + 72 0.547995 4 C pz 90 -0.547995 5 C pz + 13 0.286838 1 C d 1 31 0.286838 2 C d 1 + 139 0.286838 8 C d 1 157 0.286838 9 C d 1 + 11 -0.247695 1 C d -1 29 0.247695 2 C d -1 + + Vector 189 Occ=0.000000D+00 E= 2.319939D+00 Symmetry=b3g + MO Center= -4.4D-14, 4.7D-13, -5.9D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.441262 3 C d -1 101 0.441262 6 C d -1 + 119 0.441262 7 C d -1 173 0.441262 10 C d -1 + 11 0.336038 1 C d -1 29 0.336038 2 C d -1 + 137 0.336038 8 C d -1 155 0.336038 9 C d -1 + 65 0.258568 4 C d -1 83 0.258568 5 C d -1 + + Vector 190 Occ=0.000000D+00 E= 2.323926D+00 Symmetry=au + MO Center= -1.8D-14, 6.8D-15, -4.8D-18, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.470744 1 C d 1 31 0.470744 2 C d 1 + 139 -0.470744 8 C d 1 157 -0.470744 9 C d 1 + 65 -0.395763 4 C d -1 83 0.395763 5 C d -1 + 185 0.195376 11 H pz 190 -0.195376 12 H pz + 210 -0.195376 16 H pz 215 0.195376 17 H pz + + Vector 191 Occ=0.000000D+00 E= 2.384762D+00 Symmetry=b3u + MO Center= 1.5D-12, 3.9D-12, 3.4D-18, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.703666 4 C s 87 -7.703666 5 C s + 15 7.461850 1 C s 33 -7.461850 2 C s + 141 7.461850 8 C s 159 -7.461850 9 C s + 61 6.964989 4 C px 79 6.964989 5 C px + 39 3.775400 3 C s 93 -3.775400 6 C s + + Vector 192 Occ=0.000000D+00 E= 2.393501D+00 Symmetry=b1u + MO Center= -5.3D-14, -3.6D-13, 6.7D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.380016 3 C d -1 101 0.380016 6 C d -1 + 119 -0.380016 7 C d -1 173 -0.380016 10 C d -1 + 11 0.346905 1 C d -1 29 0.346905 2 C d -1 + 137 -0.346905 8 C d -1 155 -0.346905 9 C d -1 + 49 0.294147 3 C d 1 103 -0.294147 6 C d 1 + + Vector 193 Occ=0.000000D+00 E= 2.414566D+00 Symmetry=b1g + MO Center= 1.1D-13, -4.7D-12, -2.3D-17, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.583960 3 C py 107 -2.583960 6 C py + 125 -2.583960 7 C py 179 2.583960 10 C py + 71 2.099923 4 C py 89 -2.099923 5 C py + 16 -1.434825 1 C px 34 -1.434825 2 C px + 142 1.434825 8 C px 160 1.434825 9 C px + + Vector 194 Occ=0.000000D+00 E= 2.426561D+00 Symmetry=ag + MO Center= -1.1D-12, -7.6D-14, -4.9D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -4.266270 4 C s 87 -4.266270 5 C s + 51 3.881970 3 C s 105 3.881970 6 C s + 123 3.881970 7 C s 177 3.881970 10 C s + 57 -2.575990 4 C s 75 -2.575990 5 C s + 15 -1.747086 1 C s 33 -1.747086 2 C s + + Vector 195 Occ=0.000000D+00 E= 2.429127D+00 Symmetry=b3g + MO Center= -6.8D-14, -2.0D-13, -2.3D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.460060 4 C d -1 83 -0.460060 5 C d -1 + 49 0.436036 3 C d 1 103 -0.436036 6 C d 1 + 121 0.436036 7 C d 1 175 -0.436036 10 C d 1 + 195 -0.228681 13 H pz 200 -0.228681 14 H pz + 205 0.228681 15 H pz 220 0.228681 18 H pz + + Vector 196 Occ=0.000000D+00 E= 2.480858D+00 Symmetry=b2g + MO Center= 7.2D-14, 1.7D-13, 2.4D-17, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.428108 1 C d 1 31 0.428108 2 C d 1 + 139 0.428108 8 C d 1 157 0.428108 9 C d 1 + 72 0.420232 4 C pz 90 -0.420232 5 C pz + 11 0.310439 1 C d -1 29 -0.310439 2 C d -1 + 137 -0.310439 8 C d -1 155 0.310439 9 C d -1 + + Vector 197 Occ=0.000000D+00 E= 2.532300D+00 Symmetry=au + MO Center= 1.3D-13, -6.2D-14, -2.5D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.468258 1 C d -1 29 -0.468258 2 C d -1 + 137 0.468258 8 C d -1 155 -0.468258 9 C d -1 + 49 -0.302496 3 C d 1 103 -0.302496 6 C d 1 + 121 0.302496 7 C d 1 175 0.302496 10 C d 1 + 47 -0.260268 3 C d -1 101 0.260268 6 C d -1 + + Vector 198 Occ=0.000000D+00 E= 2.575370D+00 Symmetry=b3u + MO Center= 6.3D-14, 5.1D-13, 3.6D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 7.984372 4 C s 75 -7.984372 5 C s + 15 -5.610222 1 C s 33 5.610222 2 C s + 141 -5.610222 8 C s 159 5.610222 9 C s + 69 -4.543666 4 C s 87 4.543666 5 C s + 61 3.585244 4 C px 79 3.585244 5 C px + + Vector 199 Occ=0.000000D+00 E= 2.631678D+00 Symmetry=b2u + MO Center= -5.3D-14, -1.3D-14, 1.4D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 3.475693 3 C s 93 3.475693 6 C s + 111 -3.475693 7 C s 165 -3.475693 10 C s + 51 -2.222293 3 C s 105 -2.222293 6 C s + 123 2.222293 7 C s 177 2.222293 10 C s + 62 1.968486 4 C py 80 1.968486 5 C py + + Vector 200 Occ=0.000000D+00 E= 2.644034D+00 Symmetry=b1g + MO Center= 2.9D-13, 3.9D-13, -2.7D-18, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.179611 1 C s 21 -3.179611 2 C s + 129 -3.179611 8 C s 147 3.179611 9 C s + 71 1.932711 4 C py 89 -1.932711 5 C py + 15 -1.901466 1 C s 33 1.901466 2 C s + 141 1.901466 8 C s 159 -1.901466 9 C s + + Vector 201 Occ=0.000000D+00 E= 2.659475D+00 Symmetry=au + MO Center= 5.0D-14, 4.2D-14, -5.5D-18, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.523869 4 C d -1 83 -0.523869 5 C d -1 + 13 0.347060 1 C d 1 31 0.347060 2 C d 1 + 139 -0.347060 8 C d 1 157 -0.347060 9 C d 1 + 47 0.323978 3 C d -1 101 -0.323978 6 C d -1 + 119 -0.323978 7 C d -1 173 0.323978 10 C d -1 + + Vector 202 Occ=0.000000D+00 E= 2.680108D+00 Symmetry=ag + MO Center= -4.1D-13, -2.7D-13, -8.5D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 3.912545 4 C s 75 3.912545 5 C s + 39 -3.342765 3 C s 93 -3.342765 6 C s + 111 -3.342765 7 C s 165 -3.342765 10 C s + 51 1.605329 3 C s 105 1.605329 6 C s + 123 1.605329 7 C s 177 1.605329 10 C s + + Vector 203 Occ=0.000000D+00 E= 2.695070D+00 Symmetry=b2g + MO Center= 5.8D-14, -3.3D-13, -1.4D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.518272 4 C d 1 85 0.518272 5 C d 1 + 47 -0.382769 3 C d -1 101 0.382769 6 C d -1 + 119 -0.382769 7 C d -1 173 0.382769 10 C d -1 + 11 0.289594 1 C d -1 29 -0.289594 2 C d -1 + 137 -0.289594 8 C d -1 155 0.289594 9 C d -1 + + Vector 204 Occ=0.000000D+00 E= 2.759755D+00 Symmetry=b2u + MO Center= 8.8D-13, 1.9D-13, 7.2D-18, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.376909 3 C s 105 3.376909 6 C s + 123 -3.376909 7 C s 177 -3.376909 10 C s + 71 1.358703 4 C py 89 1.358703 5 C py + 52 1.172404 3 C px 106 -1.172404 6 C px + 124 1.172404 7 C px 178 -1.172404 10 C px + + Vector 205 Occ=0.000000D+00 E= 2.784662D+00 Symmetry=ag + MO Center= 4.2D-13, -7.9D-13, -6.9D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.668317 4 C s 87 1.668317 5 C s + 51 -1.332617 3 C s 105 -1.332617 6 C s + 123 -1.332617 7 C s 177 -1.332617 10 C s + 3 -0.818475 1 C s 21 -0.818475 2 C s + 129 -0.818475 8 C s 147 -0.818475 9 C s + + Vector 206 Occ=0.000000D+00 E= 2.801673D+00 Symmetry=b2u + MO Center= -3.5D-13, 8.2D-13, -3.2D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.448374 4 C py 89 1.448374 5 C py + 15 1.181244 1 C s 33 1.181244 2 C s + 141 -1.181244 8 C s 159 -1.181244 9 C s + 182 0.824473 11 H s 187 0.824473 12 H s + 207 -0.824473 16 H s 212 -0.824473 17 H s + + Vector 207 Occ=0.000000D+00 E= 2.812440D+00 Symmetry=b3u + MO Center= -4.1D-13, -2.5D-13, -9.5D-18, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.887233 4 C px 79 2.887233 5 C px + 15 -1.600481 1 C s 33 1.600481 2 C s + 141 -1.600481 8 C s 159 1.600481 9 C s + 3 1.307745 1 C s 21 -1.307745 2 C s + 129 1.307745 8 C s 147 -1.307745 9 C s + + Vector 208 Occ=0.000000D+00 E= 2.828753D+00 Symmetry=b1g + MO Center= -9.4D-13, 2.1D-13, -8.0D-18, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.416277 3 C py 107 -4.416277 6 C py + 125 -4.416277 7 C py 179 4.416277 10 C py + 16 -3.542715 1 C px 34 -3.542715 2 C px + 142 3.542715 8 C px 160 3.542715 9 C px + 71 3.467740 4 C py 89 -3.467740 5 C py + + Vector 209 Occ=0.000000D+00 E= 2.914997D+00 Symmetry=b3u + MO Center= -1.7D-14, -8.9D-13, 1.7D-17, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.046093 4 C s 75 -6.046093 5 C s + 39 -4.627799 3 C s 93 4.627799 6 C s + 111 4.627799 7 C s 165 -4.627799 10 C s + 3 -4.060725 1 C s 21 4.060725 2 C s + 129 -4.060725 8 C s 147 4.060725 9 C s + + Vector 210 Occ=0.000000D+00 E= 2.923254D+00 Symmetry=ag + MO Center= 3.9D-13, -2.9D-14, -2.0D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.784979 1 C s 33 1.784979 2 C s + 141 1.784979 8 C s 159 1.784979 9 C s + 51 -1.391474 3 C s 105 -1.391474 6 C s + 123 -1.391474 7 C s 177 -1.391474 10 C s + 70 0.788263 4 C px 88 -0.788263 5 C px + + Vector 211 Occ=0.000000D+00 E= 2.951729D+00 Symmetry=b3u + MO Center= -2.1D-13, 4.6D-14, -3.0D-18, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.648425 1 C s 33 -4.648425 2 C s + 141 4.648425 8 C s 159 -4.648425 9 C s + 61 4.468175 4 C px 79 4.468175 5 C px + 69 3.578625 4 C s 87 -3.578625 5 C s + 57 3.422909 4 C s 75 -3.422909 5 C s + + Vector 212 Occ=0.000000D+00 E= 3.015309D+00 Symmetry=b1g + MO Center= 3.3D-14, 1.7D-12, -1.9D-18, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 2.318868 4 C py 80 -2.318868 5 C py + 53 -2.039276 3 C py 107 2.039276 6 C py + 125 2.039276 7 C py 179 -2.039276 10 C py + 39 1.723884 3 C s 93 -1.723884 6 C s + 111 1.723884 7 C s 165 -1.723884 10 C s + + Vector 213 Occ=0.000000D+00 E= 3.107792D+00 Symmetry=b1g + MO Center= -7.0D-14, -5.5D-13, 4.7D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.272963 1 C px 34 1.272963 2 C px + 142 -1.272963 8 C px 160 -1.272963 9 C px + 53 -1.262401 3 C py 107 1.262401 6 C py + 125 1.262401 7 C py 179 -1.262401 10 C py + 51 0.937444 3 C s 105 -0.937444 6 C s + + Vector 214 Occ=0.000000D+00 E= 3.145971D+00 Symmetry=b2u + MO Center= 2.7D-14, 1.0D-12, -1.3D-18, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.980692 3 C s 105 3.980692 6 C s + 123 -3.980692 7 C s 177 -3.980692 10 C s + 15 -2.377119 1 C s 33 -2.377119 2 C s + 141 2.377119 8 C s 159 2.377119 9 C s + 52 1.527759 3 C px 106 -1.527759 6 C px + + Vector 215 Occ=0.000000D+00 E= 3.171906D+00 Symmetry=ag + MO Center= 1.8D-14, -1.0D-12, -8.0D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.554612 4 C s 87 -2.554612 5 C s + 51 2.445035 3 C s 105 2.445035 6 C s + 123 2.445035 7 C s 177 2.445035 10 C s + 15 -1.170386 1 C s 33 -1.170386 2 C s + 141 -1.170386 8 C s 159 -1.170386 9 C s + + Vector 216 Occ=0.000000D+00 E= 3.265746D+00 Symmetry=b3u + MO Center= 4.0D-14, -1.4D-13, 8.2D-19, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.613985 1 C s 33 -2.613985 2 C s + 141 2.613985 8 C s 159 -2.613985 9 C s + 69 2.364468 4 C s 87 -2.364468 5 C s + 61 -1.582716 4 C px 79 -1.582716 5 C px + 57 -1.205491 4 C s 75 1.205491 5 C s + + Vector 217 Occ=0.000000D+00 E= 3.557403D+00 Symmetry=b3u + MO Center= -1.7D-14, 9.5D-14, 1.7D-18, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -2.442054 4 C s 75 2.442054 5 C s + 15 2.400342 1 C s 33 -2.400342 2 C s + 141 2.400342 8 C s 159 -2.400342 9 C s + 69 2.349275 4 C s 87 -2.349275 5 C s + 3 1.382879 1 C s 21 -1.382879 2 C s + + Vector 218 Occ=0.000000D+00 E= 3.674693D+00 Symmetry=b1g + MO Center= -1.2D-14, -2.3D-13, 6.5D-19, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.178404 3 C s 93 -2.178404 6 C s + 111 2.178404 7 C s 165 -2.178404 10 C s + 3 1.983016 1 C s 21 -1.983016 2 C s + 129 -1.983016 8 C s 147 1.983016 9 C s + 62 1.878263 4 C py 80 -1.878263 5 C py + + + center of mass + -------------- + x = -0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 1465.252583850780 0.000000000000 0.000000000000 + 0.000000000000 578.544693218966 0.000000000000 + 0.000000000000 0.000000000000 2043.797277069747 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -38.484284 -191.430434 -191.430434 344.376583 + 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -38.315495 -431.382277 -431.382277 824.449059 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -48.300831 -24.150415 -24.150415 0.000000 + + Line search: + step= 1.00 grad=-1.2D-06 hess= 5.2D-07 energy= -385.445329 mode=accept + new step= 1.00 predicted energy= -385.445329 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.70924802 -2.43120957 0.00000000 + 2 C 6.0000 -0.70924802 -2.43120957 0.00000000 + 3 C 6.0000 -1.40180472 -1.24463830 0.00000000 + 4 C 6.0000 -0.71275413 0.00000000 0.00000000 + 5 C 6.0000 0.71275413 0.00000000 0.00000000 + 6 C 6.0000 1.40180472 -1.24463830 0.00000000 + 7 C 6.0000 1.40180472 1.24463830 0.00000000 + 8 C 6.0000 0.70924802 2.43120957 0.00000000 + 9 C 6.0000 -0.70924802 2.43120957 0.00000000 + 10 C 6.0000 -1.40180472 1.24463830 0.00000000 + 11 H 1.0000 1.24838773 -3.37933171 0.00000000 + 12 H 1.0000 -1.24838773 -3.37933171 0.00000000 + 13 H 1.0000 -2.49354308 -1.24016585 0.00000000 + 14 H 1.0000 2.49354308 -1.24016585 0.00000000 + 15 H 1.0000 2.49354308 1.24016585 0.00000000 + 16 H 1.0000 1.24838773 3.37933171 0.00000000 + 17 H 1.0000 -1.24838773 3.37933171 0.00000000 + 18 H 1.0000 -2.49354308 1.24016585 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 457.3480006980 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 5 + + Symmetry unique atoms + + 1 3 4 11 13 + + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + + The DFT is already converged + + Total DFT energy = -385.445328846270 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + naphthalene in ma-SVP basis set + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.340284 -4.594320 0.000000 0.000024 0.000033 0.000000 + 2 C -1.340284 -4.594320 0.000000 -0.000024 0.000033 0.000000 + 3 C -2.649027 -2.352025 0.000000 0.000043 -0.000002 0.000000 + 4 C -1.346910 0.000000 0.000000 -0.000047 0.000000 0.000000 + 5 C 1.346910 0.000000 0.000000 0.000047 0.000000 -0.000000 + 6 C 2.649027 -2.352025 0.000000 -0.000043 -0.000002 0.000000 + 7 C 2.649027 2.352025 0.000000 -0.000043 0.000002 0.000000 + 8 C 1.340284 4.594320 0.000000 0.000024 -0.000033 0.000000 + 9 C -1.340284 4.594320 0.000000 -0.000024 -0.000033 0.000000 + 10 C -2.649027 2.352025 0.000000 0.000043 0.000002 0.000000 + 11 H 2.359111 -6.386011 0.000000 -0.000004 -0.000013 0.000000 + 12 H -2.359111 -6.386011 0.000000 0.000004 -0.000013 0.000000 + 13 H -4.712113 -2.343574 0.000000 -0.000008 0.000009 0.000000 + 14 H 4.712113 -2.343574 0.000000 0.000008 0.000009 0.000000 + 15 H 4.712113 2.343574 0.000000 0.000008 -0.000009 0.000000 + 16 H 2.359111 6.386011 0.000000 -0.000004 0.000013 0.000000 + 17 H -2.359111 6.386011 0.000000 0.000004 0.000013 0.000000 + 18 H -4.712113 2.343574 0.000000 -0.000008 -0.000009 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 1.56 | + ---------------------------------------- + | WALL | 0.00 | 1.56 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -385.44532885 -6.7D-07 0.00003 0.00001 0.00051 0.00144 37.4 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.41850 0.00000 + 2 Stretch 1 6 1.37389 -0.00002 + 3 Stretch 1 11 1.09069 0.00001 + 4 Stretch 2 3 1.37389 -0.00002 + 5 Stretch 2 12 1.09069 0.00001 + 6 Stretch 3 4 1.42264 -0.00003 + 7 Stretch 3 13 1.09175 0.00001 + 8 Stretch 4 5 1.42551 0.00001 + 9 Stretch 4 10 1.42264 -0.00003 + 10 Stretch 5 6 1.42264 -0.00003 + 11 Stretch 5 7 1.42264 -0.00003 + 12 Stretch 6 14 1.09175 0.00001 + 13 Stretch 7 8 1.37389 -0.00002 + 14 Stretch 7 15 1.09175 0.00001 + 15 Stretch 8 9 1.41850 0.00000 + 16 Stretch 8 16 1.09069 0.00001 + 17 Stretch 9 10 1.37389 -0.00002 + 18 Stretch 9 17 1.09069 0.00001 + 19 Stretch 10 18 1.09175 0.00001 + 20 Bend 1 2 3 120.27049 -0.00000 + 21 Bend 1 2 12 119.62427 -0.00001 + 22 Bend 1 6 5 120.75993 0.00000 + 23 Bend 1 6 14 120.50521 0.00000 + 24 Bend 2 1 6 120.27049 -0.00000 + 25 Bend 2 1 11 119.62427 -0.00001 + 26 Bend 2 3 4 120.75993 0.00000 + 27 Bend 2 3 13 120.50521 0.00000 + 28 Bend 3 2 12 120.10524 0.00001 + 29 Bend 3 4 5 118.96958 0.00000 + 30 Bend 3 4 10 122.06085 -0.00000 + 31 Bend 4 3 13 118.73486 -0.00001 + 32 Bend 4 5 6 118.96958 0.00000 + 33 Bend 4 5 7 118.96958 0.00000 + 34 Bend 4 10 9 120.75993 0.00000 + 35 Bend 4 10 18 118.73486 -0.00001 + 36 Bend 5 4 10 118.96958 0.00000 + 37 Bend 5 6 14 118.73486 -0.00001 + 38 Bend 5 7 8 120.75993 0.00000 + 39 Bend 5 7 15 118.73486 -0.00001 + 40 Bend 6 1 11 120.10524 0.00001 + 41 Bend 6 5 7 122.06085 -0.00000 + 42 Bend 7 8 9 120.27049 -0.00000 + 43 Bend 7 8 16 120.10524 0.00001 + 44 Bend 8 7 15 120.50521 0.00000 + 45 Bend 8 9 10 120.27049 -0.00000 + 46 Bend 8 9 17 119.62427 -0.00001 + 47 Bend 9 8 16 119.62427 -0.00001 + 48 Bend 9 10 18 120.50521 0.00000 + 49 Bend 10 9 17 120.10524 0.00001 + 50 Torsion 1 2 3 4 0.00000 -0.00000 + 51 Torsion 1 2 3 13 180.00000 0.00000 + 52 Torsion 1 6 5 4 0.00000 0.00000 + 53 Torsion 1 6 5 7 180.00000 -0.00000 + 54 Torsion 2 1 6 5 0.00000 0.00000 + 55 Torsion 2 1 6 14 180.00000 -0.00000 + 56 Torsion 2 3 4 5 0.00000 0.00000 + 57 Torsion 2 3 4 10 180.00000 0.00000 + 58 Torsion 3 2 1 6 0.00000 -0.00000 + 59 Torsion 3 2 1 11 180.00000 -0.00000 + 60 Torsion 3 4 5 6 0.00000 -0.00000 + 61 Torsion 3 4 5 7 180.00000 0.00000 + 62 Torsion 3 4 10 9 180.00000 -0.00000 + 63 Torsion 3 4 10 18 0.00000 -0.00000 + 64 Torsion 4 3 2 12 180.00000 -0.00000 + 65 Torsion 4 5 6 14 180.00000 0.00000 + 66 Torsion 4 5 7 8 0.00000 -0.00000 + 67 Torsion 4 5 7 15 180.00000 -0.00000 + 68 Torsion 4 10 9 8 0.00000 0.00000 + 69 Torsion 4 10 9 17 180.00000 0.00000 + 70 Torsion 5 4 3 13 180.00000 -0.00000 + 71 Torsion 5 4 10 9 0.00000 -0.00000 + 72 Torsion 5 4 10 18 180.00000 0.00000 + 73 Torsion 5 6 1 11 180.00000 0.00000 + 74 Torsion 5 7 8 9 0.00000 -0.00000 + 75 Torsion 5 7 8 16 180.00000 -0.00000 + 76 Torsion 6 1 2 12 180.00000 0.00000 + 77 Torsion 6 5 4 10 180.00000 -0.00000 + 78 Torsion 6 5 7 8 180.00000 0.00000 + 79 Torsion 6 5 7 15 0.00000 0.00000 + 80 Torsion 7 5 4 10 -0.00000 0.00000 + 81 Torsion 7 5 6 14 0.00000 -0.00000 + 82 Torsion 7 8 9 10 0.00000 0.00000 + 83 Torsion 7 8 9 17 180.00000 -0.00000 + 84 Torsion 8 9 10 18 180.00000 -0.00000 + 85 Torsion 9 8 7 15 180.00000 0.00000 + 86 Torsion 10 4 3 13 0.00000 0.00000 + 87 Torsion 10 9 8 16 180.00000 0.00000 + 88 Torsion 11 1 2 12 0.00000 -0.00000 + 89 Torsion 11 1 6 14 0.00000 -0.00000 + 90 Torsion 12 2 3 13 0.00000 0.00000 + 91 Torsion 15 7 8 16 0.00000 0.00000 + 92 Torsion 16 8 9 17 -0.00000 0.00000 + 93 Torsion 17 9 10 18 0.00000 -0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -385.44532885 -6.7D-07 0.00003 0.00001 0.00051 0.00144 37.4 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.41850 0.00000 + 2 Stretch 1 6 1.37389 -0.00002 + 3 Stretch 1 11 1.09069 0.00001 + 4 Stretch 2 3 1.37389 -0.00002 + 5 Stretch 2 12 1.09069 0.00001 + 6 Stretch 3 4 1.42264 -0.00003 + 7 Stretch 3 13 1.09175 0.00001 + 8 Stretch 4 5 1.42551 0.00001 + 9 Stretch 4 10 1.42264 -0.00003 + 10 Stretch 5 6 1.42264 -0.00003 + 11 Stretch 5 7 1.42264 -0.00003 + 12 Stretch 6 14 1.09175 0.00001 + 13 Stretch 7 8 1.37389 -0.00002 + 14 Stretch 7 15 1.09175 0.00001 + 15 Stretch 8 9 1.41850 0.00000 + 16 Stretch 8 16 1.09069 0.00001 + 17 Stretch 9 10 1.37389 -0.00002 + 18 Stretch 9 17 1.09069 0.00001 + 19 Stretch 10 18 1.09175 0.00001 + 20 Bend 1 2 3 120.27049 -0.00000 + 21 Bend 1 2 12 119.62427 -0.00001 + 22 Bend 1 6 5 120.75993 0.00000 + 23 Bend 1 6 14 120.50521 0.00000 + 24 Bend 2 1 6 120.27049 -0.00000 + 25 Bend 2 1 11 119.62427 -0.00001 + 26 Bend 2 3 4 120.75993 0.00000 + 27 Bend 2 3 13 120.50521 0.00000 + 28 Bend 3 2 12 120.10524 0.00001 + 29 Bend 3 4 5 118.96958 0.00000 + 30 Bend 3 4 10 122.06085 -0.00000 + 31 Bend 4 3 13 118.73486 -0.00001 + 32 Bend 4 5 6 118.96958 0.00000 + 33 Bend 4 5 7 118.96958 0.00000 + 34 Bend 4 10 9 120.75993 0.00000 + 35 Bend 4 10 18 118.73486 -0.00001 + 36 Bend 5 4 10 118.96958 0.00000 + 37 Bend 5 6 14 118.73486 -0.00001 + 38 Bend 5 7 8 120.75993 0.00000 + 39 Bend 5 7 15 118.73486 -0.00001 + 40 Bend 6 1 11 120.10524 0.00001 + 41 Bend 6 5 7 122.06085 -0.00000 + 42 Bend 7 8 9 120.27049 -0.00000 + 43 Bend 7 8 16 120.10524 0.00001 + 44 Bend 8 7 15 120.50521 0.00000 + 45 Bend 8 9 10 120.27049 -0.00000 + 46 Bend 8 9 17 119.62427 -0.00001 + 47 Bend 9 8 16 119.62427 -0.00001 + 48 Bend 9 10 18 120.50521 0.00000 + 49 Bend 10 9 17 120.10524 0.00001 + 50 Torsion 1 2 3 4 0.00000 -0.00000 + 51 Torsion 1 2 3 13 180.00000 0.00000 + 52 Torsion 1 6 5 4 0.00000 0.00000 + 53 Torsion 1 6 5 7 180.00000 -0.00000 + 54 Torsion 2 1 6 5 0.00000 0.00000 + 55 Torsion 2 1 6 14 180.00000 -0.00000 + 56 Torsion 2 3 4 5 0.00000 0.00000 + 57 Torsion 2 3 4 10 180.00000 0.00000 + 58 Torsion 3 2 1 6 0.00000 -0.00000 + 59 Torsion 3 2 1 11 180.00000 -0.00000 + 60 Torsion 3 4 5 6 0.00000 -0.00000 + 61 Torsion 3 4 5 7 180.00000 0.00000 + 62 Torsion 3 4 10 9 180.00000 -0.00000 + 63 Torsion 3 4 10 18 0.00000 -0.00000 + 64 Torsion 4 3 2 12 180.00000 -0.00000 + 65 Torsion 4 5 6 14 180.00000 0.00000 + 66 Torsion 4 5 7 8 0.00000 -0.00000 + 67 Torsion 4 5 7 15 180.00000 -0.00000 + 68 Torsion 4 10 9 8 0.00000 0.00000 + 69 Torsion 4 10 9 17 180.00000 0.00000 + 70 Torsion 5 4 3 13 180.00000 -0.00000 + 71 Torsion 5 4 10 9 0.00000 -0.00000 + 72 Torsion 5 4 10 18 180.00000 0.00000 + 73 Torsion 5 6 1 11 180.00000 0.00000 + 74 Torsion 5 7 8 9 0.00000 -0.00000 + 75 Torsion 5 7 8 16 180.00000 -0.00000 + 76 Torsion 6 1 2 12 180.00000 0.00000 + 77 Torsion 6 5 4 10 180.00000 -0.00000 + 78 Torsion 6 5 7 8 180.00000 0.00000 + 79 Torsion 6 5 7 15 0.00000 0.00000 + 80 Torsion 7 5 4 10 -0.00000 0.00000 + 81 Torsion 7 5 6 14 0.00000 -0.00000 + 82 Torsion 7 8 9 10 0.00000 0.00000 + 83 Torsion 7 8 9 17 180.00000 -0.00000 + 84 Torsion 8 9 10 18 180.00000 -0.00000 + 85 Torsion 9 8 7 15 180.00000 0.00000 + 86 Torsion 10 4 3 13 0.00000 0.00000 + 87 Torsion 10 9 8 16 180.00000 0.00000 + 88 Torsion 11 1 2 12 0.00000 -0.00000 + 89 Torsion 11 1 6 14 0.00000 -0.00000 + 90 Torsion 12 2 3 13 0.00000 0.00000 + 91 Torsion 15 7 8 16 0.00000 0.00000 + 92 Torsion 16 8 9 17 -0.00000 0.00000 + 93 Torsion 17 9 10 18 0.00000 -0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.70924802 -2.43120957 0.00000000 + 2 C 6.0000 -0.70924802 -2.43120957 0.00000000 + 3 C 6.0000 -1.40180472 -1.24463830 0.00000000 + 4 C 6.0000 -0.71275413 0.00000000 0.00000000 + 5 C 6.0000 0.71275413 0.00000000 0.00000000 + 6 C 6.0000 1.40180472 -1.24463830 0.00000000 + 7 C 6.0000 1.40180472 1.24463830 0.00000000 + 8 C 6.0000 0.70924802 2.43120957 0.00000000 + 9 C 6.0000 -0.70924802 2.43120957 0.00000000 + 10 C 6.0000 -1.40180472 1.24463830 0.00000000 + 11 H 1.0000 1.24838773 -3.37933171 0.00000000 + 12 H 1.0000 -1.24838773 -3.37933171 0.00000000 + 13 H 1.0000 -2.49354308 -1.24016585 0.00000000 + 14 H 1.0000 2.49354308 -1.24016585 0.00000000 + 15 H 1.0000 2.49354308 1.24016585 0.00000000 + 16 H 1.0000 1.24838773 3.37933171 0.00000000 + 17 H 1.0000 -1.24838773 3.37933171 0.00000000 + 18 H 1.0000 -2.49354308 1.24016585 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 457.3480006980 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 5 + + Symmetry unique atoms + + 1 3 4 11 13 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.41850 0.00391 + 2 Stretch 1 6 1.37389 0.00545 + 3 Stretch 1 11 1.09069 -0.00415 + 4 Stretch 2 3 1.37389 0.00545 + 5 Stretch 2 12 1.09069 -0.00415 + 6 Stretch 3 4 1.42264 0.00153 + 7 Stretch 3 13 1.09175 -0.00401 + 8 Stretch 4 5 1.42551 0.01542 + 9 Stretch 4 10 1.42264 0.00153 + 10 Stretch 5 6 1.42264 0.00153 + 11 Stretch 5 7 1.42264 0.00153 + 12 Stretch 6 14 1.09175 -0.00401 + 13 Stretch 7 8 1.37389 0.00545 + 14 Stretch 7 15 1.09175 -0.00401 + 15 Stretch 8 9 1.41850 0.00391 + 16 Stretch 8 16 1.09069 -0.00415 + 17 Stretch 9 10 1.37389 0.00545 + 18 Stretch 9 17 1.09069 -0.00415 + 19 Stretch 10 18 1.09175 -0.00401 + 20 Bend 1 2 3 120.27049 -0.17008 + 21 Bend 1 2 12 119.62427 0.60524 + 22 Bend 1 6 5 120.75993 0.50508 + 23 Bend 1 6 14 120.50521 -0.37204 + 24 Bend 2 1 6 120.27049 -0.17008 + 25 Bend 2 1 11 119.62427 0.60524 + 26 Bend 2 3 4 120.75993 0.50508 + 27 Bend 2 3 13 120.50521 -0.37204 + 28 Bend 3 2 12 120.10524 -0.43516 + 29 Bend 3 4 5 118.96958 -0.33500 + 30 Bend 3 4 10 122.06085 0.67001 + 31 Bend 4 3 13 118.73486 -0.13304 + 32 Bend 4 5 6 118.96958 -0.33500 + 33 Bend 4 5 7 118.96958 -0.33500 + 34 Bend 4 10 9 120.75993 0.50508 + 35 Bend 4 10 18 118.73486 -0.13304 + 36 Bend 5 4 10 118.96958 -0.33500 + 37 Bend 5 6 14 118.73486 -0.13304 + 38 Bend 5 7 8 120.75993 0.50508 + 39 Bend 5 7 15 118.73486 -0.13304 + 40 Bend 6 1 11 120.10524 -0.43516 + 41 Bend 6 5 7 122.06085 0.67001 + 42 Bend 7 8 9 120.27049 -0.17008 + 43 Bend 7 8 16 120.10524 -0.43516 + 44 Bend 8 7 15 120.50521 -0.37204 + 45 Bend 8 9 10 120.27049 -0.17008 + 46 Bend 8 9 17 119.62427 0.60524 + 47 Bend 9 8 16 119.62427 0.60524 + 48 Bend 9 10 18 120.50521 -0.37204 + 49 Bend 10 9 17 120.10524 -0.43516 + 50 Torsion 1 2 3 4 0.00000 0.00000 + 51 Torsion 1 2 3 13 180.00000 0.00000 + 52 Torsion 1 6 5 4 0.00000 0.00000 + 53 Torsion 1 6 5 7 180.00000 0.00000 + 54 Torsion 2 1 6 5 0.00000 0.00000 + 55 Torsion 2 1 6 14 180.00000 0.00000 + 56 Torsion 2 3 4 5 0.00000 0.00000 + 57 Torsion 2 3 4 10 180.00000 0.00000 + 58 Torsion 3 2 1 6 0.00000 0.00000 + 59 Torsion 3 2 1 11 180.00000 0.00000 + 60 Torsion 3 4 5 6 0.00000 0.00000 + 61 Torsion 3 4 5 7 180.00000 0.00000 + 62 Torsion 3 4 10 9 180.00000 0.00000 + 63 Torsion 3 4 10 18 0.00000 0.00000 + 64 Torsion 4 3 2 12 180.00000 0.00000 + 65 Torsion 4 5 6 14 180.00000 0.00000 + 66 Torsion 4 5 7 8 0.00000 0.00000 + 67 Torsion 4 5 7 15 180.00000 0.00000 + 68 Torsion 4 10 9 8 0.00000 0.00000 + 69 Torsion 4 10 9 17 180.00000 0.00000 + 70 Torsion 5 4 3 13 180.00000 0.00000 + 71 Torsion 5 4 10 9 0.00000 0.00000 + 72 Torsion 5 4 10 18 180.00000 0.00000 + 73 Torsion 5 6 1 11 180.00000 0.00000 + 74 Torsion 5 7 8 9 0.00000 0.00000 + 75 Torsion 5 7 8 16 180.00000 0.00000 + 76 Torsion 6 1 2 12 180.00000 0.00000 + 77 Torsion 6 5 4 10 180.00000 0.00000 + 78 Torsion 6 5 7 8 180.00000 0.00000 + 79 Torsion 6 5 7 15 0.00000 0.00000 + 80 Torsion 7 5 4 10 -0.00000 0.00000 + 81 Torsion 7 5 6 14 0.00000 0.00000 + 82 Torsion 7 8 9 10 0.00000 0.00000 + 83 Torsion 7 8 9 17 180.00000 0.00000 + 84 Torsion 8 9 10 18 180.00000 0.00000 + 85 Torsion 9 8 7 15 180.00000 0.00000 + 86 Torsion 10 4 3 13 0.00000 0.00000 + 87 Torsion 10 9 8 16 180.00000 0.00000 + 88 Torsion 11 1 2 12 0.00000 0.00000 + 89 Torsion 11 1 6 14 0.00000 0.00000 + 90 Torsion 12 2 3 13 0.00000 0.00000 + 91 Torsion 15 7 8 16 0.00000 0.00000 + 92 Torsion 16 8 9 17 -0.00000 0.00000 + 93 Torsion 17 9 10 18 0.00000 0.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 C | 1 C | 2.68057 | 1.41850 + 3 C | 2 C | 2.59628 | 1.37389 + 4 C | 3 C | 2.68841 | 1.42264 + 5 C | 4 C | 2.69382 | 1.42551 + 6 C | 1 C | 2.59628 | 1.37389 + 6 C | 5 C | 2.68841 | 1.42264 + 7 C | 5 C | 2.68841 | 1.42264 + 8 C | 7 C | 2.59628 | 1.37389 + 9 C | 8 C | 2.68057 | 1.41850 + 10 C | 4 C | 2.68841 | 1.42264 + 10 C | 9 C | 2.59628 | 1.37389 + 11 H | 1 C | 2.06111 | 1.09069 + 12 H | 2 C | 2.06111 | 1.09069 + 13 H | 3 C | 2.06310 | 1.09175 + 14 H | 6 C | 2.06310 | 1.09175 + 15 H | 7 C | 2.06310 | 1.09175 + 16 H | 8 C | 2.06111 | 1.09069 + 17 H | 9 C | 2.06111 | 1.09069 + 18 H | 10 C | 2.06310 | 1.09175 + ------------------------------------------------------------------------------ + number of included internuclear distances: 19 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 C | 1 C | 6 C | 120.27 + 2 C | 1 C | 11 H | 119.62 + 6 C | 1 C | 11 H | 120.11 + 1 C | 2 C | 3 C | 120.27 + 1 C | 2 C | 12 H | 119.62 + 3 C | 2 C | 12 H | 120.11 + 2 C | 3 C | 4 C | 120.76 + 2 C | 3 C | 13 H | 120.51 + 4 C | 3 C | 13 H | 118.73 + 3 C | 4 C | 5 C | 118.97 + 3 C | 4 C | 10 C | 122.06 + 5 C | 4 C | 10 C | 118.97 + 4 C | 5 C | 6 C | 118.97 + 4 C | 5 C | 7 C | 118.97 + 6 C | 5 C | 7 C | 122.06 + 1 C | 6 C | 5 C | 120.76 + 1 C | 6 C | 14 H | 120.51 + 5 C | 6 C | 14 H | 118.73 + 5 C | 7 C | 8 C | 120.76 + 5 C | 7 C | 15 H | 118.73 + 8 C | 7 C | 15 H | 120.51 + 7 C | 8 C | 9 C | 120.27 + 7 C | 8 C | 16 H | 120.11 + 9 C | 8 C | 16 H | 119.62 + 8 C | 9 C | 10 C | 120.27 + 8 C | 9 C | 17 H | 119.62 + 10 C | 9 C | 17 H | 120.11 + 4 C | 10 C | 9 C | 120.76 + 4 C | 10 C | 18 H | 118.73 + 9 C | 10 C | 18 H | 120.51 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + + Task times cpu: 37.4s wall: 37.4s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 26 66 + current total bytes 0 0 + maximum total bytes 269605720 26241512 + maximum total K-bytes 269606 26242 + maximum total M-bytes 270 27 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 37.5s wall: 37.5s diff --git a/QA/tests/dft_ncap/dft_ncap.out b/QA/tests/dft_ncap/dft_ncap.out index 1862124d6e..d6044597b1 100644 --- a/QA/tests/dft_ncap/dft_ncap.out +++ b/QA/tests/dft_ncap/dft_ncap.out @@ -1,26 +1,27 @@ - argument 1 = /data/edo/nwchem/nwchem-pol-tddft//QA/tests/dft_ncap/dft_ncap.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_ncap/dft_ncap.nw + NWChem w/ OpenMP: maximum threads = 16 - - - Northwest Computational Chemistry Package (NWChem) 7.2.0 + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2022 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -36,21 +37,21 @@ Job information --------------- - hostname = durian - program = /data/edo/nwchem/nwchem-pol-tddft//bin/LINUX64/nwchem - date = Wed Jul 12 20:41:09 2023 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 16:09:16 2026 - compiled = Wed_Jul_12_20:34:08_2023 - source = /data/edo/nwchem/nwchem-pol-tddft/ - nwchem branch = 7.2.0 - nwchem revision = a5a7cd1941 - ga revision = 5.8.0 + compiled = Mon_Jan_26_16:08:21_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 use scalapack = T - input = /data/edo/nwchem/nwchem-pol-tddft//QA/tests/dft_ncap/dft_ncap.nw + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_ncap/dft_ncap.nw prefix = n2_ncap. data base = ./n2_ncap.db status = startup - nproc = 3 + nproc = 4 time left = -1s @@ -58,51 +59,51 @@ Memory information ------------------ - heap = 26214400 doubles = 200.0 Mbytes - stack = 26214397 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! - - - + + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 0.00000000 0.00000000 0.54875700 2 N 7.0000 0.00000000 0.00000000 -0.54875700 - + Atomic Mass ----------- - + N 14.003070 - + Effective nuclear repulsion energy (a.u.) 23.6258354800 @@ -111,27 +112,27 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + XYZ format geometry ------------------- 2 geometry N 0.00000000 0.00000000 0.54875700 N 0.00000000 0.00000000 -0.54875700 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -157,11 +158,11 @@ * aug-cc-pvdz on all atoms - + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- H (Hydrogen) @@ -169,39 +170,39 @@ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 9.91330000E-03 1.000000 - + 2 P 4.70000000E-02 1.000000 - + C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.56333000E-02 1.000000 - + 2 P 1.34700000E-02 1.000000 - + 3 D 5.03333000E-02 1.000000 - + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.63200000E-02 1.000000 - + 2 P 2.28533000E-02 1.000000 - + 3 D 1.10666700E-01 1.000000 - + N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.04133000E-02 1.000000 - + 2 P 1.87033000E-02 1.000000 - + 3 D 7.66667000E-02 1.000000 - + 4 S 9.04600000E+03 0.000700 4 S 1.35700000E+03 0.005389 4 S 3.09300000E+02 0.027406 @@ -210,7 +211,7 @@ 4 S 1.02100000E+01 0.448540 4 S 3.83800000E+00 0.278238 4 S 7.46600000E-01 0.015440 - + 5 S 9.04600000E+03 -0.000153 5 S 1.35700000E+03 -0.001208 5 S 3.09300000E+02 -0.005992 @@ -219,23 +220,23 @@ 5 S 1.02100000E+01 -0.158078 5 S 3.83800000E+00 -0.121831 5 S 7.46600000E-01 0.549003 - + 6 S 2.24800000E-01 1.000000 - + 7 S 6.12400000E-02 1.000000 - + 8 P 1.35500000E+01 0.039919 8 P 2.91700000E+00 0.217169 8 P 7.97300000E-01 0.510319 - + 9 P 2.18500000E-01 1.000000 - + 10 P 5.61100000E-02 1.000000 - + 11 D 8.17000000E-01 1.000000 - + 12 D 2.30000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -262,7 +263,7 @@ Symmetry analysis of basis -------------------------- - + ag 15 au 3 b1g 3 @@ -271,13 +272,13 @@ b2u 7 b3g 7 b3u 7 - + Caching 1-el integrals itol2e modified to match energy convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -295,14 +296,14 @@ Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- NCAP Method XC Functional NCAP GGA Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -310,11 +311,11 @@ Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - N 0.65 70 14.0 590 + N 0.65 70 15.0 590 Grid pruning is: on Number of quadrature shells: 140 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -329,7 +330,7 @@ dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -338,12 +339,12 @@ XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-09 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -108.60548222 - + Non-variational initial energy ------------------------------ @@ -352,73 +353,66 @@ 2-e energy = 61.041606 HOMO = -0.431574 LUMO = 0.011847 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b3g 9 b2g 10 b1u 11 ag 12 b2u 13 b3u 14 b2g 15 b3g 16 ag 17 b1u - - WARNING: movecs_in_org=atomic not equal to movecs_in=./n2_ncap.movecs - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 + + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 + Local filesystem for scratch_dir Integral file = ./n2_ncap.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 6 Max. records in file = 111274 + Max. records in memory = 5 Max. records in file = 591315 No. of bits per label = 8 No. of bits per value = 64 #quartets = 4.515D+04 #integrals = 5.082D+05 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 4 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./n2_ncap.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 593420 + Max. records in memory = 9 Max. recs in file = 3153429 - !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.68 25683776 + Heap Space remaining (MW): 25.77 25773888 Stack Space remaining (MW): 26.21 26213940 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -109.5528304429 -1.33D+02 1.28D-02 2.04D-01 1.0 - - !! scf_movecs_sym_adapt: 29 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.5642812242 -1.15D-02 3.99D-03 5.40D-02 1.2 + d= 0,ls=0.0,diis 1 -109.5528211350 -1.33D+02 1.28D-02 2.04D-01 9.9 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated @@ -426,15 +420,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - d= 0,ls=0.0,diis 3 -109.5704426079 -6.16D-03 1.45D-03 3.92D-03 1.3 + d= 0,ls=0.0,diis 2 -109.5642747186 -1.15D-02 3.99D-03 5.40D-02 10.2 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated Symmetry fudging + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -109.5704399751 -6.17D-03 1.36D-03 3.92D-03 10.5 + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - d= 0,ls=0.0,diis 4 -109.5709237178 -4.81D-04 1.52D-04 2.40D-06 1.5 + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -109.5709210704 -4.81D-04 1.43D-04 2.44D-06 10.9 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated @@ -442,32 +444,40 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated - d= 0,ls=0.0,diis 5 -109.5709240542 -3.36D-07 4.53D-05 3.79D-08 1.6 + d= 0,ls=0.0,diis 5 -109.5709214272 -3.57D-07 5.37D-05 4.42D-08 11.2 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated Symmetry fudging + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -109.5709214376 -1.04D-08 2.50D-06 1.33D-09 11.5 + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - d= 0,ls=0.0,diis 6 -109.5709240622 -8.05D-09 1.75D-06 1.08D-09 1.8 + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -109.5709214378 -1.97D-10 3.64D-07 2.36D-12 11.8 - Total DFT energy = -109.570924062248 - One electron energy = -194.430541405634 - Coulomb energy = 74.950742556747 - Exchange-Corr. energy = -13.716960693351 + Total DFT energy = -109.570921437771 + One electron energy = -194.430620761074 + Coulomb energy = 74.950831649436 + Exchange-Corr. energy = -13.716967806122 Nuclear repulsion energy = 23.625835479990 - Numeric. integr. density = 14.000000004844 - - Total iterative time = 1.6s + Numeric. integr. density = 14.000000004435 + Total iterative time = 11.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- ag 3.0 3.0 @@ -478,607 +488,607 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2u 1.0 1.0 b3g 0.0 0.0 b3u 1.0 1.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.412272D+01 Symmetry=ag - MO Center= -2.9D-33, -2.7D-33, -1.1D-16, r^2= 3.2D-01 + MO Center= -9.8D-38, -2.1D-37, 3.1D-17, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.711705 1 N s 42 0.711705 2 N s - + Vector 2 Occ=2.000000D+00 E=-1.412156D+01 Symmetry=b1u - MO Center= 5.8D-32, 5.9D-32, 5.5D-17, r^2= 3.2D-01 + MO Center= -3.8D-20, -1.1D-19, -3.3D-17, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.714540 1 N s 42 -0.714540 2 N s - 12 -0.108534 1 N s 44 0.108534 2 N s - 13 -0.062229 1 N s 45 0.062229 2 N s - 19 0.055395 1 N pz 51 0.055395 2 N pz - + 12 -0.108537 1 N s 44 0.108537 2 N s + 13 -0.062245 1 N s 45 0.062245 2 N s + 19 0.055397 1 N pz 51 0.055397 2 N pz + Vector 3 Occ=2.000000D+00 E=-1.046484D+00 Symmetry=ag - MO Center= -4.1D-11, -4.2D-11, 1.2D-11, r^2= 4.3D-01 + MO Center= -1.4D-15, -2.3D-15, -1.4D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.328526 1 N s 43 0.328526 2 N s + 11 0.328525 1 N s 43 0.328525 2 N s 16 -0.230505 1 N pz 48 0.230505 2 N pz - 12 0.223872 1 N s 44 0.223872 2 N s - 22 0.059179 1 N pz 54 -0.059179 2 N pz - - Vector 4 Occ=2.000000D+00 E=-4.991399D-01 Symmetry=b1u - MO Center= -5.5D-11, -5.6D-11, 2.2D-10, r^2= 1.3D+00 + 12 0.223876 1 N s 44 0.223876 2 N s + 22 0.059192 1 N pz 54 -0.059192 2 N pz + + Vector 4 Occ=2.000000D+00 E=-4.991396D-01 Symmetry=b1u + MO Center= 4.0D-16, -5.8D-16, -2.6D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.617020 1 N s 44 -0.617020 2 N s - 11 0.325436 1 N s 43 -0.325436 2 N s - 13 0.225121 1 N s 45 -0.225121 2 N s + 12 0.617032 1 N s 44 -0.617032 2 N s + 11 0.325435 1 N s 43 -0.325435 2 N s + 13 0.225148 1 N s 45 -0.225148 2 N s 16 0.202891 1 N pz 48 0.202891 2 N pz - 1 -0.117380 1 N s 33 0.117380 2 N s - - Vector 5 Occ=2.000000D+00 E=-4.275014D-01 Symmetry=b3u - MO Center= 4.1D-11, -2.1D-22, -4.3D-17, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.451544 1 N px 46 0.451544 2 N px - 17 0.225725 1 N px 49 0.225725 2 N px - 26 0.035351 1 N d 1 58 -0.035351 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.275014D-01 Symmetry=b2u - MO Center= -2.2D-22, 4.2D-11, -4.5D-17, r^2= 8.8D-01 + 1 -0.117561 1 N s 33 0.117561 2 N s + + Vector 5 Occ=2.000000D+00 E=-4.275011D-01 Symmetry=b2u + MO Center= 1.1D-29, 2.3D-15, 6.3D-17, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.451544 1 N py 47 0.451544 2 N py - 18 0.225725 1 N py 50 0.225725 2 N py + 18 0.225724 1 N py 50 0.225724 2 N py 24 -0.035351 1 N d -1 56 0.035351 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-3.776707D-01 Symmetry=ag - MO Center= 4.5D-12, 4.1D-12, -2.3D-10, r^2= 1.3D+00 + + Vector 6 Occ=2.000000D+00 E=-4.275011D-01 Symmetry=b3u + MO Center= 1.3D-15, -1.2D-29, 3.1D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.451544 1 N px 46 0.451544 2 N px + 17 0.225724 1 N px 49 0.225724 2 N px + 26 0.035351 1 N d 1 58 -0.035351 2 N d 1 + + Vector 7 Occ=2.000000D+00 E=-3.776704D-01 Symmetry=ag + MO Center= 9.8D-29, 1.8D-28, 2.7D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.453407 1 N pz 48 -0.453407 2 N pz - 12 0.251973 1 N s 44 0.251973 2 N s - 19 0.178634 1 N pz 51 -0.178634 2 N pz - 11 0.105576 1 N s 43 0.105576 2 N s - 13 0.072397 1 N s 45 0.072397 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.002688D-02 Symmetry=b2g - MO Center= 5.7D-11, 3.1D-22, -2.4D-16, r^2= 1.4D+00 + 12 0.251989 1 N s 44 0.251989 2 N s + 19 0.178638 1 N pz 51 -0.178638 2 N pz + 11 0.105575 1 N s 43 0.105575 2 N s + 13 0.072413 1 N s 45 0.072413 2 N s + + Vector 8 Occ=0.000000D+00 E=-7.002635D-02 Symmetry=b2g + MO Center= -4.0D-17, -9.7D-32, 3.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.504130 1 N px 46 -0.504130 2 N px - 17 0.464724 1 N px 49 -0.464724 2 N px - 20 0.108213 1 N px 52 -0.108213 2 N px - 8 -0.048545 1 N d 1 40 -0.048545 2 N d 1 - - Vector 9 Occ=0.000000D+00 E=-7.002688D-02 Symmetry=b3g - MO Center= 3.2D-22, 5.8D-11, -1.4D-16, r^2= 1.4D+00 + 14 0.504133 1 N px 46 -0.504133 2 N px + 17 0.464727 1 N px 49 -0.464727 2 N px + 20 0.108421 1 N px 52 -0.108421 2 N px + 8 -0.048526 1 N d 1 40 -0.048526 2 N d 1 + + Vector 9 Occ=0.000000D+00 E=-7.002635D-02 Symmetry=b3g + MO Center= -5.6D-31, 1.0D-15, -4.4D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.504130 1 N py 47 -0.504130 2 N py - 18 0.464724 1 N py 50 -0.464724 2 N py - 21 0.108213 1 N py 53 -0.108213 2 N py - 6 0.048545 1 N d -1 38 0.048545 2 N d -1 - - Vector 10 Occ=0.000000D+00 E= 1.961630D-02 Symmetry=b1u - MO Center= 1.7D-21, 1.6D-21, -1.1D-11, r^2= 4.9D+01 + 15 0.504133 1 N py 47 -0.504133 2 N py + 18 0.464727 1 N py 50 -0.464727 2 N py + 21 0.108421 1 N py 53 -0.108421 2 N py + 6 0.048526 1 N d -1 38 0.048526 2 N d -1 + + Vector 10 Occ=0.000000D+00 E= 2.008350D-02 Symmetry=b1u + MO Center= 9.9D-31, -5.4D-30, 3.9D-13, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 75.454566 1 N s 33 -75.454566 2 N s - 13 15.799973 1 N s 45 -15.799973 2 N s - 4 -10.676701 1 N pz 36 -10.676701 2 N pz - 22 -5.281651 1 N pz 54 -5.281651 2 N pz - 7 0.462802 1 N d 0 39 -0.462802 2 N d 0 - - Vector 11 Occ=0.000000D+00 E= 5.156598D-02 Symmetry=ag - MO Center= -6.6D-21, -7.7D-21, 5.7D-13, r^2= 1.1D+01 + 1 75.679000 1 N s 33 -75.679000 2 N s + 13 15.996800 1 N s 45 -15.996800 2 N s + 4 -10.703422 1 N pz 36 -10.703422 2 N pz + 22 -5.339872 1 N pz 54 -5.339872 2 N pz + 7 0.466306 1 N d 0 39 -0.466306 2 N d 0 + + Vector 11 Occ=0.000000D+00 E= 5.156219D-02 Symmetry=ag + MO Center= -6.7D-30, 1.5D-29, -7.4D-17, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.526579 1 N s 33 0.526579 2 N s - 12 -0.241503 1 N s 44 -0.241503 2 N s - 4 -0.219126 1 N pz 36 0.219126 2 N pz - 22 -0.141120 1 N pz 54 0.141120 2 N pz - 11 -0.097210 1 N s 43 -0.097210 2 N s - - Vector 12 Occ=0.000000D+00 E= 7.912756D-02 Symmetry=b3u - MO Center= -7.1D-12, -2.6D-21, 3.4D-17, r^2= 1.6D+01 + 1 0.525440 1 N s 33 0.525440 2 N s + 12 -0.240577 1 N s 44 -0.240577 2 N s + 4 -0.235268 1 N pz 36 0.235268 2 N pz + 22 -0.139544 1 N pz 54 0.139544 2 N pz + 11 -0.097167 1 N s 43 -0.097167 2 N s + + Vector 12 Occ=0.000000D+00 E= 7.897794D-02 Symmetry=b3u + MO Center= -9.2D-19, 1.2D-31, 5.9D-17, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.431087 1 N px 34 0.431087 2 N px - 20 0.108199 1 N px 52 0.108199 2 N px - 14 -0.098685 1 N px 46 -0.098685 2 N px - 17 -0.039731 1 N px 49 -0.039731 2 N px - - Vector 13 Occ=0.000000D+00 E= 7.912756D-02 Symmetry=b2u - MO Center= -2.6D-21, -6.8D-12, -3.1D-17, r^2= 1.6D+01 + 2 0.433301 1 N px 34 0.433301 2 N px + 20 0.105024 1 N px 52 0.105024 2 N px + 14 -0.098285 1 N px 46 -0.098285 2 N px + 17 -0.039219 1 N px 49 -0.039219 2 N px + + Vector 13 Occ=0.000000D+00 E= 7.897794D-02 Symmetry=b2u + MO Center= -6.3D-32, -1.6D-18, -3.6D-17, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.431087 1 N py 35 0.431087 2 N py - 21 0.108199 1 N py 53 0.108199 2 N py - 15 -0.098685 1 N py 47 -0.098685 2 N py - 18 -0.039731 1 N py 50 -0.039731 2 N py - - Vector 14 Occ=0.000000D+00 E= 8.797430D-02 Symmetry=ag - MO Center= 7.6D-21, 7.6D-21, -5.1D-11, r^2= 3.0D+01 + 3 0.433301 1 N py 35 0.433301 2 N py + 21 0.105024 1 N py 53 0.105024 2 N py + 15 -0.098285 1 N py 47 -0.098285 2 N py + 18 -0.039219 1 N py 50 -0.039219 2 N py + + Vector 14 Occ=0.000000D+00 E= 8.937387D-02 Symmetry=ag + MO Center= -1.1D-30, 2.4D-31, 4.7D-14, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.948126 1 N pz 36 -2.948126 2 N pz - 22 -0.522545 1 N pz 54 0.522545 2 N pz - 1 0.360156 1 N s 33 0.360156 2 N s - 12 -0.207791 1 N s 44 -0.207791 2 N s - 13 0.178606 1 N s 45 0.178606 2 N s - - Vector 15 Occ=0.000000D+00 E= 9.487478D-02 Symmetry=b1u - MO Center= 5.8D-21, 5.7D-21, 4.5D-11, r^2= 1.2D+01 + 4 2.926599 1 N pz 36 -2.926599 2 N pz + 22 -0.455003 1 N pz 54 0.455003 2 N pz + 1 0.345768 1 N s 33 0.345768 2 N s + 13 0.200482 1 N s 45 0.200482 2 N s + 12 -0.198214 1 N s 44 -0.198214 2 N s + + Vector 15 Occ=0.000000D+00 E= 9.479824D-02 Symmetry=b1u + MO Center= -2.2D-16, -7.0D-17, -7.0D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 23.618791 1 N s 33 -23.618791 2 N s - 4 -3.141063 1 N pz 36 -3.141063 2 N pz - 12 -0.686147 1 N s 44 0.686147 2 N s - 19 0.282523 1 N pz 51 0.282523 2 N pz - 11 -0.092982 1 N s 43 0.092982 2 N s - - Vector 16 Occ=0.000000D+00 E= 1.240739D-01 Symmetry=b2g - MO Center= -1.9D-13, -4.9D-22, 7.3D-16, r^2= 3.0D+01 + 1 23.407891 1 N s 33 -23.407891 2 N s + 4 -3.117296 1 N pz 36 -3.117296 2 N pz + 12 -0.708041 1 N s 44 0.708041 2 N s + 19 0.298389 1 N pz 51 0.298389 2 N pz + 13 -0.192555 1 N s 45 0.192555 2 N s + + Vector 16 Occ=0.000000D+00 E= 1.237092D-01 Symmetry=b3g + MO Center= -2.5D-32, 6.5D-17, -2.2D-15, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.312424 1 N px 34 -4.312424 2 N px - 20 -2.372718 1 N px 52 2.372718 2 N px - 8 -0.565724 1 N d 1 40 -0.565724 2 N d 1 - 14 -0.068545 1 N px 46 0.068545 2 N px - 17 -0.065601 1 N px 49 0.065601 2 N px - - Vector 17 Occ=0.000000D+00 E= 1.240739D-01 Symmetry=b3g - MO Center= -5.0D-22, -2.0D-13, 3.1D-16, r^2= 3.0D+01 + 3 4.362937 1 N py 35 -4.362937 2 N py + 21 -2.517973 1 N py 53 2.517973 2 N py + 6 0.597274 1 N d -1 38 0.597274 2 N d -1 + 29 -0.069527 1 N d -1 61 -0.069527 2 N d -1 + 15 -0.066879 1 N py 47 0.066879 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.237092D-01 Symmetry=b2g + MO Center= 2.6D-16, -6.2D-33, 2.1D-16, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.312424 1 N py 35 -4.312424 2 N py - 21 -2.372718 1 N py 53 2.372718 2 N py - 6 0.565724 1 N d -1 38 0.565724 2 N d -1 - 15 -0.068545 1 N py 47 0.068545 2 N py - 18 -0.065601 1 N py 50 0.065601 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.620963D-01 Symmetry=ag - MO Center= 1.8D-11, 3.3D-11, -2.5D-09, r^2= 1.8D+01 + 2 4.362937 1 N px 34 -4.362937 2 N px + 20 -2.517973 1 N px 52 2.517973 2 N px + 8 -0.597274 1 N d 1 40 -0.597274 2 N d 1 + 31 0.069527 1 N d 1 63 0.069527 2 N d 1 + 14 -0.066879 1 N px 46 0.066879 2 N px + + Vector 18 Occ=0.000000D+00 E= 1.619408D-01 Symmetry=ag + MO Center= -2.7D-29, -7.4D-30, 8.3D-14, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.129178 1 N pz 54 -3.129178 2 N pz - 13 1.919387 1 N s 45 1.919387 2 N s - 1 -1.243439 1 N s 33 -1.243439 2 N s - 7 -0.746262 1 N d 0 39 -0.746262 2 N d 0 - 4 -0.208178 1 N pz 36 0.208178 2 N pz - - Vector 19 Occ=0.000000D+00 E= 1.711047D-01 Symmetry=b3u - MO Center= -2.8D-11, -1.1D-21, 3.9D-16, r^2= 1.7D+01 + 22 3.121185 1 N pz 54 -3.121185 2 N pz + 13 1.933200 1 N s 45 1.933200 2 N s + 1 -1.254980 1 N s 33 -1.254980 2 N s + 7 -0.757390 1 N d 0 39 -0.757390 2 N d 0 + 4 -0.207568 1 N pz 36 0.207568 2 N pz + + Vector 19 Occ=0.000000D+00 E= 1.705735D-01 Symmetry=b3u + MO Center= -5.0D-18, 4.4D-31, -9.7D-16, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.851120 1 N px 52 0.851120 2 N px - 2 -0.617923 1 N px 34 -0.617923 2 N px - 8 -0.187027 1 N d 1 40 0.187027 2 N d 1 - 14 -0.152654 1 N px 46 -0.152654 2 N px - 17 -0.126356 1 N px 49 -0.126356 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.711047D-01 Symmetry=b2u - MO Center= -1.1D-21, -4.3D-11, -1.2D-15, r^2= 1.7D+01 + 20 0.852047 1 N px 52 0.852047 2 N px + 2 -0.616686 1 N px 34 -0.616686 2 N px + 8 -0.189225 1 N d 1 40 0.189225 2 N d 1 + 14 -0.152743 1 N px 46 -0.152743 2 N px + 17 -0.126575 1 N px 49 -0.126575 2 N px + + Vector 20 Occ=0.000000D+00 E= 1.705735D-01 Symmetry=b2u + MO Center= 7.5D-32, -8.2D-18, -1.9D-16, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.851120 1 N py 53 0.851120 2 N py - 3 -0.617923 1 N py 35 -0.617923 2 N py - 6 0.187027 1 N d -1 38 -0.187027 2 N d -1 - 15 -0.152654 1 N py 47 -0.152654 2 N py - 18 -0.126356 1 N py 50 -0.126356 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.800789D-01 Symmetry=ag - MO Center= -4.0D-12, -3.9D-12, 7.6D-10, r^2= 1.1D+01 + 21 0.852047 1 N py 53 0.852047 2 N py + 3 -0.616686 1 N py 35 -0.616686 2 N py + 6 0.189225 1 N d -1 38 -0.189225 2 N d -1 + 15 -0.152743 1 N py 47 -0.152743 2 N py + 18 -0.126575 1 N py 50 -0.126575 2 N py + + Vector 21 Occ=0.000000D+00 E= 1.804271D-01 Symmetry=ag + MO Center= -2.6D-17, -7.9D-17, 1.4D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.682004 1 N pz 36 -1.682004 2 N pz - 22 -1.099052 1 N pz 54 1.099052 2 N pz - 13 0.606027 1 N s 45 0.606027 2 N s - 12 -0.381421 1 N s 44 -0.381421 2 N s - 1 -0.216769 1 N s 33 -0.216769 2 N s - - Vector 22 Occ=0.000000D+00 E= 1.902583D-01 Symmetry=b1g - MO Center= 4.1D-11, 3.9D-11, -8.8D-10, r^2= 6.3D+00 + 4 1.713116 1 N pz 36 -1.713116 2 N pz + 22 -1.172131 1 N pz 54 1.172131 2 N pz + 13 0.561966 1 N s 45 0.561966 2 N s + 12 -0.383356 1 N s 44 -0.383356 2 N s + 7 -0.190980 1 N d 0 39 -0.190980 2 N d 0 + + Vector 22 Occ=0.000000D+00 E= 1.902645D-01 Symmetry=b1g + MO Center= -1.2D-15, -1.8D-15, 7.3D-15, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.503902 1 N d -2 37 0.503902 2 N d -2 + 5 0.503896 1 N d -2 37 0.503896 2 N d -2 23 0.031907 1 N d -2 55 0.031907 2 N d -2 - - Vector 23 Occ=0.000000D+00 E= 1.902592D-01 Symmetry=ag - MO Center= 2.5D-11, 2.2D-11, 1.3D-09, r^2= 6.3D+00 + + Vector 23 Occ=0.000000D+00 E= 1.902651D-01 Symmetry=ag + MO Center= -1.0D-15, -1.3D-15, -1.3D-14, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.503901 1 N d 2 41 0.503901 2 N d 2 - 27 0.031907 1 N d 2 59 0.031907 2 N d 2 - - Vector 24 Occ=0.000000D+00 E= 1.972747D-01 Symmetry=b3g - MO Center= 5.5D-18, -1.5D-12, 5.3D-15, r^2= 1.8D+01 + 9 0.503896 1 N d 2 41 0.503896 2 N d 2 + 27 0.031906 1 N d 2 59 0.031906 2 N d 2 + + Vector 24 Occ=0.000000D+00 E= 1.964801D-01 Symmetry=b2g + MO Center= -7.3D-17, -6.5D-28, -2.9D-15, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 7.929322 1 N py 53 -7.929322 2 N py - 3 -3.461970 1 N py 35 3.461970 2 N py - 6 -1.443323 1 N d -1 38 -1.443323 2 N d -1 - 18 -0.230490 1 N py 50 0.230490 2 N py - 29 0.203585 1 N d -1 61 0.203585 2 N d -1 - - Vector 25 Occ=0.000000D+00 E= 1.972747D-01 Symmetry=b2g - MO Center= -1.4D-12, 5.7D-18, -1.8D-15, r^2= 1.8D+01 + 20 7.923018 1 N px 52 -7.923018 2 N px + 2 -3.411371 1 N px 34 3.411371 2 N px + 8 1.443145 1 N d 1 40 1.443145 2 N d 1 + 17 -0.231045 1 N px 49 0.231045 2 N px + 31 -0.203688 1 N d 1 63 -0.203688 2 N d 1 + + Vector 25 Occ=0.000000D+00 E= 1.964801D-01 Symmetry=b3g + MO Center= 8.3D-28, -3.7D-17, 6.1D-15, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 7.929322 1 N px 52 -7.929322 2 N px - 2 -3.461970 1 N px 34 3.461970 2 N px - 8 1.443323 1 N d 1 40 1.443323 2 N d 1 - 17 -0.230490 1 N px 49 0.230490 2 N px - 31 -0.203585 1 N d 1 63 -0.203585 2 N d 1 - - Vector 26 Occ=0.000000D+00 E= 2.418529D-01 Symmetry=b1u - MO Center= -3.7D-20, -3.0D-20, 3.1D-09, r^2= 2.0D+01 + 21 7.923018 1 N py 53 -7.923018 2 N py + 3 -3.411371 1 N py 35 3.411371 2 N py + 6 -1.443145 1 N d -1 38 -1.443145 2 N d -1 + 18 -0.231045 1 N py 50 0.231045 2 N py + 29 0.203688 1 N d -1 61 0.203688 2 N d -1 + + Vector 26 Occ=0.000000D+00 E= 2.429887D-01 Symmetry=b1u + MO Center= -1.8D-29, -1.0D-28, 5.0D-13, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 60.529442 1 N s 33 -60.529442 2 N s - 13 23.100417 1 N s 45 -23.100417 2 N s - 22 -7.959496 1 N pz 54 -7.959496 2 N pz - 4 -7.428765 1 N pz 36 -7.428765 2 N pz - 12 1.840657 1 N s 44 -1.840657 2 N s - - Vector 27 Occ=0.000000D+00 E= 2.991483D-01 Symmetry=b1u - MO Center= -2.2D-13, -4.1D-13, -1.4D-09, r^2= 9.7D+00 + 1 60.118954 1 N s 33 -60.118954 2 N s + 13 22.729643 1 N s 45 -22.729643 2 N s + 22 -7.852392 1 N pz 54 -7.852392 2 N pz + 4 -7.376949 1 N pz 36 -7.376949 2 N pz + 12 1.830392 1 N s 44 -1.830392 2 N s + + Vector 27 Occ=0.000000D+00 E= 2.987694D-01 Symmetry=b1u + MO Center= -2.8D-15, -5.4D-15, -1.9D-12, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 16.383508 1 N s 33 -16.383508 2 N s - 13 -6.429290 1 N s 45 6.429290 2 N s - 4 -2.220617 1 N pz 36 -2.220617 2 N pz - 12 -2.120147 1 N s 44 2.120147 2 N s - 19 1.781487 1 N pz 51 1.781487 2 N pz - - Vector 28 Occ=0.000000D+00 E= 3.003619D-01 Symmetry=au - MO Center= 2.6D-13, 2.9D-13, 8.9D-10, r^2= 8.6D+00 + 1 15.952962 1 N s 33 -15.952962 2 N s + 13 -6.935681 1 N s 45 6.935681 2 N s + 4 -2.170183 1 N pz 36 -2.170183 2 N pz + 12 -2.151103 1 N s 44 2.151103 2 N s + 19 1.804843 1 N pz 51 1.804843 2 N pz + + Vector 28 Occ=0.000000D+00 E= 3.003956D-01 Symmetry=au + MO Center= -4.5D-16, -4.5D-16, -1.0D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.870564 1 N d -2 37 -1.870564 2 N d -2 - 28 -0.073478 1 N d -2 60 0.073478 2 N d -2 - - Vector 29 Occ=0.000000D+00 E= 3.003672D-01 Symmetry=b1u - MO Center= 1.4D-11, 1.7D-11, -1.2D-09, r^2= 8.6D+00 + 5 1.870519 1 N d -2 37 -1.870519 2 N d -2 + 28 -0.073422 1 N d -2 60 0.073422 2 N d -2 + + Vector 29 Occ=0.000000D+00 E= 3.004006D-01 Symmetry=b1u + MO Center= 1.2D-16, 1.0D-16, 1.4D-14, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.870557 1 N d 2 41 -1.870557 2 N d 2 - 32 -0.073469 1 N d 2 64 0.073469 2 N d 2 - - Vector 30 Occ=0.000000D+00 E= 3.039314D-01 Symmetry=b2u - MO Center= -3.3D-11, -7.2D-12, 2.4D-15, r^2= 8.1D+00 + 9 1.870512 1 N d 2 41 -1.870512 2 N d 2 + 32 -0.073413 1 N d 2 64 0.073413 2 N d 2 + + Vector 30 Occ=0.000000D+00 E= 3.038733D-01 Symmetry=b2u + MO Center= 8.5D-16, 1.5D-15, -7.9D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.338944 1 N d -1 38 -1.338944 2 N d -1 - 21 0.194996 1 N py 53 0.194996 2 N py - 18 0.188603 1 N py 50 0.188603 2 N py - 3 -0.086911 1 N py 35 -0.086911 2 N py - 15 0.071093 1 N py 47 0.071093 2 N py - - Vector 31 Occ=0.000000D+00 E= 3.039314D-01 Symmetry=b3u - MO Center= -9.9D-12, -3.1D-11, 9.3D-16, r^2= 8.1D+00 + 6 1.338750 1 N d -1 38 -1.338750 2 N d -1 + 21 0.193910 1 N py 53 0.193910 2 N py + 18 0.188609 1 N py 50 0.188609 2 N py + 3 -0.085757 1 N py 35 -0.085757 2 N py + 15 0.071320 1 N py 47 0.071320 2 N py + + Vector 31 Occ=0.000000D+00 E= 3.038733D-01 Symmetry=b3u + MO Center= 8.8D-16, 1.4D-15, 7.4D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.338944 1 N d 1 40 -1.338944 2 N d 1 - 20 -0.194996 1 N px 52 -0.194996 2 N px - 17 -0.188603 1 N px 49 -0.188603 2 N px - 2 0.086911 1 N px 34 0.086911 2 N px - 14 -0.071093 1 N px 46 -0.071093 2 N px - - Vector 32 Occ=0.000000D+00 E= 4.004662D-01 Symmetry=b1u - MO Center= -2.5D-12, -2.8D-12, 1.6D-07, r^2= 1.6D+01 + 8 1.338750 1 N d 1 40 -1.338750 2 N d 1 + 20 -0.193910 1 N px 52 -0.193910 2 N px + 17 -0.188609 1 N px 49 -0.188609 2 N px + 2 0.085757 1 N px 34 0.085757 2 N px + 14 -0.071320 1 N px 46 -0.071320 2 N px + + Vector 32 Occ=0.000000D+00 E= 3.996770D-01 Symmetry=b1u + MO Center= -2.3D-15, -5.5D-15, -1.2D-11, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 77.046678 1 N s 45 -77.046678 2 N s - 1 69.533699 1 N s 33 -69.533699 2 N s - 22 -21.977257 1 N pz 54 -21.977257 2 N pz - 4 -8.267320 1 N pz 36 -8.267320 2 N pz - 7 2.186440 1 N d 0 39 -2.186440 2 N d 0 - - Vector 33 Occ=0.000000D+00 E= 4.015449D-01 Symmetry=ag - MO Center= -6.8D-20, -4.0D-20, -1.6D-07, r^2= 1.1D+01 + 13 77.335815 1 N s 45 -77.335815 2 N s + 1 69.940911 1 N s 33 -69.940911 2 N s + 22 -22.062003 1 N pz 54 -22.062003 2 N pz + 4 -8.315898 1 N pz 36 -8.315898 2 N pz + 7 2.199714 1 N d 0 39 -2.199714 2 N d 0 + + Vector 33 Occ=0.000000D+00 E= 4.009076D-01 Symmetry=ag + MO Center= 1.4D-17, 2.3D-17, 1.2D-11, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 6.078532 1 N pz 54 -6.078535 2 N pz - 7 -2.209862 1 N d 0 39 -2.209862 2 N d 0 - 12 1.822102 1 N s 44 1.822101 2 N s - 13 0.920122 1 N s 45 0.920115 2 N s - 1 -0.856558 1 N s 33 -0.856565 2 N s - - Vector 34 Occ=0.000000D+00 E= 4.096335D-01 Symmetry=b2g - MO Center= -2.2D-12, -1.4D-13, 1.6D-14, r^2= 1.0D+01 + 22 6.075945 1 N pz 54 -6.075945 2 N pz + 7 -2.209402 1 N d 0 39 -2.209402 2 N d 0 + 12 1.823158 1 N s 44 1.823158 2 N s + 13 0.915892 1 N s 45 0.915892 2 N s + 1 -0.854915 1 N s 33 -0.854915 2 N s + + Vector 34 Occ=0.000000D+00 E= 4.097758D-01 Symmetry=b2g + MO Center= 1.4D-15, 2.1D-16, 1.6D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 11.582706 1 N px 52 -11.582706 2 N px - 8 3.324483 1 N d 1 40 3.324483 2 N d 1 - 2 -1.903528 1 N px 34 1.903528 2 N px - 17 0.396887 1 N px 49 -0.396887 2 N px - 14 0.240961 1 N px 46 -0.240961 2 N px - - Vector 35 Occ=0.000000D+00 E= 4.096335D-01 Symmetry=b3g - MO Center= -1.1D-13, -5.4D-12, -7.9D-15, r^2= 1.0D+01 + 20 11.557171 1 N px 52 -11.557171 2 N px + 8 3.319065 1 N d 1 40 3.319065 2 N d 1 + 2 -1.881763 1 N px 34 1.881763 2 N px + 17 0.397323 1 N px 49 -0.397323 2 N px + 14 0.241180 1 N px 46 -0.241180 2 N px + + Vector 35 Occ=0.000000D+00 E= 4.097758D-01 Symmetry=b3g + MO Center= 3.0D-16, 1.1D-14, 2.5D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 11.582706 1 N py 53 -11.582706 2 N py - 6 -3.324483 1 N d -1 38 -3.324483 2 N d -1 - 3 -1.903528 1 N py 35 1.903528 2 N py - 18 0.396887 1 N py 50 -0.396887 2 N py - 15 0.240961 1 N py 47 -0.240961 2 N py - - Vector 36 Occ=0.000000D+00 E= 5.687729D-01 Symmetry=b1g - MO Center= 1.9D-11, 1.8D-11, -2.6D-10, r^2= 3.8D+00 + 21 11.557171 1 N py 53 -11.557171 2 N py + 6 -3.319065 1 N d -1 38 -3.319065 2 N d -1 + 3 -1.881763 1 N py 35 1.881763 2 N py + 18 0.397323 1 N py 50 -0.397323 2 N py + 15 0.241180 1 N py 47 -0.241180 2 N py + + Vector 36 Occ=0.000000D+00 E= 5.687777D-01 Symmetry=b1g + MO Center= 5.1D-15, 5.2D-15, -4.1D-14, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.689421 1 N d -2 60 0.689421 2 N d -2 - 5 -0.435412 1 N d -2 37 -0.435412 2 N d -2 - 23 0.034854 1 N d -2 55 0.034854 2 N d -2 - - Vector 37 Occ=0.000000D+00 E= 5.687735D-01 Symmetry=ag - MO Center= 1.5D-12, 4.8D-13, -7.2D-11, r^2= 3.8D+00 + 28 0.689420 1 N d -2 60 0.689420 2 N d -2 + 5 -0.435419 1 N d -2 37 -0.435419 2 N d -2 + 23 0.034855 1 N d -2 55 0.034855 2 N d -2 + + Vector 37 Occ=0.000000D+00 E= 5.687781D-01 Symmetry=ag + MO Center= 3.6D-15, 2.3D-15, -5.0D-14, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.689421 1 N d 2 64 0.689421 2 N d 2 - 9 -0.435413 1 N d 2 41 -0.435413 2 N d 2 - 27 0.034854 1 N d 2 59 0.034854 2 N d 2 - - Vector 38 Occ=0.000000D+00 E= 5.851312D-01 Symmetry=ag - MO Center= -7.6D-13, -7.6D-13, -1.0D-09, r^2= 5.9D+00 + 32 0.689420 1 N d 2 64 0.689420 2 N d 2 + 9 -0.435420 1 N d 2 41 -0.435420 2 N d 2 + 27 0.034855 1 N d 2 59 0.034855 2 N d 2 + + Vector 38 Occ=0.000000D+00 E= 5.851966D-01 Symmetry=ag + MO Center= -1.4D-15, -2.9D-15, -5.9D-12, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.965658 1 N d 0 62 0.965658 2 N d 0 - 4 0.948377 1 N pz 36 -0.948377 2 N pz - 13 0.881599 1 N s 45 0.881599 2 N s - 12 -0.838883 1 N s 44 -0.838883 2 N s - 7 -0.542064 1 N d 0 39 -0.542064 2 N d 0 - - Vector 39 Occ=0.000000D+00 E= 6.036276D-01 Symmetry=b1u - MO Center= -1.7D-13, -1.7D-13, 7.7D-10, r^2= 4.7D+00 + 30 0.965851 1 N d 0 62 0.965851 2 N d 0 + 4 0.952283 1 N pz 36 -0.952283 2 N pz + 13 0.879869 1 N s 45 0.879869 2 N s + 12 -0.840567 1 N s 44 -0.840567 2 N s + 7 -0.539834 1 N d 0 39 -0.539834 2 N d 0 + + Vector 39 Occ=0.000000D+00 E= 6.033625D-01 Symmetry=b1u + MO Center= -1.9D-27, 3.8D-27, 5.8D-12, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 43.293653 1 N s 45 -43.293653 2 N s - 1 34.573236 1 N s 33 -34.573236 2 N s - 22 -11.986084 1 N pz 54 -11.986084 2 N pz - 4 -4.152827 1 N pz 36 -4.152827 2 N pz - 7 1.904179 1 N d 0 39 -1.904179 2 N d 0 - - Vector 40 Occ=0.000000D+00 E= 6.769425D-01 Symmetry=b2u - MO Center= -2.1D-11, -6.0D-12, -1.2D-15, r^2= 4.9D+00 + 13 43.209801 1 N s 45 -43.209801 2 N s + 1 34.453093 1 N s 33 -34.453093 2 N s + 22 -11.958971 1 N pz 54 -11.958971 2 N pz + 4 -4.138149 1 N pz 36 -4.138149 2 N pz + 7 1.901769 1 N d 0 39 -1.901769 2 N d 0 + + Vector 40 Occ=0.000000D+00 E= 6.768471D-01 Symmetry=b3u + MO Center= -5.8D-15, -6.1D-15, -1.3D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.754346 1 N d -1 61 -0.754346 2 N d -1 - 18 0.720521 1 N py 50 0.720521 2 N py - 21 -0.553261 1 N py 53 -0.553261 2 N py - 6 -0.477904 1 N d -1 38 0.477904 2 N d -1 - 15 -0.245858 1 N py 47 -0.245858 2 N py - - Vector 41 Occ=0.000000D+00 E= 6.769425D-01 Symmetry=b3u - MO Center= -5.7D-12, -2.2D-11, 9.5D-16, r^2= 4.9D+00 + 31 -0.754324 1 N d 1 63 0.754324 2 N d 1 + 17 0.720547 1 N px 49 0.720547 2 N px + 20 -0.552866 1 N px 52 -0.552866 2 N px + 8 0.477524 1 N d 1 40 -0.477524 2 N d 1 + 14 -0.245926 1 N px 46 -0.245926 2 N px + + Vector 41 Occ=0.000000D+00 E= 6.768471D-01 Symmetry=b2u + MO Center= -6.0D-15, -5.6D-15, -1.1D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.754346 1 N d 1 63 0.754346 2 N d 1 - 17 0.720521 1 N px 49 0.720521 2 N px - 20 -0.553261 1 N px 52 -0.553261 2 N px - 8 0.477904 1 N d 1 40 -0.477904 2 N d 1 - 14 -0.245858 1 N px 46 -0.245858 2 N px - - Vector 42 Occ=0.000000D+00 E= 8.100103D-01 Symmetry=au - MO Center= -1.9D-11, -2.0D-11, 2.4D-10, r^2= 3.8D+00 + 29 0.754324 1 N d -1 61 -0.754324 2 N d -1 + 18 0.720547 1 N py 50 0.720547 2 N py + 21 -0.552866 1 N py 53 -0.552866 2 N py + 6 -0.477524 1 N d -1 38 0.477524 2 N d -1 + 15 -0.245926 1 N py 47 -0.245926 2 N py + + Vector 42 Occ=0.000000D+00 E= 8.100225D-01 Symmetry=au + MO Center= 3.1D-15, 3.3D-15, 3.6D-14, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.341119 1 N d -2 60 -1.341119 2 N d -2 - 5 -1.099246 1 N d -2 37 1.099246 2 N d -2 - - Vector 43 Occ=0.000000D+00 E= 8.100121D-01 Symmetry=b1u - MO Center= -2.0D-11, -2.2D-11, -5.9D-11, r^2= 3.8D+00 + 5 -1.099318 1 N d -2 37 1.099318 2 N d -2 + + Vector 43 Occ=0.000000D+00 E= 8.100242D-01 Symmetry=b1u + MO Center= 1.7D-15, 4.2D-16, 5.0D-14, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.341119 1 N d 2 64 -1.341119 2 N d 2 - 9 -1.099257 1 N d 2 41 1.099257 2 N d 2 - - Vector 44 Occ=0.000000D+00 E= 8.310900D-01 Symmetry=b1u - MO Center= -1.4D-20, -1.0D-20, 4.3D-11, r^2= 6.0D+00 + 9 -1.099328 1 N d 2 41 1.099328 2 N d 2 + + Vector 44 Occ=0.000000D+00 E= 8.303710D-01 Symmetry=b1u + MO Center= -3.6D-28, -7.1D-28, -6.8D-13, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 45.181883 1 N s 45 -45.181883 2 N s - 12 17.071452 1 N s 44 -17.071452 2 N s - 22 -11.158305 1 N pz 54 -11.158305 2 N pz - 19 -11.062352 1 N pz 51 -11.062352 2 N pz - 1 10.678701 1 N s 33 -10.678701 2 N s - - Vector 45 Occ=0.000000D+00 E= 9.103825D-01 Symmetry=b3u - MO Center= 4.0D-12, -4.6D-12, -1.6D-16, r^2= 2.7D+00 + 13 45.020349 1 N s 45 -45.020349 2 N s + 12 17.078010 1 N s 44 -17.078010 2 N s + 19 -11.065350 1 N pz 22 -11.111410 1 N pz + 51 -11.065350 2 N pz 54 -11.111410 2 N pz + 1 10.531583 1 N s 33 -10.531583 2 N s + + Vector 45 Occ=0.000000D+00 E= 9.103817D-01 Symmetry=b3u + MO Center= 3.8D-15, 1.4D-15, -3.1D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.651871 1 N px 46 0.651871 2 N px - 17 -0.632322 1 N px 49 -0.632322 2 N px - 8 0.616632 1 N d 1 40 -0.616632 2 N d 1 - 31 -0.531951 1 N d 1 63 0.531951 2 N d 1 - 20 0.230898 1 N px 52 0.230898 2 N px - - Vector 46 Occ=0.000000D+00 E= 9.103825D-01 Symmetry=b2u - MO Center= -5.8D-12, 5.4D-12, -1.7D-16, r^2= 2.7D+00 + 14 0.651862 1 N px 46 0.651862 2 N px + 17 -0.632286 1 N px 49 -0.632286 2 N px + 8 0.616682 1 N d 1 40 -0.616682 2 N d 1 + 31 -0.531987 1 N d 1 63 0.531987 2 N d 1 + 20 0.230845 1 N px 52 0.230845 2 N px + + Vector 46 Occ=0.000000D+00 E= 9.103817D-01 Symmetry=b2u + MO Center= 1.2D-15, 6.0D-15, -1.4D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.651871 1 N py 47 -0.651871 2 N py - 18 0.632322 1 N py 50 0.632322 2 N py - 6 0.616632 1 N d -1 38 -0.616632 2 N d -1 - 29 -0.531951 1 N d -1 61 0.531951 2 N d -1 - 21 -0.230898 1 N py 53 -0.230898 2 N py - - Vector 47 Occ=0.000000D+00 E= 1.004188D+00 Symmetry=b2g - MO Center= -1.7D-11, -7.6D-12, -4.2D-15, r^2= 5.2D+00 + 15 -0.651862 1 N py 47 -0.651862 2 N py + 18 0.632286 1 N py 50 0.632286 2 N py + 6 0.616682 1 N d -1 38 -0.616682 2 N d -1 + 29 -0.531987 1 N d -1 61 0.531987 2 N d -1 + 21 -0.230845 1 N py 53 -0.230845 2 N py + + Vector 47 Occ=0.000000D+00 E= 1.004285D+00 Symmetry=b2g + MO Center= 1.2D-15, -1.1D-15, 1.4D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 7.905927 1 N px 52 -7.905927 2 N px - 31 -2.860464 1 N d 1 63 -2.860464 2 N d 1 - 8 2.672146 1 N d 1 17 -2.666593 1 N px - 40 2.672146 2 N d 1 49 2.666593 2 N px - 2 -1.097559 1 N px 34 1.097559 2 N px - - Vector 48 Occ=0.000000D+00 E= 1.004188D+00 Symmetry=b3g - MO Center= -7.9D-12, -1.6D-11, -4.8D-15, r^2= 5.2D+00 + 20 7.903926 1 N px 52 -7.903926 2 N px + 31 -2.861069 1 N d 1 63 -2.861069 2 N d 1 + 8 2.671818 1 N d 1 17 -2.667990 1 N px + 40 2.671818 2 N d 1 49 2.667990 2 N px + 2 -1.094137 1 N px 34 1.094137 2 N px + + Vector 48 Occ=0.000000D+00 E= 1.004285D+00 Symmetry=b3g + MO Center= -1.4D-15, -3.4D-16, 4.2D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 7.905927 1 N py 53 -7.905927 2 N py - 29 2.860464 1 N d -1 61 2.860464 2 N d -1 - 6 -2.672146 1 N d -1 18 -2.666593 1 N py - 38 -2.672146 2 N d -1 50 2.666593 2 N py - 3 -1.097559 1 N py 35 1.097559 2 N py - - Vector 49 Occ=0.000000D+00 E= 1.130476D+00 Symmetry=b2g - MO Center= 2.6D-11, 2.7D-11, 1.3D-15, r^2= 2.7D+00 + 21 7.903926 1 N py 53 -7.903926 2 N py + 29 2.861069 1 N d -1 61 2.861069 2 N d -1 + 6 -2.671818 1 N d -1 18 -2.667990 1 N py + 38 -2.671818 2 N d -1 50 2.667990 2 N py + 3 -1.094137 1 N py 35 1.094137 2 N py + + Vector 49 Occ=0.000000D+00 E= 1.130492D+00 Symmetry=b2g + MO Center= 3.9D-16, -1.9D-15, 1.2D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 4.723490 1 N px 49 -4.723490 2 N px - 20 2.330567 1 N px 52 -2.330567 2 N px - 31 2.162145 1 N d 1 63 2.162145 2 N d 1 - 8 0.797113 1 N d 1 40 0.797113 2 N d 1 - 14 -0.615377 1 N px 46 0.615377 2 N px - - Vector 50 Occ=0.000000D+00 E= 1.130476D+00 Symmetry=b3g - MO Center= 2.6D-11, 2.7D-11, -9.4D-16, r^2= 2.7D+00 + 17 4.722673 1 N px 49 -4.722673 2 N px + 20 2.333245 1 N px 52 -2.333245 2 N px + 31 2.161245 1 N d 1 63 2.161245 2 N d 1 + 8 0.798067 1 N d 1 40 0.798067 2 N d 1 + 14 -0.615471 1 N px 46 0.615471 2 N px + + Vector 50 Occ=0.000000D+00 E= 1.130492D+00 Symmetry=b3g + MO Center= -1.6D-15, -4.1D-16, 5.1D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 4.723490 1 N py 50 -4.723490 2 N py - 21 2.330567 1 N py 53 -2.330567 2 N py - 29 -2.162145 1 N d -1 61 -2.162145 2 N d -1 - 6 -0.797113 1 N d -1 38 -0.797113 2 N d -1 - 15 -0.615377 1 N py 47 0.615377 2 N py - - Vector 51 Occ=0.000000D+00 E= 1.162751D+00 Symmetry=b1u - MO Center= -3.6D-14, -3.7D-14, -1.8D-10, r^2= 4.2D+00 + 18 4.722673 1 N py 50 -4.722673 2 N py + 21 2.333245 1 N py 53 -2.333245 2 N py + 29 -2.161245 1 N d -1 61 -2.161245 2 N d -1 + 6 -0.798067 1 N d -1 38 -0.798067 2 N d -1 + 15 -0.615471 1 N py 47 0.615471 2 N py + + Vector 51 Occ=0.000000D+00 E= 1.162368D+00 Symmetry=b1u + MO Center= 4.4D-18, -8.0D-18, 7.4D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 47.610651 1 N s 45 -47.610651 2 N s - 1 28.125467 1 N s 33 -28.125467 2 N s - 22 -12.581441 1 N pz 54 -12.581441 2 N pz - 4 -3.322620 1 N pz 36 -3.322620 2 N pz - 19 -2.501371 1 N pz 51 -2.501371 2 N pz - - Vector 52 Occ=0.000000D+00 E= 1.169880D+00 Symmetry=ag - MO Center= -4.1D-23, -3.9D-23, 1.8D-10, r^2= 3.9D+00 + 13 47.454397 1 N s 45 -47.454397 2 N s + 1 28.032496 1 N s 33 -28.032496 2 N s + 22 -12.539409 1 N pz 54 -12.539409 2 N pz + 4 -3.311824 1 N pz 36 -3.311824 2 N pz + 19 -2.486609 1 N pz 51 -2.486609 2 N pz + + Vector 52 Occ=0.000000D+00 E= 1.169793D+00 Symmetry=ag + MO Center= 1.2D-30, -1.3D-30, -2.0D-13, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.428322 1 N pz 54 -3.428322 2 N pz - 12 2.970142 1 N s 44 2.970142 2 N s - 19 2.112895 1 N pz 51 -2.112895 2 N pz - 7 -1.248235 1 N d 0 39 -1.248235 2 N d 0 - 30 -1.128097 1 N d 0 62 -1.128097 2 N d 0 - - Vector 53 Occ=0.000000D+00 E= 1.759554D+00 Symmetry=ag - MO Center= 1.0D-14, 1.1D-14, 1.8D-11, r^2= 2.9D+00 + 22 3.426468 1 N pz 54 -3.426468 2 N pz + 12 2.969907 1 N s 44 2.969907 2 N s + 19 2.112685 1 N pz 51 -2.112685 2 N pz + 7 -1.247537 1 N d 0 39 -1.247537 2 N d 0 + 30 -1.127962 1 N d 0 62 -1.127962 2 N d 0 + + Vector 53 Occ=0.000000D+00 E= 1.759475D+00 Symmetry=ag + MO Center= 1.8D-16, 2.5D-16, 2.3D-13, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.104893 1 N pz 54 -2.104893 2 N pz - 11 -1.612243 1 N s 43 -1.612243 2 N s - 30 1.338677 1 N d 0 62 1.338677 2 N d 0 - 12 1.306531 1 N s 44 1.306531 2 N s - 7 -1.057960 1 N d 0 39 -1.057960 2 N d 0 - - Vector 54 Occ=0.000000D+00 E= 1.931816D+00 Symmetry=b2u - MO Center= -6.2D-14, 2.1D-12, 2.4D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.734956 1 N d -1 56 -0.734956 2 N d -1 - 29 -0.690280 1 N d -1 61 0.690280 2 N d -1 - 6 0.373070 1 N d -1 38 -0.373070 2 N d -1 - 18 -0.190692 1 N py 50 -0.190692 2 N py - 21 0.155085 1 N py 53 0.155085 2 N py - - Vector 55 Occ=0.000000D+00 E= 1.931816D+00 Symmetry=b3u - MO Center= 2.0D-12, -6.1D-14, 3.1D-16, r^2= 1.7D+00 + 22 2.102911 1 N pz 54 -2.102911 2 N pz + 11 -1.612231 1 N s 43 -1.612231 2 N s + 30 1.338845 1 N d 0 62 1.338845 2 N d 0 + 12 1.305816 1 N s 44 1.305816 2 N s + 7 -1.057272 1 N d 0 39 -1.057272 2 N d 0 + + Vector 54 Occ=0.000000D+00 E= 1.931804D+00 Symmetry=b3u + MO Center= -1.7D-16, 9.6D-18, -1.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.734956 1 N d 1 58 -0.734956 2 N d 1 - 31 -0.690280 1 N d 1 63 0.690280 2 N d 1 - 8 0.373070 1 N d 1 40 -0.373070 2 N d 1 - 17 0.190692 1 N px 49 0.190692 2 N px - 20 -0.155085 1 N px 52 -0.155085 2 N px - - Vector 56 Occ=0.000000D+00 E= 2.019503D+00 Symmetry=b1g - MO Center= -8.0D-23, -8.1D-23, 8.4D-11, r^2= 1.6D+00 + 31 -0.690260 1 N d 1 63 0.690260 2 N d 1 + 8 0.373028 1 N d 1 40 -0.373028 2 N d 1 + 17 0.190668 1 N px 49 0.190668 2 N px + 20 -0.155026 1 N px 52 -0.155026 2 N px + + Vector 55 Occ=0.000000D+00 E= 1.931804D+00 Symmetry=b2u + MO Center= 7.8D-18, -1.9D-16, -1.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.734956 1 N d -1 56 -0.734956 2 N d -1 + 29 -0.690260 1 N d -1 61 0.690260 2 N d -1 + 6 0.373028 1 N d -1 38 -0.373028 2 N d -1 + 18 -0.190668 1 N py 50 -0.190668 2 N py + 21 0.155026 1 N py 53 0.155026 2 N py + + Vector 56 Occ=0.000000D+00 E= 2.019504D+00 Symmetry=b1g + MO Center= -2.7D-31, -2.0D-30, -7.0D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.814929 1 N d -2 55 0.814929 2 N d -2 - 28 -0.547865 1 N d -2 60 -0.547865 2 N d -2 - 5 0.199184 1 N d -2 37 0.199184 2 N d -2 - - Vector 57 Occ=0.000000D+00 E= 2.019503D+00 Symmetry=ag - MO Center= -3.3D-22, -1.3D-22, 1.4D-10, r^2= 1.6D+00 + 28 -0.547866 1 N d -2 60 -0.547866 2 N d -2 + 5 0.199185 1 N d -2 37 0.199185 2 N d -2 + + Vector 57 Occ=0.000000D+00 E= 2.019504D+00 Symmetry=ag + MO Center= 1.0D-30, 6.2D-31, -7.0D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.814929 1 N d 2 59 0.814929 2 N d 2 - 32 -0.547865 1 N d 2 64 -0.547865 2 N d 2 - 9 0.199184 1 N d 2 41 0.199184 2 N d 2 - - Vector 58 Occ=0.000000D+00 E= 2.338961D+00 Symmetry=au - MO Center= 4.1D-12, 4.1D-12, -7.7D-11, r^2= 1.5D+00 + 32 -0.547866 1 N d 2 64 -0.547866 2 N d 2 + 9 0.199185 1 N d 2 41 0.199185 2 N d 2 + + Vector 58 Occ=0.000000D+00 E= 2.338964D+00 Symmetry=au + MO Center= 3.6D-17, 4.9D-17, 6.9D-14, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.915776 1 N d -2 55 -0.915776 2 N d -2 - 28 -0.836185 1 N d -2 60 0.836185 2 N d -2 - 5 0.476877 1 N d -2 37 -0.476877 2 N d -2 - - Vector 59 Occ=0.000000D+00 E= 2.338961D+00 Symmetry=b1u - MO Center= 2.3D-12, 2.3D-12, -1.3D-10, r^2= 1.5D+00 + 28 -0.836190 1 N d -2 60 0.836190 2 N d -2 + 5 0.476888 1 N d -2 37 -0.476888 2 N d -2 + + Vector 59 Occ=0.000000D+00 E= 2.338964D+00 Symmetry=b1u + MO Center= 1.2D-17, 5.1D-18, 6.9D-14, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.915776 1 N d 2 59 -0.915776 2 N d 2 - 32 -0.836186 1 N d 2 64 0.836186 2 N d 2 - 9 0.476878 1 N d 2 41 -0.476878 2 N d 2 - - Vector 60 Occ=0.000000D+00 E= 2.537762D+00 Symmetry=ag - MO Center= -1.5D-19, -1.5D-19, -1.9D-09, r^2= 1.3D+00 + 32 -0.836190 1 N d 2 64 0.836190 2 N d 2 + 9 0.476890 1 N d 2 41 -0.476890 2 N d 2 + + Vector 60 Occ=0.000000D+00 E= 2.537767D+00 Symmetry=ag + MO Center= -1.2D-28, 8.4D-29, 1.2D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.046117 1 N s 43 1.046117 2 N s - 19 0.808600 1 N pz 25 -0.810877 1 N d 0 - 51 -0.808601 2 N pz 57 -0.810877 2 N d 0 - 12 -0.602216 1 N s 44 -0.602216 2 N s - 10 0.550177 1 N s 42 0.550177 2 N s - - Vector 61 Occ=0.000000D+00 E= 2.765759D+00 Symmetry=b1u - MO Center= 1.3D-19, 1.3D-19, 1.1D-09, r^2= 3.2D+00 + 11 1.046084 1 N s 43 1.046084 2 N s + 19 0.808597 1 N pz 25 -0.810882 1 N d 0 + 51 -0.808597 2 N pz 57 -0.810882 2 N d 0 + 12 -0.602189 1 N s 44 -0.602189 2 N s + 10 0.550161 1 N s 42 0.550161 2 N s + + Vector 61 Occ=0.000000D+00 E= 2.765478D+00 Symmetry=b1u + MO Center= 2.6D-14, -7.4D-15, -5.7D-13, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 32.613539 1 N s 44 -32.613539 2 N s - 13 30.738994 1 N s 45 -30.738994 2 N s - 19 -17.679955 1 N pz 51 -17.679955 2 N pz - 22 -7.313507 1 N pz 54 -7.313507 2 N pz - 1 5.214953 1 N s 33 -5.214953 2 N s - - Vector 62 Occ=0.000000D+00 E= 2.823658D+00 Symmetry=b2g - MO Center= 1.3D-13, -3.4D-12, -9.6D-16, r^2= 1.7D+00 + 12 32.614457 1 N s 44 -32.614457 2 N s + 13 30.711692 1 N s 45 -30.711692 2 N s + 19 -17.679769 1 N pz 51 -17.679769 2 N pz + 22 -7.305928 1 N pz 54 -7.305928 2 N pz + 1 5.196672 1 N s 33 -5.196672 2 N s + + Vector 62 Occ=0.000000D+00 E= 2.823670D+00 Symmetry=b2g + MO Center= -2.6D-14, -4.5D-17, -2.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 3.112544 1 N px 52 -3.112544 2 N px - 31 -1.373678 1 N d 1 63 -1.373678 2 N d 1 - 26 1.203775 1 N d 1 58 1.203775 2 N d 1 - 8 1.074272 1 N d 1 17 -1.078608 1 N px - 40 1.074272 2 N d 1 49 1.078608 2 N px - - Vector 63 Occ=0.000000D+00 E= 2.823658D+00 Symmetry=b3g - MO Center= -3.4D-12, 1.8D-13, -1.6D-15, r^2= 1.7D+00 + 20 3.112466 1 N px 52 -3.112466 2 N px + 31 -1.373703 1 N d 1 63 -1.373703 2 N d 1 + 26 1.203776 1 N d 1 58 1.203776 2 N d 1 + 8 1.074294 1 N d 1 17 -1.078607 1 N px + 40 1.074294 2 N d 1 49 1.078607 2 N px + + Vector 63 Occ=0.000000D+00 E= 2.823670D+00 Symmetry=b3g + MO Center= -4.6D-17, 7.4D-15, -2.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 3.112544 1 N py 53 -3.112544 2 N py - 29 1.373678 1 N d -1 61 1.373678 2 N d -1 - 24 -1.203775 1 N d -1 56 -1.203775 2 N d -1 - 6 -1.074272 1 N d -1 18 -1.078608 1 N py - 38 -1.074272 2 N d -1 50 1.078608 2 N py - - Vector 64 Occ=0.000000D+00 E= 3.000383D+00 Symmetry=b1u - MO Center= -3.6D-28, -7.7D-28, 8.1D-10, r^2= 1.8D+00 + 21 3.112466 1 N py 53 -3.112466 2 N py + 29 1.373703 1 N d -1 61 1.373703 2 N d -1 + 24 -1.203776 1 N d -1 56 -1.203776 2 N d -1 + 6 -1.074294 1 N d -1 18 -1.078607 1 N py + 38 -1.074294 2 N d -1 50 1.078607 2 N py + + Vector 64 Occ=0.000000D+00 E= 3.000280D+00 Symmetry=b1u + MO Center= 1.4D-30, 2.3D-30, 4.4D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 25.294430 1 N s 45 -25.294430 2 N s - 1 13.205625 1 N s 33 -13.205625 2 N s - 12 8.585339 1 N s 44 -8.585339 2 N s - 22 -6.523157 1 N pz 54 -6.523157 2 N pz - 19 -5.170882 1 N pz 51 -5.170882 2 N pz - + 13 25.247955 1 N s 45 -25.247955 2 N s + 1 13.185716 1 N s 33 -13.185716 2 N s + 12 8.560302 1 N s 44 -8.560302 2 N s + 22 -6.511253 1 N pz 54 -6.511253 2 N pz + 19 -5.156745 1 N pz 51 -5.156745 2 N pz + center of mass -------------- @@ -1089,32 +1099,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30.116955926815 0.000000000000 0.000000000000 0.000000000000 30.116955926815 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -7.631629 -3.815814 -3.815814 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -7.631631 -3.815815 -3.815815 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.631629 -3.815814 -3.815814 0.000000 + 2 0 2 0 -7.631631 -3.815815 -3.815815 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.791168 -11.923172 -11.923172 15.055177 + 2 0 0 2 -8.791172 -11.923174 -11.923174 15.055177 + + +------------------------------------------------------------ +EAF file 0: "./n2_ncap.aoints.0" size=524288 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 1 6 0 0 0 + data(b): 5.24e+05 3.15e+06 0.00e+00 0.00e+00 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ - Parallel integral file used 13 records with 0 large values + Parallel integral file used 12 records with 0 large values NWChem TDDFT Module ------------------- - - + + General Information ------------------- No. of orbitals : 128 @@ -1129,14 +1151,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Use of symmetry is : off Symmetry adaption is : on Schwarz screening : 0.10D-08 - + XC Information -------------- NCAP Method XC Functional NCAP GGA Exchange Functional 1.00 Perdew 1981 Correlation Functional 1.00 local Perdew 1986 Correlation Functional 1.00 non-local - + TDDFT Information ----------------- Calculation type : TDDFT @@ -1152,35 +1174,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry restriction : off Algorithm : Optimal Davidson threshold : 0.10D-03 - + Memory Information ------------------ - Available GA space size is 157282304 doubles + Available GA space size is 209711104 doubles Available MA space size is 52426516 doubles Length of a trial vector is 399 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 11691874 doubles Estimated peak MA usage is 159000 doubles - + 15 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- 1 1 7 8 b2g -0.378 -0.070 8.371 2 1 7 9 b3g -0.378 -0.070 8.371 - 3 1 6 8 au -0.428 -0.070 9.727 - 4 1 5 8 b1u -0.428 -0.070 9.727 - 5 1 6 9 b1u -0.428 -0.070 9.727 - 6 1 5 9 au -0.428 -0.070 9.727 - 7 1 7 10 b1u -0.378 0.020 10.811 + 3 1 6 8 b1u -0.428 -0.070 9.727 + 4 1 5 8 au -0.428 -0.070 9.727 + 5 1 6 9 au -0.428 -0.070 9.727 + 6 1 5 9 b1u -0.428 -0.070 9.727 + 7 1 7 10 b1u -0.378 0.020 10.823 8 1 4 8 b3u -0.499 -0.070 11.677 9 1 4 9 b2u -0.499 -0.070 11.677 10 1 7 11 ag -0.378 0.052 11.680 - 11 1 6 10 b3g -0.428 0.020 12.167 - 12 1 5 10 b2g -0.428 0.020 12.167 - 13 1 7 12 b3u -0.378 0.079 12.430 - 14 1 7 13 b2u -0.378 0.079 12.430 - 15 1 7 14 ag -0.378 0.088 12.671 + 11 1 6 10 b2g -0.428 0.020 12.179 + 12 1 5 10 b3g -0.428 0.020 12.179 + 13 1 7 12 b3u -0.378 0.079 12.426 + 14 1 7 13 b2u -0.378 0.079 12.426 + 15 1 7 14 ag -0.378 0.089 12.709 -------------------------------------------------------- Entering Davidson iterations @@ -1188,259 +1210,390 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 15 1 0.69E+00 0.10+100 4.1 - 2 29 1 0.73E-01 0.19E+00 4.4 - 3 57 1 0.58E-01 0.32E-01 7.7 - 4 85 1 0.13E-01 0.33E-02 7.6 - 5 113 1 0.52E-02 0.75E-04 7.7 - 6 141 5 0.17E-02 0.12E-04 7.6 - 7 161 9 0.53E-03 0.67E-06 5.6 - 8 173 14 0.17E-03 0.37E-07 3.5 - 9 175 15 0.79E-04 0.35E-08 1.1 + 1 15 1 0.69E+00 0.10+100 4.4 + 2 29 1 0.74E-01 0.19E+00 4.2 + 3 57 1 0.65E-01 0.29E-01 8.0 + 4 85 1 0.14E-01 0.43E-02 8.1 + 5 113 1 0.73E-02 0.94E-04 8.1 + 6 141 5 0.21E-02 0.23E-04 8.0 + 7 161 14 0.64E-03 0.14E-05 5.8 + 8 163 14 0.22E-03 0.53E-07 0.9 + 9 165 15 0.10E-03 0.62E-08 0.9 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state ag -109.570924062248 a.u. - + + Ground state ag -109.570921437771 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.336040910 a.u. 9.1441 eV + Root 1 singlet b3g 0.336044666 a.u. 9.1442 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.14106 - Transition Moments YY -0.00000 YZ 1.46530 ZZ -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ -1.47201 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000004379 - Magnetic Dipole 0.0000070971 - Total Oscillator Strength 0.0000075350 - - Occ. 7 ag --- Virt. 8 b2g 0.09563 X - Occ. 7 ag --- Virt. 9 b3g -0.99340 X + Magnetic Dipole 0.0000070976 + Total Oscillator Strength 0.0000075355 + + sigma_e = 1.2681 Angstrom + sigma_h = 1.1403 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 1.7174 Angstrom + d_CD1 = 0.1279 Angstrom + d_CD2 = -1.2042 Angstrom + d_CD3 = 1.7174 Angstrom + Pearson C.C. = -0.0142 + + Occ. 7 ag --- Virt. 9 b3g 0.99800 X ---------------------------------------------------------------------------- - Root 2 singlet b2g 0.336040911 a.u. 9.1441 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -1.46530 - Transition Moments YY 0.00000 YZ -0.14106 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000004379 - Magnetic Dipole 0.0000070971 - Total Oscillator Strength 0.0000075350 - - Occ. 7 ag --- Virt. 8 b2g 0.99340 X - Occ. 7 ag --- Virt. 9 b3g 0.09563 X - ---------------------------------------------------------------------------- - Root 3 singlet au 0.357474542 a.u. 9.7274 eV + Root 2 singlet b2g 0.336044667 a.u. 9.1442 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 1.47200 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000004379 + Magnetic Dipole 0.0000070976 + Total Oscillator Strength 0.0000075354 + + sigma_e = 1.2681 Angstrom + sigma_h = 1.1403 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 1.7174 Angstrom + d_CD1 = 0.1279 Angstrom + d_CD2 = -1.2042 Angstrom + d_CD3 = 1.7174 Angstrom + Pearson C.C. = -0.0142 + + Occ. 7 ag --- Virt. 8 b2g -0.99800 X + ---------------------------------------------------------------------------- + Root 3 singlet au 0.357474793 a.u. 9.7274 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z -0.00000 Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000000000 - - Occ. 5 b3u --- Virt. 9 b3g 0.70711 X - Occ. 6 b2u --- Virt. 8 b2g -0.70711 X + + sigma_e = 1.1904 Angstrom + sigma_h = 0.9406 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 1.5172 Angstrom + d_CD1 = 0.2498 Angstrom + d_CD2 = -1.0655 Angstrom + d_CD3 = 1.5172 Angstrom + Pearson C.C. = -0.0000 + + Occ. 5 b2u --- Virt. 8 b2g -0.70711 X + Occ. 6 b3u --- Virt. 9 b3g 0.70711 X ---------------------------------------------------------------------------- - Root 4 singlet au 0.370678978 a.u. 10.0867 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000000000 - - Occ. 5 b3u --- Virt. 9 b3g 0.70696 X - Occ. 6 b2u --- Virt. 8 b2g 0.70696 X - ---------------------------------------------------------------------------- - Root 5 singlet b1u 0.370679282 a.u. 10.0867 eV + Root 4 singlet au 0.370677576 a.u. 10.0867 eV ---------------------------------------------------------------------------- Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000000000 - - Occ. 5 b3u --- Virt. 8 b2g -0.70696 X - Occ. 6 b2u --- Virt. 9 b3g 0.70696 X + + sigma_e = 1.2344 Angstrom + sigma_h = 0.9408 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 1.5538 Angstrom + d_CD1 = 0.2936 Angstrom + d_CD2 = -1.0876 Angstrom + d_CD3 = 1.5538 Angstrom + Pearson C.C. = -0.0024 + + Occ. 5 b2u --- Virt. 8 b2g -0.70696 X + Occ. 6 b3u --- Virt. 9 b3g -0.70696 X ---------------------------------------------------------------------------- - Root 6 singlet b1u 0.389528168 a.u. 10.5996 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.13408 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0046685066 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0046685066 - - Occ. 7 ag --- Virt. 10 b1u -0.99675 X - Occ. 7 ag --- Virt. 15 b1u 0.06507 X - ---------------------------------------------------------------------------- - Root 7 singlet ag 0.425447172 a.u. 11.5770 eV + Root 5 singlet b1u 0.370677716 a.u. 10.0867 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.76357 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.76357 YZ 0.00000 ZZ -1.09621 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000151 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000000151 - - Occ. 7 ag --- Virt. 11 ag 0.92829 X - Occ. 7 ag --- Virt. 14 ag 0.34956 X - Occ. 7 ag --- Virt. 18 ag -0.09955 X - ---------------------------------------------------------------------------- - Root 8 singlet ag 0.439585610 a.u. 11.9617 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.50176 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.50176 YZ 0.00000 ZZ 0.75933 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000002398 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0000002398 - - Occ. 7 ag --- Virt. 11 ag 0.34938 X - Occ. 7 ag --- Virt. 14 ag -0.93491 X - ---------------------------------------------------------------------------- - Root 9 singlet b3u 0.441429116 a.u. 12.0119 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.41623 Y 0.05671 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0519301945 - Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0519301945 - - Occ. 5 b3u --- Virt. 11 ag 0.18479 X - Occ. 7 ag --- Virt. 12 b3u 0.97136 X - Occ. 7 ag --- Virt. 13 b2u -0.13234 X - ---------------------------------------------------------------------------- - Root 10 singlet b2u 0.441429116 a.u. 12.0119 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.05671 Y -0.41623 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0519301946 + Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0519301946 - - Occ. 6 b2u --- Virt. 11 ag 0.18479 X - Occ. 7 ag --- Virt. 12 b3u 0.13234 X - Occ. 7 ag --- Virt. 13 b2u 0.97136 X + Total Oscillator Strength 0.0000000000 + + sigma_e = 1.2344 Angstrom + sigma_h = 0.9408 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 1.5538 Angstrom + d_CD1 = 0.2936 Angstrom + d_CD2 = -1.0876 Angstrom + d_CD3 = 1.5538 Angstrom + Pearson C.C. = -0.0024 + + Occ. 5 b2u --- Virt. 9 b3g 0.70696 X + Occ. 6 b3u --- Virt. 8 b2g -0.70696 X ---------------------------------------------------------------------------- - Root 11 singlet b3g 0.444294121 a.u. 12.0899 eV + Root 6 singlet b1u 0.389898926 a.u. 10.6097 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00635 - Transition Moments YY 0.00000 YZ -0.07031 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000023 - Magnetic Dipole 0.0000000015 - Total Oscillator Strength 0.0000000038 - - Occ. 5 b3u --- Virt. 10 b1u 0.08951 X - Occ. 6 b2u --- Virt. 10 b1u -0.99083 X - Occ. 7 ag --- Virt. 17 b3g 0.09647 X + Transition Moments X -0.00000 Y -0.00000 Z -0.13277 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0045821854 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0045821854 + + sigma_e = 6.8798 Angstrom + sigma_h = 1.1612 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 6.9860 Angstrom + d_CD1 = 5.7186 Angstrom + d_CD2 = -4.0205 Angstrom + d_CD3 = 6.9860 Angstrom + Pearson C.C. = -0.0078 + + Occ. 7 ag --- Virt. 10 b1u -0.99666 X + Occ. 7 ag --- Virt. 15 b1u 0.05834 X ---------------------------------------------------------------------------- - Root 12 singlet b2g 0.444294121 a.u. 12.0899 eV + Root 7 singlet ag 0.426298633 a.u. 11.6002 eV ---------------------------------------------------------------------------- Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.07031 - Transition Moments YY -0.00000 YZ -0.00635 ZZ 0.00000 + Transition Moments XX 0.82833 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.82833 YZ 0.00000 ZZ 0.98715 Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000023 - Magnetic Dipole 0.0000000015 - Total Oscillator Strength 0.0000000038 - - Occ. 5 b3u --- Virt. 10 b1u -0.99083 X - Occ. 6 b2u --- Virt. 10 b1u -0.08951 X - Occ. 7 ag --- Virt. 16 b2g 0.09647 X - ---------------------------------------------------------------------------- - Root 13 singlet b1u 0.454313975 a.u. 12.3625 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.84727 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.2174270468 - Electric Quadrupole 0.0000000000 + Electric Quadrupole 0.0000000035 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.2174270468 - - Occ. 4 b1u --- Virt. 11 ag 0.06956 X - Occ. 5 b3u --- Virt. 8 b2g 0.10392 X - Occ. 5 b3u --- Virt. 16 b2g 0.07573 X - Occ. 6 b2u --- Virt. 9 b3g 0.10392 X - Occ. 6 b2u --- Virt. 17 b3g 0.07573 X - Occ. 7 ag --- Virt. 10 b1u 0.06939 X - Occ. 7 ag --- Virt. 15 b1u 0.97506 X + Total Oscillator Strength 0.0000000035 + + sigma_e = 3.8545 Angstrom + sigma_h = 1.1584 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.0285 Angstrom + d_CD1 = 2.6961 Angstrom + d_CD2 = -2.5064 Angstrom + d_CD3 = 4.0285 Angstrom + Pearson C.C. = -0.0034 + + Occ. 7 ag --- Virt. 11 ag -0.96513 X + Occ. 7 ag --- Virt. 14 ag -0.22118 X + Occ. 7 ag --- Virt. 18 ag 0.11241 X ---------------------------------------------------------------------------- - Root 14 singlet b3u 0.471647190 a.u. 12.8342 eV + Root 8 singlet b2u 0.440430959 a.u. 11.9847 eV ---------------------------------------------------------------------------- - Transition Moments X -0.35223 Y -0.27471 Z -0.00000 + Transition Moments X 0.09658 Y 0.40410 Z -0.00000 Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0627378012 + Dipole Oscillator Strength 0.0506852550 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0627378012 - - Occ. 4 b1u --- Virt. 8 b2g 0.05568 X - Occ. 5 b3u --- Virt. 11 ag 0.77068 X - Occ. 6 b2u --- Virt. 11 ag 0.60107 X - Occ. 7 ag --- Virt. 12 b3u -0.14621 X - Occ. 7 ag --- Virt. 13 b2u -0.11403 X + Total Oscillator Strength 0.0506852550 + + sigma_e = 4.1646 Angstrom + sigma_h = 1.1529 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.2596 Angstrom + d_CD1 = 3.0117 Angstrom + d_CD2 = -2.6588 Angstrom + d_CD3 = 4.2596 Angstrom + Pearson C.C. = 0.0551 + + Occ. 5 b2u --- Virt. 11 ag -0.19241 X + Occ. 7 ag --- Virt. 12 b3u -0.22723 X + Occ. 7 ag --- Virt. 13 b2u -0.95068 X + Occ. 7 ag --- Virt. 20 b2u 0.05144 X ---------------------------------------------------------------------------- - Root 15 singlet b2u 0.471647190 a.u. 12.8342 eV + Root 9 singlet b3u 0.440430959 a.u. 11.9847 eV ---------------------------------------------------------------------------- - Transition Moments X -0.27471 Y 0.35223 Z 0.00000 + Transition Moments X -0.40410 Y 0.09658 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0506852550 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0506852550 + + sigma_e = 4.1646 Angstrom + sigma_h = 1.1529 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.2596 Angstrom + d_CD1 = 3.0117 Angstrom + d_CD2 = -2.6588 Angstrom + d_CD3 = 4.2596 Angstrom + Pearson C.C. = 0.0551 + + Occ. 6 b3u --- Virt. 11 ag 0.19241 X + Occ. 7 ag --- Virt. 12 b3u 0.95068 X + Occ. 7 ag --- Virt. 13 b2u -0.22723 X + Occ. 7 ag --- Virt. 19 b3u -0.05144 X + ---------------------------------------------------------------------------- + Root 10 singlet ag 0.443242411 a.u. 12.0612 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.39084 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.39084 YZ -0.00000 ZZ -0.93370 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000002712 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000002712 + + sigma_e = 5.3433 Angstrom + sigma_h = 1.1605 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 5.5267 Angstrom + d_CD1 = 4.1828 Angstrom + d_CD2 = -3.2519 Angstrom + d_CD3 = 5.5267 Angstrom + Pearson C.C. = -0.0521 + + Occ. 7 ag --- Virt. 11 ag -0.22323 X + Occ. 7 ag --- Virt. 14 ag 0.97292 X + ---------------------------------------------------------------------------- + Root 11 singlet b3g 0.444661280 a.u. 12.0999 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z -0.00000 Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0627378015 + Transition Moments YY -0.00000 YZ 0.07660 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000027 + Magnetic Dipole 0.0000000016 + Total Oscillator Strength 0.0000000044 + + sigma_e = 6.9255 Angstrom + sigma_h = 0.9445 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 6.9753 Angstrom + d_CD1 = 5.9810 Angstrom + d_CD2 = -3.9350 Angstrom + d_CD3 = 6.9753 Angstrom + Pearson C.C. = 0.0153 + + Occ. 5 b2u --- Virt. 10 b1u 0.99277 X + Occ. 7 ag --- Virt. 16 b3g -0.11479 X + ---------------------------------------------------------------------------- + Root 12 singlet b2g 0.444661280 a.u. 12.0999 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.07660 + Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000027 + Magnetic Dipole 0.0000000016 + Total Oscillator Strength 0.0000000044 + + sigma_e = 6.9255 Angstrom + sigma_h = 0.9445 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 6.9753 Angstrom + d_CD1 = 5.9810 Angstrom + d_CD2 = -3.9350 Angstrom + d_CD3 = 6.9753 Angstrom + Pearson C.C. = 0.0153 + + Occ. 6 b3u --- Virt. 10 b1u -0.99277 X + Occ. 7 ag --- Virt. 17 b2g 0.11479 X + ---------------------------------------------------------------------------- + Root 13 singlet b1u 0.455706625 a.u. 12.4004 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.86324 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.2263876223 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0627378015 - - Occ. 4 b1u --- Virt. 9 b3g -0.05568 X - Occ. 5 b3u --- Virt. 11 ag 0.60107 X - Occ. 6 b2u --- Virt. 11 ag -0.77068 X - Occ. 7 ag --- Virt. 12 b3u -0.11403 X - Occ. 7 ag --- Virt. 13 b2u 0.14621 X - + Total Oscillator Strength 0.2263876223 + + sigma_e = 3.7002 Angstrom + sigma_h = 1.1535 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 3.7642 Angstrom + d_CD1 = 2.5467 Angstrom + d_CD2 = -2.4268 Angstrom + d_CD3 = 3.7642 Angstrom + Pearson C.C. = 0.0999 + + Occ. 4 b1u --- Virt. 11 ag 0.07276 X + Occ. 5 b2u --- Virt. 9 b3g 0.10788 X + Occ. 5 b2u --- Virt. 16 b3g 0.08279 X + Occ. 6 b3u --- Virt. 8 b2g 0.10788 X + Occ. 6 b3u --- Virt. 17 b2g 0.08279 X + Occ. 7 ag --- Virt. 10 b1u 0.06411 X + Occ. 7 ag --- Virt. 15 b1u 0.97378 X + ---------------------------------------------------------------------------- + Root 14 singlet b3u 0.471528290 a.u. 12.8309 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.43761 Y -0.00025 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0601989883 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0601989883 + + sigma_e = 3.4576 Angstrom + sigma_h = 0.9508 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 3.6329 Angstrom + d_CD1 = 2.5068 Angstrom + d_CD2 = -2.2042 Angstrom + d_CD3 = 3.6329 Angstrom + Pearson C.C. = -0.0515 + + Occ. 4 b1u --- Virt. 8 b2g -0.07036 X + Occ. 6 b3u --- Virt. 11 ag -0.97517 X + Occ. 6 b3u --- Virt. 18 ag 0.05166 X + Occ. 7 ag --- Virt. 12 b3u 0.19734 X + ---------------------------------------------------------------------------- + Root 15 singlet b2u 0.471528290 a.u. 12.8309 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00025 Y 0.43761 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0601989883 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0601989883 + + sigma_e = 3.4576 Angstrom + sigma_h = 0.9508 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 3.6329 Angstrom + d_CD1 = 2.5068 Angstrom + d_CD2 = -2.2042 Angstrom + d_CD3 = 3.6329 Angstrom + Pearson C.C. = -0.0515 + + Occ. 4 b1u --- Virt. 9 b3g -0.07036 X + Occ. 5 b2u --- Virt. 11 ag -0.97517 X + Occ. 5 b2u --- Virt. 18 ag 0.05166 X + Occ. 7 ag --- Virt. 13 b2u 0.19734 X + Target root = 1 Target symmetry = none - Ground state energy = -109.570924062248 - Excitation energy = 0.336040910285 - Excited state energy = -109.234883151963 - - stored tddft:energy -109.23488315196286 - + Ground state energy = -109.570921437771 + Excitation energy = 0.336044666376 + Excited state energy = -109.234876771395 + + stored tddft:energy -109.234876771395 + 15 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- 1 1 7 8 b2g -0.378 -0.070 8.371 2 1 7 9 b3g -0.378 -0.070 8.371 - 3 1 6 8 au -0.428 -0.070 9.727 - 4 1 5 8 b1u -0.428 -0.070 9.727 - 5 1 6 9 b1u -0.428 -0.070 9.727 - 6 1 5 9 au -0.428 -0.070 9.727 - 7 1 7 10 b1u -0.378 0.020 10.811 + 3 1 6 8 b1u -0.428 -0.070 9.727 + 4 1 5 8 au -0.428 -0.070 9.727 + 5 1 6 9 au -0.428 -0.070 9.727 + 6 1 5 9 b1u -0.428 -0.070 9.727 + 7 1 7 10 b1u -0.378 0.020 10.823 8 1 4 8 b3u -0.499 -0.070 11.677 9 1 4 9 b2u -0.499 -0.070 11.677 10 1 7 11 ag -0.378 0.052 11.680 - 11 1 6 10 b3g -0.428 0.020 12.167 - 12 1 5 10 b2g -0.428 0.020 12.167 - 13 1 7 12 b3u -0.378 0.079 12.430 - 14 1 7 13 b2u -0.378 0.079 12.430 - 15 1 7 14 ag -0.378 0.088 12.671 + 11 1 6 10 b2g -0.428 0.020 12.179 + 12 1 5 10 b3g -0.428 0.020 12.179 + 13 1 7 12 b3u -0.378 0.079 12.426 + 14 1 7 13 b2u -0.378 0.079 12.426 + 15 1 7 14 ag -0.378 0.089 12.709 -------------------------------------------------------- Entering Davidson iterations @@ -1448,167 +1601,164 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 15 1 0.13E+00 0.10+100 4.1 - 2 29 1 0.26E-01 0.66E-02 3.8 - 3 57 1 0.73E-02 0.29E-03 7.6 - 4 85 1 0.25E-02 0.24E-04 7.6 - 5 113 1 0.11E-02 0.21E-05 7.4 - 6 141 6 0.51E-03 0.27E-06 7.7 - 7 159 13 0.11E-03 0.40E-07 5.0 - 8 163 15 0.67E-04 0.14E-08 1.5 + 1 15 1 0.13E+00 0.10+100 4.4 + 2 29 1 0.26E-01 0.66E-02 4.1 + 3 57 1 0.71E-02 0.29E-03 8.0 + 4 85 1 0.27E-02 0.23E-04 8.0 + 5 113 1 0.11E-02 0.25E-05 8.1 + 6 141 6 0.57E-03 0.24E-06 8.0 + 7 159 13 0.14E-03 0.43E-07 5.2 + 8 163 15 0.82E-04 0.21E-08 1.4 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state ag -109.570924062248 a.u. - + + Ground state ag -109.570921437771 a.u. + ---------------------------------------------------------------------------- - Root 1 triplet b2g 0.277219755 a.u. 7.5435 eV + Root 1 triplet b3g 0.277221156 a.u. 7.5436 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 ag --- Virt. 8 b2g -0.99404 X - Occ. 7 ag --- Virt. 8 b2g -0.05171 Y - Occ. 7 ag --- Virt. 9 b3g 0.11614 X + + Occ. 7 ag --- Virt. 9 b3g 1.00080 X + Occ. 7 ag --- Virt. 9 b3g 0.05206 Y ---------------------------------------------------------------------------- - Root 2 triplet b3g 0.277219755 a.u. 7.5435 eV + Root 2 triplet b2g 0.277221156 a.u. 7.5436 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 ag --- Virt. 8 b2g 0.11614 X - Occ. 7 ag --- Virt. 9 b3g 0.99404 X - Occ. 7 ag --- Virt. 9 b3g 0.05171 Y + + Occ. 7 ag --- Virt. 8 b2g 1.00080 X + Occ. 7 ag --- Virt. 8 b2g 0.05206 Y ---------------------------------------------------------------------------- - Root 3 triplet b1u 0.284456613 a.u. 7.7405 eV + Root 3 triplet b1u 0.284456227 a.u. 7.7405 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b3u --- Virt. 8 b2g -0.70939 X - Occ. 5 b3u --- Virt. 8 b2g -0.08069 Y - Occ. 6 b2u --- Virt. 9 b3g -0.70939 X - Occ. 6 b2u --- Virt. 9 b3g -0.08069 Y + + Occ. 5 b2u --- Virt. 9 b3g 0.70940 X + Occ. 5 b2u --- Virt. 9 b3g 0.08069 Y + Occ. 6 b3u --- Virt. 8 b2g 0.70940 X + Occ. 6 b3u --- Virt. 8 b2g 0.08069 Y ---------------------------------------------------------------------------- - Root 4 triplet au 0.310006218 a.u. 8.4357 eV + Root 4 triplet au 0.310006068 a.u. 8.4357 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b3u --- Virt. 9 b3g -0.70775 X - Occ. 5 b3u --- Virt. 9 b3g -0.05033 Y - Occ. 6 b2u --- Virt. 8 b2g -0.70775 X - Occ. 6 b2u --- Virt. 8 b2g -0.05033 Y + + Occ. 5 b2u --- Virt. 8 b2g -0.70775 X + Occ. 5 b2u --- Virt. 8 b2g -0.05033 Y + Occ. 6 b3u --- Virt. 9 b3g -0.70775 X + Occ. 6 b3u --- Virt. 9 b3g -0.05033 Y ---------------------------------------------------------------------------- - Root 5 triplet b1u 0.310006223 a.u. 8.4357 eV + Root 5 triplet b1u 0.310006079 a.u. 8.4357 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b3u --- Virt. 8 b2g 0.70775 X - Occ. 5 b3u --- Virt. 8 b2g 0.05033 Y - Occ. 6 b2u --- Virt. 9 b3g -0.70775 X - Occ. 6 b2u --- Virt. 9 b3g -0.05033 Y + + Occ. 5 b2u --- Virt. 9 b3g 0.70775 X + Occ. 5 b2u --- Virt. 9 b3g 0.05033 Y + Occ. 6 b3u --- Virt. 8 b2g -0.70775 X + Occ. 6 b3u --- Virt. 8 b2g -0.05033 Y ---------------------------------------------------------------------------- - Root 6 triplet au 0.357474542 a.u. 9.7274 eV + Root 6 triplet au 0.357474793 a.u. 9.7274 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b3u --- Virt. 9 b3g 0.70711 X - Occ. 6 b2u --- Virt. 8 b2g -0.70711 X + + Occ. 5 b2u --- Virt. 8 b2g -0.70711 X + Occ. 6 b3u --- Virt. 9 b3g 0.70711 X ---------------------------------------------------------------------------- - Root 7 triplet b1u 0.390007892 a.u. 10.6127 eV + Root 7 triplet b1u 0.390057382 a.u. 10.6140 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 ag --- Virt. 10 b1u -0.99708 X - Occ. 7 ag --- Virt. 15 b1u 0.06310 X + + Occ. 7 ag --- Virt. 10 b1u -0.99664 X + Occ. 7 ag --- Virt. 15 b1u 0.05990 X ---------------------------------------------------------------------------- - Root 8 triplet b3u 0.391078196 a.u. 10.6418 eV + Root 8 triplet b3u 0.391077100 a.u. 10.6418 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 b1u --- Virt. 8 b2g -0.99619 X - Occ. 5 b3u --- Virt. 11 ag 0.06926 X + + Occ. 4 b1u --- Virt. 8 b2g 0.99627 X + Occ. 6 b3u --- Virt. 11 ag -0.06952 X ---------------------------------------------------------------------------- - Root 9 triplet b2u 0.391078196 a.u. 10.6418 eV + Root 9 triplet b2u 0.391077100 a.u. 10.6418 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 b1u --- Virt. 9 b3g 0.99619 X - Occ. 6 b2u --- Virt. 11 ag -0.06926 X + + Occ. 4 b1u --- Virt. 9 b3g -0.99627 X + Occ. 5 b2u --- Virt. 11 ag 0.06952 X ---------------------------------------------------------------------------- - Root 10 triplet ag 0.413983341 a.u. 11.2651 eV + Root 10 triplet ag 0.414066551 a.u. 11.2673 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b3u --- Virt. 12 b3u -0.06535 X - Occ. 6 b2u --- Virt. 13 b2u -0.06535 X - Occ. 7 ag --- Virt. 11 ag -0.98453 X - Occ. 7 ag --- Virt. 14 ag -0.14175 X + + Occ. 5 b2u --- Virt. 13 b2u 0.07485 X + Occ. 6 b3u --- Virt. 12 b3u 0.07485 X + Occ. 7 ag --- Virt. 11 ag 0.98678 X + Occ. 7 ag --- Virt. 14 ag 0.11519 X ---------------------------------------------------------------------------- - Root 11 triplet ag 0.440600627 a.u. 11.9894 eV + Root 11 triplet b2u 0.440124591 a.u. 11.9764 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 ag --- Virt. 11 ag 0.13969 X - Occ. 7 ag --- Virt. 14 ag -0.98829 X + + Occ. 5 b2u --- Virt. 11 ag 0.21931 X + Occ. 7 ag --- Virt. 13 b2u 0.97224 X ---------------------------------------------------------------------------- - Root 12 triplet b3u 0.441138685 a.u. 12.0040 eV + Root 12 triplet b3u 0.440124591 a.u. 11.9764 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b3u --- Virt. 11 ag 0.20188 X - Occ. 7 ag --- Virt. 12 b3u 0.94715 X - Occ. 7 ag --- Virt. 13 b2u -0.23304 X + + Occ. 6 b3u --- Virt. 11 ag -0.21931 X + Occ. 7 ag --- Virt. 12 b3u -0.97224 X ---------------------------------------------------------------------------- - Root 13 triplet b2u 0.441138685 a.u. 12.0040 eV + Root 13 triplet ag 0.443110304 a.u. 12.0576 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 6 b2u --- Virt. 11 ag -0.20188 X - Occ. 7 ag --- Virt. 12 b3u -0.23304 X - Occ. 7 ag --- Virt. 13 b2u -0.94715 X + + Occ. 4 b1u --- Virt. 10 b1u 0.05497 X + Occ. 7 ag --- Virt. 11 ag -0.11533 X + Occ. 7 ag --- Virt. 14 ag 0.99077 X ---------------------------------------------------------------------------- - Root 14 triplet b3g 0.444325363 a.u. 12.0907 eV + Root 14 triplet b2g 0.444617369 a.u. 12.0987 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 6 b2u --- Virt. 10 b1u -0.99510 X - Occ. 7 ag --- Virt. 17 b3g 0.09375 X + + Occ. 6 b3u --- Virt. 10 b1u -0.99217 X + Occ. 7 ag --- Virt. 17 b2g 0.11971 X ---------------------------------------------------------------------------- - Root 15 triplet b2g 0.444325363 a.u. 12.0907 eV + Root 15 triplet b3g 0.444617369 a.u. 12.0987 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b3u --- Virt. 10 b1u 0.99510 X - Occ. 7 ag --- Virt. 16 b2g -0.09375 X - + + Occ. 5 b2u --- Virt. 10 b1u -0.99217 X + Occ. 7 ag --- Virt. 16 b3g 0.11971 X + Target root = 1 Target symmetry = none - Ground state energy = -109.570924062248 - Excitation energy = 0.277219755487 - Excited state energy = -109.293704306761 - - stored tddft:energy -109.29370430676080 - - Task times cpu: 97.4s wall: 97.4s - + Ground state energy = -109.570921437771 + Excitation energy = 0.277221156429 + Excited state energy = -109.293700281342 + + stored tddft:energy -109.293700281342 + Task times cpu: 113.0s wall: 113.0s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1622,18 +1772,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 22 53 + maximum number of blocks 22 60 current total bytes 0 0 - maximum total bytes 4244992 22512392 - maximum total K-bytes 4245 22513 - maximum total M-bytes 5 23 - - + maximum total bytes 3524080 22512392 + maximum total K-bytes 3525 22513 + maximum total M-bytes 4 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -1659,27 +1809,28 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, - A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, - K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, - M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, - D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 97.5s wall: 97.5s + Total times cpu: 113.4s wall: 113.4s diff --git a/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out b/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out index 50bca86435..dd0b24e5ea 100644 --- a/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out +++ b/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out @@ -1,6 +1,6 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw NWChem w/ OpenMP: maximum threads = 1 - + ============================== echo of input deck ============================== @@ -8,7 +8,8 @@ echo start w_dim_s22 #S22 geometry http://www.begdb.org/index.php?action=oneMolecule&state=show&id=82 #DOI:10.1021/ct300715s Supp. inform. Table S7 -# +#627.5*(152.887640305943-76.439682992521-76.4399284507)=5.04 + geometry dimer O -1.551007 -0.114520 0.000000 H -1.934259 0.762503 0.000000 @@ -42,27 +43,24 @@ end dft xc wb97x-d3 -# convergence energy 1d-9 noprint "final vectors analysis" multipole end set geometry dimer -dft -vectors input atomic -end + +dft;vectors input atomic;end task dft set geometry w1@dimg_b -dft -vectors input atomic -end +dft;vectors input atomic;end task dft set geometry w2@dimg_b +dft;vectors input atomic;end task dft ================================================================================ @@ -70,26 +68,26 @@ task dft - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -102,25 +100,24 @@ task dft Energy Sciences, and the Office of Advanced Scientific Computing. - NPNPNP 3 Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Wed Jun 9 14:05:00 2021 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Tue Jan 27 00:47:49 2026 - compiled = Wed_Jun_09_13:58:46_2021 - source = /Users/edo/nwchem/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-2549-g9f062ecb1 - ga revision = v5.7.2-396-gda7a53ff - use scalapack = F - input = /Users/edo/nwchem/nwchem/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw prefix = w_dim_s22. data base = ./w_dim_s22.db status = startup - nproc = 3 + nproc = 4 time left = -1s @@ -128,27 +125,27 @@ task dft Memory information ------------------ - heap = 48716013 doubles = 371.7 Mbytes - stack = 48716011 doubles = 371.7 Mbytes - global = 27837724 doubles = 212.4 Mbytes (distinct from heap & stack) - total = 125269748 doubles = 955.7 Mbytes + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "dimer" by 1.889725989 (inverse scale = 0.529177249) @@ -159,19 +156,19 @@ task dft auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 + cluster 1: 1 2 3 + cluster 2: 4 5 6 Connecting clusters 1 2 via atoms 3 4 r = 1.95 autoz: regenerating connections with new bonds - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "dimer" -> "" ---------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06693304 1.51516876 0.00000000 @@ -180,13 +177,13 @@ task dft 4 O 8.0000 0.06473816 -1.39227032 0.00000000 5 H 1.0000 -0.43092185 -1.70611763 -0.75856100 6 H 1.0000 -0.43092185 -1.70611763 0.75856100 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 36.6628506524 @@ -195,26 +192,26 @@ task dft X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95711 @@ -230,8 +227,8 @@ task dft 11 Torsion 1 3 4 5 56.77574 12 Torsion 1 3 4 6 -56.77574 13 Torsion 2 1 3 4 180.00000 - - + + XYZ format geometry ------------------- 6 @@ -242,7 +239,7 @@ task dft O 0.06473816 -1.39227032 0.00000000 H -0.43092185 -1.70611763 -0.75856100 H -0.43092185 -1.70611763 0.75856100 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -281,19 +278,19 @@ task dft auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 + cluster 1: 1 2 3 + cluster 2: 4 5 6 Connecting clusters 1 2 via atoms 3 4 r = 1.95 autoz: regenerating connections with new bonds - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "w1@dimg_b" -> " " ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.10727929 -0.04872150 0.00000000 @@ -302,13 +299,13 @@ task dft 4 bqO 0.0000 0.34064112 2.82702303 0.00000000 5 bqH 0.0000 -0.11784063 3.19304689 -0.75856100 6 bqH 0.0000 -0.11784063 3.19304689 0.75856100 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1638308457 @@ -316,27 +313,27 @@ task dft ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + -0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95711 @@ -352,8 +349,8 @@ task dft 11 Torsion 1 3 4 5 -56.77574 12 Torsion 1 3 4 6 56.77574 13 Torsion 2 1 3 4 180.00000 - - + + XYZ format geometry ------------------- 6 @@ -364,7 +361,7 @@ task dft bqO 0.34064112 2.82702303 0.00000000 bqH -0.11784063 3.19304689 -0.75856100 bqH -0.11784063 3.19304689 0.75856100 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -427,19 +424,19 @@ task dft auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 + cluster 1: 1 2 3 + cluster 2: 4 5 6 Connecting clusters 1 2 via atoms 3 4 r = 1.95 autoz: regenerating connections with new bonds - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "w2@dimg_b" -> " " ----------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 bqO 0.0000 -0.47083928 -2.93283275 0.00000000 @@ -448,13 +445,13 @@ task dft 4 O 8.0000 0.08877481 -0.07672152 0.00000000 5 H 1.0000 -0.35509926 0.30688607 -0.75856100 6 H 1.0000 -0.35509926 0.30688607 0.75856100 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1780396058 @@ -463,26 +460,26 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95711 @@ -498,8 +495,8 @@ task dft 11 Torsion 1 3 4 5 -56.77574 12 Torsion 1 3 4 6 56.77574 13 Torsion 2 1 3 4 180.00000 - - + + XYZ format geometry ------------------- 6 @@ -510,7 +507,7 @@ task dft O 0.08877481 -0.07672152 0.00000000 H -0.35509926 0.30688607 -0.75856100 H -0.35509926 0.30688607 0.75856100 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -575,11 +572,11 @@ task dft * 6-311++g(3df,3pd) on all atoms - + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- bqH @@ -589,21 +586,21 @@ task dft 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + 4 S 3.60000000E-02 1.000000 - + 5 P 3.00000000E+00 1.000000 - + 6 P 7.50000000E-01 1.000000 - + 7 P 1.87500000E-01 1.000000 - + 8 D 1.00000000E+00 1.000000 - + bqO --- Exponent Coefficients @@ -614,35 +611,35 @@ task dft 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 - + 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 - + 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 - + 4 S 9.05661000E-01 1.000000 - + 5 P 9.05661000E-01 1.000000 - + 6 S 2.55611000E-01 1.000000 - + 7 P 2.55611000E-01 1.000000 - + 8 S 8.45000000E-02 1.000000 - + 9 P 8.45000000E-02 1.000000 - + 10 D 5.16000000E+00 1.000000 - + 11 D 1.29200000E+00 1.000000 - + 12 D 3.22500000E-01 1.000000 - + 13 F 1.40000000E+00 1.000000 - + O (Oxygen) ---------- Exponent Coefficients @@ -653,35 +650,35 @@ task dft 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 - + 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 - + 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 - + 4 S 9.05661000E-01 1.000000 - + 5 P 9.05661000E-01 1.000000 - + 6 S 2.55611000E-01 1.000000 - + 7 P 2.55611000E-01 1.000000 - + 8 S 8.45000000E-02 1.000000 - + 9 P 8.45000000E-02 1.000000 - + 10 D 5.16000000E+00 1.000000 - + 11 D 1.29200000E+00 1.000000 - + 12 D 3.22500000E-01 1.000000 - + 13 F 1.40000000E+00 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -689,21 +686,21 @@ task dft 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + 4 S 3.60000000E-02 1.000000 - + 5 P 3.00000000E+00 1.000000 - + 6 P 7.50000000E-01 1.000000 - + 7 P 1.87500000E-01 1.000000 - + 8 D 1.00000000E+00 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -730,13 +727,13 @@ task dft Symmetry analysis of basis -------------------------- - + a' 96 a" 54 - + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -748,28 +745,28 @@ task dft Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 150 number of shells: 58 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97x-d3 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97x-d3 Exchange Functional 1.000 wb97x-d3 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.20 Beta : 0.80 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -782,7 +779,7 @@ task dft Grid pruning is: on Number of quadrature shells: 233 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -795,9 +792,9 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -816,12 +813,12 @@ task dft sr8 scale factor : 1.094000000000 vdW contrib : -0.000530605768 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -151.55484409 - + Non-variational initial energy ------------------------------ @@ -830,68 +827,69 @@ task dft 2-e energy = 91.395761 HOMO = -0.481725 LUMO = 0.006239 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a" 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a' 18 a" 19 a' 20 a" - - Time after variat. SCF: 0.5 - Time prior to 1st pass: 0.6 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 + Local filesystem for scratch_dir Grid_pts file = ./w_dim_s22.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 14 Max. recs in file = 337750284 + Max. records in memory = 11 Max. recs in file = 3148626 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 29.16 29156205 - Stack Space remaining (MW): 48.72 48715068 + Heap Space remaining (MW): 26.08 26077824 + Stack Space remaining (MW): 26.21 26213452 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8175842204 -1.89D+02 4.05D-03 7.89D-01 6.1 - d= 0,ls=0.0,diis 2 -152.8447542231 -2.72D-02 1.77D-03 5.49D-01 11.8 - d= 0,ls=0.0,diis 3 -152.8863763826 -4.16D-02 3.70D-04 1.63D-02 17.8 - d= 0,ls=0.0,diis 4 -152.8876200218 -1.24D-03 7.23D-05 1.72D-04 23.8 - d= 0,ls=0.0,diis 5 -152.8876376722 -1.77D-05 2.82D-05 1.98D-05 29.8 + d= 0,ls=0.0,diis 1 -152.8175805445 -1.89D+02 4.05D-03 7.89D-01 2.7 + d= 0,ls=0.0,diis 2 -152.8447484792 -2.72D-02 1.77D-03 5.49D-01 5.1 + d= 0,ls=0.0,diis 3 -152.8863695696 -4.16D-02 3.70D-04 1.63D-02 7.7 + d= 0,ls=0.0,diis 4 -152.8876132400 -1.24D-03 7.22D-05 1.72D-04 10.2 + d= 0,ls=0.0,diis 5 -152.8876308920 -1.77D-05 2.81D-05 1.98D-05 12.7 Resetting Diis - d= 0,ls=0.0,diis 6 -152.8876396126 -1.94D-06 1.31D-05 6.62D-06 36.0 - d= 0,ls=0.0,diis 7 -152.8876403059 -6.93D-07 2.94D-06 6.27D-08 42.2 + d= 0,ls=0.0,diis 6 -152.8876328350 -1.94D-06 1.31D-05 6.62D-06 15.3 + d= 0,ls=0.0,diis 7 -152.8876335291 -6.94D-07 2.93D-06 6.27D-08 17.8 - Total DFT energy = -152.887640305943 - One electron energy = -282.680027430384 - Coulomb energy = 111.771689313953 - Exchange-Corr. energy = -18.641622236194 + Total DFT energy = -152.887633529072 + One electron energy = -282.680052421629 + Coulomb energy = 111.771723272131 + Exchange-Corr. energy = -18.641624426257 Nuclear repulsion energy = 36.662850652450 Dispersion correction = -0.000530605768 - Numeric. integr. density = 20.000006346784 - - Total iterative time = 41.6s + Numeric. integr. density = 19.999996948124 + Total iterative time = 17.4s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -903,18 +901,18 @@ task dft 0.000000000000 8.417755587399 0.000000000000 0.000000000000 0.000000000000 280.691704373237 - Task times cpu: 42.1s wall: 42.1s - - + Task times cpu: 17.6s wall: 17.6s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -929,13 +927,13 @@ task dft Symmetry analysis of basis -------------------------- - + a' 96 a" 54 - + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -947,28 +945,28 @@ task dft Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 150 number of shells: 58 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97x-d3 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97x-d3 Exchange Functional 1.000 wb97x-d3 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.20 Beta : 0.80 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -983,7 +981,7 @@ task dft Grid pruning is: on Number of quadrature shells: 233 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -996,9 +994,9 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1017,12 +1015,12 @@ task dft sr8 scale factor : 1.094000000000 vdW contrib : -0.000001279146 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.77742205 - + Non-variational initial energy ------------------------------ @@ -1031,65 +1029,66 @@ task dft 2-e energy = 36.560991 HOMO = -0.481697 LUMO = 0.013650 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a" 9 a' 10 a' 11 a' 12 a' 13 a" 14 a' 15 a' - - Time after variat. SCF: 42.5 - Time prior to 1st pass: 42.5 + + Time after variat. SCF: 18.0 + Time prior to 1st pass: 18.0 + Local filesystem for scratch_dir Grid_pts file = ./w_dim_s22.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 14 Max. recs in file = 337750284 + Max. records in memory = 11 Max. recs in file = 3148616 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 29.16 29155693 - Stack Space remaining (MW): 48.72 48715068 + Heap Space remaining (MW): 26.08 26077576 + Stack Space remaining (MW): 26.21 26213452 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4006233488 -8.56D+01 3.24D-03 4.28D-01 47.6 - d= 0,ls=0.0,diis 2 -76.4135698492 -1.29D-02 1.43D-03 3.29D-01 52.7 - d= 0,ls=0.0,diis 3 -76.4390448247 -2.55D-02 2.96D-04 8.26D-03 58.4 - d= 0,ls=0.0,diis 4 -76.4396725238 -6.28D-04 5.65D-05 9.19D-05 64.1 - d= 0,ls=0.0,diis 5 -76.4396823097 -9.79D-06 2.57D-05 2.13D-06 69.8 - d= 0,ls=0.0,diis 6 -76.4396829925 -6.83D-07 5.04D-06 8.08D-08 75.6 + d= 0,ls=0.0,diis 1 -76.4006210237 -8.56D+01 3.24D-03 4.28D-01 20.0 + d= 0,ls=0.0,diis 2 -76.4135673071 -1.29D-02 1.43D-03 3.29D-01 22.1 + d= 0,ls=0.0,diis 3 -76.4390425655 -2.55D-02 2.96D-04 8.26D-03 24.4 + d= 0,ls=0.0,diis 4 -76.4396702288 -6.28D-04 5.65D-05 9.19D-05 26.7 + d= 0,ls=0.0,diis 5 -76.4396800146 -9.79D-06 2.56D-05 2.13D-06 29.1 + d= 0,ls=0.0,diis 6 -76.4396806975 -6.83D-07 5.04D-06 8.08D-08 31.4 - Total DFT energy = -76.439682992521 - One electron energy = -123.003443405437 - Coulomb energy = 46.713717755944 - Exchange-Corr. energy = -9.313786909628 + Total DFT energy = -76.439680697464 + One electron energy = -123.003438043882 + Coulomb energy = 46.713712003687 + Exchange-Corr. energy = -9.313784223869 Nuclear repulsion energy = 9.163830845746 Dispersion correction = -0.000001279146 - Numeric. integr. density = 10.000003070304 - - Total iterative time = 33.1s + Numeric. integr. density = 9.999998930556 + Total iterative time = 13.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 4.0 4.0 a" 1.0 1.0 - + center of mass -------------- @@ -1101,18 +1100,18 @@ task dft 0.704291596138 2.524921140344 0.000000000000 0.000000000000 0.000000000000 6.361223139467 - Task times cpu: 33.4s wall: 33.4s - - + Task times cpu: 13.6s wall: 13.6s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1127,13 +1126,13 @@ task dft Symmetry analysis of basis -------------------------- - + a' 96 a" 54 - + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1145,28 +1144,28 @@ task dft Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 150 number of shells: 58 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97x-d3 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97x-d3 Exchange Functional 1.000 wb97x-d3 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.20 Beta : 0.80 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -1181,7 +1180,7 @@ task dft Grid pruning is: on Number of quadrature shells: 233 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1194,9 +1193,9 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1215,76 +1214,80 @@ task dft sr8 scale factor : 1.094000000000 vdW contrib : -0.000001276465 + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.77742205 + + Non-variational initial energy + ------------------------------ - Loading old vectors from job with title : - - - - + Total energy = -75.936629 + 1-e energy = -121.681313 + 2-e energy = 36.566644 + HOMO = -0.482277 + LUMO = 0.014940 + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" + + 1 a' 2 a' 3 a" 4 a' 5 a' 6 a' 7 a' 8 a" 9 a' 10 a' - 11 a' 12 a' 13 a" 14 a' 15 a' - - Time after variat. SCF: 75.7 - Time prior to 1st pass: 75.7 + 11 a' 12 a" 13 a' 14 a' 15 a" + + Time after variat. SCF: 31.6 + Time prior to 1st pass: 31.6 + Local filesystem for scratch_dir Grid_pts file = ./w_dim_s22.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 14 Max. recs in file = 337750284 + Max. records in memory = 11 Max. recs in file = 3148616 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 29.16 29155957 - Stack Space remaining (MW): 48.72 48715068 + Heap Space remaining (MW): 26.08 26077576 + Stack Space remaining (MW): 26.21 26213452 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 104.6853366405 9.55D+01 4.89D-02 1.50D+04 81.8 - Grid integrated density: 10.000016901817 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -61.9577146126 -1.67D+02 3.09D-01 2.85D+02 89.1 - d= 0,ls=0.0,diis 3 -63.7110458580 -1.75D+00 3.07D-01 3.29D+01 96.0 - d= 0,ls=0.0,diis 4 -73.0457622037 -9.33D+00 1.06D-02 4.68D+01 101.9 - d= 0,ls=0.0,diis 5 -75.6664395511 -2.62D+00 4.86D-03 8.59D+00 108.2 - d= 0,ls=0.0,diis 6 -76.3924099871 -7.26D-01 2.99D-03 3.97D-01 114.3 - d= 0,ls=0.0,diis 7 -76.4386281909 -4.62D-02 6.68D-04 1.44D-02 120.2 - d= 0,ls=0.0,diis 8 -76.4398791046 -1.25D-03 1.54D-04 3.57D-04 126.0 - d= 0,ls=0.0,diis 9 -76.4399264871 -4.74D-05 2.78D-05 1.54D-05 131.9 - d= 0,ls=0.0,diis 10 -76.4399284507 -1.96D-06 8.25D-06 6.73D-07 137.9 - d= 0,ls=0.0,diis 11 -76.4399285509 -1.00D-07 8.14D-07 7.94D-09 143.7 + d= 0,ls=0.0,diis 1 -76.4009279668 -8.56D+01 3.04D-03 4.28D-01 33.6 + d= 0,ls=0.0,diis 2 -76.4138915450 -1.30D-02 1.28D-03 3.28D-01 35.8 + d= 0,ls=0.0,diis 3 -76.4392925945 -2.54D-02 2.35D-04 8.20D-03 38.2 + d= 0,ls=0.0,diis 4 -76.4399160754 -6.23D-04 4.63D-05 9.14D-05 40.5 + d= 0,ls=0.0,diis 5 -76.4399258485 -9.77D-06 1.95D-05 2.15D-06 42.9 + d= 0,ls=0.0,diis 6 -76.4399265341 -6.86D-07 4.12D-06 8.30D-08 45.3 - Total DFT energy = -76.439928550939 - One electron energy = -123.030262902632 - Coulomb energy = 46.727809986040 - Exchange-Corr. energy = -9.315513963651 + Total DFT energy = -76.439926534090 + One electron energy = -123.030124801810 + Coulomb energy = 46.727658755223 + Exchange-Corr. energy = -9.315498816808 Nuclear repulsion energy = 9.178039605769 Dispersion correction = -0.000001276465 - Numeric. integr. density = 10.000002625243 - - Total iterative time = 68.0s + Numeric. integr. density = 9.999999670045 + Total iterative time = 13.7s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 4.0 4.0 a" 1.0 1.0 - + center of mass -------------- @@ -1296,65 +1299,48 @@ task dft 1.088464700340 5.401312141642 0.000000000000 0.000000000000 0.000000000000 2.200147089833 - Task times cpu: 68.1s wall: 68.1s - - + Task times cpu: 13.9s wall: 13.9s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 752 722 6.51e+04 4507 3.75e+04 0 0 5520 -number of processes/call 1.05e+14 1.22e+15 4.24e+13 0.00e+00 0.00e+00 -bytes total: 4.20e+08 9.53e+07 2.36e+08 0.00e+00 0.00e+00 4.42e+04 -bytes remote: 1.77e+07 7.01e+06 1.24e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 6480000 bytes - MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 87, address 0x7fc035403328: - type of elements: double precision - number of elements: 19386343 - address of client space: 0x7fc035403380 - index for client space: 17557368179417 - total number of bytes: 155090840 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 19 58 - current total bytes 155090840 0 - maximum total bytes 156479704 22516408 - maximum total K-bytes 156480 22517 - maximum total M-bytes 157 23 - - + current number of blocks 0 0 + maximum number of blocks 18 62 + current total bytes 0 0 + maximum total bytes 1093840 22516424 + maximum total K-bytes 1094 22517 + maximum total M-bytes 2 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, - J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, - K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, - J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, - B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, @@ -1363,34 +1349,35 @@ MA usage statistics: R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, - Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, - D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 143.8s wall: 143.8s + Total times cpu: 45.3s wall: 45.3s diff --git a/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.out b/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.out index 9cc5a8e663..e288c324fe 100644 --- a/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.out +++ b/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.out @@ -1,5 +1,6 @@ - argument 1 = /data/edo/nwchem/nwchem-cache1/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw - + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -36,26 +37,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -71,21 +72,21 @@ task dft property Job information --------------- - hostname = durian - program = /data/edo/nwchem/nwchem-cache1/bin/LINUX64/nwchem - date = Thu Jul 1 11:20:13 2021 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 23:16:00 2026 - compiled = Thu_Jul_01_11:01:47_2021 - source = /data/edo/nwchem/nwchem-cache1 - nwchem branch = 7.0.0 - nwchem revision = fe2d80d29e - ga revision = 5.8.0 + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 use scalapack = T - input = /data/edo/nwchem/nwchem-cache1/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw prefix = libxc-h2o-camb3lyp-pol. data base = ./libxc-h2o-camb3lyp-pol.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -93,27 +94,27 @@ task dft property Memory information ------------------ - heap = 13107194 doubles = 100.0 Mbytes - stack = 13107199 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428793 doubles = 400.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -123,27 +124,27 @@ task dft property ------ auto-z ------ - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11726921 2 H 1.0000 0.75698224 0.00000000 -0.46907685 3 H 1.0000 -0.75698224 0.00000000 -0.46907685 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1920946687 @@ -152,33 +153,33 @@ task dft property X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95751 2 Stretch 1 3 0.95751 3 Bend 2 1 3 104.47845 - - + + XYZ format geometry ------------------- 3 @@ -186,7 +187,7 @@ task dft property O 0.00000000 0.00000000 0.11726921 H 0.75698224 0.00000000 -0.46907685 H -0.75698224 0.00000000 -0.46907685 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -221,11 +222,11 @@ task dft property * aug-cc-pvdz on all atoms - + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- O (Oxygen) @@ -240,7 +241,7 @@ task dft property 1 S 1.32700000E+01 0.448719 1 S 5.02500000E+00 0.270952 1 S 1.01300000E+00 0.015458 - + 2 S 1.17200000E+04 -0.000160 2 S 1.75900000E+03 -0.001263 2 S 4.00800000E+02 -0.006267 @@ -249,23 +250,23 @@ task dft property 2 S 1.32700000E+01 -0.165411 2 S 5.02500000E+00 -0.116955 2 S 1.01300000E+00 0.557368 - + 3 S 3.02300000E-01 1.000000 - + 4 S 7.89600000E-02 1.000000 - + 5 P 1.77000000E+01 0.043018 5 P 3.85400000E+00 0.228913 5 P 1.04600000E+00 0.508728 - + 6 P 2.75300000E-01 1.000000 - + 7 P 6.85600000E-02 1.000000 - + 8 D 1.18500000E+00 1.000000 - + 9 D 3.32000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -273,15 +274,15 @@ task dft property 1 S 1.30100000E+01 0.019685 1 S 1.96200000E+00 0.137977 1 S 4.44600000E-01 0.478148 - + 2 S 1.22000000E-01 1.000000 - + 3 S 2.97400000E-02 1.000000 - + 4 P 7.27000000E-01 1.000000 - + 5 P 1.41000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -304,15 +305,15 @@ task dft property Symmetry analysis of basis -------------------------- - + a1 18 a2 4 b1 12 b2 7 - + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -331,20 +332,20 @@ task dft property Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_cam_b3lyp 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -353,11 +354,11 @@ task dft property Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 9.0 434 - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 94 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -372,7 +373,7 @@ task dft property dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -381,12 +382,12 @@ task dft property XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.76548395 - + Non-variational initial energy ------------------------------ @@ -395,409 +396,410 @@ task dft property 2-e energy = 36.525787 HOMO = -0.482989 LUMO = 0.012026 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 a1 - + Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 + Local filesystem for scratch_dir Grid_pts file = ./libxc-h2o-camb3lyp-pol.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = ********* + Max. records in memory = 5 Max. recs in file = 3148677 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.62 6618458 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 26.15 26152124 + Stack Space remaining (MW): 26.21 26214044 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3784625419 -8.56D+01 1.55D-02 3.56D-01 0.5 - d= 0,ls=0.0,diis 2 -76.3797246803 -1.26D-03 5.94D-03 4.12D-01 0.8 - d= 0,ls=0.0,diis 3 -76.4157473024 -3.60D-02 7.56D-04 5.59D-03 1.1 - d= 0,ls=0.0,diis 4 -76.4162620157 -5.15D-04 1.33D-04 8.45D-05 1.4 - d= 0,ls=0.0,diis 5 -76.4162711751 -9.16D-06 3.25D-05 9.61D-07 1.6 - d= 0,ls=0.0,diis 6 -76.4162714189 -2.44D-07 4.27D-06 9.15D-09 1.9 + d= 0,ls=0.0,diis 1 -76.3784640248 -8.56D+01 1.55D-02 3.56D-01 0.3 + d= 0,ls=0.0,diis 2 -76.3797263375 -1.26D-03 5.94D-03 4.12D-01 0.3 + d= 0,ls=0.0,diis 3 -76.4157485465 -3.60D-02 7.56D-04 5.59D-03 0.4 + d= 0,ls=0.0,diis 4 -76.4162632617 -5.15D-04 1.33D-04 8.45D-05 0.4 + d= 0,ls=0.0,diis 5 -76.4162724213 -9.16D-06 3.25D-05 9.61D-07 0.4 + d= 0,ls=0.0,diis 6 -76.4162726651 -2.44D-07 4.27D-06 9.15D-09 0.5 - Total DFT energy = -76.416271418903 - One electron energy = -122.945024818037 - Coulomb energy = 46.631904261408 - Exchange-Corr. energy = -9.295245530930 + Total DFT energy = -76.416272665118 + One electron energy = -122.945030806398 + Coulomb energy = 46.631910862202 + Exchange-Corr. energy = -9.295247389579 Nuclear repulsion energy = 9.192094668657 - Numeric. integr. density = 9.999999202674 - - Total iterative time = 1.7s + Numeric. integr. density = 10.000001827785 + Total iterative time = 0.3s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.923253D+01 Symmetry=a1 - MO Center= 6.4D-18, 2.7D-22, 1.2D-01, r^2= 1.5D-02 + MO Center= 5.8D-19, 2.7D-22, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004442 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.103974D+00 Symmetry=a1 - MO Center= 1.7D-16, 5.5D-18, -8.0D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-1.103975D+00 Symmetry=a1 + MO Center= -1.1D-17, 7.2D-33, -8.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.447603 1 O s 3 0.344781 1 O s + 2 0.447604 1 O s 3 0.344780 1 O s 24 0.216693 2 H s 33 0.216693 3 H s - 7 -0.110366 1 O pz 4 0.058715 1 O s + 7 -0.110367 1 O pz 4 0.058714 1 O s 27 -0.036809 2 H px 36 0.036809 3 H px - - Vector 3 Occ=2.000000D+00 E=-6.096250D-01 Symmetry=b1 - MO Center= -1.7D-16, 1.9D-31, -9.3D-02, r^2= 7.7D-01 + + Vector 3 Occ=2.000000D+00 E=-6.096255D-01 Symmetry=b1 + MO Center= -2.4D-16, -5.5D-18, -9.3D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.517739 1 O px 24 0.361347 2 H s - 33 -0.361347 3 H s 8 0.143761 1 O px + 5 0.517740 1 O px 24 0.361346 2 H s + 33 -0.361346 3 H s 8 0.143761 1 O px 25 0.143430 2 H s 34 -0.143430 3 H s - 22 -0.043686 1 O d 1 29 0.031542 2 H pz + 22 -0.043687 1 O d 1 29 0.031542 2 H pz 38 -0.031542 3 H pz 17 0.026577 1 O d 1 - - Vector 4 Occ=2.000000D+00 E=-4.682979D-01 Symmetry=a1 - MO Center= -8.1D-18, 1.8D-31, 1.8D-01, r^2= 7.4D-01 + + Vector 4 Occ=2.000000D+00 E=-4.682977D-01 Symmetry=a1 + MO Center= -6.1D-16, -4.8D-16, 1.8D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.554772 1 O pz 3 0.329946 1 O s - 10 0.293455 1 O pz 24 -0.207011 2 H s - 33 -0.207011 3 H s 2 0.164672 1 O s - 4 0.118299 1 O s 25 -0.074988 2 H s - 34 -0.074988 3 H s 13 0.047161 1 O pz - - Vector 5 Occ=2.000000D+00 E=-3.922863D-01 Symmetry=b2 - MO Center= -1.2D-16, 7.2D-17, 7.2D-02, r^2= 7.2D-01 + 7 0.554772 1 O pz 3 0.329947 1 O s + 10 0.293455 1 O pz 24 -0.207010 2 H s + 33 -0.207010 3 H s 2 0.164671 1 O s + 4 0.118300 1 O s 25 -0.074989 2 H s + 34 -0.074989 3 H s 13 0.047161 1 O pz + + Vector 5 Occ=2.000000D+00 E=-3.922855D-01 Symmetry=b2 + MO Center= -8.0D-17, 5.6D-18, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.634248 1 O py 9 0.416385 1 O py - 12 0.089327 1 O py 31 0.029145 2 H py - 40 0.029145 3 H py 28 0.027306 2 H py + 6 0.634248 1 O py 9 0.416386 1 O py + 12 0.089327 1 O py 31 0.029146 2 H py + 40 0.029146 3 H py 28 0.027306 2 H py 37 0.027306 3 H py - - Vector 6 Occ=0.000000D+00 E= 3.093891D-03 Symmetry=a1 - MO Center= -1.2D-14, -4.5D-17, -7.7D-01, r^2= 8.9D+00 + + Vector 6 Occ=0.000000D+00 E= 3.092385D-03 Symmetry=a1 + MO Center= 1.3D-14, 2.3D-15, -7.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.886580 1 O s 26 -0.667668 2 H s - 35 -0.667668 3 H s 25 -0.335715 2 H s - 34 -0.335715 3 H s 3 0.244945 1 O s - 10 -0.131107 1 O pz 7 -0.111847 1 O pz - 2 0.100588 1 O s 13 -0.093683 1 O pz - - Vector 7 Occ=0.000000D+00 E= 4.022307D-02 Symmetry=b1 - MO Center= 1.1D-14, 6.9D-31, -7.7D-01, r^2= 1.4D+01 + 4 0.886675 1 O s 26 -0.667684 2 H s + 35 -0.667684 3 H s 25 -0.335751 2 H s + 34 -0.335751 3 H s 3 0.244955 1 O s + 10 -0.131112 1 O pz 7 -0.111845 1 O pz + 2 0.100586 1 O s 13 -0.093702 1 O pz + + Vector 7 Occ=0.000000D+00 E= 4.022061D-02 Symmetry=b1 + MO Center= 2.5D-15, 7.4D-16, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.698136 2 H s 35 -2.698136 3 H s - 11 -0.651673 1 O px 25 0.471646 2 H s - 34 -0.471646 3 H s 8 -0.151982 1 O px - 5 -0.118694 1 O px 32 0.076003 2 H pz - 41 -0.076003 3 H pz 30 -0.041854 2 H px - - Vector 8 Occ=0.000000D+00 E= 1.289031D-01 Symmetry=a1 - MO Center= 6.7D-15, 1.2D-16, 2.2D-01, r^2= 9.1D+00 + 26 2.698202 2 H s 35 -2.698202 3 H s + 11 -0.651747 1 O px 25 0.471721 2 H s + 34 -0.471721 3 H s 8 -0.151994 1 O px + 5 -0.118690 1 O px 32 0.076022 2 H pz + 41 -0.076022 3 H pz 30 -0.041871 2 H px + + Vector 8 Occ=0.000000D+00 E= 1.289012D-01 Symmetry=a1 + MO Center= -1.6D-14, 2.9D-17, 2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.837474 1 O s 13 -1.590945 1 O pz - 25 -1.411143 2 H s 34 -1.411143 3 H s - 26 -0.780139 2 H s 35 -0.780139 3 H s - 30 0.331981 2 H px 39 -0.331981 3 H px - 3 0.264767 1 O s 7 0.235903 1 O pz - - Vector 9 Occ=0.000000D+00 E= 1.512374D-01 Symmetry=b2 - MO Center= -3.6D-15, -2.3D-15, 3.2D-01, r^2= 6.1D+00 + 4 3.837598 1 O s 13 -1.590917 1 O pz + 25 -1.411168 2 H s 34 -1.411168 3 H s + 26 -0.780163 2 H s 35 -0.780163 3 H s + 30 0.331999 2 H px 39 -0.331999 3 H px + 3 0.264769 1 O s 7 0.235904 1 O pz + + Vector 9 Occ=0.000000D+00 E= 1.512375D-01 Symmetry=b2 + MO Center= 2.8D-17, -2.0D-15, 3.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.357364 1 O py 9 -0.258861 1 O py - 6 -0.224356 1 O py 31 -0.213735 2 H py + 12 1.357365 1 O py 9 -0.258862 1 O py + 6 -0.224357 1 O py 31 -0.213735 2 H py 40 -0.213735 3 H py 20 -0.044930 1 O d -1 - - Vector 10 Occ=0.000000D+00 E= 1.645274D-01 Symmetry=a1 - MO Center= 2.2D-16, -3.5D-16, -8.0D-02, r^2= 7.5D+00 + + Vector 10 Occ=0.000000D+00 E= 1.645262D-01 Symmetry=a1 + MO Center= -2.1D-14, -5.3D-16, -8.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.642920 1 O s 13 0.862924 1 O pz - 26 -0.591215 2 H s 35 -0.591215 3 H s - 32 -0.345120 2 H pz 41 -0.345120 3 H pz - 30 0.324963 2 H px 39 -0.324963 3 H px - 2 -0.186487 1 O s 3 -0.181550 1 O s - - Vector 11 Occ=0.000000D+00 E= 1.850838D-01 Symmetry=b1 - MO Center= -2.4D-15, 3.4D-29, -4.4D-01, r^2= 1.0D+01 + 4 1.642804 1 O s 13 0.862983 1 O pz + 26 -0.591181 2 H s 35 -0.591181 3 H s + 32 -0.345115 2 H pz 41 -0.345115 3 H pz + 30 0.324952 2 H px 39 -0.324952 3 H px + 2 -0.186484 1 O s 3 -0.181553 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.850803D-01 Symmetry=b1 + MO Center= 1.5D-14, 7.1D-30, -4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.808746 2 H s 35 -2.808746 3 H s - 11 -2.394642 1 O px 25 1.738146 2 H s - 34 -1.738146 3 H s 30 -0.594641 2 H px - 39 -0.594641 3 H px 32 0.567444 2 H pz - 41 -0.567444 3 H pz 5 0.294639 1 O px - - Vector 12 Occ=0.000000D+00 E= 2.146403D-01 Symmetry=b1 - MO Center= 7.2D-15, 4.7D-16, 2.1D-01, r^2= 4.9D+00 + 26 2.808728 2 H s 35 -2.808728 3 H s + 11 -2.394717 1 O px 25 1.738241 2 H s + 34 -1.738241 3 H s 30 -0.594644 2 H px + 39 -0.594644 3 H px 32 0.567449 2 H pz + 41 -0.567449 3 H pz 5 0.294634 1 O px + + Vector 12 Occ=0.000000D+00 E= 2.146399D-01 Symmetry=b1 + MO Center= 2.8D-15, 2.3D-31, 2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.925882 1 O px 25 -1.830914 2 H s - 34 1.830914 3 H s 26 -0.684103 2 H s - 35 0.684103 3 H s 8 0.331758 1 O px - 32 0.222292 2 H pz 41 -0.222292 3 H pz - 24 -0.197575 2 H s 33 0.197575 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.626934D-01 Symmetry=a1 - MO Center= -5.5D-15, 3.9D-15, -1.6D-01, r^2= 4.7D+00 + 11 1.925809 1 O px 25 -1.830870 2 H s + 34 1.830870 3 H s 26 -0.683999 2 H s + 35 0.683999 3 H s 8 0.331758 1 O px + 32 0.222306 2 H pz 41 -0.222306 3 H pz + 24 -0.197576 2 H s 33 0.197576 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.626930D-01 Symmetry=a1 + MO Center= -2.0D-15, 7.2D-17, -1.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.572716 1 O s 25 -2.318721 2 H s - 34 -2.318721 3 H s 13 -0.593199 1 O pz - 32 -0.491126 2 H pz 41 -0.491126 3 H pz - 26 -0.337297 2 H s 35 -0.337297 3 H s - 30 -0.313678 2 H px 39 0.313678 3 H px - - Vector 14 Occ=0.000000D+00 E= 3.163960D-01 Symmetry=a2 - MO Center= 3.6D-15, -2.7D-16, -5.1D-01, r^2= 3.9D+00 + 4 4.572719 1 O s 25 -2.318732 2 H s + 34 -2.318732 3 H s 13 -0.593205 1 O pz + 32 -0.491123 2 H pz 41 -0.491123 3 H pz + 26 -0.337291 2 H s 35 -0.337291 3 H s + 30 -0.313677 2 H px 39 0.313677 3 H px + + Vector 14 Occ=0.000000D+00 E= 3.163959D-01 Symmetry=a2 + MO Center= 7.1D-18, -7.6D-16, -5.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.115138 2 H py 40 -1.115138 3 H py 19 -0.096814 1 O d -2 14 0.036673 1 O d -2 - - Vector 15 Occ=0.000000D+00 E= 3.306027D-01 Symmetry=a1 - MO Center= -7.0D-15, -7.8D-16, -1.4D-01, r^2= 4.9D+00 + + Vector 15 Occ=0.000000D+00 E= 3.306024D-01 Symmetry=a1 + MO Center= -2.8D-15, -2.5D-17, -1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.585521 1 O s 25 -2.367307 2 H s - 34 -2.367307 3 H s 13 -1.912712 1 O pz - 10 -0.720610 1 O pz 32 0.651923 2 H pz - 41 0.651923 3 H pz 30 0.389809 2 H px - 39 -0.389809 3 H px 26 -0.341348 2 H s - + 4 4.585503 1 O s 25 -2.367303 2 H s + 34 -2.367303 3 H s 13 -1.912709 1 O pz + 10 -0.720611 1 O pz 32 0.651923 2 H pz + 41 0.651923 3 H pz 30 0.389813 2 H px + 39 -0.389813 3 H px 26 -0.341343 2 H s + Vector 16 Occ=0.000000D+00 E= 3.603059D-01 Symmetry=b2 - MO Center= -1.3D-17, -6.1D-16, -3.7D-01, r^2= 4.2D+00 + MO Center= 1.7D-15, 9.2D-17, -3.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.230605 1 O py 31 -1.181666 2 H py 40 -1.181666 3 H py 9 0.603246 1 O py 6 0.171317 1 O py 20 -0.042779 1 O d -1 - - Vector 17 Occ=0.000000D+00 E= 4.752100D-01 Symmetry=b1 - MO Center= 2.5D-15, -1.3D-16, -3.9D-01, r^2= 5.3D+00 + + Vector 17 Occ=0.000000D+00 E= 4.752093D-01 Symmetry=b1 + MO Center= 8.1D-16, 1.5D-16, -3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.189076 1 O px 30 -2.079054 2 H px - 39 -2.079054 3 H px 32 -1.159927 2 H pz - 41 1.159927 3 H pz 26 -0.950362 2 H s - 35 0.950362 3 H s 25 0.871135 2 H s - 34 -0.871135 3 H s 8 0.220144 1 O px - - Vector 18 Occ=0.000000D+00 E= 5.478249D-01 Symmetry=a1 - MO Center= 7.6D-15, -4.2D-18, -6.1D-01, r^2= 4.8D+00 + 11 2.189082 1 O px 30 -2.079026 2 H px + 39 -2.079026 3 H px 32 -1.159939 2 H pz + 41 1.159939 3 H pz 26 -0.950354 2 H s + 35 0.950354 3 H s 25 0.871070 2 H s + 34 -0.871070 3 H s 8 0.220158 1 O px + + Vector 18 Occ=0.000000D+00 E= 5.478235D-01 Symmetry=a1 + MO Center= 1.0D-12, -1.4D-15, -6.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.394446 1 O s 25 -3.023219 2 H s - 34 -3.023219 3 H s 3 2.566242 1 O s - 30 1.304196 2 H px 39 -1.304196 3 H px + 4 5.394412 1 O s 25 -3.023207 2 H s + 34 -3.023207 3 H s 3 2.566242 1 O s + 30 1.304194 2 H px 39 -1.304194 3 H px 32 -1.151884 2 H pz 41 -1.151884 3 H pz - 26 -0.576366 2 H s 35 -0.576366 3 H s - - Vector 19 Occ=0.000000D+00 E= 5.676630D-01 Symmetry=b1 - MO Center= -2.1D-14, -1.1D-30, -3.8D-01, r^2= 5.1D+00 + 26 -0.576359 2 H s 35 -0.576359 3 H s + + Vector 19 Occ=0.000000D+00 E= 5.676617D-01 Symmetry=b1 + MO Center= -1.1D-12, -7.2D-17, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 7.529926 2 H s 34 -7.529926 3 H s - 30 -3.169692 2 H px 39 -3.169692 3 H px - 11 -2.088585 1 O px 32 1.552645 2 H pz - 41 -1.552645 3 H pz 8 -1.498758 1 O px - 26 1.418512 2 H s 35 -1.418512 3 H s - - Vector 20 Occ=0.000000D+00 E= 6.773916D-01 Symmetry=b1 - MO Center= -4.0D-14, -6.7D-17, -1.3D-01, r^2= 3.3D+00 + 25 7.529938 2 H s 34 -7.529938 3 H s + 30 -3.169713 2 H px 39 -3.169713 3 H px + 11 -2.088555 1 O px 32 1.552633 2 H pz + 41 -1.552633 3 H pz 8 -1.498757 1 O px + 26 1.418483 2 H s 35 -1.418483 3 H s + + Vector 20 Occ=0.000000D+00 E= 6.773914D-01 Symmetry=b1 + MO Center= 1.3D-14, -3.3D-30, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.692637 2 H s 34 -4.692637 3 H s - 11 -1.801881 1 O px 30 -1.110212 2 H px - 39 -1.110212 3 H px 8 -0.724153 1 O px - 22 -0.654193 1 O d 1 26 0.495710 2 H s - 35 -0.495710 3 H s 24 -0.444881 2 H s - - Vector 21 Occ=0.000000D+00 E= 7.956311D-01 Symmetry=a1 - MO Center= 3.5D-14, -8.3D-18, -2.6D-01, r^2= 2.9D+00 + 25 4.692611 2 H s 34 -4.692611 3 H s + 11 -1.801865 1 O px 30 -1.110204 2 H px + 39 -1.110204 3 H px 8 -0.724149 1 O px + 22 -0.654193 1 O d 1 26 0.495694 2 H s + 35 -0.495694 3 H s 24 -0.444882 2 H s + + Vector 21 Occ=0.000000D+00 E= 7.956309D-01 Symmetry=a1 + MO Center= 1.3D-14, -5.1D-15, -2.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.455550 1 O s 25 -3.681438 2 H s - 34 -3.681438 3 H s 13 -1.355012 1 O pz - 3 1.196588 1 O s 23 0.685929 1 O d 2 - 24 0.544422 2 H s 33 0.544422 3 H s - 32 -0.387715 2 H pz 41 -0.387715 3 H pz - - Vector 22 Occ=0.000000D+00 E= 9.626854D-01 Symmetry=b2 - MO Center= -1.5D-14, -3.4D-16, 4.1D-01, r^2= 2.0D+00 + 4 5.455539 1 O s 25 -3.681435 2 H s + 34 -3.681435 3 H s 13 -1.355010 1 O pz + 3 1.196587 1 O s 23 0.685929 1 O d 2 + 24 0.544423 2 H s 33 0.544423 3 H s + 32 -0.387714 2 H pz 41 -0.387714 3 H pz + + Vector 22 Occ=0.000000D+00 E= 9.626856D-01 Symmetry=b2 + MO Center= -1.5D-14, -5.9D-15, 4.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.091654 1 O d -1 12 -0.765218 1 O py - 31 0.576384 2 H py 40 0.576384 3 H py - 6 -0.244527 1 O py 9 0.055920 1 O py - - Vector 23 Occ=0.000000D+00 E= 9.758164D-01 Symmetry=a1 - MO Center= -4.2D-15, 1.3D-17, 4.1D-01, r^2= 2.0D+00 + 31 0.576385 2 H py 40 0.576385 3 H py + 6 -0.244526 1 O py 9 0.055919 1 O py + + Vector 23 Occ=0.000000D+00 E= 9.758166D-01 Symmetry=a1 + MO Center= -9.4D-15, -2.9D-15, 4.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.106283 1 O d 0 4 1.090955 1 O s - 25 -0.765840 2 H s 34 -0.765840 3 H s + 21 -1.106283 1 O d 0 4 1.090947 1 O s + 25 -0.765836 2 H s 34 -0.765836 3 H s 32 -0.699537 2 H pz 41 -0.699537 3 H pz - 3 0.638177 1 O s 13 0.499472 1 O pz - 10 -0.176092 1 O pz 7 0.169519 1 O pz - + 3 0.638176 1 O s 13 0.499473 1 O pz + 10 -0.176091 1 O pz 7 0.169518 1 O pz + Vector 24 Occ=0.000000D+00 E= 1.011234D+00 Symmetry=a2 - MO Center= 1.6D-14, -1.4D-15, -1.8D-02, r^2= 2.1D+00 + MO Center= 1.5D-14, -2.1D-15, -1.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.222812 1 O d -2 31 -0.770196 2 H py 40 0.770196 3 H py 28 0.043728 2 H py 37 -0.043728 3 H py - + Vector 25 Occ=0.000000D+00 E= 1.125707D+00 Symmetry=a1 - MO Center= 4.4D-15, -5.4D-17, -1.6D-01, r^2= 2.0D+00 + MO Center= 2.4D-15, -2.0D-17, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.512863 1 O s 25 -2.528662 2 H s - 34 -2.528662 3 H s 3 1.525203 1 O s - 10 -1.264677 1 O pz 13 -0.789862 1 O pz - 23 -0.765207 1 O d 2 30 0.723105 2 H px - 39 -0.723105 3 H px 7 0.574023 1 O pz - - Vector 26 Occ=0.000000D+00 E= 1.255406D+00 Symmetry=b2 - MO Center= -6.7D-15, 1.2D-16, -2.1D-01, r^2= 1.6D+00 + 4 3.512859 1 O s 25 -2.528661 2 H s + 34 -2.528661 3 H s 3 1.525207 1 O s + 10 -1.264677 1 O pz 13 -0.789861 1 O pz + 23 -0.765207 1 O d 2 30 0.723106 2 H px + 39 -0.723106 3 H px 7 0.574023 1 O pz + + Vector 26 Occ=0.000000D+00 E= 1.255407D+00 Symmetry=b2 + MO Center= -7.6D-15, 1.6D-14, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.632738 1 O py 6 -0.953252 1 O py 31 -0.626389 2 H py 40 -0.626389 3 H py - 20 -0.451564 1 O d -1 12 0.171243 1 O py - + 20 -0.451563 1 O d -1 12 0.171242 1 O py + Vector 27 Occ=0.000000D+00 E= 1.281297D+00 Symmetry=b1 - MO Center= 3.1D-14, 1.5D-15, 2.7D-01, r^2= 2.0D+00 + MO Center= 2.5D-15, 1.8D-15, 2.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 4.761488 2 H s 34 -4.761488 3 H s - 8 -2.056658 1 O px 30 -1.350493 2 H px + 8 -2.056660 1 O px 30 -1.350493 2 H px 39 -1.350493 3 H px 32 1.167265 2 H pz - 41 -1.167265 3 H pz 11 -1.147668 1 O px - 22 0.775405 1 O d 1 5 0.606252 1 O px - + 41 -1.167265 3 H pz 11 -1.147666 1 O px + 22 0.775404 1 O d 1 5 0.606252 1 O px + Vector 28 Occ=0.000000D+00 E= 1.375494D+00 Symmetry=a1 - MO Center= -3.1D-14, 1.8D-16, 2.4D-01, r^2= 1.7D+00 + MO Center= 1.6D-15, -1.1D-16, 2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -1.572587 1 O pz 4 1.431332 1 O s - 24 -0.883682 2 H s 33 -0.883682 3 H s - 23 0.814403 1 O d 2 7 0.653032 1 O pz - 2 0.517466 1 O s 3 -0.440720 1 O s + 10 -1.572588 1 O pz 4 1.431330 1 O s + 24 -0.883683 2 H s 33 -0.883683 3 H s + 23 0.814404 1 O d 2 7 0.653032 1 O pz + 2 0.517465 1 O s 3 -0.440718 1 O s 25 -0.289658 2 H s 34 -0.289658 3 H s - + Vector 29 Occ=0.000000D+00 E= 1.805713D+00 Symmetry=b1 - MO Center= 3.0D-15, -7.8D-20, -3.0D-01, r^2= 1.7D+00 + MO Center= 1.6D-14, -3.4D-16, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.042529 1 O px 25 -0.796647 2 H s - 34 0.796647 3 H s 8 0.778227 1 O px - 22 0.672428 1 O d 1 29 0.659137 2 H pz - 38 -0.659137 3 H pz 32 -0.652138 2 H pz - 41 0.652138 3 H pz 27 0.494316 2 H px - + 11 1.042526 1 O px 25 -0.796642 2 H s + 34 0.796642 3 H s 8 0.778226 1 O px + 22 0.672429 1 O d 1 29 0.659138 2 H pz + 38 -0.659138 3 H pz 32 -0.652137 2 H pz + 41 0.652137 3 H pz 27 0.494315 2 H px + Vector 30 Occ=0.000000D+00 E= 1.821803D+00 Symmetry=a2 - MO Center= 6.2D-14, -1.5D-16, -2.6D-01, r^2= 1.5D+00 + MO Center= 7.2D-14, 2.5D-16, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 -0.947846 2 H py 37 0.947846 3 H py 19 0.877334 1 O d -2 31 0.088193 2 H py 40 -0.088193 3 H py 14 -0.071885 1 O d -2 - - Vector 31 Occ=0.000000D+00 E= 1.916270D+00 Symmetry=b2 - MO Center= -5.5D-14, -4.4D-17, -4.1D-01, r^2= 1.4D+00 + + Vector 31 Occ=0.000000D+00 E= 1.916269D+00 Symmetry=b2 + MO Center= -6.6D-14, 2.3D-17, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.993673 2 H py 37 0.993673 3 H py 9 -0.786271 1 O py 20 0.701369 1 O d -1 12 0.173674 1 O py 31 -0.085309 2 H py 40 -0.085309 3 H py 15 -0.061775 1 O d -1 - + Vector 32 Occ=0.000000D+00 E= 2.178354D+00 Symmetry=a1 - MO Center= -2.5D-14, 5.7D-17, -2.1D-01, r^2= 1.6D+00 + MO Center= -4.1D-14, 5.2D-17, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.737539 1 O s 4 1.319828 1 O s - 21 -1.288731 1 O d 0 25 -1.064006 2 H s - 34 -1.064006 3 H s 29 -0.959254 2 H pz - 38 -0.959254 3 H pz 23 0.738512 1 O d 2 - 2 -0.655544 1 O s 27 -0.639410 2 H px - + 3 1.737544 1 O s 4 1.319831 1 O s + 21 -1.288731 1 O d 0 25 -1.064008 2 H s + 34 -1.064008 3 H s 29 -0.959253 2 H pz + 38 -0.959253 3 H pz 23 0.738512 1 O d 2 + 2 -0.655548 1 O s 27 -0.639411 2 H px + Vector 33 Occ=0.000000D+00 E= 2.215286D+00 Symmetry=b1 - MO Center= 1.9D-14, 4.3D-18, -3.5D-01, r^2= 1.4D+00 + MO Center= 3.4D-14, 7.8D-17, -3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.579693 2 H s 34 -2.579693 3 H s - 8 -1.904097 1 O px 30 -1.208930 2 H px - 39 -1.208930 3 H px 5 0.917127 1 O px + 25 2.579695 2 H s 34 -2.579695 3 H s + 8 -1.904101 1 O px 30 -1.208931 2 H px + 39 -1.208931 3 H px 5 0.917127 1 O px 27 0.710676 2 H px 36 0.710676 3 H px - 24 0.643414 2 H s 33 -0.643414 3 H s - - Vector 34 Occ=0.000000D+00 E= 2.359966D+00 Symmetry=a1 - MO Center= 1.8D-15, 9.8D-18, -3.9D-01, r^2= 1.4D+00 + 24 0.643416 2 H s 33 -0.643416 3 H s + + Vector 34 Occ=0.000000D+00 E= 2.359965D+00 Symmetry=a1 + MO Center= -5.4D-16, 2.1D-17, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.041687 1 O s 2 -1.618469 1 O s - 4 1.394736 1 O s 25 -0.997344 2 H s - 34 -0.997344 3 H s 1 -0.720217 1 O s - 29 0.586859 2 H pz 30 0.585147 2 H px - 38 0.586859 3 H pz 39 -0.585147 3 H px - + 3 2.041692 1 O s 2 -1.618470 1 O s + 4 1.394737 1 O s 25 -0.997345 2 H s + 34 -0.997345 3 H s 1 -0.720218 1 O s + 29 0.586862 2 H pz 30 0.585147 2 H px + 38 0.586862 3 H pz 39 -0.585147 3 H px + Vector 35 Occ=0.000000D+00 E= 2.471253D+00 Symmetry=b1 - MO Center= 5.7D-14, 6.6D-17, -2.2D-01, r^2= 1.6D+00 + MO Center= 8.2D-15, 1.0D-16, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.461475 2 H s 34 -4.461475 3 H s - 8 -3.798877 1 O px 24 2.186833 2 H s - 33 -2.186833 3 H s 22 -1.966388 1 O d 1 - 30 -1.313194 2 H px 39 -1.313194 3 H px - 11 -1.193078 1 O px 29 0.633524 2 H pz - + 25 4.461466 2 H s 34 -4.461466 3 H s + 8 -3.798872 1 O px 24 2.186832 2 H s + 33 -2.186832 3 H s 22 -1.966386 1 O d 1 + 30 -1.313191 2 H px 39 -1.313191 3 H px + 11 -1.193075 1 O px 29 0.633525 2 H pz + Vector 36 Occ=0.000000D+00 E= 2.716559D+00 Symmetry=a1 - MO Center= -2.2D-14, 5.3D-17, -1.4D-01, r^2= 1.7D+00 + MO Center= 1.8D-14, 4.5D-17, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.736400 1 O s 4 4.452283 1 O s - 25 -3.226241 2 H s 34 -3.226241 3 H s - 10 -2.388539 1 O pz 24 -1.689310 2 H s - 33 -1.689310 3 H s 2 -1.394437 1 O s - 27 0.910996 2 H px 36 -0.910996 3 H px - + 3 5.736394 1 O s 4 4.452274 1 O s + 25 -3.226236 2 H s 34 -3.226236 3 H s + 10 -2.388538 1 O pz 24 -1.689310 2 H s + 33 -1.689310 3 H s 2 -1.394433 1 O s + 27 0.910997 2 H px 36 -0.910997 3 H px + Vector 37 Occ=0.000000D+00 E= 3.361833D+00 Symmetry=b2 - MO Center= 6.6D-16, 2.3D-17, 1.3D-01, r^2= 7.4D-01 + MO Center= 4.6D-15, 3.7D-17, 1.3D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.193618 1 O d -1 20 -0.678432 1 O d -1 @@ -805,45 +807,45 @@ task dft property 40 -0.307454 3 H py 9 0.164802 1 O py 28 0.108748 2 H py 37 0.108748 3 H py 6 -0.046048 1 O py - + Vector 38 Occ=0.000000D+00 E= 3.375768D+00 Symmetry=a1 - MO Center= 2.1D-16, 1.5D-17, 1.3D-01, r^2= 7.6D-01 + MO Center= -4.8D-16, 1.2D-17, 1.3D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.194172 1 O d 0 3 0.647072 1 O s + 16 1.194172 1 O d 0 3 0.647071 1 O s 21 -0.624142 1 O d 0 32 -0.320602 2 H pz - 41 -0.320602 3 H pz 4 0.264682 1 O s + 41 -0.320602 3 H pz 4 0.264681 1 O s 13 0.242381 1 O pz 25 -0.221908 2 H s 34 -0.221908 3 H s 2 -0.186537 1 O s - - Vector 39 Occ=0.000000D+00 E= 3.388675D+00 Symmetry=a2 - MO Center= -9.5D-16, -1.0D-16, 8.0D-02, r^2= 7.5D-01 + + Vector 39 Occ=0.000000D+00 E= 3.388676D+00 Symmetry=a2 + MO Center= -4.8D-15, 3.6D-17, 8.0D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.206249 1 O d -2 19 -0.706047 1 O d -2 31 0.333385 2 H py 40 -0.333385 3 H py 28 -0.130631 2 H py 37 0.130631 3 H py - + Vector 40 Occ=0.000000D+00 E= 3.697857D+00 Symmetry=a1 - MO Center= 8.5D-15, 4.9D-18, 2.3D-03, r^2= 8.6D-01 + MO Center= 1.3D-16, 8.0D-18, 2.3D-03, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.570565 1 O s 4 1.648342 1 O s - 10 -1.451850 1 O pz 25 -1.339147 2 H s - 34 -1.339147 3 H s 24 -1.280332 2 H s + 3 3.570567 1 O s 4 1.648343 1 O s + 10 -1.451850 1 O pz 25 -1.339148 2 H s + 34 -1.339148 3 H s 24 -1.280332 2 H s 33 -1.280332 3 H s 18 1.215938 1 O d 2 27 0.706795 2 H px 36 -0.706795 3 H px - - Vector 41 Occ=0.000000D+00 E= 3.963339D+00 Symmetry=b1 - MO Center= -2.2D-14, 1.6D-18, 4.0D-02, r^2= 8.7D-01 + + Vector 41 Occ=0.000000D+00 E= 3.963338D+00 Symmetry=b1 + MO Center= -2.1D-15, 1.4D-16, 4.0D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -2.506327 2 H s 34 2.506327 3 H s - 8 2.457456 1 O px 24 -1.528998 2 H s + 25 -2.506329 2 H s 34 2.506329 3 H s + 8 2.457458 1 O px 24 -1.528998 2 H s 33 1.528998 3 H s 17 1.330184 1 O d 1 - 30 0.696804 2 H px 39 0.696804 3 H px - 27 0.676216 2 H px 36 0.676216 3 H px - + 30 0.696805 2 H px 39 0.696805 3 H px + 27 0.676215 2 H px 36 0.676215 3 H px + center of mass -------------- @@ -854,42 +856,42 @@ task dft property 2.197735387303 0.000000000000 0.000000000000 0.000000000000 6.322357589609 0.000000000000 0.000000000000 0.000000000000 4.124622202307 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.744440 -0.372220 -0.372220 0.000000 - - 2 2 0 0 -3.379074 -3.735836 -3.735836 4.092598 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.744443 -0.372221 -0.372221 0.000000 + + 2 2 0 0 -3.379069 -3.735833 -3.735833 4.092598 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -5.815539 -2.907770 -2.907770 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.841276 -3.402829 -3.402829 1.964381 - - - Task times cpu: 1.5s wall: 1.9s - + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -5.815544 -2.907772 -2.907772 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.841275 -3.402828 -3.402828 1.964381 + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - + + NWChem Property Module ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -902,7 +904,7 @@ task dft property int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -921,20 +923,20 @@ task dft property Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_cam_b3lyp 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -943,11 +945,11 @@ task dft property Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 9.0 434 - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -962,7 +964,7 @@ task dft property dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -976,379 +978,380 @@ task dft property - Time after variat. SCF: 2.0 - Time prior to 1st pass: 2.0 + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 + Local filesystem for scratch_dir Grid_pts file = ./libxc-h2o-camb3lyp-pol.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 3148677 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.53 6532434 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 26.13 26127548 + Stack Space remaining (MW): 26.21 26214044 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4162714228 -8.56D+01 3.52D-07 1.57D-10 2.5 - d= 0,ls=0.0,diis 2 -76.4162714229 -5.95D-11 1.20D-07 4.72D-11 2.9 + d= 0,ls=0.0,diis 1 -76.4162726690 -8.56D+01 3.51D-07 1.57D-10 0.6 + d= 0,ls=0.0,diis 2 -76.4162726691 -5.94D-11 1.20D-07 4.72D-11 0.7 - Total DFT energy = -76.416271422861 - One electron energy = -122.944922329044 - Coulomb energy = 46.631784762137 - Exchange-Corr. energy = -9.295228524611 + Total DFT energy = -76.416272669068 + One electron energy = -122.944928312523 + Coulomb energy = 46.631791356769 + Exchange-Corr. energy = -9.295230381970 Nuclear repulsion energy = 9.192094668657 - Numeric. integr. density = 9.999999202411 - - Total iterative time = 1.0s + Numeric. integr. density = 10.000001828028 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.923253D+01 - MO Center= -1.1D-14, -1.5D-14, 1.2D-01, r^2= 1.5D-02 + MO Center= 1.9D-16, 2.6D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004442 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.103974D+00 - MO Center= -1.9D-11, -1.6D-11, -8.0D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-1.103975D+00 + MO Center= 2.8D-13, -7.2D-17, -8.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.447603 1 O s 3 0.344780 1 O s - 24 0.216694 2 H s 33 0.216694 3 H s - 7 -0.110366 1 O pz 4 0.058714 1 O s + 2 0.447603 1 O s 3 0.344779 1 O s + 24 0.216693 2 H s 33 0.216693 3 H s + 7 -0.110368 1 O pz 4 0.058713 1 O s 27 -0.036809 2 H px 36 0.036809 3 H px - - Vector 3 Occ=2.000000D+00 E=-6.096255D-01 - MO Center= -6.1D-11, 6.8D-11, -9.3D-02, r^2= 7.7D-01 + + Vector 3 Occ=2.000000D+00 E=-6.096261D-01 + MO Center= -3.8D-12, -3.8D-17, -9.3D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.517739 1 O px 24 0.361347 2 H s - 33 -0.361347 3 H s 8 0.143761 1 O px - 25 0.143431 2 H s 34 -0.143431 3 H s - 22 -0.043686 1 O d 1 29 0.031542 2 H pz + 5 0.517740 1 O px 24 0.361347 2 H s + 33 -0.361347 3 H s 8 0.143760 1 O px + 25 0.143432 2 H s 34 -0.143432 3 H s + 22 -0.043687 1 O d 1 29 0.031542 2 H pz 38 -0.031542 3 H pz 17 0.026577 1 O d 1 - - Vector 4 Occ=2.000000D+00 E=-4.682987D-01 - MO Center= 1.5D-11, 3.8D-11, 1.8D-01, r^2= 7.4D-01 + + Vector 4 Occ=2.000000D+00 E=-4.682985D-01 + MO Center= 9.4D-13, 5.0D-16, 1.8D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.554774 1 O pz 3 0.329944 1 O s + 7 0.554774 1 O pz 3 0.329945 1 O s 10 0.293456 1 O pz 24 -0.207009 2 H s - 33 -0.207009 3 H s 2 0.164671 1 O s - 4 0.118301 1 O s 25 -0.074987 2 H s + 33 -0.207009 3 H s 2 0.164670 1 O s + 4 0.118302 1 O s 25 -0.074987 2 H s 34 -0.074987 3 H s 13 0.047159 1 O pz - - Vector 5 Occ=2.000000D+00 E=-3.922862D-01 - MO Center= 3.1D-11, -1.0D-10, 7.2D-02, r^2= 7.2D-01 + + Vector 5 Occ=2.000000D+00 E=-3.922854D-01 + MO Center= -2.8D-13, -2.3D-16, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.634247 1 O py 9 0.416384 1 O py + 6 0.634247 1 O py 9 0.416385 1 O py 12 0.089327 1 O py 31 0.029147 2 H py 40 0.029147 3 H py 28 0.027306 2 H py 37 0.027306 3 H py - - Vector 6 Occ=0.000000D+00 E= 3.093450D-03 - MO Center= -2.2D-08, -2.2D-09, -7.7D-01, r^2= 8.9D+00 + + Vector 6 Occ=0.000000D+00 E= 3.092064D-03 + MO Center= -6.5D-08, -1.7D-15, -7.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.886592 1 O s 26 -0.667670 2 H s - 35 -0.667670 3 H s 25 -0.335720 2 H s - 34 -0.335720 3 H s 3 0.244948 1 O s - 10 -0.131107 1 O pz 7 -0.111844 1 O pz - 2 0.100589 1 O s 13 -0.093681 1 O pz - - Vector 7 Occ=0.000000D+00 E= 4.022234D-02 - MO Center= 1.3D-08, 2.8D-10, -7.7D-01, r^2= 1.4D+01 + 4 0.886677 1 O s 26 -0.667684 2 H s + 35 -0.667684 3 H s 25 -0.335752 2 H s + 34 -0.335752 3 H s 3 0.244957 1 O s + 10 -0.131111 1 O pz 7 -0.111843 1 O pz + 2 0.100586 1 O s 13 -0.093698 1 O pz + + Vector 7 Occ=0.000000D+00 E= 4.022097D-02 + MO Center= 4.1D-08, -2.4D-16, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.698148 2 H s 35 -2.698148 3 H s - 11 -0.651685 1 O px 25 0.471658 2 H s - 34 -0.471658 3 H s 8 -0.151983 1 O px - 5 -0.118693 1 O px 32 0.076006 2 H pz - 41 -0.076006 3 H pz 30 -0.041858 2 H px - - Vector 8 Occ=0.000000D+00 E= 1.289025D-01 - MO Center= 2.5D-09, 1.2D-09, 2.2D-01, r^2= 9.1D+00 + 26 2.698190 2 H s 35 -2.698190 3 H s + 11 -0.651733 1 O px 25 0.471708 2 H s + 34 -0.471708 3 H s 8 -0.151992 1 O px + 5 -0.118691 1 O px 32 0.076018 2 H pz + 41 -0.076018 3 H pz 30 -0.041869 2 H px + + Vector 8 Occ=0.000000D+00 E= 1.289008D-01 + MO Center= -2.3D-09, -1.6D-15, 2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.837509 1 O s 13 -1.590930 1 O pz - 25 -1.411145 2 H s 34 -1.411145 3 H s - 26 -0.780151 2 H s 35 -0.780151 3 H s - 30 0.331986 2 H px 39 -0.331986 3 H px - 3 0.264765 1 O s 7 0.235902 1 O pz - - Vector 9 Occ=0.000000D+00 E= 1.512377D-01 - MO Center= -4.1D-11, 1.6D-10, 3.2D-01, r^2= 6.1D+00 + 4 3.837622 1 O s 13 -1.590904 1 O pz + 25 -1.411167 2 H s 34 -1.411167 3 H s + 26 -0.780172 2 H s 35 -0.780172 3 H s + 30 0.332002 2 H px 39 -0.332002 3 H px + 3 0.264766 1 O s 7 0.235903 1 O pz + + Vector 9 Occ=0.000000D+00 E= 1.512378D-01 + MO Center= 2.5D-12, 4.4D-15, 3.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.357364 1 O py 9 -0.258863 1 O py 6 -0.224357 1 O py 31 -0.213735 2 H py 40 -0.213735 3 H py 20 -0.044930 1 O d -1 - - Vector 10 Occ=0.000000D+00 E= 1.645276D-01 - MO Center= -1.5D-08, 1.7D-10, -8.0D-02, r^2= 7.5D+00 + + Vector 10 Occ=0.000000D+00 E= 1.645265D-01 + MO Center= -3.5D-08, -5.0D-17, -8.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.642834 1 O s 13 0.862955 1 O pz - 26 -0.591199 2 H s 35 -0.591199 3 H s - 32 -0.345115 2 H pz 41 -0.345115 3 H pz - 30 0.324959 2 H px 39 -0.324959 3 H px - 2 -0.186486 1 O s 3 -0.181555 1 O s - - Vector 11 Occ=0.000000D+00 E= 1.850833D-01 - MO Center= 1.8D-08, -4.8D-10, -4.4D-01, r^2= 1.0D+01 + 4 1.642726 1 O s 13 0.863010 1 O pz + 26 -0.591167 2 H s 35 -0.591167 3 H s + 32 -0.345111 2 H pz 41 -0.345111 3 H pz + 30 0.324949 2 H px 39 -0.324949 3 H px + 2 -0.186483 1 O s 3 -0.181557 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.850809D-01 + MO Center= 5.4D-08, -2.2D-16, -4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.808729 2 H s 35 -2.808729 3 H s - 11 -2.394623 1 O px 25 1.738131 2 H s - 34 -1.738131 3 H s 30 -0.594643 2 H px - 39 -0.594643 3 H px 32 0.567448 2 H pz - 41 -0.567448 3 H pz 5 0.294641 1 O px - - Vector 12 Occ=0.000000D+00 E= 2.146402D-01 - MO Center= 4.5D-09, -9.7D-11, 2.1D-01, r^2= 4.9D+00 + 26 2.808723 2 H s 35 -2.808723 3 H s + 11 -2.394679 1 O px 25 1.738201 2 H s + 34 -1.738201 3 H s 30 -0.594645 2 H px + 39 -0.594645 3 H px 32 0.567452 2 H pz + 41 -0.567452 3 H pz 5 0.294638 1 O px + + Vector 12 Occ=0.000000D+00 E= 2.146399D-01 + MO Center= 1.9D-09, -1.6D-16, 2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.925906 1 O px 25 -1.830938 2 H s - 34 1.830938 3 H s 26 -0.684130 2 H s - 35 0.684130 3 H s 8 0.331759 1 O px - 32 0.222287 2 H pz 41 -0.222287 3 H pz - 24 -0.197575 2 H s 33 0.197575 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.626931D-01 - MO Center= -9.0D-10, -3.1D-10, -1.6D-01, r^2= 4.7D+00 + 11 1.925853 1 O px 25 -1.830907 2 H s + 34 1.830907 3 H s 26 -0.684055 2 H s + 35 0.684055 3 H s 8 0.331760 1 O px + 32 0.222296 2 H pz 41 -0.222296 3 H pz + 24 -0.197576 2 H s 33 0.197576 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.626928D-01 + MO Center= 9.0D-10, -2.3D-15, -1.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.572705 1 O s 25 -2.318712 2 H s - 34 -2.318712 3 H s 13 -0.593189 1 O pz - 32 -0.491127 2 H pz 41 -0.491127 3 H pz - 26 -0.337297 2 H s 35 -0.337297 3 H s - 30 -0.313678 2 H px 39 0.313678 3 H px - + 4 4.572707 1 O s 25 -2.318722 2 H s + 34 -2.318722 3 H s 13 -0.593195 1 O pz + 32 -0.491125 2 H pz 41 -0.491125 3 H pz + 26 -0.337291 2 H s 35 -0.337291 3 H s + 30 -0.313677 2 H px 39 0.313677 3 H px + Vector 14 Occ=0.000000D+00 E= 3.163955D-01 - MO Center= -1.0D-10, 1.0D-09, -5.1D-01, r^2= 3.9D+00 + MO Center= 2.8D-11, 4.1D-16, -5.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.115138 2 H py 40 -1.115138 3 H py 19 -0.096814 1 O d -2 14 0.036673 1 O d -2 - - Vector 15 Occ=0.000000D+00 E= 3.306023D-01 - MO Center= -1.4D-09, 4.2D-10, -1.4D-01, r^2= 4.9D+00 + + Vector 15 Occ=0.000000D+00 E= 3.306020D-01 + MO Center= 1.1D-09, -2.4D-16, -1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.585543 1 O s 25 -2.367317 2 H s - 34 -2.367317 3 H s 13 -1.912715 1 O pz + 4 4.585528 1 O s 25 -2.367314 2 H s + 34 -2.367314 3 H s 13 -1.912713 1 O pz 10 -0.720612 1 O pz 32 0.651920 2 H pz - 41 0.651920 3 H pz 30 0.389812 2 H px - 39 -0.389812 3 H px 26 -0.341350 2 H s - + 41 0.651920 3 H pz 30 0.389816 2 H px + 39 -0.389816 3 H px 26 -0.341346 2 H s + Vector 16 Occ=0.000000D+00 E= 3.603055D-01 - MO Center= 1.1D-10, 3.2D-10, -3.7D-01, r^2= 4.2D+00 + MO Center= -2.8D-11, 5.6D-16, -3.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.230606 1 O py 31 -1.181667 2 H py 40 -1.181667 3 H py 9 0.603247 1 O py 6 0.171318 1 O py 20 -0.042779 1 O d -1 - - Vector 17 Occ=0.000000D+00 E= 4.752096D-01 - MO Center= 1.4D-09, 8.2D-11, -3.9D-01, r^2= 5.3D+00 + + Vector 17 Occ=0.000000D+00 E= 4.752091D-01 + MO Center= 7.9D-11, -1.3D-16, -3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.189072 1 O px 30 -2.079061 2 H px - 39 -2.079061 3 H px 32 -1.159923 2 H pz - 41 1.159923 3 H pz 26 -0.950358 2 H s - 35 0.950358 3 H s 25 0.871150 2 H s - 34 -0.871150 3 H s 8 0.220141 1 O px - - Vector 18 Occ=0.000000D+00 E= 5.478244D-01 - MO Center= 5.7D-09, -6.8D-11, -6.1D-01, r^2= 4.8D+00 + 11 2.189077 1 O px 30 -2.079038 2 H px + 39 -2.079038 3 H px 32 -1.159933 2 H pz + 41 1.159933 3 H pz 26 -0.950353 2 H s + 35 0.950353 3 H s 25 0.871098 2 H s + 34 -0.871098 3 H s 8 0.220152 1 O px + + Vector 18 Occ=0.000000D+00 E= 5.478230D-01 + MO Center= 1.3D-09, 2.1D-16, -6.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.394431 1 O s 25 -3.023212 2 H s - 34 -3.023212 3 H s 3 2.566241 1 O s - 30 1.304194 2 H px 39 -1.304194 3 H px + 4 5.394400 1 O s 25 -3.023200 2 H s + 34 -3.023200 3 H s 3 2.566241 1 O s + 30 1.304192 2 H px 39 -1.304192 3 H px 32 -1.151885 2 H pz 41 -1.151885 3 H pz - 26 -0.576364 2 H s 35 -0.576364 3 H s - - Vector 19 Occ=0.000000D+00 E= 5.676629D-01 - MO Center= -6.0D-09, -3.3D-10, -3.8D-01, r^2= 5.1D+00 + 26 -0.576358 2 H s 35 -0.576358 3 H s + + Vector 19 Occ=0.000000D+00 E= 5.676619D-01 + MO Center= -6.5D-11, 1.4D-17, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 7.529907 2 H s 34 -7.529907 3 H s - 30 -3.169685 2 H px 39 -3.169685 3 H px - 11 -2.088579 1 O px 32 1.552645 2 H pz - 41 -1.552645 3 H pz 8 -1.498755 1 O px - 26 1.418508 2 H s 35 -1.418508 3 H s - - Vector 20 Occ=0.000000D+00 E= 6.773911D-01 - MO Center= -1.8D-09, 3.2D-11, -1.3D-01, r^2= 3.3D+00 + 25 7.529916 2 H s 34 -7.529916 3 H s + 30 -3.169701 2 H px 39 -3.169701 3 H px + 11 -2.088557 1 O px 32 1.552636 2 H pz + 41 -1.552636 3 H pz 8 -1.498755 1 O px + 26 1.418487 2 H s 35 -1.418487 3 H s + + Vector 20 Occ=0.000000D+00 E= 6.773910D-01 + MO Center= 1.0D-09, 6.1D-16, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.692663 2 H s 34 -4.692663 3 H s - 11 -1.801890 1 O px 30 -1.110221 2 H px - 39 -1.110221 3 H px 8 -0.724159 1 O px - 22 -0.654191 1 O d 1 26 0.495715 2 H s - 35 -0.495715 3 H s 24 -0.444881 2 H s - - Vector 21 Occ=0.000000D+00 E= 7.956305D-01 - MO Center= 1.4D-09, -7.7D-10, -2.6D-01, r^2= 2.9D+00 + 25 4.692643 2 H s 34 -4.692643 3 H s + 11 -1.801878 1 O px 30 -1.110215 2 H px + 39 -1.110215 3 H px 8 -0.724156 1 O px + 22 -0.654191 1 O d 1 26 0.495703 2 H s + 35 -0.495703 3 H s 24 -0.444882 2 H s + + Vector 21 Occ=0.000000D+00 E= 7.956304D-01 + MO Center= 2.1D-11, -8.4D-17, -2.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.455558 1 O s 25 -3.681444 2 H s - 34 -3.681444 3 H s 13 -1.355011 1 O pz - 3 1.196591 1 O s 23 0.685928 1 O d 2 + 4 5.455549 1 O s 25 -3.681441 2 H s + 34 -3.681441 3 H s 13 -1.355010 1 O pz + 3 1.196590 1 O s 23 0.685928 1 O d 2 24 0.544424 2 H s 33 0.544424 3 H s - 32 -0.387717 2 H pz 41 -0.387717 3 H pz - - Vector 22 Occ=0.000000D+00 E= 9.626860D-01 - MO Center= 2.2D-10, 2.3D-10, 4.1D-01, r^2= 2.0D+00 + 32 -0.387716 2 H pz 41 -0.387716 3 H pz + + Vector 22 Occ=0.000000D+00 E= 9.626863D-01 + MO Center= 6.2D-12, 1.5D-16, 4.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.091654 1 O d -1 12 -0.765218 1 O py - 31 0.576385 2 H py 40 0.576385 3 H py - 6 -0.244525 1 O py 9 0.055918 1 O py - - Vector 23 Occ=0.000000D+00 E= 9.758169D-01 - MO Center= -8.1D-11, 2.3D-10, 4.1D-01, r^2= 2.0D+00 + 20 1.091655 1 O d -1 12 -0.765218 1 O py + 31 0.576386 2 H py 40 0.576386 3 H py + 6 -0.244524 1 O py 9 0.055916 1 O py + + Vector 23 Occ=0.000000D+00 E= 9.758171D-01 + MO Center= 4.6D-12, -7.5D-17, 4.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.106284 1 O d 0 4 1.090936 1 O s - 25 -0.765828 2 H s 34 -0.765828 3 H s - 32 -0.699537 2 H pz 41 -0.699537 3 H pz - 3 0.638172 1 O s 13 0.499476 1 O pz - 10 -0.176087 1 O pz 7 0.169516 1 O pz - + 21 -1.106284 1 O d 0 4 1.090927 1 O s + 25 -0.765824 2 H s 34 -0.765824 3 H s + 32 -0.699536 2 H pz 41 -0.699536 3 H pz + 3 0.638171 1 O s 13 0.499478 1 O pz + 10 -0.176086 1 O pz 7 0.169515 1 O pz + Vector 24 Occ=0.000000D+00 E= 1.011234D+00 - MO Center= -6.2D-10, 7.9D-10, -1.8D-02, r^2= 2.1D+00 + MO Center= -2.7D-12, -6.7D-17, -1.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.222811 1 O d -2 31 -0.770196 2 H py 40 0.770196 3 H py 28 0.043728 2 H py 37 -0.043728 3 H py - - Vector 25 Occ=0.000000D+00 E= 1.125707D+00 - MO Center= -3.8D-10, 1.3D-09, -1.6D-01, r^2= 2.0D+00 + + Vector 25 Occ=0.000000D+00 E= 1.125706D+00 + MO Center= -1.5D-10, -2.6D-17, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.512863 1 O s 25 -2.528662 2 H s - 34 -2.528662 3 H s 3 1.525207 1 O s - 10 -1.264677 1 O pz 13 -0.789860 1 O pz + 4 3.512860 1 O s 25 -2.528661 2 H s + 34 -2.528661 3 H s 3 1.525210 1 O s + 10 -1.264677 1 O pz 13 -0.789859 1 O pz 23 -0.765207 1 O d 2 30 0.723106 2 H px 39 -0.723106 3 H px 7 0.574023 1 O pz - - Vector 26 Occ=0.000000D+00 E= 1.255406D+00 - MO Center= -4.7D-11, 6.5D-10, -2.1D-01, r^2= 1.6D+00 + + Vector 26 Occ=0.000000D+00 E= 1.255407D+00 + MO Center= -4.6D-12, 3.9D-16, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.632738 1 O py 6 -0.953252 1 O py + 9 1.632738 1 O py 6 -0.953253 1 O py 31 -0.626388 2 H py 40 -0.626388 3 H py - 20 -0.451562 1 O d -1 12 0.171242 1 O py - + 20 -0.451561 1 O d -1 12 0.171241 1 O py + Vector 27 Occ=0.000000D+00 E= 1.281297D+00 - MO Center= 1.3D-09, -5.1D-10, 2.7D-01, r^2= 2.0D+00 + MO Center= -2.0D-10, 1.7D-16, 2.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 4.761484 2 H s 34 -4.761484 3 H s - 8 -2.056658 1 O px 30 -1.350491 2 H px + 8 -2.056660 1 O px 30 -1.350491 2 H px 39 -1.350491 3 H px 32 1.167265 2 H pz - 41 -1.167265 3 H pz 11 -1.147667 1 O px - 22 0.775405 1 O d 1 5 0.606251 1 O px - + 41 -1.167265 3 H pz 11 -1.147666 1 O px + 22 0.775404 1 O d 1 5 0.606252 1 O px + Vector 28 Occ=0.000000D+00 E= 1.375494D+00 - MO Center= -5.7D-10, -1.7D-09, 2.4D-01, r^2= 1.7D+00 + MO Center= 5.2D-10, -5.4D-16, 2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -1.572589 1 O pz 4 1.431338 1 O s + 10 -1.572590 1 O pz 4 1.431337 1 O s 24 -0.883682 2 H s 33 -0.883682 3 H s 23 0.814404 1 O d 2 7 0.653032 1 O pz - 2 0.517466 1 O s 3 -0.440716 1 O s + 2 0.517465 1 O s 3 -0.440713 1 O s 25 -0.289663 2 H s 34 -0.289663 3 H s - + Vector 29 Occ=0.000000D+00 E= 1.805712D+00 - MO Center= -7.0D-10, -1.6D-09, -3.0D-01, r^2= 1.7D+00 + MO Center= 8.1D-12, -2.7D-16, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.042528 1 O px 25 -0.796643 2 H s - 34 0.796643 3 H s 8 0.778223 1 O px - 22 0.672427 1 O d 1 29 0.659137 2 H pz - 38 -0.659137 3 H pz 32 -0.652138 2 H pz - 41 0.652138 3 H pz 27 0.494316 2 H px - + 11 1.042526 1 O px 25 -0.796638 2 H s + 34 0.796638 3 H s 8 0.778223 1 O px + 22 0.672428 1 O d 1 29 0.659138 2 H pz + 38 -0.659138 3 H pz 32 -0.652137 2 H pz + 41 0.652137 3 H pz 27 0.494315 2 H px + Vector 30 Occ=0.000000D+00 E= 1.821802D+00 - MO Center= 1.1D-10, 1.4D-09, -2.6D-01, r^2= 1.5D+00 + MO Center= 4.8D-12, 4.6D-16, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 -0.947846 2 H py 37 0.947846 3 H py 19 0.877335 1 O d -2 31 0.088193 2 H py 40 -0.088193 3 H py 14 -0.071885 1 O d -2 - - Vector 31 Occ=0.000000D+00 E= 1.916269D+00 - MO Center= 2.4D-10, 2.2D-10, -4.1D-01, r^2= 1.4D+00 + + Vector 31 Occ=0.000000D+00 E= 1.916268D+00 + MO Center= -4.8D-12, -9.8D-18, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.993673 2 H py 37 0.993673 3 H py 9 -0.786271 1 O py 20 0.701369 1 O d -1 12 0.173674 1 O py 31 -0.085308 2 H py - 40 -0.085308 3 H py 15 -0.061775 1 O d -1 - + 40 -0.085308 3 H py 15 -0.061774 1 O d -1 + Vector 32 Occ=0.000000D+00 E= 2.178353D+00 - MO Center= -1.3D-09, 9.4D-11, -2.1D-01, r^2= 1.6D+00 + MO Center= 2.7D-10, -5.4D-17, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.737532 1 O s 4 1.319822 1 O s - 21 -1.288732 1 O d 0 25 -1.064002 2 H s - 34 -1.064002 3 H s 29 -0.959255 2 H pz - 38 -0.959255 3 H pz 23 0.738512 1 O d 2 - 2 -0.655541 1 O s 27 -0.639410 2 H px - + 3 1.737538 1 O s 4 1.319825 1 O s + 21 -1.288731 1 O d 0 25 -1.064004 2 H s + 34 -1.064004 3 H s 29 -0.959253 2 H pz + 38 -0.959253 3 H pz 23 0.738512 1 O d 2 + 2 -0.655545 1 O s 27 -0.639411 2 H px + Vector 33 Occ=0.000000D+00 E= 2.215285D+00 - MO Center= -3.3D-09, 9.1D-11, -3.5D-01, r^2= 1.4D+00 + MO Center= -6.5D-11, -9.5D-16, -3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.579693 2 H s 34 -2.579693 3 H s - 8 -1.904096 1 O px 30 -1.208930 2 H px - 39 -1.208930 3 H px 5 0.917128 1 O px + 25 2.579696 2 H s 34 -2.579696 3 H s + 8 -1.904099 1 O px 30 -1.208931 2 H px + 39 -1.208931 3 H px 5 0.917127 1 O px 27 0.710676 2 H px 36 0.710676 3 H px - 24 0.643413 2 H s 33 -0.643413 3 H s - - Vector 34 Occ=0.000000D+00 E= 2.359966D+00 - MO Center= 4.2D-09, 1.7D-10, -3.9D-01, r^2= 1.4D+00 + 24 0.643415 2 H s 33 -0.643415 3 H s + + Vector 34 Occ=0.000000D+00 E= 2.359964D+00 + MO Center= -4.8D-10, 5.2D-18, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.041684 1 O s 2 -1.618469 1 O s - 4 1.394733 1 O s 25 -0.997342 2 H s - 34 -0.997342 3 H s 1 -0.720217 1 O s - 29 0.586858 2 H pz 30 0.585147 2 H px - 38 0.586858 3 H pz 39 -0.585147 3 H px - + 3 2.041688 1 O s 2 -1.618469 1 O s + 4 1.394734 1 O s 25 -0.997343 2 H s + 34 -0.997343 3 H s 1 -0.720217 1 O s + 29 0.586861 2 H pz 30 0.585147 2 H px + 38 0.586861 3 H pz 39 -0.585147 3 H px + Vector 35 Occ=0.000000D+00 E= 2.471252D+00 - MO Center= 5.9D-09, -4.8D-10, -2.2D-01, r^2= 1.6D+00 + MO Center= 6.9D-10, -3.4D-16, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.461478 2 H s 34 -4.461478 3 H s - 8 -3.798879 1 O px 24 2.186834 2 H s - 33 -2.186834 3 H s 22 -1.966389 1 O d 1 - 30 -1.313194 2 H px 39 -1.313194 3 H px - 11 -1.193079 1 O px 29 0.633524 2 H pz - + 25 4.461470 2 H s 34 -4.461470 3 H s + 8 -3.798875 1 O px 24 2.186833 2 H s + 33 -2.186833 3 H s 22 -1.966388 1 O d 1 + 30 -1.313192 2 H px 39 -1.313192 3 H px + 11 -1.193077 1 O px 29 0.633524 2 H pz + Vector 36 Occ=0.000000D+00 E= 2.716559D+00 - MO Center= -3.3D-09, -3.0D-13, -1.4D-01, r^2= 1.7D+00 + MO Center= -2.7D-10, 4.5D-17, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.736404 1 O s 4 4.452285 1 O s - 25 -3.226243 2 H s 34 -3.226243 3 H s - 10 -2.388540 1 O pz 24 -1.689310 2 H s - 33 -1.689310 3 H s 2 -1.394439 1 O s - 27 0.910996 2 H px 36 -0.910996 3 H px - - Vector 37 Occ=0.000000D+00 E= 3.361833D+00 - MO Center= -4.8D-11, 6.0D-11, 1.3D-01, r^2= 7.4D-01 + 3 5.736398 1 O s 4 4.452277 1 O s + 25 -3.226238 2 H s 34 -3.226238 3 H s + 10 -2.388538 1 O pz 24 -1.689310 2 H s + 33 -1.689310 3 H s 2 -1.394435 1 O s + 27 0.910997 2 H px 36 -0.910997 3 H px + + Vector 37 Occ=0.000000D+00 E= 3.361834D+00 + MO Center= -3.5D-13, 8.0D-17, 1.3D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.193618 1 O d -1 20 -0.678432 1 O d -1 @@ -1356,45 +1359,45 @@ task dft property 40 -0.307454 3 H py 9 0.164802 1 O py 28 0.108748 2 H py 37 0.108748 3 H py 6 -0.046048 1 O py - - Vector 38 Occ=0.000000D+00 E= 3.375768D+00 - MO Center= 3.4D-11, -3.8D-11, 1.3D-01, r^2= 7.6D-01 + + Vector 38 Occ=0.000000D+00 E= 3.375769D+00 + MO Center= -4.3D-13, -5.8D-17, 1.3D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.194172 1 O d 0 3 0.647071 1 O s 21 -0.624142 1 O d 0 32 -0.320602 2 H pz - 41 -0.320602 3 H pz 4 0.264682 1 O s - 13 0.242381 1 O pz 25 -0.221908 2 H s - 34 -0.221908 3 H s 2 -0.186536 1 O s - + 41 -0.320602 3 H pz 4 0.264681 1 O s + 13 0.242381 1 O pz 25 -0.221907 2 H s + 34 -0.221907 3 H s 2 -0.186536 1 O s + Vector 39 Occ=0.000000D+00 E= 3.388675D+00 - MO Center= 1.6D-10, -9.7D-12, 8.0D-02, r^2= 7.5D-01 + MO Center= 1.9D-13, 2.7D-16, 8.0D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.206249 1 O d -2 19 -0.706047 1 O d -2 31 0.333385 2 H py 40 -0.333385 3 H py 28 -0.130631 2 H py 37 0.130631 3 H py - + Vector 40 Occ=0.000000D+00 E= 3.697857D+00 - MO Center= 2.0D-11, -5.8D-11, 2.3D-03, r^2= 8.6D-01 + MO Center= 5.4D-12, -4.4D-17, 2.3D-03, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.570564 1 O s 4 1.648341 1 O s - 10 -1.451849 1 O pz 25 -1.339146 2 H s - 34 -1.339146 3 H s 24 -1.280331 2 H s + 3 3.570566 1 O s 4 1.648342 1 O s + 10 -1.451850 1 O pz 25 -1.339147 2 H s + 34 -1.339147 3 H s 24 -1.280331 2 H s 33 -1.280331 3 H s 18 1.215938 1 O d 2 27 0.706795 2 H px 36 -0.706795 3 H px - - Vector 41 Occ=0.000000D+00 E= 3.963339D+00 - MO Center= -5.3D-10, -3.1D-10, 4.0D-02, r^2= 8.7D-01 + + Vector 41 Occ=0.000000D+00 E= 3.963338D+00 + MO Center= -2.0D-11, 5.7D-18, 4.0D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -2.506325 2 H s 34 2.506325 3 H s - 8 2.457455 1 O px 24 -1.528997 2 H s + 25 -2.506328 2 H s 34 2.506328 3 H s + 8 2.457456 1 O px 24 -1.528997 2 H s 33 1.528997 3 H s 17 1.330184 1 O d 1 - 30 0.696804 2 H px 39 0.696804 3 H px + 30 0.696805 2 H px 39 0.696805 3 H px 27 0.676215 2 H px 36 0.676215 3 H px - + center of mass -------------- @@ -1405,25 +1408,25 @@ task dft property 2.197735387303 0.000000000000 0.000000000000 0.000000000000 6.322357589609 0.000000000000 0.000000000000 0.000000000000 4.124622202307 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.744447 -0.372223 -0.372223 0.000000 - - 2 2 0 0 -3.379071 -3.735834 -3.735834 4.092598 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.744449 -0.372225 -0.372225 0.000000 + + 2 2 0 0 -3.379067 -3.735832 -3.735832 4.092598 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.815550 -2.907775 -2.907775 0.000000 + 2 0 2 0 -5.815555 -2.907778 -2.907778 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.841260 -3.402820 -3.402820 1.964381 - + 2 0 0 2 -4.841259 -3.402820 -3.402820 1.964381 + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -1461,7 +1464,7 @@ task dft property frequency in a.u.: 0.0000000E+00 Perturbing field: electric Using El. Dipole Length Gauge - + Setting up CPKS with frequency omega = 0.00000000 a.u. STATIC response @@ -1469,8 +1472,8 @@ task dft property int_init: cando_txs set to always be F NWChem CPHF Module ------------------ - - + + int_init: cando_txs set to always be F scftype = RHF nclosed = 5 @@ -1482,7 +1485,7 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 7.0603673197873128E-006 + SCF residual: 7.060542842113408E-006 Iterative solution of linear equations @@ -1491,29 +1494,29 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 3.4 + Start time 0.8 iter nsub residual time ---- ------ -------- --------- - 1 3 1.37D+00 4.5 - 2 6 1.32D+00 5.6 - 3 9 1.58D-01 6.8 - 4 12 1.99D-02 7.8 - 5 15 1.40D-03 8.7 - 6 18 1.37D-04 9.4 - 7 21 1.36D-05 10.4 + 1 3 1.37D+00 0.9 + 2 6 1.32D+00 1.1 + 3 9 1.58D-01 1.3 + 4 12 1.99D-02 1.4 + 5 15 1.40D-03 1.6 + 6 18 1.37D-04 1.8 + 7 21 1.36D-05 1.9 int_init: cando_txs set to always be F Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 9.8990 0.0000 0.0000 - 2 0.0000 8.7271 0.0000 - 3 0.0000 0.0000 9.1315 + 1 9.8990 -0.0000 -0.0000 + 2 -0.0000 8.7271 -0.0000 + 3 -0.0000 -0.0000 9.1315 ------------------------------------------ - average: 9.25250 + I 0.00000 + average: 9.25251 + I 0.00000 DFT Linear Response polarizability / au @@ -1521,13 +1524,13 @@ Iterative solution of linear equations Wavelength = -999999.0000000 / nm X Y Z ----------------------------------------------- - X 9.8989517 0.0000000 0.0000000 - Y 0.0000000 8.7270686 0.0000000 - Z 0.0000000 0.0000000 9.1314737 + X 9.8989544 -0.0000000 -0.0000000 + Y -0.0000000 8.7271014 -0.0000000 + Z -0.0000000 -0.0000000 9.1314799 ----------------------------------------------- - Eigenvalues = 9.8989517 8.7270686 9.1314737 - Isotropic = 9.2524980 - Anisotropic = 1.0309888 + Eigenvalues = 9.8989544 8.7271014 9.1314799 + Isotropic = 9.2525119 + Anisotropic = 1.0309652 ----------------------------------------------- Magnetic Dipole Response Matrix (nonzero elements): @@ -1553,71 +1556,54 @@ Iterative solution of linear equations Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0976012 - Dipole moment 0.7444468558 A.U. - DMX 0.0000000001 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7444468558 DMZEFC 0.0000000000 + Dipole moment 0.7444492279 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7444492279 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7444468558 A.U. + Total dipole 0.7444492279 A.U. - Dipole moment 1.8922094686 Debye(s) - DMX 0.0000000003 DMXEFC 0.0000000000 - DMY 0.0000000001 DMYEFC 0.0000000000 - DMZ -1.8922094686 DMZEFC 0.0000000000 + Dipole moment 1.8922154980 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8922154980 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8922094686 DEBYE(S) + Total dipole 1.8922154980 DEBYE(S) 1 a.u. = 2.541766 Debyes - Task times cpu: 6.5s wall: 8.5s + Task times cpu: 1.5s wall: 1.5s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 631 619 2.02e+05 9373 2.33e+05 179 0 1057 -number of processes/call -2.91e+11 5.05e+13 -6.84e+12 0.00e+00 0.00e+00 -bytes total: 7.18e+07 7.71e+06 7.50e+07 3.28e+02 0.00e+00 8.46e+03 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 524472 bytes MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 70, address 0x55818c80ac28: - type of elements: double precision - number of elements: 6291456 - address of client space: 0x55818c80ac80 - index for client space: 6455563 - total number of bytes: 50331744 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 23 62 - current total bytes 50331744 0 - maximum total bytes 52598096 22511576 - maximum total K-bytes 52599 22512 - maximum total M-bytes 53 23 - - - NWChem Input Module - ------------------- - - - - - + current number of blocks 0 0 + maximum number of blocks 22 62 + current total bytes 0 0 + maximum total bytes 694784 22511528 + maximum total K-bytes 695 22512 + maximum total M-bytes 1 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -1643,27 +1629,28 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 8.0s wall: 10.4s + Total times cpu: 2.0s wall: 2.0s diff --git a/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out b/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out index e9b540c472..04d7cdb541 100644 --- a/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out +++ b/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out @@ -1,4 +1,5 @@ - argument 1 = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -53,7 +54,7 @@ task dft - Northwest Computational Chemistry Package (NWChem) 7.0.1 + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- @@ -61,7 +62,7 @@ task dft Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2020 + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -86,21 +87,21 @@ task dft Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem-cache1/bin/MACX64/nwchem - date = Thu Jul 1 11:26:44 2021 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 23:16:04 2026 - compiled = Wed_Jun_30_22:43:23_2021 - source = /Users/edo/nwchem/nwchem-cache1 - nwchem branch = 7.0.0 - nwchem revision = 81fb0583ab - ga revision = 5.8.0 + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 use scalapack = T - input = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw prefix = libxc_he2p_wb97. data base = ./libxc_he2p_wb97.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -108,10 +109,10 @@ task dft Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -261,7 +262,7 @@ task dft fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 + maximum number of steps (nptopt) = 40 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 @@ -420,7 +421,7 @@ task dft XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -438,7 +439,7 @@ task dft Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 + he 0.35 70 10.0 590 Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 @@ -527,43 +528,44 @@ task dft 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + Local filesystem for scratch_dir Grid_pts file = ./libxc_he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1003483 + Max. records in memory = 5 Max. recs in file = 3148677 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909836 - Stack Space remaining (MW): 13.11 13106708 + Heap Space remaining (MW): 26.15 26152262 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0027212051 -6.77D+00 2.17D-03 5.00D-02 0.3 + d= 0,ls=0.0,diis 1 -5.0027230943 -6.77D+00 2.17D-03 5.00D-02 0.3 3.64D-04 2.88D-03 - d= 0,ls=0.0,diis 2 -5.0112205271 -8.50D-03 2.86D-04 3.20D-04 0.5 + d= 0,ls=0.0,diis 2 -5.0112219889 -8.50D-03 2.86D-04 3.20D-04 0.4 1.38D-04 5.19D-04 - d= 0,ls=0.0,diis 3 -5.0114132426 -1.93D-04 6.88D-05 1.43D-05 0.6 + d= 0,ls=0.0,diis 3 -5.0114146868 -1.93D-04 6.87D-05 1.43D-05 0.4 4.44D-05 2.01D-05 - d= 0,ls=0.0,diis 4 -5.0114230682 -9.83D-06 2.29D-06 2.05D-08 0.8 + d= 0,ls=0.0,diis 4 -5.0114245078 -9.82D-06 2.29D-06 2.05D-08 0.5 4.28D-06 7.40D-08 - d= 0,ls=0.0,diis 5 -5.0114231031 -3.49D-08 2.33D-07 8.90D-11 0.9 - 1.51D-07 2.22D-10 - d= 0,ls=0.0,diis 6 -5.0114231033 -1.26D-10 1.82D-08 2.12D-12 1.1 + d= 0,ls=0.0,diis 5 -5.0114245427 -3.49D-08 2.33D-07 8.92D-11 0.5 + 1.50D-07 2.22D-10 + d= 0,ls=0.0,diis 6 -5.0114245428 -1.26D-10 1.82D-08 2.12D-12 0.6 1.19D-08 1.74D-12 - Total DFT energy = -5.011423103263 - One electron energy = -8.676722920623 - Coulomb energy = 3.542841211177 - Exchange-Corr. energy = -1.641465557150 + Total DFT energy = -5.011424542840 + One electron energy = -8.676723895903 + Coulomb energy = 3.542840118145 + Exchange-Corr. energy = -1.641464928414 Nuclear repulsion energy = 1.763924163332 - Numeric. integr. density = 3.000000028203 + Numeric. integr. density = 3.000000035713 - Total iterative time = 1.0s + Total iterative time = 0.3s @@ -589,28 +591,28 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 0.736 0.736 0.999 0.808 0.808 0.998 + beta 1 2 3 4 6 5 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.768 0.768 0.999 0.777 0.777 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 16 15 17 18 19 22 - overlap 0.999 0.999 1.000 1.000 0.778 0.778 0.999 1.000 1.000 0.892 + beta 11 12 14 13 16 15 17 18 19 21 + overlap 0.999 0.999 1.000 1.000 0.996 0.996 0.999 1.000 1.000 0.737 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 20 23 24 25 26 27 28 29 30 - overlap 0.892 1.000 0.767 0.767 1.000 0.893 0.893 1.000 1.000 1.000 + beta 22 20 23 24 25 27 26 28 29 30 + overlap 0.737 1.000 0.999 0.999 1.000 0.784 0.784 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 32 35 34 36 37 38 39 41 - overlap 1.000 0.914 0.914 1.000 1.000 1.000 1.000 0.995 0.995 0.840 + beta 31 32 33 35 34 37 36 38 39 40 + overlap 1.000 0.974 0.974 1.000 1.000 1.000 1.000 0.783 0.783 0.949 alpha 41 42 43 44 45 46 - beta 40 42 44 43 45 46 - overlap 0.840 1.000 0.935 0.935 1.000 1.000 + beta 41 42 44 43 45 46 + overlap 0.949 1.000 0.940 0.940 1.000 1.000 -------------------------- Expectation value of S2: @@ -649,7 +651,639 @@ task dft XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 1.000 + hyb_gga_xc_wb97 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 70 10.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + Using symmetry + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 he 0.000000 0.000000 1.133836 0.000000 0.000000 0.014133 + 2 he 0.000000 0.000000 -1.133836 0.000000 0.000000 -0.014133 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.14 | + ---------------------------------------- + | WALL | 0.00 | 0.14 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -5.01142454 0.0D+00 0.01413 0.01413 0.00000 0.00000 0.7 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.20000 0.01413 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he aug-cc-pvtz 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a1g 9 + a1u 0 + a2g 0 + a2u 9 + b1g 2 + b1u 2 + b2g 2 + b2u 2 + eg 10 + eu 10 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 46 + number of shells: 18 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 1.000 + hyb_gga_xc_wb97 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 70 9.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 + Local filesystem for scratch_dir + + Grid_pts file = ./libxc_he2p_wb97.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 3148677 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.15 26152262 + Stack Space remaining (MW): 26.21 26213900 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -5.0120385251 -6.83D+00 1.59D-04 2.71D-04 0.8 + 9.56D-05 1.86D-04 + d= 0,ls=0.0,diis 2 -5.0121216681 -8.31D-05 3.39D-05 5.76D-06 0.9 + 2.29D-05 3.11D-06 + d= 0,ls=0.0,diis 3 -5.0121242742 -2.61D-06 4.62D-06 8.82D-08 0.9 + 4.46D-06 1.07D-07 + d= 0,ls=0.0,diis 4 -5.0121243459 -7.17D-08 5.43D-07 9.64D-10 1.0 + 4.48D-07 1.02D-09 + d= 0,ls=0.0,diis 5 -5.0121243467 -7.98D-10 5.72D-08 6.55D-12 1.0 + 1.80D-08 3.01D-12 + + + Total DFT energy = -5.012124346686 + One electron energy = -8.761104582142 + Coulomb energy = 3.578615501915 + Exchange-Corr. energy = -1.647789796693 + Nuclear repulsion energy = 1.818154530233 + + Numeric. integr. density = 3.000000009737 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 1.0 1.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 1.0 0.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 0.0 0.0 + eu 0.0 0.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.981 0.981 0.999 1.000 1.000 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 14 13 15 16 17 18 19 20 + overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 1.000 1.000 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 27 26 28 29 30 + overlap 0.999 1.000 0.999 0.999 1.000 0.999 0.999 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 33 32 35 34 36 37 39 38 41 + overlap 1.000 0.724 0.724 1.000 1.000 1.000 1.000 0.999 0.999 1.000 + + + alpha 41 42 43 44 45 46 + beta 40 42 43 44 45 46 + overlap 1.000 1.000 0.998 0.998 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7525 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 9.686582757491 0.000000000000 0.000000000000 + 0.000000000000 9.686582757491 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Line search: + step= 1.00 grad=-9.6D-04 hess= 2.6D-04 energy= -5.012124 mode=downhill + new step= 1.87 predicted energy= -5.012317 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "he2" + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 he 2.0000 0.00000000 0.00000000 0.56660013 + 2 he 2.0000 0.00000000 0.00000000 -0.56660013 + + Atomic Mass + ----------- + + he 4.002600 + + + Effective nuclear repulsion energy (a.u.) 1.8679037210 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he aug-cc-pvtz 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a1g 9 + a1u 0 + a2g 0 + a2u 9 + b1g 2 + b1u 2 + b2g 2 + b2u 2 + eg 10 + eu 10 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 46 + number of shells: 18 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 1.000 + hyb_gga_xc_wb97 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 70 9.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 + Local filesystem for scratch_dir + + Grid_pts file = ./libxc_he2p_wb97.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 3148677 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.15 26152262 + Stack Space remaining (MW): 26.21 26213900 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -5.0121629489 -6.88D+00 1.58D-04 2.54D-04 1.1 + 8.83D-05 1.69D-04 + d= 0,ls=0.0,diis 2 -5.0122376681 -7.47D-05 3.36D-05 5.33D-06 1.2 + 2.14D-05 2.81D-06 + d= 0,ls=0.0,diis 3 -5.0122400489 -2.38D-06 4.57D-06 8.07D-08 1.2 + 4.22D-06 9.76D-08 + d= 0,ls=0.0,diis 4 -5.0122401143 -6.54D-08 5.34D-07 8.42D-10 1.3 + 4.18D-07 9.18D-10 + d= 0,ls=0.0,diis 5 -5.0122401150 -7.07D-10 6.04D-08 6.18D-12 1.3 + 2.01D-08 2.52D-12 + + + Total DFT energy = -5.012240114979 + One electron energy = -8.837623632425 + Coulomb energy = 3.611164126088 + Exchange-Corr. energy = -1.653684329602 + Nuclear repulsion energy = 1.867903720959 + + Numeric. integr. density = 3.000000024933 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 1.0 1.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 1.0 0.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 0.0 0.0 + eu 0.0 0.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 6 5 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 0.882 0.882 0.999 0.792 0.792 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 14 13 16 15 17 21 20 18 + overlap 0.999 0.999 1.000 1.000 0.820 0.820 0.999 0.976 0.976 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 22 23 24 25 27 26 28 29 30 + overlap 1.000 1.000 0.722 0.722 1.000 0.921 0.921 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 33 32 34 35 37 36 39 38 41 + overlap 1.000 0.987 0.987 1.000 1.000 1.000 1.000 0.878 0.878 0.983 + + + alpha 41 42 43 44 45 46 + beta 40 42 43 44 45 46 + overlap 0.983 0.992 0.992 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7523 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 9.177474860852 0.000000000000 0.000000000000 + 0.000000000000 9.177474860852 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 46 + number of shells: 18 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -716,21 +1350,21 @@ task dft atom coordinates gradient x y z x y z - 1 he 0.000000 0.000000 1.133836 0.000000 0.000000 0.014180 - 2 he 0.000000 0.000000 -1.133836 0.000000 -0.000000 -0.014180 + 1 he 0.000000 0.000000 1.070719 0.000000 0.000000 -0.002526 + 2 he 0.000000 0.000000 -1.070719 0.000000 0.000000 0.002526 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.66 | + | CPU | 0.00 | 0.15 | ---------------------------------------- - | WALL | 0.00 | 0.66 | + | WALL | 0.00 | 0.15 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -5.01142310 0.0D+00 0.01418 0.01418 0.00000 0.00000 1.8 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -5.01224011 -8.2D-04 0.00253 0.00253 0.03644 0.06312 1.5 @@ -742,7 +1376,7 @@ task dft Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.20000 0.01418 + 1 Stretch 1 2 1.13320 -0.00253 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -799,7 +1433,287 @@ task dft XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 1.000 + hyb_gga_xc_wb97 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 70 9.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 + Local filesystem for scratch_dir + + Grid_pts file = ./libxc_he2p_wb97.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 3148677 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.15 26152262 + Stack Space remaining (MW): 26.21 26213900 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -5.0122504864 -6.86D+00 5.35D-05 2.93D-05 1.6 + 2.97D-05 1.91D-05 + d= 0,ls=0.0,diis 2 -5.0122589506 -8.46D-06 1.14D-05 6.02D-07 1.6 + 7.26D-06 3.22D-07 + d= 0,ls=0.0,diis 3 -5.0122592209 -2.70D-07 1.54D-06 9.17D-09 1.7 + 1.43D-06 1.10D-08 + d= 0,ls=0.0,diis 4 -5.0122592283 -7.40D-09 1.76D-07 9.23D-11 1.7 + 1.38D-07 1.00D-10 + d= 0,ls=0.0,diis 5 -5.0122592284 -7.75D-11 1.99D-08 6.90D-13 1.8 + 6.69D-09 2.82D-13 + + + Total DFT energy = -5.012259228376 + One electron energy = -8.812269625259 + Coulomb energy = 3.600369450869 + Exchange-Corr. energy = -1.651715098089 + Nuclear repulsion energy = 1.851356044103 + + Numeric. integr. density = 3.000000021623 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 1.0 1.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 1.0 0.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 0.0 0.0 + eu 0.0 0.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 0.772 0.772 0.999 0.930 0.930 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 14 13 15 16 17 18 19 21 + overlap 0.999 0.999 1.000 1.000 0.855 0.855 0.999 1.000 1.000 0.807 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 24 23 25 26 27 28 29 30 + overlap 0.807 1.000 0.972 0.972 1.000 0.866 0.866 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 37 36 39 38 41 + overlap 1.000 0.905 0.905 1.000 1.000 1.000 1.000 1.000 1.000 0.996 + + + alpha 41 42 43 44 45 46 + beta 40 43 42 44 45 46 + overlap 0.996 0.975 0.975 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7524 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 9.342267136234 0.000000000000 0.000000000000 + 0.000000000000 9.342267136234 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Line search: + step= 1.00 grad=-4.8D-05 hess= 2.9D-05 energy= -5.012259 mode=downhill + new step= 0.83 predicted energy= -5.012260 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "he2" + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 he 2.0000 0.00000000 0.00000000 0.57078791 + 2 he 2.0000 0.00000000 0.00000000 -0.57078791 + + Atomic Mass + ----------- + + he 4.002600 + + + Effective nuclear repulsion energy (a.u.) 1.8541992055 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he aug-cc-pvtz 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a1g 9 + a1u 0 + a2g 0 + a2u 9 + b1g 2 + b1u 2 + b2g 2 + b2u 2 + eg 10 + eu 10 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 46 + number of shells: 18 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -882,39 +1796,38 @@ task dft Time after variat. SCF: 1.8 Time prior to 1st pass: 1.8 + Local filesystem for scratch_dir Grid_pts file = ./libxc_he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1003483 + Max. records in memory = 5 Max. recs in file = 3148677 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909836 - Stack Space remaining (MW): 13.11 13106708 + Heap Space remaining (MW): 26.15 26152262 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0120393347 -6.83D+00 1.60D-04 2.73D-04 2.0 - 9.59D-05 1.88D-04 - d= 0,ls=0.0,diis 2 -5.0121230469 -8.37D-05 3.40D-05 5.80D-06 2.2 - 2.30D-05 3.14D-06 - d= 0,ls=0.0,diis 3 -5.0121256720 -2.63D-06 4.63D-06 8.87D-08 2.3 - 4.47D-06 1.08D-07 - d= 0,ls=0.0,diis 4 -5.0121257442 -7.22D-08 5.45D-07 9.71D-10 2.5 - 4.49D-07 1.03D-09 - d= 0,ls=0.0,diis 5 -5.0121257450 -8.04D-10 5.74D-08 6.59D-12 2.7 - 1.80D-08 3.01D-12 + d= 0,ls=0.0,diis 1 -5.0122597877 -6.87D+00 9.12D-06 8.50D-07 1.9 + 5.08D-06 5.59D-07 + d= 0,ls=0.0,diis 2 -5.0122600352 -2.48D-07 1.94D-06 1.76D-08 1.9 + 1.24D-06 9.39D-09 + d= 0,ls=0.0,diis 3 -5.0122600431 -7.90D-09 2.63D-07 2.68D-10 2.0 + 2.44D-07 3.22D-10 + d= 0,ls=0.0,diis 4 -5.0122600433 -2.16D-10 3.02D-08 2.73D-12 2.0 + 2.37D-08 2.97D-12 - Total DFT energy = -5.012125744985 - One electron energy = -8.761393251472 - Coulomb energy = 3.578738117971 - Exchange-Corr. energy = -1.647811762010 - Nuclear repulsion energy = 1.818341150527 + Total DFT energy = -5.012260043320 + One electron energy = -8.816632884080 + Coulomb energy = 3.602226671122 + Exchange-Corr. energy = -1.652053035851 + Nuclear repulsion energy = 1.854199205490 - Numeric. integr. density = 3.000000009773 + Numeric. integr. density = 3.000000022513 - Total iterative time = 0.8s + Total iterative time = 0.2s @@ -940,312 +1853,33 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.926 0.926 0.999 0.790 0.790 0.998 + beta 1 2 3 4 6 5 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.819 0.819 0.999 0.869 0.869 0.998 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 14 13 15 16 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.816 0.816 0.999 1.000 1.000 0.762 + overlap 0.999 0.999 1.000 1.000 0.995 0.995 0.999 1.000 1.000 0.788 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 24 23 25 26 27 28 29 30 - overlap 0.762 1.000 0.833 0.833 1.000 0.772 0.772 1.000 1.000 1.000 + beta 21 22 24 23 25 27 26 28 29 30 + overlap 0.788 1.000 0.925 0.925 1.000 0.953 0.953 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 35 34 36 37 38 39 40 - overlap 1.000 0.960 0.960 1.000 1.000 1.000 1.000 0.784 0.784 0.995 - - - alpha 41 42 43 44 45 46 - beta 41 42 43 44 45 46 - overlap 0.995 1.000 0.993 0.993 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7525 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 9.684594549553 0.000000000000 0.000000000000 - 0.000000000000 9.684594549553 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - Line search: - step= 1.00 grad=-9.6D-04 hess= 2.6D-04 energy= -5.012126 mode=downhill - new step= 1.85 predicted energy= -5.012315 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "he2" - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.56672640 - 2 he 2.0000 0.00000000 0.00000000 -0.56672640 - - Atomic Mass - ----------- - - he 4.002600 - - - Effective nuclear repulsion energy (a.u.) 1.8674875668 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D4h - Group number 28 - Group order 16 - No. of unique centers 1 - - Symmetry unique atoms - - 1 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he aug-cc-pvtz 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a1g 9 - a1u 0 - a2g 0 - a2u 9 - b1g 2 - b1u 2 - b2g 2 - b2u 2 - eg 10 - eu 10 - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 2 - No. of electrons : 3 - Alpha electrons : 2 - Beta electrons : 1 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 46 - number of shells: 18 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 5.1.5 - Hartree-Fock (Exact) Exchange 1.000 - hyb_gga_xc_wb97 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.40 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - Time after variat. SCF: 2.7 - Time prior to 1st pass: 2.7 - - Grid_pts file = ./libxc_he2p_wb97.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1003483 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909836 - Stack Space remaining (MW): 13.11 13106708 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0121660036 -6.88D+00 1.56D-04 2.48D-04 2.9 - 8.73D-05 1.65D-04 - d= 0,ls=0.0,diis 2 -5.0122389143 -7.29D-05 3.32D-05 5.20D-06 3.0 - 2.12D-05 2.74D-06 - d= 0,ls=0.0,diis 3 -5.0122412373 -2.32D-06 4.52D-06 7.88D-08 3.2 - 4.16D-06 9.52D-08 - d= 0,ls=0.0,diis 4 -5.0122413011 -6.38D-08 5.27D-07 8.22D-10 3.3 - 4.12D-07 8.95D-10 - d= 0,ls=0.0,diis 5 -5.0122413018 -6.90D-10 5.96D-08 6.03D-12 3.5 - 1.99D-08 2.46D-12 - - - Total DFT energy = -5.012241301836 - One electron energy = -8.836987227222 - Coulomb energy = 3.610893067963 - Exchange-Corr. energy = -1.653634709377 - Nuclear repulsion energy = 1.867487566799 - - Numeric. integr. density = 3.000000024899 - - Total iterative time = 0.8s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 0.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 0.840 0.840 0.999 0.824 0.824 0.998 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 21 20 18 - overlap 0.999 0.999 1.000 1.000 0.917 0.917 0.999 0.856 0.856 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 22 24 23 25 26 27 28 29 30 - overlap 1.000 1.000 0.929 0.929 1.000 0.856 0.856 1.000 1.000 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 38 39 41 - overlap 1.000 0.931 0.931 1.000 1.000 1.000 1.000 0.795 0.795 0.997 + beta 31 33 32 34 35 37 36 38 39 41 + overlap 1.000 0.945 0.945 1.000 1.000 1.000 1.000 0.746 0.746 0.910 alpha 41 42 43 44 45 46 beta 40 43 42 44 45 46 - overlap 0.997 0.847 0.847 1.000 1.000 1.000 + overlap 0.910 0.979 0.979 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7523 (Exact = 0.7500) + = 0.7524 (Exact = 0.7500) center of mass @@ -1254,8 +1888,8 @@ task dft moments of inertia (a.u.) ------------------ - 9.181565565332 0.000000000000 0.000000000000 - 0.000000000000 9.181565565332 0.000000000000 + 9.313638918906 0.000000000000 0.000000000000 + 0.000000000000 9.313638918906 0.000000000000 0.000000000000 0.000000000000 0.000000000000 General Information @@ -1279,7 +1913,7 @@ task dft XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -1346,649 +1980,21 @@ task dft atom coordinates gradient x y z x y z - 1 he 0.000000 0.000000 1.070958 0.000000 0.000000 -0.002448 - 2 he 0.000000 0.000000 -1.070958 0.000000 0.000000 0.002448 + 1 he 0.000000 0.000000 1.078633 0.000000 0.000000 -0.000011 + 2 he 0.000000 0.000000 -1.078633 0.000000 0.000000 0.000011 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.65 | + | CPU | 0.00 | 0.15 | ---------------------------------------- - | WALL | 0.00 | 0.65 | + | WALL | 0.00 | 0.15 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -5.01224130 -8.2D-04 0.00245 0.00245 0.03630 0.06288 4.2 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.13345 -0.00245 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he aug-cc-pvtz 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a1g 9 - a1u 0 - a2g 0 - a2u 9 - b1g 2 - b1u 2 - b2g 2 - b2u 2 - eg 10 - eu 10 - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 2 - No. of electrons : 3 - Alpha electrons : 2 - Beta electrons : 1 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 46 - number of shells: 18 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 5.1.5 - Hartree-Fock (Exact) Exchange 1.000 - hyb_gga_xc_wb97 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.40 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - Time after variat. SCF: 4.2 - Time prior to 1st pass: 4.2 - - Grid_pts file = ./libxc_he2p_wb97.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1003453 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909836 - Stack Space remaining (MW): 13.11 13106708 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122511226 -6.86D+00 5.17D-05 2.74D-05 4.4 - 2.87D-05 1.79D-05 - d= 0,ls=0.0,diis 2 -5.0122590403 -7.92D-06 1.10D-05 5.63D-07 4.5 - 7.02D-06 3.01D-07 - d= 0,ls=0.0,diis 3 -5.0122592931 -2.53D-07 1.49D-06 8.58D-09 4.7 - 1.38D-06 1.03D-08 - d= 0,ls=0.0,diis 4 -5.0122593001 -6.92D-09 1.70D-07 8.63D-11 4.9 - 1.33D-07 9.39D-11 - d= 0,ls=0.0,diis 5 -5.0122593001 -7.26D-11 1.93D-08 6.46D-13 5.0 - 6.47D-09 2.64D-13 - - - Total DFT energy = -5.012259300125 - One electron energy = -8.812462012953 - Coulomb energy = 3.600451327660 - Exchange-Corr. energy = -1.651729981443 - Nuclear repulsion energy = 1.851481366612 - - Numeric. integr. density = 3.000000021664 - - Total iterative time = 0.8s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 0.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.967 0.967 0.999 0.758 0.758 0.998 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 18 19 21 - overlap 0.999 0.999 1.000 1.000 0.820 0.820 0.999 1.000 1.000 0.776 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 26 27 28 29 30 - overlap 0.776 1.000 0.816 0.816 1.000 0.773 0.773 1.000 1.000 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 32 34 35 37 36 38 39 40 - overlap 1.000 0.876 0.876 1.000 1.000 1.000 1.000 0.877 0.877 0.995 - - - alpha 41 42 43 44 45 46 - beta 41 43 42 44 45 46 - overlap 0.995 0.763 0.763 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7524 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 9.341002465954 0.000000000000 0.000000000000 - 0.000000000000 9.341002465954 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - Line search: - step= 1.00 grad=-4.5D-05 hess= 2.7D-05 energy= -5.012259 mode=downhill - new step= 0.83 predicted energy= -5.012260 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "he2" - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57078881 - 2 he 2.0000 0.00000000 0.00000000 -0.57078881 - - Atomic Mass - ----------- - - he 4.002600 - - - Effective nuclear repulsion energy (a.u.) 1.8541962898 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D4h - Group number 28 - Group order 16 - No. of unique centers 1 - - Symmetry unique atoms - - 1 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he aug-cc-pvtz 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a1g 9 - a1u 0 - a2g 0 - a2u 9 - b1g 2 - b1u 2 - b2g 2 - b2u 2 - eg 10 - eu 10 - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 2 - No. of electrons : 3 - Alpha electrons : 2 - Beta electrons : 1 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 46 - number of shells: 18 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 5.1.5 - Hartree-Fock (Exact) Exchange 1.000 - hyb_gga_xc_wb97 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.40 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - Time after variat. SCF: 5.0 - Time prior to 1st pass: 5.0 - - Grid_pts file = ./libxc_he2p_wb97.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1003453 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909836 - Stack Space remaining (MW): 13.11 13106708 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122598102 -6.87D+00 8.71D-06 7.75D-07 5.2 - 4.85D-06 5.10D-07 - d= 0,ls=0.0,diis 2 -5.0122600360 -2.26D-07 1.86D-06 1.61D-08 5.4 - 1.18D-06 8.56D-09 - d= 0,ls=0.0,diis 3 -5.0122600432 -7.20D-09 2.51D-07 2.44D-10 5.5 - 2.33D-07 2.94D-10 - d= 0,ls=0.0,diis 4 -5.0122600434 -1.97D-10 2.89D-08 2.49D-12 5.7 - 2.26D-08 2.70D-12 - - - Total DFT energy = -5.012260043357 - One electron energy = -8.816628411353 - Coulomb energy = 3.602224760588 - Exchange-Corr. energy = -1.652052682373 - Nuclear repulsion energy = 1.854196289781 - - Numeric. integr. density = 3.000000022512 - - Total iterative time = 0.6s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 0.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.923 0.923 0.999 0.853 0.853 0.998 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.810 0.810 0.999 1.000 1.000 0.929 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 24 23 25 26 27 28 29 30 - overlap 0.929 1.000 0.997 0.997 1.000 0.872 0.872 1.000 1.000 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 39 38 40 - overlap 1.000 0.724 0.724 1.000 1.000 1.000 1.000 0.998 0.998 0.958 - - - alpha 41 42 43 44 45 46 - beta 41 43 42 44 45 46 - overlap 0.958 0.722 0.722 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7524 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 9.313668210173 0.000000000000 0.000000000000 - 0.000000000000 9.313668210173 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 2 - No. of electrons : 3 - Alpha electrons : 2 - Beta electrons : 1 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 46 - number of shells: 18 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 5.1.5 - Hartree-Fock (Exact) Exchange 1.000 - hyb_gga_xc_wb97 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.40 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - Using symmetry - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 he 0.000000 0.000000 1.078634 0.000000 0.000000 -0.000010 - 2 he 0.000000 0.000000 -1.078634 0.000000 0.000000 0.000010 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.65 | - ---------------------------------------- - | WALL | 0.00 | 0.65 | - ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -5.01226004 -1.9D-05 0.00001 0.00001 0.00443 0.00768 6.4 +@ 2 -5.01226004 -2.0D-05 0.00001 0.00001 0.00457 0.00791 2.2 ok ok @@ -2057,7 +2063,7 @@ task dft XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -2138,35 +2144,36 @@ task dft 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - Time after variat. SCF: 6.4 - Time prior to 1st pass: 6.4 + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 + Local filesystem for scratch_dir Grid_pts file = ./libxc_he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1003463 + Max. records in memory = 5 Max. recs in file = 3148677 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909836 - Stack Space remaining (MW): 13.11 13106708 + Heap Space remaining (MW): 26.15 26152262 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122600436 -6.87D+00 1.79D-07 3.19D-10 6.6 - 9.76D-08 2.07D-10 - d= 0,ls=0.0,diis 2 -5.0122600437 -9.26D-11 3.80D-08 6.61D-12 6.7 - 2.37D-08 3.43D-12 + d= 0,ls=0.0,diis 1 -5.0122600436 -6.87D+00 1.88D-07 3.53D-10 2.3 + 1.03D-07 2.29D-10 + d= 0,ls=0.0,diis 2 -5.0122600437 -1.02D-10 3.99D-08 7.30D-12 2.3 + 2.50D-08 3.79D-12 - Total DFT energy = -5.012260043693 - One electron energy = -8.816544309111 - Coulomb energy = 3.602188807186 - Exchange-Corr. energy = -1.652045915767 - Nuclear repulsion energy = 1.854141373998 + Total DFT energy = -5.012260043691 + One electron energy = -8.816544473239 + Coulomb energy = 3.602188876373 + Exchange-Corr. energy = -1.652045923173 + Nuclear repulsion energy = 1.854141476349 Numeric. integr. density = 3.000000022496 - Total iterative time = 0.3s + Total iterative time = 0.1s @@ -2192,28 +2199,28 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.982 0.982 0.999 0.716 0.716 0.998 + beta 1 2 3 4 6 5 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 0.858 0.858 0.999 0.992 0.992 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.879 0.879 0.999 1.000 1.000 0.755 + beta 11 12 14 13 15 16 17 18 19 20 + overlap 0.999 0.999 1.000 1.000 0.863 0.863 0.999 1.000 1.000 0.807 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 24 23 25 26 27 28 29 30 - overlap 0.755 1.000 0.731 0.731 1.000 0.752 0.752 1.000 1.000 1.000 + beta 21 22 23 24 25 27 26 28 29 30 + overlap 0.807 1.000 0.861 0.861 1.000 0.877 0.877 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 32 34 35 37 36 39 38 41 - overlap 1.000 0.974 0.974 1.000 1.000 1.000 1.000 0.840 0.840 0.744 + beta 31 32 33 34 35 37 36 39 38 41 + overlap 1.000 0.990 0.990 1.000 1.000 1.000 1.000 0.985 0.985 0.998 alpha 41 42 43 44 45 46 beta 40 43 42 44 45 46 - overlap 0.744 0.789 0.789 1.000 1.000 1.000 + overlap 0.998 0.941 0.941 1.000 1.000 1.000 -------------------------- Expectation value of S2: @@ -2227,11 +2234,11 @@ task dft moments of inertia (a.u.) ------------------ - 9.314219921020 0.000000000000 0.000000000000 - 0.000000000000 9.314219921020 0.000000000000 + 9.314218892709 0.000000000000 0.000000000000 + 0.000000000000 9.314218892709 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Line search: - step= 1.00 grad=-6.5D-10 hess= 3.1D-10 energy= -5.012260 mode=accept + step= 1.00 grad=-7.2D-10 hess= 3.5D-10 energy= -5.012260 mode=accept new step= 1.00 predicted energy= -5.012260 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -2249,8 +2256,8 @@ task dft No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57080572 - 2 he 2.0000 0.00000000 0.00000000 -0.57080572 + 1 he 2.0000 0.00000000 0.00000000 0.57080569 + 2 he 2.0000 0.00000000 0.00000000 -0.57080569 Atomic Mass ----------- @@ -2258,7 +2265,7 @@ task dft he 4.002600 - Effective nuclear repulsion energy (a.u.) 1.8541413740 + Effective nuclear repulsion energy (a.u.) 1.8541414763 Nuclear Dipole moment (a.u.) ---------------------------- @@ -2309,7 +2316,7 @@ task dft The DFT is already converged - Total DFT energy = -5.012260043693 + Total DFT energy = -5.012260043691 General Information @@ -2333,7 +2340,7 @@ task dft XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -2406,15 +2413,15 @@ task dft ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.65 | + | CPU | 0.00 | 0.15 | ---------------------------------------- - | WALL | 0.00 | 0.65 | + | WALL | 0.00 | 0.15 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -5.01226004 -3.4D-10 0.00000 0.00000 0.00002 0.00003 7.4 +@ 3 -5.01226004 -3.7D-10 0.00000 0.00000 0.00002 0.00003 2.5 ok ok ok ok @@ -2436,7 +2443,7 @@ task dft Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -5.01226004 -3.4D-10 0.00000 0.00000 0.00002 0.00003 7.4 +@ 3 -5.01226004 -3.7D-10 0.00000 0.00000 0.00002 0.00003 2.5 ok ok ok ok @@ -2459,8 +2466,8 @@ task dft No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57080572 - 2 he 2.0000 0.00000000 0.00000000 -0.57080572 + 1 he 2.0000 0.00000000 0.00000000 0.57080569 + 2 he 2.0000 0.00000000 0.00000000 -0.57080569 Atomic Mass ----------- @@ -2468,7 +2475,7 @@ task dft he 4.002600 - Effective nuclear repulsion energy (a.u.) 1.8541413740 + Effective nuclear repulsion energy (a.u.) 1.8541414763 Nuclear Dipole moment (a.u.) ---------------------------- @@ -2504,7 +2511,7 @@ task dft 1 Stretch 1 2 1.14161 -0.05839 - Task times cpu: 7.3s wall: 7.3s + Task times cpu: 2.3s wall: 2.3s NWChem Input Module @@ -2549,7 +2556,7 @@ task dft XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -2629,41 +2636,42 @@ task dft HOMO = -1.998921 LUMO = -0.495551 - Time after variat. SCF: 7.4 - Time prior to 1st pass: 7.4 + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 + Local filesystem for scratch_dir Grid_pts file = ./libxc_he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1003463 + Max. records in memory = 5 Max. recs in file = 3148677 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909980 - Stack Space remaining (MW): 13.11 13106884 + Heap Space remaining (MW): 26.15 26152358 + Stack Space remaining (MW): 26.21 26214076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9948959143 -1.99D+00 1.59D-03 2.65D-03 7.5 + d= 0,ls=0.0,diis 1 -1.9948953783 -1.99D+00 1.59D-03 2.65D-03 2.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9953966580 -5.01D-04 2.32D-04 4.61D-05 7.5 + d= 0,ls=0.0,diis 2 -1.9953961278 -5.01D-04 2.32D-04 4.61D-05 2.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9954103669 -1.37D-05 5.05D-06 4.01D-08 7.5 + d= 0,ls=0.0,diis 3 -1.9954103671 -1.42D-05 5.01D-06 3.98D-08 2.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9954103819 -1.49D-08 1.41D-07 1.03D-11 7.6 + d= 0,ls=0.0,diis 4 -1.9954103819 -1.48D-08 1.41D-07 1.04D-11 2.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9954103819 -2.87D-12 6.99D-09 3.51D-14 7.6 + d= 0,ls=0.0,diis 5 -1.9954103819 -2.89D-12 6.57D-09 3.17D-14 2.6 0.00D+00 0.00D+00 - Total DFT energy = -1.995410381896 - One electron energy = -1.998365113573 - Coulomb energy = 0.619242791187 - Exchange-Corr. energy = -0.616288059510 + Total DFT energy = -1.995410381891 + One electron energy = -1.998365113591 + Coulomb energy = 0.619242792435 + Exchange-Corr. energy = -0.616288060735 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.000000000000 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -2672,18 +2680,18 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 8 9 7 - overlap 1.000 0.961 0.641 0.775 0.840 0.961 0.537 0.747 0.701 0.708 + beta 1 2 3 5 4 6 10 7 7 11 + overlap 0.919 0.918 0.876 0.892 0.969 0.930 0.716 0.750 0.595 0.826 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 12 15 16 17 18 19 20 - overlap 0.625 0.613 0.704 0.780 1.000 0.803 0.873 0.754 0.930 0.988 + beta 8 13 12 14 15 16 17 18 19 20 + overlap 0.786 0.911 0.913 0.985 0.993 0.865 0.857 0.739 0.961 0.851 alpha 21 22 23 - beta 22 23 21 - overlap 0.856 0.687 0.693 + beta 22 22 23 + overlap 0.705 0.707 0.982 -------------------------- Expectation value of S2: @@ -2691,7 +2699,7 @@ task dft = 0.7500 (Exact = 0.7500) - Task times cpu: 0.2s wall: 0.2s + Task times cpu: 0.1s wall: 0.1s NWChem Input Module @@ -2736,7 +2744,7 @@ task dft XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -2787,45 +2795,46 @@ task dft - Time after variat. SCF: 7.6 - Time prior to 1st pass: 7.6 + Time after variat. SCF: 2.6 + Time prior to 1st pass: 2.6 + Local filesystem for scratch_dir Grid_pts file = ./libxc_he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1003453 + Max. records in memory = 5 Max. recs in file = 3148677 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909980 - Stack Space remaining (MW): 13.11 13106884 + Heap Space remaining (MW): 26.15 26152358 + Stack Space remaining (MW): 26.21 26214076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.7893480763 -2.79D+00 1.05D-02 2.87D-01 7.6 - 1.16D-02 2.70D-01 - d= 0,ls=0.0,diis 2 -2.9007820078 -1.11D-01 7.82D-04 6.06D-03 7.7 - 9.02D-04 6.68D-03 - d= 0,ls=0.0,diis 3 -2.9020562728 -1.27D-03 1.69D-04 4.03D-05 7.7 - 2.67D-04 6.55D-05 - d= 0,ls=0.0,diis 4 -2.9020745397 -1.83D-05 1.05D-05 2.22D-07 7.7 - 1.40D-05 1.10D-07 - d= 0,ls=0.0,diis 5 -2.9020747018 -1.62D-07 3.52D-06 6.99D-09 7.8 - 4.59D-06 1.27D-08 - d= 0,ls=0.0,diis 6 -2.9020747140 -1.22D-08 3.52D-07 3.60D-11 7.8 - 2.79D-07 1.93D-11 - d= 0,ls=0.0,diis 7 -2.9020747140 -3.45D-11 6.72D-09 1.13D-14 7.9 - 3.73D-09 1.32D-14 + d= 0,ls=0.0,diis 1 -2.8265973561 -2.83D+00 6.31D-03 1.02D-01 2.6 + 6.61D-03 8.04D-02 + d= 0,ls=0.0,diis 2 -2.8920163668 -6.54D-02 4.39D-03 1.31D-02 2.6 + 3.11D-03 7.42D-03 + d= 0,ls=0.0,diis 3 -2.9019894168 -9.97D-03 3.05D-04 7.31D-05 2.6 + 2.61D-04 1.48D-04 + d= 0,ls=0.0,diis 4 -2.9020694255 -8.00D-05 1.03D-04 5.07D-06 2.7 + 6.49D-05 2.08D-06 + d= 0,ls=0.0,diis 5 -2.9020745504 -5.12D-06 2.74D-05 1.43D-07 2.7 + 1.48D-05 6.74D-08 + d= 0,ls=0.0,diis 6 -2.9020747139 -1.64D-07 5.92D-07 1.27D-10 2.7 + 5.14D-07 1.09D-10 + d= 0,ls=0.0,diis 7 -2.9020747140 -8.47D-11 1.96D-08 3.14D-13 2.7 + 1.85D-08 5.01D-13 Total DFT energy = -2.902074714017 - One electron energy = -3.875505195257 - Coulomb energy = 2.031124125350 - Exchange-Corr. energy = -1.057693644110 + One electron energy = -3.875504869323 + Coulomb energy = 2.031123507608 + Exchange-Corr. energy = -1.057693352302 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999999975 - Total iterative time = 0.3s + Total iterative time = 0.1s @@ -2834,26 +2843,26 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 3 6 8 11 10 7 - overlap 1.000 1.000 0.883 0.714 0.700 1.000 0.730 0.941 0.857 0.629 + beta 1 2 4 3 5 6 10 7 11 8 + overlap 1.000 1.000 0.834 0.637 0.797 1.000 0.774 0.696 0.577 0.900 alpha 11 12 13 14 15 16 17 18 19 20 - beta 9 13 13 14 15 17 16 19 18 20 - overlap 0.753 0.661 0.738 0.801 1.000 0.890 0.724 0.683 0.762 0.801 + beta 9 13 12 14 15 16 17 18 20 19 + overlap 0.652 0.861 0.888 0.837 1.000 0.778 0.959 0.791 0.883 0.942 alpha 21 22 23 beta 22 21 23 - overlap 0.990 0.933 0.938 + overlap 0.707 0.748 0.958 -------------------------- Expectation value of S2: -------------------------- - = -0.0000 (Exact = 0.0000) + = 0.0000 (Exact = 0.0000) - Task times cpu: 0.3s wall: 0.3s + Task times cpu: 0.1s wall: 0.1s NWChem Input Module @@ -2865,17 +2874,6 @@ task dft No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 2196 2102 1.47e+05 3.36e+04 1.35e+04 0 0 3930 -number of processes/call -5.66e+13 1.29e+14 -2.56e+14 0.00e+00 0.00e+00 -bytes total: 1.21e+08 3.56e+07 7.29e+07 0.00e+00 0.00e+00 3.14e+04 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1083392 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -2886,9 +2884,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 23 62 current total bytes 0 0 - maximum total bytes 1581016 22512552 - maximum total K-bytes 1582 22513 - maximum total M-bytes 2 23 + maximum total bytes 499512 22512568 + maximum total K-bytes 500 22513 + maximum total M-bytes 1 23 CITATION @@ -2924,24 +2922,25 @@ MA usage statistics: AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 7.9s wall: 7.9s + Total times cpu: 2.7s wall: 2.7s diff --git a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw index 74e03db8fd..6d4519b0df 100644 --- a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw +++ b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw @@ -52,6 +52,4 @@ bsse mon first 1 2 3 mon second 4 5 6 end - -task dft optimize - +task dft energy diff --git a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out index cc33bbd854..77263987de 100644 --- a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out +++ b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out @@ -1,4 +1,5 @@ - argument 1 = /tahoma/edo/actions-runner/_work/nwchem/nwchem.3678483314.88.ompi41x/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw + argument 1 = libxc_waterdimer_bmk + Unable to open libxc_waterdimer_bmk --- appending .nw NWChem w/ OpenMP: maximum threads = 1 @@ -58,9 +59,7 @@ bsse mon first 1 2 3 mon second 4 5 6 end - -task dft optimize - +task dft energy ================================================================================ @@ -68,7 +67,7 @@ task dft optimize - Northwest Computational Chemistry Package (NWChem) 7.2.0 + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- @@ -76,7 +75,7 @@ task dft optimize Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2022 + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -101,21 +100,21 @@ task dft optimize Job information --------------- - hostname = t83.emsl.pnl.gov + hostname = s1.emsl.pnl.gov program = /opt/nwchem/bin/nwchem - date = Mon Dec 12 17:44:31 2022 + date = Wed Jan 28 13:07:21 2026 - compiled = Mon_Dec_12_20:14:36_2022 + compiled = Wed_Jan_28_20:45:20_2026 source = /nwchem - nwchem branch = 7.2.0 - nwchem revision = N/A - ga revision = 5.8.0 + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1779-gddfeeee6bd + ga revision = 5.9.2 use scalapack = T - input = /tahoma/edo/actions-runner/_work/nwchem/nwchem.3678483314.88.ompi41x/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw + input = libxc_waterdimer_bmk.nw prefix = w2_mbk. - data base = ./w2_mbk.db + data base = /big_scratch/w2_mbk.db status = startup - nproc = 51 + nproc = 87 time left = -1s @@ -123,10 +122,10 @@ task dft optimize Memory information ------------------ - heap = 123883399 doubles = 945.2 Mbytes - stack = 123883395 doubles = 945.2 Mbytes - global = 70790513 doubles = 540.1 Mbytes (distinct from heap & stack) - total = 318557307 doubles = 2430.4 Mbytes + heap = 142643146 doubles = 1088.3 Mbytes + stack = 142643149 doubles = 1088.3 Mbytes + global = 81510371 doubles = 621.9 Mbytes (distinct from heap & stack) + total = 366796666 doubles = 2798.4 Mbytes verify = yes hardfail = no @@ -134,7 +133,7 @@ task dft optimize Directory information --------------------- - 0 permanent = . + 0 permanent = /big_scratch 0 scratch = /big_scratch @@ -365,7 +364,7 @@ task dft optimize library name resolved from: environment - library file name is: + library file name is: **** WARNING Zero Coefficient **** on atom " bqO" @@ -500,60 +499,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -589,39 +540,172 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -630,6 +714,49 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" @@ -643,6 +770,184 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -661,11 +966,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -679,6 +979,191 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -699,13 +1184,36 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -718,134 +1226,16 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -858,23 +1248,17 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -887,8 +1271,31 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -898,20 +1305,10 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -924,157 +1321,15 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Basis "ao basis" -> "ao basis" (spherical) ----- bqH --- Exponent Coefficients -------------- --------------------------------------------------------- + + 1 S 7.54230000E+01 0.002407 1 S 1.13500000E+01 0.018487 1 S 2.59930000E+00 0.089742 @@ -1092,6 +1347,17 @@ task dft optimize 7 P 6.70010000E-02 1.000000 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 8 D 1.25000000E+00 1.000000 9 D 8.93340000E-02 1.000000 @@ -1109,6 +1375,16 @@ task dft optimize 1 S 5.98280000E+00 0.364650 2 S 2.21730000E+03 -0.000002 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 2 S 5.04740000E+02 -0.000058 2 S 1.42870000E+02 -0.000795 2 S 4.63000000E+01 -0.007313 @@ -1122,6 +1398,16 @@ task dft optimize 5 S 6.81410000E-02 1.000000 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 6 P 6.04240000E+01 0.006895 6 P 1.39350000E+01 0.049005 6 P 4.15310000E+00 0.182550 @@ -1133,6 +1419,8 @@ task dft optimize 9 P 4.18710000E-02 1.000000 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 10 D 2.20000000E+00 1.000000 11 D 6.50000000E-01 1.000000 @@ -1143,6 +1431,12 @@ task dft optimize 14 F 1.67480000E-01 1.000000 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + O (Oxygen) ---------- Exponent Coefficients @@ -1151,6 +1445,11 @@ task dft optimize 1 S 2.21730000E+03 0.004138 1 S 5.04740000E+02 0.021245 1 S 1.42870000E+02 0.082453 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" 1 S 4.63000000E+01 0.236710 1 S 1.63370000E+01 0.440390 1 S 5.98280000E+00 0.364650 @@ -1160,6 +1459,15 @@ task dft optimize 2 S 1.42870000E+02 -0.000795 2 S 4.63000000E+01 -0.007313 2 S 1.63370000E+01 -0.040574 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 2 S 5.98280000E+00 -0.091594 2 S 1.67180000E+00 0.209400 @@ -1170,6 +1478,16 @@ task dft optimize 5 S 6.81410000E-02 1.000000 6 P 6.04240000E+01 0.006895 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 6 P 1.39350000E+01 0.049005 6 P 4.15310000E+00 0.182550 6 P 1.41580000E+00 0.376330 @@ -1182,6 +1500,15 @@ task dft optimize 10 D 2.20000000E+00 1.000000 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 11 D 6.50000000E-01 1.000000 12 D 1.25610000E-01 1.000000 @@ -1193,6 +1520,17 @@ task dft optimize H (Hydrogen) ------------ Exponent Coefficients + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + -------------- --------------------------------------------------------- 1 S 7.54230000E+01 0.002407 1 S 1.13500000E+01 0.018487 @@ -1203,6 +1541,12 @@ task dft optimize 3 S 7.41470000E-02 1.000000 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 4 S 2.23340000E-02 1.000000 5 P 1.60000000E+00 1.000000 @@ -1217,17 +1561,45 @@ task dft optimize + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- + + bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + H aug-pc-2 9 23 4s3p2d + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -1239,11 +1611,21 @@ task dft optimize H aug-pc-2 9 23 4s3p2d + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 Symmetry analysis of basis -------------------------- a1 35 a2 12 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + b1 27 b2 18 @@ -1251,16 +1633,65 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -1296,7 +1727,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -1368,40 +1799,39 @@ task dft optimize 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 - WARNING: movecs_in_org=atomic not equal to movecs_in=./w2_mbk.movecs - Time after variat. SCF: 1.6 - Time prior to 1st pass: 1.6 + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 19867661 + Max. records in memory = 3 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.53 114526711 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 133.30 133298746 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3899499773 -8.56D+01 7.42D-03 3.89D-01 1.7 - d= 0,ls=0.0,diis 2 -76.3917988320 -1.85D-03 3.20D-03 4.18D-01 1.8 - d= 0,ls=0.0,diis 3 -76.4258010036 -3.40D-02 4.27D-04 8.78D-03 1.9 - d= 0,ls=0.0,diis 4 -76.4265178623 -7.17D-04 1.19D-04 1.39D-04 2.0 - d= 0,ls=0.0,diis 5 -76.4265294139 -1.16D-05 4.13D-05 9.40D-07 2.1 - d= 0,ls=0.0,diis 6 -76.4265296124 -1.99D-07 6.56D-06 2.85D-08 2.2 - d= 0,ls=0.0,diis 7 -76.4265296183 -5.90D-09 1.19D-06 4.95D-10 2.3 - d= 0,ls=0.0,diis 8 -76.4265296184 -1.36D-10 9.64D-08 5.92D-12 2.4 + d= 0,ls=0.0,diis 1 -76.3899500270 -8.56D+01 7.42D-03 3.89D-01 0.6 + d= 0,ls=0.0,diis 2 -76.3917989674 -1.85D-03 3.20D-03 4.18D-01 0.7 + d= 0,ls=0.0,diis 3 -76.4258013166 -3.40D-02 4.27D-04 8.78D-03 0.8 + d= 0,ls=0.0,diis 4 -76.4265181886 -7.17D-04 1.19D-04 1.39D-04 1.0 + d= 0,ls=0.0,diis 5 -76.4265297402 -1.16D-05 4.13D-05 9.40D-07 1.1 + d= 0,ls=0.0,diis 6 -76.4265299388 -1.99D-07 6.57D-06 2.85D-08 1.2 + d= 0,ls=0.0,diis 7 -76.4265299447 -5.90D-09 1.19D-06 4.95D-10 1.3 + d= 0,ls=0.0,diis 8 -76.4265299448 -1.37D-10 9.65D-08 5.92D-12 1.4 - Total DFT energy = -76.426529618440 - One electron energy = -123.077294240679 - Coulomb energy = 46.756046150418 - Exchange-Corr. energy = -9.295060550057 + Total DFT energy = -76.426529944811 + One electron energy = -123.077294875819 + Coulomb energy = 46.756046929582 + Exchange-Corr. energy = -9.295061020453 Nuclear repulsion energy = 9.189779021879 - Numeric. integr. density = 10.000000014574 + Numeric. integr. density = 10.000000012933 - Total iterative time = 0.9s + Total iterative time = 1.0s @@ -1444,6 +1874,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1498,6 +1934,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1570,12 +2024,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1618,126 +2066,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1786,6 +2114,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1810,6 +2144,13 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1846,12 +2187,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1870,12 +2205,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1939,6 +2268,14 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -1951,6 +2288,28 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -1994,6 +2353,25 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -2012,17 +2390,10 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -2038,9 +2409,485 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + General Information ------------------- SCF calculation type: DFT + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 @@ -2048,20 +2895,32 @@ task dft optimize Beta electrons : 5 Charge : 0 Spin multiplicity: 1 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 + + This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 + **** WARNING Zero Coefficient **** on atom " O" + Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" gga_c_bmk 1.000 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: hyb_mgga_x_bmk 1.000 Grid Information @@ -2069,12 +2928,15 @@ task dft optimize Grid used for XC integration: xfine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 12.0 1454 H 0.35 100 14.0 1202 Grid pruning is: on Number of quadrature shells: 200 + Spatial weights used: Erf1 Convergence Information @@ -2117,22 +2979,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.218220 0.000000 0.000000 0.000242 - 2 H -1.443247 0.000000 -0.872881 -0.001243 0.000000 -0.000121 - 3 H 1.443247 0.000000 -0.872881 0.001243 0.000000 -0.000121 + 1 O 0.000000 0.000000 0.218220 0.000000 0.000000 0.000245 + 2 H -1.443247 0.000000 -0.872881 -0.001243 0.000000 -0.000122 + 3 H 1.443247 0.000000 -0.872881 0.001243 0.000000 -0.000122 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.04 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.04 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.42652962 0.0D+00 0.00106 0.00094 0.00000 0.00000 2.9 +@ 0 -76.42652994 0.0D+00 0.00107 0.00094 0.00000 0.00000 1.8 @@ -2144,9 +3006,9 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95743 0.00106 - 2 Stretch 1 3 0.95743 0.00106 - 3 Bend 2 1 3 105.82113 0.00063 + 1 Stretch 1 2 0.95743 0.00107 + 2 Stretch 1 3 0.95743 0.00107 + 3 Bend 2 1 3 105.82113 0.00062 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -2314,6 +3176,73 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2728,6 +3657,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2752,6 +3699,342 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2773,10 +4056,21 @@ task dft optimize Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d @@ -2812,7 +4106,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -2874,36 +4168,36 @@ task dft optimize 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 - Time after variat. SCF: 3.0 - Time prior to 1st pass: 3.0 + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 19867661 + Max. records in memory = 3 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.53 114526447 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 133.30 133298746 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265309686 -8.56D+01 6.92D-05 4.08D-05 3.1 - d= 0,ls=0.0,diis 2 -76.4265338654 -2.90D-06 2.56D-05 4.87D-06 3.2 - d= 0,ls=0.0,diis 3 -76.4265339359 -7.05D-08 8.08D-06 4.06D-06 3.3 - d= 0,ls=0.0,diis 4 -76.4265342621 -3.26D-07 2.11D-06 8.24D-09 3.4 - d= 0,ls=0.0,diis 5 -76.4265342629 -8.98D-10 6.17D-07 2.66D-10 3.5 + d= 0,ls=0.0,diis 1 -76.4265312862 -8.56D+01 6.91D-05 4.07D-05 2.0 + d= 0,ls=0.0,diis 2 -76.4265341777 -2.89D-06 2.56D-05 4.87D-06 2.1 + d= 0,ls=0.0,diis 3 -76.4265342486 -7.09D-08 8.07D-06 4.05D-06 2.2 + d= 0,ls=0.0,diis 4 -76.4265345745 -3.26D-07 2.10D-06 8.25D-09 2.4 + d= 0,ls=0.0,diis 5 -76.4265345754 -8.99D-10 6.18D-07 2.66D-10 2.5 - Total DFT energy = -76.426534262950 - One electron energy = -123.104372394352 - Coulomb energy = 46.768870612755 - Exchange-Corr. energy = -9.296672374851 - Nuclear repulsion energy = 9.205639893498 + Total DFT energy = -76.426534575370 + One electron energy = -123.104384962827 + Coulomb energy = 46.768878131239 + Exchange-Corr. energy = -9.296673538218 + Nuclear repulsion energy = 9.205645794436 - Numeric. integr. density = 10.000000014248 + Numeric. integr. density = 10.000000012516 - Total iterative time = 0.5s + Total iterative time = 0.6s @@ -2920,16 +4214,16 @@ task dft optimize center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09782824 + x = 0.00000000 y = 0.00000000 z = 0.09782266 moments of inertia (a.u.) ------------------ - 2.143197108382 0.000000000000 0.000000000000 - 0.000000000000 6.306633111564 0.000000000000 - 0.000000000000 0.000000000000 4.163436003182 + 2.143157719445 0.000000000000 0.000000000000 + 0.000000000000 6.306627233548 0.000000000000 + 0.000000000000 0.000000000000 4.163469514103 Line search: - step= 1.00 grad=-1.4D-05 hess= 9.6D-06 energy= -76.426534 mode=accept - new step= 1.00 predicted energy= -76.426534 + step= 1.00 grad=-1.4D-05 hess= 9.6D-06 energy= -76.426535 mode=accept + new step= 1.00 predicted energy= -76.426535 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -2947,9 +4241,9 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11657001 - 2 H 1.0000 -0.76053560 0.00000000 -0.46245506 - 3 H 1.0000 0.76053560 0.00000000 -0.46245506 + 1 O 8.0000 0.00000000 0.00000000 0.11656647 + 2 H 1.0000 -0.76053866 0.00000000 -0.46245328 + 3 H 1.0000 0.76053866 0.00000000 -0.46245328 Atomic Mass ----------- @@ -2958,13 +4252,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.2056398935 + Effective nuclear repulsion energy (a.u.) 9.2056457944 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0144563736 + 0.0000000000 0.0000000000 0.0144094505 Symmetry information -------------------- @@ -2990,80 +4284,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -3215,148 +4435,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -3572,6 +4650,890 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -3602,11 +5564,59 @@ task dft optimize Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Symmetry analysis of basis -------------------------- @@ -3616,10 +5626,106 @@ task dft optimize b2 18 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + The DFT is already converged - Total DFT energy = -76.426534262950 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Total DFT energy = -76.426534575370 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -3665,6 +5771,9 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -3677,6 +5786,10 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -3684,6 +5797,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -3707,6 +5826,99 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -4053,60 +6265,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -4254,7 +6412,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -4312,22 +6470,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.220285 0.000000 0.000000 -0.000899 - 2 H -1.437204 0.000000 -0.873913 0.000644 0.000000 0.000449 - 3 H 1.437204 0.000000 -0.873913 -0.000644 0.000000 0.000449 + 1 O 0.000000 0.000000 0.220279 0.000000 0.000000 -0.000898 + 2 H -1.437210 0.000000 -0.873910 0.000644 0.000000 0.000449 + 3 H 1.437210 0.000000 -0.873910 -0.000644 0.000000 0.000449 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.04 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.04 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.42653426 -4.6D-06 0.00078 0.00064 0.00297 0.00605 4.0 +@ 1 -76.42653458 -4.6D-06 0.00078 0.00064 0.00297 0.00604 2.8 @@ -4341,7 +6499,7 @@ task dft optimize ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95587 -0.00078 2 Stretch 1 3 0.95587 -0.00078 - 3 Bend 2 1 3 105.43317 -0.00003 + 3 Bend 2 1 3 105.43390 -0.00003 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -4418,6 +6576,36 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -4460,6 +6648,60 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -4592,6 +6834,60 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -4658,6 +6954,252 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -4969,9 +7511,57 @@ task dft optimize ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + H aug-pc-2 9 23 4s3p2d @@ -5006,7 +7596,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -5068,36 +7658,36 @@ task dft optimize 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 - Time after variat. SCF: 4.1 - Time prior to 1st pass: 4.1 + Time after variat. SCF: 2.9 + Time prior to 1st pass: 2.9 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 19867661 + Max. records in memory = 3 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.53 114526711 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 133.30 133298746 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265349635 -8.56D+01 1.61D-05 4.89D-06 4.2 - d= 0,ls=0.0,diis 2 -76.4265352879 -3.24D-07 8.11D-06 8.71D-07 4.3 - d= 0,ls=0.0,diis 3 -76.4265353157 -2.79D-08 3.14D-06 5.18D-07 4.4 - d= 0,ls=0.0,diis 4 -76.4265353578 -4.21D-08 7.60D-07 2.93D-09 4.5 - d= 0,ls=0.0,diis 5 -76.4265353581 -3.20D-10 3.46D-07 6.73D-11 4.7 + d= 0,ls=0.0,diis 1 -76.4265352761 -8.56D+01 1.61D-05 4.88D-06 3.1 + d= 0,ls=0.0,diis 2 -76.4265356001 -3.24D-07 8.11D-06 8.70D-07 3.2 + d= 0,ls=0.0,diis 3 -76.4265356279 -2.78D-08 3.14D-06 5.17D-07 3.3 + d= 0,ls=0.0,diis 4 -76.4265356699 -4.20D-08 7.60D-07 2.92D-09 3.4 + d= 0,ls=0.0,diis 5 -76.4265356703 -3.20D-10 3.46D-07 6.72D-11 3.5 - Total DFT energy = -76.426535358144 - One electron energy = -123.091679000027 - Coulomb energy = 46.762612614790 - Exchange-Corr. energy = -9.295918126954 - Nuclear repulsion energy = 9.198449154048 + Total DFT energy = -76.426535670253 + One electron energy = -123.091697328080 + Coulomb energy = 46.762623268753 + Exchange-Corr. energy = -9.295919626582 + Nuclear repulsion energy = 9.198458015657 - Numeric. integr. density = 10.000000014294 + Numeric. integr. density = 10.000000012459 - Total iterative time = 0.5s + Total iterative time = 0.6s @@ -5114,16 +7704,16 @@ task dft optimize center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09837713 + x = 0.00000000 y = 0.00000000 z = 0.09836969 moments of inertia (a.u.) ------------------ - 2.147074849561 0.000000000000 0.000000000000 - 0.000000000000 6.316465524404 0.000000000000 - 0.000000000000 0.000000000000 4.169390674844 + 2.147022231139 0.000000000000 0.000000000000 + 0.000000000000 6.316456273975 0.000000000000 + 0.000000000000 0.000000000000 4.169434042837 Line search: - step= 1.00 grad=-2.2D-06 hess= 1.1D-06 energy= -76.426535 mode=accept - new step= 1.00 predicted energy= -76.426535 + step= 1.00 grad=-2.2D-06 hess= 1.1D-06 energy= -76.426536 mode=accept + new step= 1.00 predicted energy= -76.426536 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -5140,9 +7730,9 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11691907 - 2 H 1.0000 -0.76107928 0.00000000 -0.46262959 - 3 H 1.0000 0.76107928 0.00000000 -0.46262959 + 1 O 8.0000 0.00000000 0.00000000 0.11691434 + 2 H 1.0000 -0.76108324 0.00000000 -0.46262722 + 3 H 1.0000 0.76108324 0.00000000 -0.46262722 Atomic Mass ----------- @@ -5151,13 +7741,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.1984491540 + Effective nuclear repulsion energy (a.u.) 9.1984580157 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0190737298 + 0.0000000000 0.0000000000 0.0190111032 Symmetry information -------------------- @@ -5177,6 +7767,24 @@ task dft optimize + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5207,6 +7815,374 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5303,6 +8279,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5321,6 +8303,37 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5351,6 +8364,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5411,6 +8430,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5441,35 +8466,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5500,50 +8496,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5565,7 +8517,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -5600,6 +8552,27 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5631,12 +8604,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5649,15 +8616,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5676,12 +8634,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5706,6 +8658,60 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5750,9 +8756,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5776,6 +8780,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5788,6 +8793,26 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" Summary of "ao basis" -> "ao basis" (spherical) @@ -5800,6 +8825,19 @@ task dft optimize H aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: Symmetry analysis of basis -------------------------- @@ -5809,9 +8847,48 @@ task dft optimize b2 18 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + The DFT is already converged - Total DFT energy = -76.426535358144 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Total DFT energy = -76.426535670253 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" @@ -5832,6 +8909,13 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5844,6 +8928,125 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5868,12 +9071,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5922,12 +9137,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5964,60 +9173,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6150,6 +9305,84 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6240,6 +9473,156 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6441,15 +9824,39 @@ task dft optimize This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + hyb_mgga_x_bmk 1.000 Grid Information @@ -6463,6 +9870,18 @@ task dft optimize H 0.35 100 14.0 1202 Grid pruning is: on Number of quadrature shells: 200 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Spatial weights used: Erf1 Convergence Information @@ -6476,6 +9895,18 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + dE on: start ASAP start dE off: 2 iters 50 iters 50 iters @@ -6489,6 +9920,18 @@ task dft optimize Schwarz screening/accCoul: 1.00D-14 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + NWChem DFT Gradient Module -------------------------- @@ -6498,6 +9941,17 @@ task dft optimize charge = 0.00 wavefunction = closed shell + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Using symmetry @@ -6505,22 +9959,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.220945 0.000000 0.000000 0.000011 - 2 H -1.438231 0.000000 -0.874243 -0.000004 0.000000 -0.000006 - 3 H 1.438231 0.000000 -0.874243 0.000004 0.000000 -0.000006 + 1 O 0.000000 0.000000 0.220936 0.000000 0.000000 0.000011 + 2 H -1.438239 0.000000 -0.874239 -0.000004 0.000000 -0.000005 + 3 H 1.438239 0.000000 -0.874239 0.000004 0.000000 -0.000005 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.06 | + | CPU | 0.00 | 0.04 | ---------------------------------------- - | WALL | 0.01 | 0.06 | + | WALL | 0.00 | 0.04 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.42653536 -1.1D-06 0.00001 0.00001 0.00055 0.00103 5.2 +@ 2 -76.42653567 -1.1D-06 0.00001 0.00001 0.00055 0.00103 3.9 ok ok @@ -6534,7 +9988,7 @@ task dft optimize ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95662 0.00001 2 Stretch 1 3 0.95662 0.00001 - 3 Bend 2 1 3 105.42272 -0.00000 + 3 Bend 2 1 3 105.42368 -0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -6551,6 +10005,48 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6603,6 +10099,13 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -6613,6 +10116,9 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -6620,6 +10126,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6644,12 +10168,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6661,57 +10179,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -6735,6 +10202,8 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -6904,6 +10373,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6933,7 +10408,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -7007,31 +10481,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7139,6 +10588,13 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7157,6 +10613,436 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -7199,7 +11085,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -7261,31 +11147,31 @@ task dft optimize 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 - Time after variat. SCF: 5.4 - Time prior to 1st pass: 5.4 + Time after variat. SCF: 4.0 + Time prior to 1st pass: 4.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 19867661 + Max. records in memory = 3 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.53 114526447 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 133.30 133298746 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265353583 -8.56D+01 2.45D-07 7.51D-10 5.5 - d= 0,ls=0.0,diis 2 -76.4265353584 -6.61D-11 7.37D-08 7.14D-11 5.6 + d= 0,ls=0.0,diis 1 -76.4265356703 -8.56D+01 2.36D-07 7.04D-10 4.1 + d= 0,ls=0.0,diis 2 -76.4265356704 -7.88D-11 7.17D-08 6.79D-11 4.2 - Total DFT energy = -76.426535358364 - One electron energy = -123.091814387228 - Coulomb energy = 46.762692708737 - Exchange-Corr. energy = -9.295927791115 - Nuclear repulsion energy = 9.198514111243 + Total DFT energy = -76.426535670388 + One electron energy = -123.091829229953 + Coulomb energy = 46.762701318245 + Exchange-Corr. energy = -9.295929050933 + Nuclear repulsion energy = 9.198521292253 - Numeric. integr. density = 10.000000014295 + Numeric. integr. density = 10.000000012460 Total iterative time = 0.2s @@ -7304,16 +11190,16 @@ task dft optimize center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09836170 + x = 0.00000000 y = 0.00000000 z = 0.09835481 moments of inertia (a.u.) ------------------ - 2.146965751191 0.000000000000 0.000000000000 - 0.000000000000 6.316381059029 0.000000000000 - 0.000000000000 0.000000000000 4.169415307838 + 2.146917062688 0.000000000000 0.000000000000 + 0.000000000000 6.316373927553 0.000000000000 + 0.000000000000 0.000000000000 4.169456864865 Line search: - step= 1.00 grad=-2.8D-10 hess= 5.8D-11 energy= -76.426535 mode=accept - new step= 1.00 predicted energy= -76.426535 + step= 1.00 grad=-2.6D-10 hess= 1.3D-10 energy= -76.426536 mode=accept + new step= 1.00 predicted energy= -76.426536 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -7330,9 +11216,9 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11690925 - 2 H 1.0000 -0.76108153 0.00000000 -0.46262468 - 3 H 1.0000 0.76108153 0.00000000 -0.46262468 + 1 O 8.0000 0.00000000 0.00000000 0.11690487 + 2 H 1.0000 -0.76108532 0.00000000 -0.46262249 + 3 H 1.0000 0.76108532 0.00000000 -0.46262249 Atomic Mass ----------- @@ -7341,13 +11227,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.1985141112 + Effective nuclear repulsion energy (a.u.) 9.1985212923 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0189438798 + 0.0000000000 0.0000000000 0.0188859291 Symmetry information -------------------- @@ -7385,161 +11271,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7594,86 +11325,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -7770,6 +11421,39 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -7804,12 +11488,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7828,43 +11506,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7877,36 +11518,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7932,6 +11543,28 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -7956,11 +11589,19 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7973,23 +11614,688 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types + input line that generated warning: + input line that generated warning: ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d + + Symmetry analysis of basis -------------------------- @@ -7999,42 +12305,15 @@ task dft optimize b2 18 + + The DFT is already converged - Total DFT energy = -76.426535358364 - - **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + Total DFT energy = -76.426535670388 + angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" @@ -8048,6 +12327,8 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8060,19 +12341,8 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8085,6 +12355,12 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -8124,36 +12400,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8184,6 +12430,24 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8280,6 +12544,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8316,6 +12586,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8370,9 +12646,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8396,9 +12669,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8424,10 +12694,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8451,8 +12717,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8478,8 +12743,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8503,58 +12766,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8610,6 +12821,545 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8637,7 +13387,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -8695,22 +13445,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.220926 0.000000 0.000000 0.000000 - 2 H -1.438236 0.000000 -0.874234 -0.000000 0.000000 -0.000000 - 3 H 1.438236 0.000000 -0.874234 0.000000 0.000000 -0.000000 + 1 O 0.000000 0.000000 0.220918 0.000000 0.000000 0.000000 + 2 H -1.438243 0.000000 -0.874230 -0.000000 0.000000 -0.000000 + 3 H 1.438243 0.000000 -0.874230 0.000000 0.000000 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.04 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.04 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.42653536 -2.2D-10 0.00000 0.00000 0.00001 0.00002 6.1 +@ 3 -76.42653567 -1.3D-10 0.00000 0.00000 0.00001 0.00002 4.6 ok ok ok ok @@ -8724,7 +13474,7 @@ task dft optimize ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95661 0.00000 2 Stretch 1 3 0.95661 0.00000 - 3 Bend 2 1 3 105.42428 0.00000 + 3 Bend 2 1 3 105.42518 0.00000 ---------------------- @@ -8734,7 +13484,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.42653536 -2.2D-10 0.00000 0.00000 0.00001 0.00002 6.1 +@ 3 -76.42653567 -1.3D-10 0.00000 0.00000 0.00001 0.00002 4.6 ok ok ok ok @@ -8748,7 +13498,7 @@ task dft optimize ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95661 0.00000 2 Stretch 1 3 0.95661 0.00000 - 3 Bend 2 1 3 105.42428 0.00000 + 3 Bend 2 1 3 105.42518 0.00000 @@ -8759,9 +13509,9 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11690925 - 2 H 1.0000 -0.76108153 0.00000000 -0.46262468 - 3 H 1.0000 0.76108153 0.00000000 -0.46262468 + 1 O 8.0000 0.00000000 0.00000000 0.11690487 + 2 H 1.0000 -0.76108532 0.00000000 -0.46262249 + 3 H 1.0000 0.76108532 0.00000000 -0.46262249 Atomic Mass ----------- @@ -8770,13 +13520,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.1985141112 + Effective nuclear repulsion energy (a.u.) 9.1985212923 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0189438798 + 0.0000000000 0.0000000000 0.0188859291 Symmetry information -------------------- @@ -8803,9 +13553,9 @@ task dft optimize Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95661 -0.00081 - 2 Stretch 1 3 0.95661 -0.00081 - 3 Bend 2 1 3 105.42428 -0.39685 + 1 Stretch 1 2 0.95661 -0.00082 + 2 Stretch 1 3 0.95661 -0.00082 + 3 Bend 2 1 3 105.42518 -0.39595 ============================================================================== internuclear distances @@ -8825,7 +13575,7 @@ task dft optimize ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 105.42 + 2 H | 1 O | 3 H | 105.43 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== @@ -8833,7 +13583,7 @@ task dft optimize - Task times cpu: 4.2s wall: 5.1s + Task times cpu: 4.5s wall: 4.5s NWChem Input Module @@ -8917,24 +13667,468 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 0.0000000000 -0.0000000000 0.0000000000 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Symmetry information + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + -------------------- + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Group name Cs + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Group number 2 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Group order 2 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + No. of unique centers 5 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Symmetry unique atoms + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 1 2 3 4 5 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + NWChem DFT Module + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + ----------------- + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" @@ -9261,6 +14455,8 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9273,6 +14469,17 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9288,13 +14495,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -9518,25 +14719,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9589,7 +14771,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -9602,7 +14784,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -9678,42 +14860,42 @@ task dft optimize 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a' 20 a" - Time after variat. SCF: 6.4 - Time prior to 1st pass: 6.4 + Time after variat. SCF: 4.9 + Time prior to 1st pass: 4.9 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.7944455539 -1.89D+02 1.03D-02 7.19D-01 6.8 - d= 0,ls=0.0,diis 2 -152.8030498256 -8.60D-03 4.76D-03 6.95D-01 7.1 - d= 0,ls=0.0,diis 3 -152.8586418994 -5.56D-02 4.42D-04 1.77D-02 7.5 - d= 0,ls=0.0,diis 4 -152.8600832141 -1.44D-03 1.56D-04 3.02D-04 7.8 - d= 0,ls=0.0,diis 5 -152.8601039297 -2.07D-05 5.13D-05 4.95D-05 8.2 + d= 0,ls=0.0,diis 1 -152.7944432077 -1.89D+02 1.03D-02 7.19D-01 5.2 + d= 0,ls=0.0,diis 2 -152.8030347064 -8.59D-03 4.76D-03 6.95D-01 5.5 + d= 0,ls=0.0,diis 3 -152.8586451745 -5.56D-02 4.42D-04 1.77D-02 5.8 + d= 0,ls=0.0,diis 4 -152.8600863288 -1.44D-03 1.56D-04 3.02D-04 6.2 + d= 0,ls=0.0,diis 5 -152.8601070536 -2.07D-05 5.14D-05 5.02D-05 6.5 Resetting Diis - d= 0,ls=0.0,diis 6 -152.8601078602 -3.93D-06 2.93D-05 3.92D-06 8.5 - d= 0,ls=0.0,diis 7 -152.8601082460 -3.86D-07 5.39D-06 3.06D-08 8.8 - d= 0,ls=0.0,diis 8 -152.8601082499 -3.90D-09 8.16D-07 1.91D-08 9.2 - d= 0,ls=0.0,diis 9 -152.8601082515 -1.61D-09 8.94D-07 1.93D-09 9.5 - d= 0,ls=0.0,diis 10 -152.8601082518 -2.41D-10 2.65D-07 8.87D-11 9.9 + d= 0,ls=0.0,diis 6 -152.8601110520 -4.00D-06 2.95D-05 3.87D-06 6.8 + d= 0,ls=0.0,diis 7 -152.8601114348 -3.83D-07 5.37D-06 3.07D-08 7.2 + d= 0,ls=0.0,diis 8 -152.8601114388 -3.94D-09 8.18D-07 1.91D-08 7.5 + d= 0,ls=0.0,diis 9 -152.8601114404 -1.61D-09 8.95D-07 1.95D-09 7.8 + d= 0,ls=0.0,diis 10 -152.8601114406 -2.43D-10 2.65D-07 8.93D-11 8.2 - Total DFT energy = -152.860108251776 - One electron energy = -282.766428144963 - Coulomb energy = 111.831052270061 - Exchange-Corr. energy = -18.600050936296 + Total DFT energy = -152.860111440646 + One electron energy = -282.766450579224 + Coulomb energy = 111.831076784764 + Exchange-Corr. energy = -18.600056205607 Nuclear repulsion energy = 36.675318559422 - Numeric. integr. density = 20.000000000280 + Numeric. integr. density = 19.999999998879 - Total iterative time = 3.4s + Total iterative time = 3.3s @@ -9736,11 +14918,6 @@ task dft optimize 0.000000000000 8.278094548182 0.000000000000 0.000000000000 0.000000000000 280.528291675671 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -9766,12 +14943,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9784,90 +14955,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9892,17 +14979,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9921,67 +14997,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10075,6 +15090,14 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10094,6 +15117,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10105,6 +15134,10 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -10114,6 +15147,108 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10144,9 +15279,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10154,44 +15286,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10210,47 +15304,11 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10270,12 +15328,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10288,54 +15340,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10348,7 +15352,617 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + General Information + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + ------------------- SCF calculation type: DFT Wavefunction type: closed shell. @@ -10369,7 +15983,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -10382,7 +15996,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -10427,25 +16041,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.127894 2.859745 0.000000 0.000035 0.000018 0.000000 - 2 H 1.527466 3.581885 0.000000 -0.000028 0.000033 0.000000 - 3 H 0.123576 1.054352 0.000000 -0.000001 -0.000352 0.000000 - 4 O 0.116905 -2.627744 0.000000 -0.000065 0.000218 0.000000 - 5 H -0.781567 -3.246119 -1.443506 0.000030 0.000041 -0.000020 - 6 H -0.781567 -3.246119 1.443506 0.000030 0.000041 0.000020 + 1 O -0.127894 2.859745 0.000000 0.000030 0.000011 0.000000 + 2 H 1.527466 3.581885 0.000000 -0.000026 0.000029 0.000000 + 3 H 0.123576 1.054352 0.000000 0.000002 -0.000233 0.000000 + 4 O 0.116905 -2.627744 0.000000 -0.000067 0.000114 0.000000 + 5 H -0.781567 -3.246119 -1.443506 0.000030 0.000039 -0.000020 + 6 H -0.781567 -3.246119 1.443506 0.000030 0.000039 0.000020 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 0.49 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 0.49 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -152.86010825 0.0D+00 0.00030 0.00009 0.00000 0.00000 11.4 +@ 0 -152.86011144 0.0D+00 0.00019 0.00006 0.00000 0.00000 9.6 @@ -10458,8 +16072,8 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95570 -0.00001 - 2 Stretch 1 3 0.96460 0.00005 - 3 Stretch 3 4 1.94849 -0.00030 + 2 Stretch 1 3 0.96460 0.00004 + 3 Stretch 3 4 1.94849 -0.00019 4 Stretch 4 5 0.95741 -0.00001 5 Stretch 4 6 0.95741 -0.00001 6 Bend 1 3 4 171.96658 -0.00003 @@ -10498,12 +16112,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10516,12 +16124,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10531,7 +16133,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -10552,16 +16154,16 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -10582,6 +16184,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10678,6 +16298,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10696,6 +16322,60 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10780,18 +16460,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10828,204 +16496,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11093,6 +16563,582 @@ task dft optimize + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types @@ -11132,7 +17178,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -11145,7 +17191,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -11195,36 +17241,36 @@ task dft optimize 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 11.6 - Time prior to 1st pass: 11.6 + Time after variat. SCF: 9.7 + Time prior to 1st pass: 9.7 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601095384 -1.90D+02 2.72D-05 2.89D-06 12.0 - d= 0,ls=0.0,diis 2 -152.8601098684 -3.30D-07 5.86D-06 4.67D-07 12.3 - d= 0,ls=0.0,diis 3 -152.8601098783 -9.96D-09 1.86D-06 3.87D-07 12.7 - d= 0,ls=0.0,diis 4 -152.8601099104 -3.20D-08 6.33D-07 4.72D-10 13.0 - d= 0,ls=0.0,diis 5 -152.8601099105 -9.17D-11 7.84D-08 1.08D-10 13.3 + d= 0,ls=0.0,diis 1 -152.8601119258 -1.90D+02 1.80D-05 1.59D-06 10.1 + d= 0,ls=0.0,diis 2 -152.8601121026 -1.77D-07 4.26D-06 2.57D-07 10.4 + d= 0,ls=0.0,diis 3 -152.8601121077 -5.08D-09 1.34D-06 2.16D-07 10.7 + d= 0,ls=0.0,diis 4 -152.8601121255 -1.78D-08 4.06D-07 2.00D-10 11.0 + d= 0,ls=0.0,diis 5 -152.8601121256 -4.37D-11 4.96D-08 4.79D-11 11.3 - Total DFT energy = -152.860109910473 - One electron energy = -282.728157257930 - Coulomb energy = 111.811749458316 - Exchange-Corr. energy = -18.599948072846 - Nuclear repulsion energy = 36.656245961988 + Total DFT energy = -152.860112125561 + One electron energy = -282.741840310529 + Coulomb energy = 111.818649386477 + Exchange-Corr. energy = -18.599985962248 + Nuclear repulsion energy = 36.663064760738 - Numeric. integr. density = 20.000000000220 + Numeric. integr. density = 19.999999998833 - Total iterative time = 1.7s + Total iterative time = 1.6s @@ -11239,16 +17285,16 @@ task dft optimize center of mass -------------- - x = -0.00239623 y = 0.05139986 z = 0.00000000 + x = -0.00240144 y = 0.05137286 z = 0.00000000 moments of inertia (a.u.) ------------------ - 281.206222802673 -0.030766810038 0.000000000000 - -0.030766810038 8.278439008905 0.000000000000 - 0.000000000000 0.000000000000 281.086817463446 + 281.006156245533 -0.016436420694 0.000000000000 + -0.016436420694 8.278403967359 0.000000000000 + 0.000000000000 0.000000000000 280.886700012877 Line search: - step= 1.00 grad=-1.8D-06 hess= 1.7D-07 energy= -152.860110 mode=restrict - new step= 4.00 predicted energy= -152.860113 + step= 1.00 grad=-8.0D-07 hess= 1.1D-07 energy= -152.860112 mode=downhill + new step= 3.50 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -11266,12 +17312,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06693052 1.52008668 0.00000000 - 2 H 1.0000 0.81035595 1.89940996 0.00000000 - 3 H 1.0000 0.06467393 0.56481175 0.00000000 - 4 O 8.0000 0.06123666 -1.39573775 0.00000000 - 5 H 1.0000 -0.41431587 -1.72397738 -0.76346771 - 6 H 1.0000 -0.41431587 -1.72397738 0.76346771 + 1 O 8.0000 -0.06731830 1.51730072 0.00000000 + 2 H 1.0000 0.80964024 1.89735044 0.00000000 + 3 H 1.0000 0.06470319 0.56198891 0.00000000 + 4 O 8.0000 0.06158588 -1.39326822 0.00000000 + 5 H 1.0000 -0.41395336 -1.72137799 -0.76352028 + 6 H 1.0000 -0.41395336 -1.72137799 0.76352028 Atomic Mass ----------- @@ -11280,13 +17326,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.5992825531 + Effective nuclear repulsion energy (a.u.) 36.6324656199 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0016010170 0.0208973495 0.0000000000 + 0.0010908813 0.0167116022 0.0000000000 Symmetry information -------------------- @@ -11327,6 +17373,235 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -11468,6 +17743,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11492,6 +17785,156 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11929,13 +18372,48 @@ task dft optimize H aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Symmetry analysis of basis -------------------------- a' 115 a" 69 + **** WARNING Zero Coefficient **** on atom " O" Caching 1-el integrals + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + General Information ------------------- @@ -11958,7 +18436,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -11971,7 +18449,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -12021,34 +18499,34 @@ task dft optimize 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 13.6 - Time prior to 1st pass: 13.6 + Time after variat. SCF: 11.5 + Time prior to 1st pass: 11.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601094672 -1.89D+02 8.13D-05 2.58D-05 14.0 - d= 0,ls=0.0,diis 2 -152.8601123940 -2.93D-06 1.73D-05 4.18D-06 14.3 - d= 0,ls=0.0,diis 3 -152.8601124831 -8.90D-08 5.51D-06 3.45D-06 14.7 - d= 0,ls=0.0,diis 4 -152.8601127685 -2.85D-07 1.83D-06 4.08D-09 15.0 - d= 0,ls=0.0,diis 5 -152.8601127693 -7.95D-10 2.32D-07 9.65D-10 15.3 + d= 0,ls=0.0,diis 1 -152.8601116169 -1.89D+02 4.49D-05 9.92D-06 11.9 + d= 0,ls=0.0,diis 2 -152.8601127224 -1.11D-06 1.06D-05 1.58D-06 12.2 + d= 0,ls=0.0,diis 3 -152.8601127528 -3.04D-08 3.33D-06 1.34D-06 12.5 + d= 0,ls=0.0,diis 4 -152.8601128634 -1.11D-07 1.01D-06 1.26D-09 12.9 + d= 0,ls=0.0,diis 5 -152.8601128637 -2.79D-10 1.24D-07 2.99D-10 13.2 - Total DFT energy = -152.860112769271 - One electron energy = -282.613864542613 - Coulomb energy = 111.754116099007 - Exchange-Corr. energy = -18.599646878777 - Nuclear repulsion energy = 36.599282553112 + Total DFT energy = -152.860112863684 + One electron energy = -282.680397177143 + Coulomb energy = 111.787632110267 + Exchange-Corr. energy = -18.599813416670 + Nuclear repulsion energy = 36.632465619862 - Numeric. integr. density = 19.999999999927 + Numeric. integr. density = 19.999999998739 Total iterative time = 1.7s @@ -12065,13 +18543,13 @@ task dft optimize center of mass -------------- - x = -0.00232466 y = 0.05233147 z = 0.00000000 + x = -0.00235498 y = 0.05208267 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.877402458513 -0.123521176607 0.000000000000 - -0.123521176607 8.279505444735 0.000000000000 - 0.000000000000 0.000000000000 282.765706674901 + 281.898111133564 -0.057711114771 0.000000000000 + -0.057711114771 8.279181199973 0.000000000000 + 0.000000000000 0.000000000000 281.784935466373 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12079,6 +18557,607 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12499,12 +19578,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12512,189 +19585,26 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information + angular momentum value: 0 standard basis set name: "aug-pc-2" ------------------- + input line that generated warning: SCF calculation type: DFT + 235: 0.147820E+05 0.535190E-03 0.000000E+00 Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + **** WARNING Zero Coefficient **** on atom " O" Alpha electrons : 10 + angular momentum value: 0 standard basis set name: "aug-pc-2" Beta electrons : 10 + input line that generated warning: Charge : 0 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. @@ -12706,7 +19616,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -12719,7 +19629,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -12764,25 +19674,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126480 2.872547 0.000000 -0.000125 0.000018 0.000000 - 2 H 1.531351 3.589364 0.000000 0.000037 -0.000056 0.000000 - 3 H 0.122216 1.067339 0.000000 0.000097 -0.000046 0.000000 - 4 O 0.115721 -2.637562 0.000000 0.000140 0.000166 0.000000 - 5 H -0.782943 -3.257845 -1.442745 -0.000075 -0.000041 0.000012 - 6 H -0.782943 -3.257845 1.442745 -0.000075 -0.000041 -0.000012 + 1 O -0.127213 2.867283 0.000000 -0.000106 -0.000022 0.000000 + 2 H 1.529998 3.585472 0.000000 0.000036 -0.000044 0.000000 + 3 H 0.122271 1.062005 0.000000 0.000080 0.000040 0.000000 + 4 O 0.116380 -2.632895 0.000000 0.000114 0.000089 0.000000 + 5 H -0.782258 -3.252933 -1.442844 -0.000062 -0.000032 0.000015 + 6 H -0.782258 -3.252933 1.442844 -0.000062 -0.000032 -0.000015 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 0.49 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.49 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -152.86011277 -4.5D-06 0.00008 0.00004 0.00661 0.01299 16.9 +@ 1 -152.86011286 -1.4D-06 0.00006 0.00003 0.00379 0.00765 14.6 @@ -12794,2222 +19704,18 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95578 0.00001 - 2 Stretch 1 3 0.96430 -0.00003 - 3 Stretch 3 4 1.96055 -0.00008 - 4 Stretch 4 5 0.95748 0.00004 - 5 Stretch 4 6 0.95748 0.00004 - 6 Bend 1 3 4 172.05551 -0.00003 - 7 Bend 2 1 3 105.53877 -0.00006 - 8 Bend 3 4 5 110.10156 0.00001 - 9 Bend 3 4 6 110.10156 0.00001 - 10 Bend 5 4 6 105.75921 -0.00005 - 11 Torsion 1 3 4 5 58.11301 -0.00002 - 12 Torsion 1 3 4 6 -58.11301 0.00002 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 17.1 - Time prior to 1st pass: 17.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601125789 -1.89D+02 3.91D-05 5.19D-06 17.4 - d= 0,ls=0.0,diis 2 -152.8601131490 -5.70D-07 7.28D-06 6.23D-07 17.8 - d= 0,ls=0.0,diis 3 -152.8601131547 -5.71D-09 2.41D-06 6.18D-07 18.1 - d= 0,ls=0.0,diis 4 -152.8601132056 -5.08D-08 8.91D-07 9.08D-10 18.4 - d= 0,ls=0.0,diis 5 -152.8601132057 -1.56D-10 1.07D-07 1.62D-10 18.7 - - - Total DFT energy = -152.860113205734 - One electron energy = -282.560224864537 - Coulomb energy = 111.727146928434 - Exchange-Corr. energy = -18.599543586794 - Nuclear repulsion energy = 36.572508317164 - - Numeric. integr. density = 19.999999999935 - - Total iterative time = 1.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00235855 y = 0.05260611 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 283.686226617501 -0.215629191736 0.000000000000 - -0.215629191736 8.277480187254 0.000000000000 - 0.000000000000 0.000000000000 283.570653450804 - Line search: - step= 1.00 grad=-8.4D-07 hess= 4.0D-07 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06641507 1.52241254 0.00000000 - 2 H 1.0000 0.81107619 1.90125819 0.00000000 - 3 H 1.0000 0.06428148 0.56704311 0.00000000 - 4 O 8.0000 0.06067810 -1.39771429 0.00000000 - 5 H 1.0000 -0.41445821 -1.72619183 -0.76355196 - 6 H 1.0000 -0.41445821 -1.72619183 0.76355196 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5725083172 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0010308040 0.0255181260 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - The DFT is already converged - - Total DFT energy = -152.860113205734 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125506 2.876943 0.000000 -0.000072 0.000047 0.000000 - 2 H 1.532712 3.592857 0.000000 0.000026 -0.000009 0.000000 - 3 H 0.121474 1.071556 0.000000 0.000054 -0.000029 0.000000 - 4 O 0.114665 -2.641297 0.000000 0.000047 0.000012 0.000000 - 5 H -0.783212 -3.262030 -1.442904 -0.000028 -0.000010 0.000022 - 6 H -0.783212 -3.262030 1.442904 -0.000028 -0.000010 -0.000022 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.65 | - ---------------------------------------- - | WALL | 0.01 | 0.65 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -152.86011321 -4.4D-07 0.00004 0.00002 0.00239 0.00439 20.3 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95578 0.00002 - 2 Stretch 1 3 0.96427 0.00004 - 3 Stretch 3 4 1.96476 0.00001 - 4 Stretch 4 5 0.95743 -0.00000 - 5 Stretch 4 6 0.95743 -0.00000 - 6 Bend 1 3 4 172.10509 -0.00002 - 7 Bend 2 1 3 105.56183 -0.00002 - 8 Bend 3 4 5 110.12038 0.00000 - 9 Bend 3 4 6 110.12038 0.00000 - 10 Bend 5 4 6 105.78507 -0.00002 - 11 Torsion 1 3 4 5 58.13983 -0.00001 - 12 Torsion 1 3 4 6 -58.13983 0.00001 + 1 Stretch 1 2 0.95577 0.00001 + 2 Stretch 1 3 0.96439 -0.00006 + 3 Stretch 3 4 1.95526 -0.00003 + 4 Stretch 4 5 0.95747 0.00003 + 5 Stretch 4 6 0.95747 0.00003 + 6 Bend 1 3 4 172.04037 -0.00003 + 7 Bend 2 1 3 105.56230 -0.00005 + 8 Bend 3 4 5 110.08867 0.00000 + 9 Bend 3 4 6 110.08867 0.00000 + 10 Bend 5 4 6 105.77109 -0.00004 + 11 Torsion 1 3 4 5 58.11266 -0.00002 + 12 Torsion 1 3 4 6 -58.11266 0.00002 13 Torsion 2 1 3 4 180.00000 -0.00000 no constraints, skipping 0.0000000000000000 @@ -15247,54 +19953,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -15363,6 +20021,60 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15423,162 +20135,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15633,24 +20195,600 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- + angular momentum value: 0 standard basis set name: "aug-pc-2" bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d + input line that generated warning: Symmetry analysis of basis -------------------------- a' 115 a" 69 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 Caching 1-el integrals + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + General Information ------------------- @@ -15673,7 +20811,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -15686,7 +20824,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -15736,34 +20874,34 @@ task dft optimize 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 20.5 - Time prior to 1st pass: 20.5 + Time after variat. SCF: 14.7 + Time prior to 1st pass: 14.7 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132173 -1.89D+02 3.76D-06 2.65D-07 20.9 - d= 0,ls=0.0,diis 2 -152.8601132441 -2.69D-08 1.08D-06 7.60D-09 21.3 - d= 0,ls=0.0,diis 3 -152.8601132443 -2.30D-10 3.12D-07 7.94D-09 21.6 + d= 0,ls=0.0,diis 1 -152.8601129110 -1.89D+02 9.89D-06 6.90D-07 15.1 + d= 0,ls=0.0,diis 2 -152.8601129826 -7.16D-08 2.06D-06 2.22D-08 15.4 + d= 0,ls=0.0,diis 3 -152.8601129830 -3.55D-10 5.17D-07 2.61D-08 15.7 - Total DFT energy = -152.860113244337 - One electron energy = -282.562677698921 - Coulomb energy = 111.728396931761 - Exchange-Corr. energy = -18.599586264714 - Nuclear repulsion energy = 36.573753787538 + Total DFT energy = -152.860112982955 + One electron energy = -282.667940670887 + Coulomb energy = 111.781338117178 + Exchange-Corr. energy = -18.599763936406 + Nuclear repulsion energy = 36.626253507159 - Numeric. integr. density = 19.999999999949 + Numeric. integr. density = 19.999999998703 - Total iterative time = 1.1s + Total iterative time = 1.0s @@ -15778,15 +20916,3643 @@ task dft optimize center of mass -------------- - x = -0.00240298 y = 0.05264777 z = 0.00000000 + x = -0.00239997 y = 0.05217336 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.661394413389 -0.230023585603 0.000000000000 - -0.230023585603 8.276923380623 0.000000000000 - 0.000000000000 0.000000000000 283.542890247983 + 282.085474172775 -0.098012690879 0.000000000000 + -0.098012690879 8.277667375574 0.000000000000 + 0.000000000000 0.000000000000 281.968396630786 Line search: - step= 1.00 grad=-5.9D-08 hess= 2.0D-08 energy= -152.860113 mode=accept + step= 1.00 grad=-1.8D-07 hess= 6.5D-08 energy= -152.860113 mode=downhill + new step= 1.42 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06701272 1.51808404 0.00000000 + 2 H 1.0000 0.80993931 1.89808963 0.00000000 + 3 H 1.0000 0.06436291 0.56258726 0.00000000 + 4 O 8.0000 0.06119882 -1.39388737 0.00000000 + 5 H 1.0000 -0.41389203 -1.72212884 -0.76367488 + 6 H 1.0000 -0.41389203 -1.72212884 0.76367488 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6236240412 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000132691 0.0188831768 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 15.9 + Time prior to 1st pass: 15.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601129844 -1.89D+02 4.25D-06 1.25D-07 16.2 + d= 0,ls=0.0,diis 2 -152.8601129977 -1.33D-08 8.74D-07 2.73D-09 16.6 + d= 0,ls=0.0,diis 3 -152.8601129979 -1.76D-10 1.68D-07 2.24D-09 16.9 + + + Total DFT energy = -152.860112997903 + One electron energy = -282.662799052591 + Coulomb energy = 111.778825033512 + Exchange-Corr. energy = -18.599763020018 + Nuclear repulsion energy = 36.623624041194 + + Numeric. integr. density = 19.999999998706 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00241903 y = 0.05221175 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.164835119191 -0.115090679537 0.000000000000 + -0.115090679537 8.277030105175 0.000000000000 + 0.000000000000 0.000000000000 282.046109353370 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.126636 2.868763 0.000000 -0.000030 0.000071 0.000000 + 2 H 1.530563 3.586869 0.000000 0.000005 0.000009 0.000000 + 3 H 0.121628 1.063136 0.000000 0.000032 -0.000072 0.000000 + 4 O 0.115649 -2.634065 0.000000 0.000005 -0.000021 0.000000 + 5 H -0.782143 -3.254352 -1.443136 -0.000006 0.000006 0.000009 + 6 H -0.782143 -3.254352 1.443136 -0.000006 0.000006 -0.000009 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -152.86011300 -1.3D-07 0.00008 0.00002 0.00084 0.00148 18.2 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95575 0.00001 + 2 Stretch 1 3 0.96449 0.00008 + 3 Stretch 3 4 1.95648 0.00001 + 4 Stretch 4 5 0.95742 -0.00001 + 5 Stretch 4 6 0.95742 -0.00001 + 6 Bend 1 3 4 172.07857 -0.00002 + 7 Bend 2 1 3 105.59954 0.00001 + 8 Bend 3 4 5 110.09890 -0.00001 + 9 Bend 3 4 6 110.09890 -0.00001 + 10 Bend 5 4 6 105.81033 -0.00000 + 11 Torsion 1 3 4 5 58.14254 -0.00001 + 12 Torsion 1 3 4 6 -58.14254 0.00001 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + Summary of "ao basis" -> "ao basis" (spherical) + input line that generated warning: + ------------------------------------------------------------------------------ + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + Tag Description Shells Functions and Types + + ---------------- ------------------------------ ------ --------------------- + + bqH aug-pc-2 9 23 4s3p2d + **** WARNING Zero Coefficient **** on atom " O" + bqO aug-pc-2 14 46 5s4p3d2f + angular momentum value: 0 standard basis set name: "aug-pc-2" + O aug-pc-2 14 46 5s4p3d2f + input line that generated warning: + H aug-pc-2 9 23 4s3p2d + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 18.4 + Time prior to 1st pass: 18.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601129769 -1.89D+02 4.94D-06 4.19D-07 18.7 + d= 0,ls=0.0,diis 2 -152.8601130204 -4.35D-08 1.74D-06 2.92D-08 19.0 + d= 0,ls=0.0,diis 3 -152.8601130204 5.64D-11 5.68D-07 3.53D-08 19.3 + + + Total DFT energy = -152.860113020379 + One electron energy = -282.663351055098 + Coulomb energy = 111.779078937821 + Exchange-Corr. energy = -18.599807852056 + Nuclear repulsion energy = 36.623966948953 + + Numeric. integr. density = 19.999999998679 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00246509 y = 0.05233708 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.168675963862 -0.124974764504 0.000000000000 + -0.124974764504 8.276712031584 0.000000000000 + 0.000000000000 0.000000000000 282.048408936192 + Line search: + step= 1.00 grad=-3.9D-08 hess= 1.7D-08 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -15804,12 +24570,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06634921 1.52236687 0.00000000 - 2 H 1.0000 0.81113108 1.90116085 0.00000000 - 3 H 1.0000 0.06407677 0.56702587 0.00000000 - 4 O 8.0000 0.06055573 -1.39761564 0.00000000 - 5 H 1.0000 -0.41435505 -1.72616104 -0.76365995 - 6 H 1.0000 -0.41435505 -1.72616104 0.76365995 + 1 O 8.0000 -0.06697524 1.51816989 0.00000000 + 2 H 1.0000 0.81006464 1.89793518 0.00000000 + 3 H 1.0000 0.06410329 0.56274365 0.00000000 + 4 O 8.0000 0.06110277 -1.39381382 0.00000000 + 5 H 1.0000 -0.41379559 -1.72220951 -0.76373051 + 6 H 1.0000 -0.41379559 -1.72220951 0.76373051 Atomic Mass ----------- @@ -15818,13 +24584,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.5737537875 + Effective nuclear repulsion energy (a.u.) 36.6239669490 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0002833677 0.0262189370 0.0000000000 + -0.0007616097 0.0209917662 0.0000000000 Symmetry information -------------------- @@ -16138,6 +24904,60 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16198,6 +25018,217 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16366,6 +25397,60 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16426,6 +25511,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16442,6 +25533,7 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -16454,31 +25546,590 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Summary of "ao basis" -> "ao basis" (spherical) + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + ------------------------------------------------------------------------------ + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Tag Description Shells Functions and Types + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + ---------------- ------------------------------ ------ --------------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + bqH aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + bqO aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + O aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + H aug-pc-2 9 23 4s3p2d + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Symmetry analysis of basis + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + -------------------------- + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + a' 115 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + a" 69 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + The DFT is already converged - Total DFT energy = -152.860113244337 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16503,12 +26154,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -16533,6 +26178,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Total DFT energy = -152.860113020379 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -16558,76 +26204,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -16929,6 +26505,31 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16989,6 +26590,36 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17026,6 +26657,22 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -17050,10 +26697,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -17066,23 +26709,10 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -17112,7 +26742,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -17125,7 +26755,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -17170,25 +26800,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125382 2.876856 0.000000 -0.000015 -0.000017 0.000000 - 2 H 1.532815 3.592673 0.000000 -0.000004 -0.000004 0.000000 - 3 H 0.121088 1.071524 0.000000 0.000026 0.000027 0.000000 - 4 O 0.114434 -2.641111 0.000000 0.000014 -0.000010 0.000000 - 5 H -0.783018 -3.261971 -1.443108 -0.000011 0.000002 -0.000005 - 6 H -0.783018 -3.261971 1.443108 -0.000011 0.000002 0.000005 + 1 O -0.126565 2.868925 0.000000 -0.000000 -0.000030 0.000000 + 2 H 1.530800 3.586577 0.000000 -0.000007 0.000004 0.000000 + 3 H 0.121138 1.063431 0.000000 0.000015 0.000035 0.000000 + 4 O 0.115467 -2.633926 0.000000 -0.000008 -0.000030 0.000000 + 5 H -0.781960 -3.254504 -1.443241 0.000000 0.000011 -0.000007 + 6 H -0.781960 -3.254504 1.443241 0.000000 0.000011 0.000007 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 0.48 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 0.48 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -152.86011324 -3.9D-08 0.00002 0.00001 0.00016 0.00039 23.2 +@ 3 -152.86011302 -2.2D-08 0.00002 0.00001 0.00020 0.00049 20.6 ok @@ -17200,18 +26830,18 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 -0.00001 - 2 Stretch 1 3 0.96420 -0.00002 - 3 Stretch 3 4 1.96464 0.00001 - 4 Stretch 4 5 0.95742 0.00001 - 5 Stretch 4 6 0.95742 0.00001 - 6 Bend 1 3 4 172.12319 -0.00002 - 7 Bend 2 1 3 105.57495 -0.00000 - 8 Bend 3 4 5 110.12347 -0.00001 - 9 Bend 3 4 6 110.12347 -0.00001 - 10 Bend 5 4 6 105.80689 -0.00000 - 11 Torsion 1 3 4 5 58.15493 -0.00000 - 12 Torsion 1 3 4 6 -58.15493 0.00000 + 1 Stretch 1 2 0.95573 -0.00001 + 2 Stretch 1 3 0.96438 -0.00002 + 3 Stretch 3 4 1.95656 0.00001 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.10028 -0.00002 + 7 Bend 2 1 3 105.60114 0.00001 + 8 Bend 3 4 5 110.10614 -0.00001 + 9 Bend 3 4 6 110.10614 -0.00001 + 10 Bend 5 4 6 105.82109 0.00001 + 11 Torsion 1 3 4 5 58.15336 -0.00000 + 12 Torsion 1 3 4 6 -58.15336 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 no constraints, skipping 0.0000000000000000 @@ -17223,30 +26853,6 @@ task dft optimize - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17284,10 +26890,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -17385,174 +26987,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17697,6 +27131,97 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17769,6 +27294,28 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17799,6 +27346,61 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17829,12 +27431,472 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -17875,7 +27937,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -17888,7 +27950,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -17938,35 +28000,34 @@ task dft optimize 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 23.4 - Time prior to 1st pass: 23.4 + Time after variat. SCF: 20.8 + Time prior to 1st pass: 20.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132101 -1.89D+02 5.48D-06 5.22D-07 23.7 - d= 0,ls=0.0,diis 2 -152.8601132678 -5.76D-08 1.19D-06 1.04D-08 24.1 - d= 0,ls=0.0,diis 3 -152.8601132688 -1.06D-09 2.96D-07 4.15D-09 24.4 - d= 0,ls=0.0,diis 4 -152.8601132691 -3.06D-10 1.94D-07 6.67D-10 24.7 + d= 0,ls=0.0,diis 1 -152.8601129452 -1.89D+02 7.41D-06 9.16D-07 21.1 + d= 0,ls=0.0,diis 2 -152.8601130479 -1.03D-07 2.21D-06 3.80D-08 21.5 + d= 0,ls=0.0,diis 3 -152.8601130485 -5.73D-10 6.90D-07 4.38D-08 21.8 - Total DFT energy = -152.860113269123 - One electron energy = -282.564304218870 - Coulomb energy = 111.729236077455 - Exchange-Corr. energy = -18.599601319103 - Nuclear repulsion energy = 36.574556191394 + Total DFT energy = -152.860113048455 + One electron energy = -282.663625719656 + Coulomb energy = 111.779283246366 + Exchange-Corr. energy = -18.599834122870 + Nuclear repulsion energy = 36.624063547705 - Numeric. integr. density = 19.999999999938 + Numeric. integr. density = 19.999999998677 - Total iterative time = 1.3s + Total iterative time = 1.0s @@ -17981,15 +28042,15 @@ task dft optimize center of mass -------------- - x = -0.00245772 y = 0.05282029 z = 0.00000000 + x = -0.00252502 y = 0.05261228 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.642365028892 -0.241715197504 0.000000000000 - -0.241715197504 8.276273170477 0.000000000000 - 0.000000000000 0.000000000000 283.522086663618 + 282.170456063702 -0.134087375896 0.000000000000 + -0.134087375896 8.276267238364 0.000000000000 + 0.000000000000 0.000000000000 282.049283271319 Line search: - step= 1.00 grad=-3.0D-08 hess= 5.6D-09 energy= -152.860113 mode=accept + step= 1.00 grad=-2.9D-08 hess= 1.3D-09 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -18007,12 +28068,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06630455 1.52242183 0.00000000 - 2 H 1.0000 0.81127710 1.90097847 0.00000000 - 3 H 1.0000 0.06374128 0.56701355 0.00000000 - 4 O 8.0000 0.06044145 -1.39745118 0.00000000 - 5 H 1.0000 -0.41422550 -1.72617340 -0.76371107 - 6 H 1.0000 -0.41422550 -1.72617340 0.76371107 + 1 O 8.0000 -0.06694868 1.51834575 0.00000000 + 2 H 1.0000 0.81028057 1.89767400 0.00000000 + 3 H 1.0000 0.06369033 0.56288249 0.00000000 + 4 O 8.0000 0.06099998 -1.39363967 0.00000000 + 5 H 1.0000 -0.41365897 -1.72232335 -0.76375147 + 6 H 1.0000 -0.41365897 -1.72232335 0.76375147 Atomic Mass ----------- @@ -18021,13 +28082,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.5745561914 + Effective nuclear repulsion energy (a.u.) 36.6240635477 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0006376511 0.0291215389 0.0000000000 + -0.0017699361 0.0256218104 0.0000000000 Symmetry information -------------------- @@ -18107,6 +28168,7 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18560,7 +28622,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -18575,12 +28637,36 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18659,17 +28745,496 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Symmetry analysis of basis -------------------------- @@ -18677,10 +29242,100 @@ task dft optimize a" 69 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + The DFT is already converged - Total DFT energy = -152.860113269123 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Total DFT energy = -152.860113048455 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -18796,12 +29451,48 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18856,42 +29547,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18910,12 +29565,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18928,6 +29577,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18965,40 +29620,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -19027,14 +29648,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19066,24 +29679,18 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19105,7 +29712,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -19120,12 +29727,252 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19204,6 +30051,84 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19315,7 +30240,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -19328,7 +30253,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -19373,2231 +30298,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125297 2.876960 0.000000 -0.000002 -0.000011 0.000000 - 2 H 1.533091 3.592328 0.000000 -0.000006 0.000008 0.000000 - 3 H 0.120454 1.071500 0.000000 0.000013 0.000006 0.000000 - 4 O 0.114218 -2.640800 0.000000 -0.000022 -0.000035 0.000000 - 5 H -0.782773 -3.261995 -1.443205 0.000008 0.000016 -0.000004 - 6 H -0.782773 -3.261995 1.443205 0.000008 0.000016 0.000004 + 1 O -0.126515 2.869257 0.000000 0.000002 -0.000052 0.000000 + 2 H 1.531208 3.586084 0.000000 -0.000007 0.000001 0.000000 + 3 H 0.120357 1.063694 0.000000 0.000010 0.000058 0.000000 + 4 O 0.115273 -2.633597 0.000000 -0.000016 -0.000034 0.000000 + 5 H -0.781702 -3.254719 -1.443281 0.000005 0.000013 -0.000010 + 6 H -0.781702 -3.254719 1.443281 0.000005 0.000013 0.000010 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 0.48 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.48 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -152.86011327 -2.5D-08 0.00002 0.00001 0.00022 0.00063 26.3 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 -0.00000 - 2 Stretch 1 3 0.96422 -0.00000 - 3 Stretch 3 4 1.96447 0.00000 - 4 Stretch 4 5 0.95740 -0.00001 - 5 Stretch 4 6 0.95740 -0.00001 - 6 Bend 1 3 4 172.15255 -0.00002 - 7 Bend 2 1 3 105.58240 0.00001 - 8 Bend 3 4 5 110.13174 -0.00001 - 9 Bend 3 4 6 110.13174 -0.00001 - 10 Bend 5 4 6 105.82011 0.00001 - 11 Torsion 1 3 4 5 58.16787 0.00000 - 12 Torsion 1 3 4 6 -58.16787 -0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 26.5 - Time prior to 1st pass: 26.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127844 -1.89D+02 1.66D-05 4.62D-06 26.8 - d= 0,ls=0.0,diis 2 -152.8601132960 -5.12D-07 4.68D-06 1.73D-07 27.2 - d= 0,ls=0.0,diis 3 -152.8601132995 -3.54D-09 1.48D-06 1.90D-07 27.5 - d= 0,ls=0.0,diis 4 -152.8601133150 -1.55D-08 5.30D-07 2.25D-09 27.9 - d= 0,ls=0.0,diis 5 -152.8601133153 -2.51D-10 1.95D-07 7.75D-11 28.2 - - - Total DFT energy = -152.860113315298 - One electron energy = -282.565568562843 - Coulomb energy = 111.729925981324 - Exchange-Corr. energy = -18.599627810173 - Nuclear repulsion energy = 36.575157076394 - - Numeric. integr. density = 19.999999999917 - - Total iterative time = 1.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00258274 y = 0.05341920 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 283.632911417803 -0.266736801385 0.000000000000 - -0.266736801385 8.275058683991 0.000000000000 - 0.000000000000 0.000000000000 283.509683095783 - Line search: - step= 1.00 grad=-6.1D-08 hess= 1.5D-08 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 5 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06621061 1.52276749 0.00000000 - 2 H 1.0000 0.81175187 1.90041385 0.00000000 - 3 H 1.0000 0.06277496 0.56722761 0.00000000 - 4 O 8.0000 0.06018850 -1.39703511 0.00000000 - 5 H 1.0000 -0.41390022 -1.72637899 -0.76378999 - 6 H 1.0000 -0.41390022 -1.72637899 0.76378999 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5751570764 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0027410331 0.0391977681 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - The DFT is already converged - - Total DFT energy = -152.860113315298 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125120 2.877613 0.000000 0.000025 -0.000026 0.000000 - 2 H 1.533989 3.591261 0.000000 -0.000016 0.000014 0.000000 - 3 H 0.118627 1.071905 0.000000 -0.000006 0.000012 0.000000 - 4 O 0.113740 -2.640014 0.000000 -0.000052 -0.000055 0.000000 - 5 H -0.782158 -3.262383 -1.443354 0.000024 0.000027 -0.000017 - 6 H -0.782158 -3.262383 1.443354 0.000024 0.000027 0.000017 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.65 | - ---------------------------------------- - | WALL | 0.01 | 0.65 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -152.86011332 -4.6D-08 0.00002 0.00001 0.00066 0.00183 29.8 +@ 4 -152.86011305 -2.8D-08 0.00005 0.00002 0.00030 0.00078 23.1 @@ -21609,25 +30328,20 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00001 - 2 Stretch 1 3 0.96421 -0.00001 - 3 Stretch 3 4 1.96426 0.00000 - 4 Stretch 4 5 0.95739 -0.00001 - 5 Stretch 4 6 0.95739 -0.00001 - 6 Bend 1 3 4 172.23683 -0.00001 - 7 Bend 2 1 3 105.58673 0.00002 - 8 Bend 3 4 5 110.16057 -0.00001 - 9 Bend 3 4 6 110.16057 -0.00001 - 10 Bend 5 4 6 105.83735 0.00002 - 11 Torsion 1 3 4 5 58.19541 0.00001 - 12 Torsion 1 3 4 6 -58.19541 -0.00001 + 1 Stretch 1 2 0.95573 -0.00001 + 2 Stretch 1 3 0.96435 -0.00005 + 3 Stretch 3 4 1.95652 0.00001 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.13553 -0.00002 + 7 Bend 2 1 3 105.59876 0.00000 + 8 Bend 3 4 5 110.11975 -0.00001 + 9 Bend 3 4 6 110.11975 -0.00001 + 10 Bend 5 4 6 105.82575 0.00001 + 11 Torsion 1 3 4 5 58.16422 0.00000 + 12 Torsion 1 3 4 6 -58.16422 -0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -21655,18 +30369,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21751,72 +30453,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21847,12 +30483,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21919,24 +30549,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -22087,6 +30699,72 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -22159,6 +30837,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -22183,6 +30879,432 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -22251,6 +31373,30 @@ task dft optimize Summary of "ao basis" -> "ao basis" (spherical) + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -22289,7 +31435,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -22302,7 +31448,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -22352,4455 +31498,32 @@ task dft optimize 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 30.0 - Time prior to 1st pass: 30.0 + Time after variat. SCF: 23.3 + Time prior to 1st pass: 23.3 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601119307 -1.89D+02 2.73D-05 1.25D-05 30.4 - d= 0,ls=0.0,diis 2 -152.8601133218 -1.39D-06 7.80D-06 4.95D-07 30.7 - d= 0,ls=0.0,diis 3 -152.8601133303 -8.50D-09 2.51D-06 5.57D-07 31.1 - d= 0,ls=0.0,diis 4 -152.8601133757 -4.54D-08 8.59D-07 5.91D-09 31.4 - d= 0,ls=0.0,diis 5 -152.8601133764 -6.67D-10 3.14D-07 2.12D-10 31.8 + d= 0,ls=0.0,diis 1 -152.8601130201 -1.89D+02 5.18D-06 4.64D-07 23.6 + d= 0,ls=0.0,diis 2 -152.8601130729 -5.28D-08 1.44D-06 1.50D-08 24.0 + d= 0,ls=0.0,diis 3 -152.8601130735 -6.33D-10 4.25D-07 1.36D-08 24.3 - Total DFT energy = -152.860113376392 - One electron energy = -282.565012773268 - Coulomb energy = 111.729681899595 - Exchange-Corr. energy = -18.599639249918 - Nuclear repulsion energy = 36.574856747199 + Total DFT energy = -152.860113073520 + One electron energy = -282.663583741853 + Coulomb energy = 111.779294985470 + Exchange-Corr. energy = -18.599838096832 + Nuclear repulsion energy = 36.624013779695 - Numeric. integr. density = 19.999999999736 - - Total iterative time = 1.8s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00275861 y = 0.05447505 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 283.649197744585 -0.300891351460 0.000000000000 - -0.300891351460 8.273108387325 0.000000000000 - 0.000000000000 0.000000000000 283.523509468005 - Line search: - step= 1.00 grad=-8.1D-08 hess= 2.0D-08 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 6 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06608451 1.52346669 0.00000000 - 2 H 1.0000 0.81256203 1.89952372 0.00000000 - 3 H 1.0000 0.06122616 0.56769584 0.00000000 - 4 O 8.0000 0.05983872 -1.39639140 0.00000000 - 5 H 1.0000 -0.41341906 -1.72683949 -0.76381316 - 6 H 1.0000 -0.41341906 -1.72683949 0.76381316 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5748567472 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0056999848 0.0569618390 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - The DFT is already converged - - Total DFT energy = -152.860113376392 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124882 2.878935 0.000000 0.000033 -0.000021 0.000000 - 2 H 1.535520 3.589579 0.000000 -0.000014 0.000016 0.000000 - 3 H 0.115701 1.072790 0.000000 -0.000021 0.000002 0.000000 - 4 O 0.113079 -2.638797 0.000000 -0.000065 -0.000064 0.000000 - 5 H -0.781249 -3.263253 -1.443398 0.000033 0.000033 -0.000014 - 6 H -0.781249 -3.263253 1.443398 0.000033 0.000033 0.000014 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.66 | - ---------------------------------------- - | WALL | 0.01 | 0.66 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -152.86011338 -6.1D-08 0.00003 0.00001 0.00109 0.00293 33.4 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00001 - 2 Stretch 1 3 0.96421 -0.00001 - 3 Stretch 3 4 1.96409 -0.00000 - 4 Stretch 4 5 0.95738 -0.00002 - 5 Stretch 4 6 0.95738 -0.00002 - 6 Bend 1 3 4 172.37227 -0.00000 - 7 Bend 2 1 3 105.58347 0.00002 - 8 Bend 3 4 5 110.21277 -0.00001 - 9 Bend 3 4 6 110.21277 -0.00001 - 10 Bend 5 4 6 105.84387 0.00003 - 11 Torsion 1 3 4 5 58.23035 0.00001 - 12 Torsion 1 3 4 6 -58.23035 -0.00001 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 33.6 - Time prior to 1st pass: 33.6 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601117515 -1.89D+02 2.91D-05 1.44D-05 34.0 - d= 0,ls=0.0,diis 2 -152.8601133562 -1.60D-06 8.90D-06 6.51D-07 34.3 - d= 0,ls=0.0,diis 3 -152.8601133626 -6.42D-09 2.92D-06 7.63D-07 34.6 - d= 0,ls=0.0,diis 4 -152.8601134250 -6.24D-08 9.01D-07 5.98D-09 35.0 - d= 0,ls=0.0,diis 5 -152.8601134257 -7.12D-10 3.31D-07 2.54D-10 35.3 - - - Total DFT energy = -152.860113425691 - One electron energy = -282.561917579874 - Coulomb energy = 111.728146349979 - Exchange-Corr. energy = -18.599620053234 - Nuclear repulsion energy = 36.573277857437 - - Numeric. integr. density = 19.999999999641 - - Total iterative time = 1.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00292793 y = 0.05566613 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 283.695916454061 -0.333950815378 0.000000000000 - -0.333950815378 8.271104177587 0.000000000000 - 0.000000000000 0.000000000000 283.569118420162 - Line search: - step= 1.00 grad=-7.5D-08 hess= 2.5D-08 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 7 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06596392 1.52432888 0.00000000 - 2 H 1.0000 0.81343945 1.89862896 0.00000000 - 3 H 1.0000 0.05963443 0.56832604 0.00000000 - 4 O 8.0000 0.05950277 -1.39573871 0.00000000 - 5 H 1.0000 -0.41295423 -1.72746465 -0.76377249 - 6 H 1.0000 -0.41295423 -1.72746465 0.76377249 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5732778574 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0085486178 0.0770008199 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - The DFT is already converged - - Total DFT energy = -152.860113425691 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124654 2.880564 0.000000 0.000025 -0.000008 0.000000 - 2 H 1.537178 3.587888 0.000000 -0.000007 0.000008 0.000000 - 3 H 0.112693 1.073980 0.000000 -0.000022 -0.000003 0.000000 - 4 O 0.112444 -2.637564 0.000000 -0.000028 -0.000039 0.000000 - 5 H -0.780370 -3.264435 -1.443321 0.000017 0.000021 -0.000012 - 6 H -0.780370 -3.264435 1.443321 0.000017 0.000021 0.000012 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.65 | - ---------------------------------------- - | WALL | 0.01 | 0.65 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -152.86011343 -4.9D-08 0.00002 0.00001 0.00118 0.00301 36.9 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 -0.00000 - 2 Stretch 1 3 0.96422 -0.00000 - 3 Stretch 3 4 1.96406 -0.00000 - 4 Stretch 4 5 0.95740 -0.00001 - 5 Stretch 4 6 0.95740 -0.00001 - 6 Bend 1 3 4 172.51158 0.00000 - 7 Bend 2 1 3 105.57146 0.00001 - 8 Bend 3 4 5 110.27467 -0.00001 - 9 Bend 3 4 6 110.27467 -0.00001 - 10 Bend 5 4 6 105.83359 0.00002 - 11 Torsion 1 3 4 5 58.26096 0.00000 - 12 Torsion 1 3 4 6 -58.26096 -0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 37.1 - Time prior to 1st pass: 37.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132939 -1.89D+02 8.13D-06 1.26D-06 37.5 - d= 0,ls=0.0,diis 2 -152.8601134322 -1.38D-07 2.87D-06 6.85D-08 37.8 - d= 0,ls=0.0,diis 3 -152.8601134324 -2.01D-10 9.65D-07 8.26D-08 38.2 - - - Total DFT energy = -152.860113432390 - One electron energy = -282.559850027361 - Coulomb energy = 111.727171586913 - Exchange-Corr. energy = -18.599619310500 - Nuclear repulsion energy = 36.572184318558 - - Numeric. integr. density = 19.999999999575 + Numeric. integr. density = 19.999999998610 Total iterative time = 1.0s @@ -26817,15 +31540,10509 @@ task dft optimize center of mass -------------- - x = -0.00298392 y = 0.05605152 z = 0.00000000 + x = -0.00255852 y = 0.05282306 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.726748510946 -0.344104506048 0.000000000000 - -0.344104506048 8.270191353313 0.000000000000 - 0.000000000000 0.000000000000 283.600408900703 + 282.172024817780 -0.140085214845 0.000000000000 + -0.140085214845 8.275884121616 0.000000000000 + 0.000000000000 0.000000000000 282.050487142195 Line search: - step= 1.00 grad=-2.1D-08 hess= 1.4D-08 energy= -152.860113 mode=accept + step= 1.00 grad=-2.1D-08 hess=-3.7D-09 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06692801 1.51848053 0.00000000 + 2 H 1.0000 0.81043450 1.89750132 0.00000000 + 3 H 1.0000 0.06339969 0.56296755 0.00000000 + 4 O 8.0000 0.06093670 -1.39350636 0.00000000 + 5 H 1.0000 -0.41356931 -1.72241358 -0.76375064 + 6 H 1.0000 -0.41356931 -1.72241358 0.76375064 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6240137797 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0023335906 0.0291680317 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated 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generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 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"aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + The DFT is already converged + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Total DFT energy = -152.860113073520 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + General Information + input line that generated warning: + ------------------- + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + SCF calculation type: DFT + + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.126476 2.869512 0.000000 0.000002 -0.000045 0.000000 + 2 H 1.531499 3.585758 0.000000 -0.000006 0.000000 0.000000 + 3 H 0.119808 1.063854 0.000000 0.000010 0.000051 0.000000 + 4 O 0.115154 -2.633345 0.000000 -0.000013 -0.000033 0.000000 + 5 H -0.781533 -3.254890 -1.443279 0.000004 0.000013 -0.000010 + 6 H -0.781533 -3.254890 1.443279 0.000004 0.000013 0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -152.86011307 -2.5D-08 0.00004 0.00001 0.00021 0.00055 25.6 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95573 -0.00001 + 2 Stretch 1 3 0.96436 -0.00004 + 3 Stretch 3 4 1.95648 0.00001 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.16091 -0.00002 + 7 Bend 2 1 3 105.59739 0.00000 + 8 Bend 3 4 5 110.13047 -0.00001 + 9 Bend 3 4 6 110.13047 -0.00001 + 10 Bend 5 4 6 105.82554 0.00001 + 11 Torsion 1 3 4 5 58.17042 0.00000 + 12 Torsion 1 3 4 6 -58.17042 -0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 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warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + Summary of "ao basis" -> "ao basis" (spherical) + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + ------------------------------------------------------------------------------ + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + Tag Description Shells Functions and Types + + + ---------------- ------------------------------ ------ --------------------- + + **** WARNING Zero Coefficient **** on atom " O" + bqH aug-pc-2 9 23 4s3p2d + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + bqO aug-pc-2 14 46 5s4p3d2f + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + O aug-pc-2 14 46 5s4p3d2f + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + H aug-pc-2 9 23 4s3p2d + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 25.7 + Time prior to 1st pass: 25.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601130423 -1.89D+02 5.04D-06 4.47D-07 26.1 + d= 0,ls=0.0,diis 2 -152.8601130928 -5.05D-08 1.42D-06 1.47D-08 26.4 + d= 0,ls=0.0,diis 3 -152.8601130933 -5.51D-10 4.21D-07 1.41D-08 26.7 + + + Total DFT energy = -152.860113093335 + One electron energy = -282.663328499386 + Coulomb energy = 111.779165078542 + Exchange-Corr. energy = -18.599835804344 + Nuclear repulsion energy = 36.623886131852 + + Numeric. integr. density = 19.999999998679 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00259370 y = 0.05302885 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.176476195907 -0.146678409996 0.000000000000 + -0.146678409996 8.275465748664 0.000000000000 + 0.000000000000 0.000000000000 282.054535466640 + Line search: + step= 1.00 grad=-1.9D-08 hess=-7.4D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06690516 1.51861940 0.00000000 + 2 H 1.0000 0.81058646 1.89734404 0.00000000 + 3 H 1.0000 0.06311852 0.56306263 0.00000000 + 4 O 8.0000 0.06086911 -1.39338349 0.00000000 + 5 H 1.0000 -0.41348232 -1.72251335 -0.76374995 + 6 H 1.0000 -0.41348232 -1.72251335 0.76374995 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6238861319 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0029254591 0.0326303473 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular 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angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + The DFT is already converged + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + Total DFT energy = -152.860113093335 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + **** WARNING Zero Coefficient **** on atom " O" + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.126432 2.869775 0.000000 0.000002 -0.000042 0.000000 + 2 H 1.531786 3.585460 0.000000 -0.000005 0.000000 0.000000 + 3 H 0.119277 1.064034 0.000000 0.000008 0.000048 0.000000 + 4 O 0.115026 -2.633113 0.000000 -0.000012 -0.000032 0.000000 + 5 H -0.781368 -3.255078 -1.443278 0.000004 0.000013 -0.000009 + 6 H -0.781368 -3.255078 1.443278 0.000004 0.000013 0.000009 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -152.86011309 -2.0D-08 0.00004 0.00001 0.00020 0.00053 28.0 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95573 -0.00001 + 2 Stretch 1 3 0.96436 -0.00004 + 3 Stretch 3 4 1.95645 0.00001 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.18541 -0.00001 + 7 Bend 2 1 3 105.59628 0.00000 + 8 Bend 3 4 5 110.14136 -0.00001 + 9 Bend 3 4 6 110.14136 -0.00001 + 10 Bend 5 4 6 105.82551 0.00001 + 11 Torsion 1 3 4 5 58.17683 0.00000 + 12 Torsion 1 3 4 6 -58.17683 -0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 28.1 + Time prior to 1st pass: 28.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601130679 -1.89D+02 4.59D-06 3.75D-07 28.5 + d= 0,ls=0.0,diis 2 -152.8601131102 -4.23D-08 1.32D-06 1.25D-08 28.8 + d= 0,ls=0.0,diis 3 -152.8601131106 -4.61D-10 3.94D-07 1.20D-08 29.1 + + + Total DFT energy = -152.860113110649 + One electron energy = -282.663149958489 + Coulomb energy = 111.779088640841 + Exchange-Corr. energy = -18.599836150639 + Nuclear repulsion energy = 36.623784357638 + + Numeric. integr. density = 19.999999998706 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00262677 y = 0.05321897 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.179883484952 -0.152906325625 0.000000000000 + -0.152906325625 8.275058384179 0.000000000000 + 0.000000000000 0.000000000000 282.057557664634 + Line search: + step= 1.00 grad=-1.6D-08 hess=-8.9D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06688378 1.51874544 0.00000000 + 2 H 1.0000 0.81072368 1.89720211 0.00000000 + 3 H 1.0000 0.06286494 0.56314809 0.00000000 + 4 O 8.0000 0.06080567 -1.39326772 0.00000000 + 5 H 1.0000 -0.41340312 -1.72260602 -0.76374893 + 6 H 1.0000 -0.41340312 -1.72260602 0.76374893 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6237843576 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0034818205 0.0358290606 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated 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input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + Summary of "ao basis" -> "ao basis" (spherical) + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + ------------------------------------------------------------------------------ + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Tag Description Shells Functions and Types + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + ---------------- ------------------------------ ------ --------------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + bqH aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + bqO aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + O aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + H aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + -------------------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + a' 115 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + a" 69 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + The DFT is already converged + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Total DFT energy = -152.860113110649 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.126392 2.870013 0.000000 0.000002 -0.000039 0.000000 + 2 H 1.532046 3.585192 0.000000 -0.000005 0.000000 0.000000 + 3 H 0.118798 1.064196 0.000000 0.000007 0.000044 0.000000 + 4 O 0.114906 -2.632894 0.000000 -0.000010 -0.000030 0.000000 + 5 H -0.781219 -3.255253 -1.443276 0.000003 0.000012 -0.000009 + 6 H -0.781219 -3.255253 1.443276 0.000003 0.000012 0.000009 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -152.86011311 -1.7D-08 0.00004 0.00001 0.00019 0.00048 30.4 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95573 -0.00001 + 2 Stretch 1 3 0.96437 -0.00004 + 3 Stretch 3 4 1.95642 0.00001 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.20749 -0.00001 + 7 Bend 2 1 3 105.59529 0.00000 + 8 Bend 3 4 5 110.15170 -0.00001 + 9 Bend 3 4 6 110.15170 -0.00001 + 10 Bend 5 4 6 105.82527 0.00001 + 11 Torsion 1 3 4 5 58.18280 0.00000 + 12 Torsion 1 3 4 6 -58.18280 -0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + Summary of "ao basis" -> "ao basis" (spherical) + + + ------------------------------------------------------------------------------ + + + Tag Description Shells Functions and Types + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + ---------------- ------------------------------ ------ --------------------- + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + bqH aug-pc-2 9 23 4s3p2d + input line that generated warning: + input line that generated warning: + bqO aug-pc-2 14 46 5s4p3d2f + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + O aug-pc-2 14 46 5s4p3d2f + + + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 30.6 + Time prior to 1st pass: 30.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601130884 -1.89D+02 4.26D-06 3.28D-07 30.9 + d= 0,ls=0.0,diis 2 -152.8601131254 -3.70D-08 1.24D-06 1.11D-08 31.2 + d= 0,ls=0.0,diis 3 -152.8601131258 -3.97D-10 3.72D-07 1.07D-08 31.5 + + + Total DFT energy = -152.860113125778 + One electron energy = -282.662963960246 + Coulomb energy = 111.779001859911 + Exchange-Corr. energy = -18.599835444468 + Nuclear repulsion energy = 36.623684419026 + + Numeric. integr. density = 19.999999998671 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00265951 y = 0.05339731 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.183303267094 -0.159017924982 0.000000000000 + -0.159017924982 8.274651027257 0.000000000000 + 0.000000000000 0.000000000000 282.060597074657 + Line search: + step= 1.00 grad=-1.4D-08 hess=-8.2D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -26843,12 +42060,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06593424 1.52464576 0.00000000 - 2 H 1.0000 0.81369184 1.89844103 0.00000000 - 3 H 1.0000 0.05924531 0.56858740 0.00000000 - 4 O 8.0000 0.05940189 -1.39556542 0.00000000 - 5 H 1.0000 -0.41285026 -1.72774645 -0.76371013 - 6 H 1.0000 -0.41285026 -1.72774645 0.76371013 + 1 O 8.0000 -0.06686331 1.51886396 0.00000000 + 2 H 1.0000 0.81085151 1.89707319 0.00000000 + 3 H 1.0000 0.06263079 0.56322951 0.00000000 + 4 O 8.0000 0.06074355 -1.39315941 0.00000000 + 5 H 1.0000 -0.41332914 -1.72269568 -0.76374771 + 6 H 1.0000 -0.41332914 -1.72269568 0.76374771 Atomic Mass ----------- @@ -26857,13 +42074,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.5721843186 + Effective nuclear repulsion energy (a.u.) 36.6236844190 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0094905817 0.0834847836 0.0000000000 + -0.0040326836 0.0388295035 0.0000000000 Symmetry information -------------------- @@ -27039,6 +42256,7 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27105,108 +42323,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27237,84 +42353,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27357,12 +42401,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27381,78 +42419,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27495,28 +42461,769 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Symmetry analysis of basis + + -------------------------- a' 115 a" 69 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + The DFT is already converged - Total DFT energy = -152.860113432390 + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Total DFT energy = -152.860113125778 + + angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -27541,6 +43248,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -27565,6 +43273,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -27589,119 +43298,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -28040,6 +43636,84 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -28130,6 +43804,362 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + General Information ------------------- SCF calculation type: DFT @@ -28138,34 +44168,78 @@ task dft optimize No. of electrons : 20 Alpha electrons : 10 Beta electrons : 10 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" Charge : 0 Spin multiplicity: 1 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 184 number of shells: 64 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 + **** WARNING Zero Coefficient **** on atom " O" + Hartree-Fock (Exact) Exchange 0.420 + angular momentum value: 0 standard basis set name: "aug-pc-2" gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 Grid Information ---------------- Grid used for XC integration: xfine + input line that generated warning: Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on + 235: 0.147820E+05 0.535190E-03 0.000000E+00 Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -28180,6 +44254,7 @@ task dft optimize Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- + dE on: start ASAP start dE off: 2 iters 50 iters 50 iters @@ -28194,9 +44269,15 @@ task dft optimize - NWChem DFT Gradient Module - -------------------------- + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + NWChem DFT Gradient Module + input line that generated warning: + -------------------------- + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + charge = 0.00 @@ -28209,26 +44290,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124598 2.881163 0.000000 0.000009 -0.000001 0.000000 - 2 H 1.537655 3.587533 0.000000 0.000001 0.000000 0.000000 - 3 H 0.111957 1.074474 0.000000 -0.000015 -0.000000 0.000000 - 4 O 0.112253 -2.637236 0.000000 -0.000000 -0.000016 0.000000 - 5 H -0.780174 -3.264967 -1.443203 0.000003 0.000008 -0.000001 - 6 H -0.780174 -3.264967 1.443203 0.000003 0.000008 0.000001 + 1 O -0.126353 2.870237 0.000000 0.000002 -0.000036 0.000000 + 2 H 1.532287 3.584949 0.000000 -0.000005 0.000000 0.000000 + 3 H 0.118355 1.064349 0.000000 0.000006 0.000041 0.000000 + 4 O 0.114789 -2.632690 0.000000 -0.000009 -0.000029 0.000000 + 5 H -0.781079 -3.255423 -1.443274 0.000003 0.000012 -0.000008 + 6 H -0.781079 -3.255423 1.443274 0.000003 0.000012 0.000008 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 0.48 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 0.48 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -152.86011343 -6.7D-09 0.00001 0.00000 0.00036 0.00074 39.7 - ok ok +@ 8 -152.86011313 -1.5D-08 0.00003 0.00001 0.00017 0.00044 32.8 + @@ -28239,19 +44320,19 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00000 - 2 Stretch 1 3 0.96422 -0.00000 - 3 Stretch 3 4 1.96415 -0.00000 - 4 Stretch 4 5 0.95740 -0.00000 - 5 Stretch 4 6 0.95740 -0.00000 - 6 Bend 1 3 4 172.54510 0.00001 - 7 Bend 2 1 3 105.56349 0.00000 - 8 Bend 3 4 5 110.29913 -0.00001 - 9 Bend 3 4 6 110.29913 -0.00001 - 10 Bend 5 4 6 105.82010 0.00000 - 11 Torsion 1 3 4 5 58.26734 -0.00000 - 12 Torsion 1 3 4 6 -58.26734 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 + 1 Stretch 1 2 0.95573 -0.00000 + 2 Stretch 1 3 0.96437 -0.00003 + 3 Stretch 3 4 1.95639 0.00001 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.22782 -0.00001 + 7 Bend 2 1 3 105.59440 0.00000 + 8 Bend 3 4 5 110.16166 -0.00001 + 9 Bend 3 4 6 110.16166 -0.00001 + 10 Bend 5 4 6 105.82507 0.00001 + 11 Torsion 1 3 4 5 58.18857 0.00000 + 12 Torsion 1 3 4 6 -58.18857 -0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -28286,11 +44367,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -28448,132 +44524,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -28874,6 +44824,569 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -28914,7 +45427,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -28927,7 +45440,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -28977,32 +45490,32 @@ task dft optimize 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 39.9 - Time prior to 1st pass: 39.9 + Time after variat. SCF: 33.0 + Time prior to 1st pass: 33.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601133858 -1.89D+02 6.09D-06 4.94D-07 40.3 - d= 0,ls=0.0,diis 2 -152.8601134405 -5.47D-08 1.38D-06 1.81D-08 40.6 - d= 0,ls=0.0,diis 3 -152.8601134408 -2.62D-10 4.61D-07 2.14D-08 41.0 + d= 0,ls=0.0,diis 1 -152.8601131066 -1.89D+02 3.94D-06 2.85D-07 33.3 + d= 0,ls=0.0,diis 2 -152.8601131387 -3.21D-08 1.17D-06 9.77D-09 33.6 + d= 0,ls=0.0,diis 3 -152.8601131390 -3.39D-10 3.52D-07 9.51D-09 33.9 - Total DFT energy = -152.860113440805 - One electron energy = -282.559166347357 - Coulomb energy = 111.726806530763 - Exchange-Corr. energy = -18.599606270274 - Nuclear repulsion energy = 36.571852646063 + Total DFT energy = -152.860113139023 + One electron energy = -282.662794663810 + Coulomb energy = 111.778925953701 + Exchange-Corr. energy = -18.599835127290 + Nuclear repulsion energy = 36.623590698376 - Numeric. integr. density = 19.999999999614 + Numeric. integr. density = 19.999999998691 Total iterative time = 1.0s @@ -29019,15 +45532,15 @@ task dft optimize center of mass -------------- - x = -0.00296552 y = 0.05588238 z = 0.00000000 + x = -0.00269141 y = 0.05356425 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.732349358619 -0.339734852420 0.000000000000 - -0.339734852420 8.270208447350 0.000000000000 - 0.000000000000 0.000000000000 283.606751791153 + 282.186453258983 -0.164943810983 0.000000000000 + -0.164943810983 8.274252223424 0.000000000000 + 0.000000000000 0.000000000000 282.063368401856 Line search: - step= 1.00 grad=-8.2D-09 hess=-2.3D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.2D-08 hess=-7.7D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -29045,12 +45558,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06595889 1.52455024 0.00000000 - 2 H 1.0000 0.81352582 1.89868320 0.00000000 - 3 H 1.0000 0.05961586 0.56853930 0.00000000 - 4 O 8.0000 0.05944994 -1.39568502 0.00000000 - 5 H 1.0000 -0.41296423 -1.72773592 -0.76367716 - 6 H 1.0000 -0.41296423 -1.72773592 0.76367716 + 1 O 8.0000 -0.06684381 1.51897447 0.00000000 + 2 H 1.0000 0.81096954 1.89695577 0.00000000 + 3 H 1.0000 0.06241576 0.56330577 0.00000000 + 4 O 8.0000 0.06068349 -1.39305761 0.00000000 + 5 H 1.0000 -0.41326035 -1.72278127 -0.76374679 + 6 H 1.0000 -0.41326035 -1.72278127 0.76374679 Atomic Mass ----------- @@ -29059,13 +45572,3511 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.5718526461 + Effective nuclear repulsion energy (a.u.) 36.6235906984 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0091809864 0.0806391665 0.0000000000 + -0.0045693777 0.0416380864 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + input line that generated warning: + input line that generated warning: + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + The DFT is already converged + + + + Total DFT energy = -152.860113139023 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + General Information + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + ------------------- + input line that generated warning: + input line that generated warning: + SCF calculation type: DFT + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Wavefunction type: closed shell. + + + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.126316 2.870446 0.000000 0.000002 -0.000033 0.000000 + 2 H 1.532510 3.584727 0.000000 -0.000004 0.000000 0.000000 + 3 H 0.117949 1.064494 0.000000 0.000005 0.000038 0.000000 + 4 O 0.114675 -2.632497 0.000000 -0.000008 -0.000028 0.000000 + 5 H -0.780949 -3.255585 -1.443272 0.000003 0.000011 -0.000007 + 6 H -0.780949 -3.255585 1.443272 0.000003 0.000011 0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -152.86011314 -1.3D-08 0.00003 0.00001 0.00016 0.00041 35.3 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95573 -0.00000 + 2 Stretch 1 3 0.96437 -0.00003 + 3 Stretch 3 4 1.95636 0.00001 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.24644 -0.00001 + 7 Bend 2 1 3 105.59360 0.00000 + 8 Bend 3 4 5 110.17121 -0.00001 + 9 Bend 3 4 6 110.17121 -0.00001 + 10 Bend 5 4 6 105.82489 0.00001 + 11 Torsion 1 3 4 5 58.19411 -0.00000 + 12 Torsion 1 3 4 6 -58.19411 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Caching 1-el integrals + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 35.4 + Time prior to 1st pass: 35.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601131223 -1.89D+02 3.66D-06 2.50D-07 35.7 + d= 0,ls=0.0,diis 2 -152.8601131503 -2.80D-08 1.10D-06 8.62D-09 36.0 + d= 0,ls=0.0,diis 3 -152.8601131506 -2.93D-10 3.32D-07 8.44D-09 36.4 + + + Total DFT energy = -152.860113150631 + One electron energy = -282.662634723136 + Coulomb energy = 111.778853369867 + Exchange-Corr. energy = -18.599834678920 + Nuclear repulsion energy = 36.623502881559 + + Numeric. integr. density = 19.999999998658 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00272265 y = 0.05372071 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.189429242500 -0.170695964986 0.000000000000 + -0.170695964986 8.273859649348 0.000000000000 + 0.000000000000 0.000000000000 282.065972524291 + Line search: + step= 1.00 grad=-1.1D-08 hess=-6.8D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06682529 1.51907787 0.00000000 + 2 H 1.0000 0.81107908 1.89684881 0.00000000 + 3 H 1.0000 0.06221762 0.56337766 0.00000000 + 4 O 8.0000 0.06062524 -1.39296200 0.00000000 + 5 H 1.0000 -0.41319619 -1.72286323 -0.76374585 + 6 H 1.0000 -0.41319619 -1.72286323 0.76374585 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6235028816 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0050949272 0.0442705491 0.0000000000 Symmetry information -------------------- @@ -29454,13 +49465,13 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -29499,6 +49510,13 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29529,6 +49547,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29565,6 +49589,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29577,6 +49607,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29607,6 +49655,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29622,7 +49676,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -29649,23 +49703,17 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29698,16 +49746,531 @@ task dft optimize + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Symmetry analysis of basis -------------------------- @@ -29715,10 +50278,32 @@ task dft optimize a" 69 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + The DFT is already converged - Total DFT energy = -152.860113440805 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29738,6 +50323,14 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Total DFT energy = -152.860113150631 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29756,12 +50349,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29792,12 +50379,24 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30162,6 +50761,19 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -30186,6 +50798,138 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -30290,6 +51034,36 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30326,12 +51100,1308 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + **** WARNING Zero Coefficient **** on atom " O" + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + angular momentum value: 0 standard basis set name: "aug-pc-2" + Schwarz screening/accCoul: 1.00D-14 + + input line that generated warning: + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.126281 2.870641 0.000000 0.000003 -0.000031 0.000000 + 2 H 1.532717 3.584524 0.000000 -0.000004 0.000000 0.000000 + 3 H 0.117574 1.064629 0.000000 0.000004 0.000036 0.000000 + 4 O 0.114565 -2.632316 0.000000 -0.000007 -0.000026 0.000000 + 5 H -0.780828 -3.255739 -1.443270 0.000002 0.000011 -0.000007 + 6 H -0.780828 -3.255739 1.443270 0.000002 0.000011 0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -152.86011315 -1.2D-08 0.00003 0.00001 0.00015 0.00037 37.7 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95573 -0.00000 + 2 Stretch 1 3 0.96437 -0.00003 + 3 Stretch 3 4 1.95634 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.26354 -0.00001 + 7 Bend 2 1 3 105.59286 0.00000 + 8 Bend 3 4 5 110.18037 -0.00001 + 9 Bend 3 4 6 110.18037 -0.00001 + 10 Bend 5 4 6 105.82473 0.00001 + 11 Torsion 1 3 4 5 58.19944 -0.00000 + 12 Torsion 1 3 4 6 -58.19944 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + Summary of "ao basis" -> "ao basis" (spherical) + angular momentum value: 0 standard basis set name: "aug-pc-2" + ------------------------------------------------------------------------------ + input line that generated warning: + Tag Description Shells Functions and Types + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + ---------------- ------------------------------ ------ --------------------- + + bqH aug-pc-2 9 23 4s3p2d + + bqO aug-pc-2 14 46 5s4p3d2f + **** WARNING Zero Coefficient **** on atom " O" + O aug-pc-2 14 46 5s4p3d2f + angular momentum value: 0 standard basis set name: "aug-pc-2" + H aug-pc-2 9 23 4s3p2d + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + General Information ------------------- SCF calculation type: DFT @@ -30353,7 +52423,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -30366,7 +52436,2310 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 37.8 + Time prior to 1st pass: 37.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601131361 -1.89D+02 3.40D-06 2.18D-07 38.2 + d= 0,ls=0.0,diis 2 -152.8601131606 -2.45D-08 1.04D-06 7.63D-09 38.5 + d= 0,ls=0.0,diis 3 -152.8601131609 -2.51D-10 3.15D-07 7.52D-09 38.8 + + + Total DFT energy = -152.860113160886 + One electron energy = -282.662484713184 + Coulomb energy = 111.778786159282 + Exchange-Corr. energy = -18.599834305894 + Nuclear repulsion energy = 36.623419698909 + + Numeric. integr. density = 19.999999998669 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00275308 y = 0.05386749 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.192225709516 -0.176267571460 0.000000000000 + -0.176267571460 8.273476112680 0.000000000000 + 0.000000000000 0.000000000000 282.068402324421 + Line search: + step= 1.00 grad=-9.6D-09 hess=-6.6D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06680766 1.51917463 0.00000000 + 2 H 1.0000 0.81118066 1.89675124 0.00000000 + 3 H 1.0000 0.06203504 0.56344534 0.00000000 + 4 O 8.0000 0.06056890 -1.39287209 0.00000000 + 5 H 1.0000 -0.41313634 -1.72294163 -0.76374508 + 6 H 1.0000 -0.41313634 -1.72294163 0.76374508 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6234196989 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0056068981 0.0467399013 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + input line that generated warning: + input line that generated warning: + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + + + The DFT is already converged + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + Total DFT energy = -152.860113160886 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 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warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum 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momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + input line that generated warning: + General Information + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + ------------------- + + + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -30411,26 +54784,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124644 2.880982 0.000000 -0.000000 0.000006 0.000000 - 2 H 1.537341 3.587991 0.000000 0.000002 -0.000001 0.000000 - 3 H 0.112658 1.074383 0.000000 -0.000005 -0.000004 0.000000 - 4 O 0.112344 -2.637462 0.000000 0.000018 -0.000006 0.000000 - 5 H -0.780389 -3.264947 -1.443141 -0.000007 0.000003 0.000002 - 6 H -0.780389 -3.264947 1.443141 -0.000007 0.000003 -0.000002 + 1 O -0.126248 2.870824 0.000000 0.000003 -0.000029 0.000000 + 2 H 1.532909 3.584340 0.000000 -0.000004 0.000000 0.000000 + 3 H 0.117229 1.064757 0.000000 0.000003 0.000033 0.000000 + 4 O 0.114459 -2.632147 0.000000 -0.000006 -0.000025 0.000000 + 5 H -0.780714 -3.255888 -1.443269 0.000002 0.000010 -0.000007 + 6 H -0.780714 -3.255888 1.443269 0.000002 0.000010 0.000007 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 0.48 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 0.48 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -152.86011344 -8.4D-09 0.00000 0.00000 0.00024 0.00070 42.6 - ok ok +@ 11 -152.86011316 -1.0D-08 0.00003 0.00001 0.00014 0.00035 40.2 + ok @@ -30441,18 +54814,18 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96422 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.51204 0.00000 - 7 Bend 2 1 3 105.56179 -0.00000 - 8 Bend 3 4 5 110.29559 -0.00000 - 9 Bend 3 4 6 110.29559 -0.00000 - 10 Bend 5 4 6 105.81222 -0.00000 - 11 Torsion 1 3 4 5 58.26040 -0.00000 - 12 Torsion 1 3 4 6 -58.26040 0.00000 + 1 Stretch 1 2 0.95573 -0.00000 + 2 Stretch 1 3 0.96437 -0.00003 + 3 Stretch 3 4 1.95632 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.27926 -0.00001 + 7 Bend 2 1 3 105.59219 0.00000 + 8 Bend 3 4 5 110.18915 -0.00001 + 9 Bend 3 4 6 110.18915 -0.00001 + 10 Bend 5 4 6 105.82459 0.00001 + 11 Torsion 1 3 4 5 58.20457 -0.00000 + 12 Torsion 1 3 4 6 -58.20457 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 no constraints, skipping 0.0000000000000000 @@ -30482,6 +54855,194 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30770,6 +55331,120 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -31016,6 +55691,3612 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + input line that generated warning: + Summary of "ao basis" -> "ao basis" (spherical) + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + ------------------------------------------------------------------------------ + + + Tag Description Shells Functions and Types + + + ---------------- ------------------------------ ------ --------------------- + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + bqH aug-pc-2 9 23 4s3p2d + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + bqO aug-pc-2 14 46 5s4p3d2f + input line that generated warning: + input line that generated warning: + O aug-pc-2 14 46 5s4p3d2f + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + H aug-pc-2 9 23 4s3p2d + + + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 40.3 + Time prior to 1st pass: 40.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601131483 -1.89D+02 3.17D-06 1.92D-07 40.7 + d= 0,ls=0.0,diis 2 -152.8601131697 -2.14D-08 9.81D-07 6.76D-09 41.0 + d= 0,ls=0.0,diis 3 -152.8601131699 -2.17D-10 2.98D-07 6.69D-09 41.3 + + + Total DFT energy = -152.860113169907 + One electron energy = -282.662343757863 + Coulomb energy = 111.778723004467 + Exchange-Corr. energy = -18.599833921481 + Nuclear repulsion energy = 36.623341504969 + + Numeric. integr. density = 19.999999998661 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00278272 y = 0.05400524 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.194859773087 -0.181658449468 0.000000000000 + -0.181658449468 8.273101244357 0.000000000000 + 0.000000000000 0.000000000000 282.070677400545 + Line search: + step= 1.00 grad=-8.4D-09 hess=-5.7D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06679090 1.51926527 0.00000000 + 2 H 1.0000 0.81127504 1.89666220 0.00000000 + 3 H 1.0000 0.06186656 0.56350914 0.00000000 + 4 O 8.0000 0.06051445 -1.39278752 0.00000000 + 5 H 1.0000 -0.41308044 -1.72301661 -0.76374436 + 6 H 1.0000 -0.41308044 -1.72301661 0.76374436 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6233415050 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0061055618 0.0490575402 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + Symmetry analysis of basis + -------------------------- + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + a' 115 + a" 69 + + input line that generated warning: + input line that generated warning: + + The DFT is already converged + + Total DFT energy = -152.860113169907 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + input line that generated warning: + input line that generated warning: + + + NWChem DFT Gradient Module + -------------------------- + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + charge = 0.00 + wavefunction = closed shell + + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.126217 2.870995 0.000000 0.000003 -0.000027 0.000000 + 2 H 1.533088 3.584172 0.000000 -0.000003 0.000000 0.000000 + 3 H 0.116911 1.064878 0.000000 0.000002 0.000031 0.000000 + 4 O 0.114356 -2.631987 0.000000 -0.000005 -0.000024 0.000000 + 5 H -0.780609 -3.256029 -1.443268 0.000002 0.000010 -0.000006 + 6 H -0.780609 -3.256029 1.443268 0.000002 0.000010 0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -152.86011317 -9.0D-09 0.00003 0.00001 0.00013 0.00032 42.7 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95573 -0.00000 + 2 Stretch 1 3 0.96438 -0.00003 + 3 Stretch 3 4 1.95630 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.29371 -0.00001 + 7 Bend 2 1 3 105.59158 0.00000 + 8 Bend 3 4 5 110.19756 -0.00001 + 9 Bend 3 4 6 110.19756 -0.00001 + 10 Bend 5 4 6 105.82447 0.00001 + 11 Torsion 1 3 4 5 58.20949 -0.00000 + 12 Torsion 1 3 4 6 -58.20949 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -31081,19 +59362,41 @@ task dft optimize ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" H aug-pc-2 9 23 4s3p2d + input line that generated warning: + input line that generated warning: Symmetry analysis of basis -------------------------- a' 115 a" 69 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 Caching 1-el integrals + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- @@ -31116,7 +59419,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -31129,7 +59432,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -31184,27 +59487,27 @@ task dft optimize Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601133612 -1.89D+02 6.21D-06 7.55D-07 43.1 - d= 0,ls=0.0,diis 2 -152.8601134422 -8.10D-08 2.20D-06 3.98D-08 43.5 - d= 0,ls=0.0,diis 3 -152.8601134423 -8.96D-11 7.44D-07 4.82D-08 43.8 + d= 0,ls=0.0,diis 1 -152.8601131589 -1.89D+02 2.95D-06 1.68D-07 43.2 + d= 0,ls=0.0,diis 2 -152.8601131776 -1.88D-08 9.26D-07 6.00D-09 43.5 + d= 0,ls=0.0,diis 3 -152.8601131778 -1.88D-10 2.82D-07 5.97D-09 43.8 - Total DFT energy = -152.860113442310 - One electron energy = -282.558775849722 - Coulomb energy = 111.726646021122 - Exchange-Corr. energy = -18.599608767246 - Nuclear repulsion energy = 36.571625153536 + Total DFT energy = -152.860113177836 + One electron energy = -282.662211141055 + Coulomb energy = 111.778663982773 + Exchange-Corr. energy = -18.599833565647 + Nuclear repulsion energy = 36.623267546093 - Numeric. integr. density = 19.999999999609 + Numeric. integr. density = 19.999999998639 Total iterative time = 1.0s @@ -31221,6621 +59524,15 @@ task dft optimize center of mass -------------- - x = -0.00303864 y = 0.05614859 z = 0.00000000 + x = -0.00281152 y = 0.05413463 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.740626290505 -0.352989229093 0.000000000000 - -0.352989229093 8.269387964434 0.000000000000 - 0.000000000000 0.000000000000 283.613924117914 + 282.197341711019 -0.186868116573 0.000000000000 + -0.186868116573 8.272736166636 0.000000000000 + 0.000000000000 0.000000000000 282.072807869643 Line search: - step= 1.00 grad=-5.9D-09 hess= 4.4D-09 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 10 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06591946 1.52473207 0.00000000 - 2 H 1.0000 0.81370696 1.89853032 0.00000000 - 3 H 1.0000 0.05929993 0.56867910 0.00000000 - 4 O 8.0000 0.05931751 -1.39552826 0.00000000 - 5 H 1.0000 -0.41285034 -1.72789867 -0.76369008 - 6 H 1.0000 -0.41285034 -1.72789867 0.76369008 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5716251535 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0104111636 0.0851179691 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - The DFT is already converged - - Total DFT energy = -152.860113442310 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124570 2.881326 0.000000 0.000003 0.000001 0.000000 - 2 H 1.537683 3.587702 0.000000 0.000002 -0.000002 0.000000 - 3 H 0.112061 1.074648 0.000000 -0.000009 0.000001 0.000000 - 4 O 0.112094 -2.637166 0.000000 0.000014 -0.000004 0.000000 - 5 H -0.780174 -3.265255 -1.443165 -0.000005 0.000002 -0.000002 - 6 H -0.780174 -3.265255 1.443165 -0.000005 0.000002 0.000002 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.66 | - ---------------------------------------- - | WALL | 0.01 | 0.66 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -152.86011344 -1.5D-09 0.00001 0.00000 0.00026 0.00060 45.5 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96422 -0.00000 - 3 Stretch 3 4 1.96421 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.53865 0.00001 - 7 Bend 2 1 3 105.56126 -0.00000 - 8 Bend 3 4 5 110.31316 -0.00000 - 9 Bend 3 4 6 110.31316 -0.00000 - 10 Bend 5 4 6 105.81483 -0.00000 - 11 Torsion 1 3 4 5 58.27252 -0.00000 - 12 Torsion 1 3 4 6 -58.27252 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 45.7 - Time prior to 1st pass: 45.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134224 -1.89D+02 4.07D-06 2.20D-07 46.0 - d= 0,ls=0.0,diis 2 -152.8601134466 -2.43D-08 1.06D-06 1.10D-08 46.4 - d= 0,ls=0.0,diis 3 -152.8601134466 8.10D-12 3.68D-07 1.40D-08 46.7 - - - Total DFT energy = -152.860113446624 - One electron energy = -282.559048000737 - Coulomb energy = 111.726748809767 - Exchange-Corr. energy = -18.599605378114 - Nuclear repulsion energy = 36.571791122460 - - Numeric. integr. density = 19.999999999613 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00303349 y = 0.05602165 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 283.735401021831 -0.351031618515 0.000000000000 - -0.351031618515 8.269333463979 0.000000000000 - 0.000000000000 0.000000000000 283.608834442350 - Line search: - step= 1.00 grad=-3.1D-09 hess=-1.3D-09 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 11 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06593335 1.52463592 0.00000000 - 2 H 1.0000 0.81359070 1.89867529 0.00000000 - 3 H 1.0000 0.05953623 0.56861350 0.00000000 - 4 O 8.0000 0.05933795 -1.39559357 0.00000000 - 5 H 1.0000 -0.41291363 -1.72785763 -0.76368144 - 6 H 1.0000 -0.41291363 -1.72785763 0.76368144 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5717911225 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0103245218 0.0829822131 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - The DFT is already converged - - Total DFT energy = -152.860113446624 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124596 2.881144 0.000000 0.000000 0.000003 0.000000 - 2 H 1.537463 3.587976 0.000000 0.000002 -0.000001 0.000000 - 3 H 0.112507 1.074524 0.000000 -0.000005 -0.000002 0.000000 - 4 O 0.112132 -2.637289 0.000000 0.000013 -0.000006 0.000000 - 5 H -0.780294 -3.265177 -1.443149 -0.000005 0.000003 0.000003 - 6 H -0.780294 -3.265177 1.443149 -0.000005 0.000003 -0.000003 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.65 | - ---------------------------------------- - | WALL | 0.01 | 0.65 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -152.86011345 -4.3D-09 0.00000 0.00000 0.00015 0.00045 48.3 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96421 0.00000 - 4 Stretch 4 5 0.95741 -0.00000 - 5 Stretch 4 6 0.95741 -0.00000 - 6 Bend 1 3 4 172.51738 0.00000 - 7 Bend 2 1 3 105.56199 -0.00000 - 8 Bend 3 4 5 110.30975 -0.00000 - 9 Bend 3 4 6 110.30975 -0.00000 - 10 Bend 5 4 6 105.81352 -0.00000 - 11 Torsion 1 3 4 5 58.26966 -0.00000 - 12 Torsion 1 3 4 6 -58.26966 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 48.5 - Time prior to 1st pass: 48.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134097 -1.89D+02 4.25D-06 3.67D-07 48.9 - d= 0,ls=0.0,diis 2 -152.8601134489 -3.92D-08 1.57D-06 1.95D-08 49.2 - d= 0,ls=0.0,diis 3 -152.8601134489 -4.80D-11 5.29D-07 2.35D-08 49.5 - - - Total DFT energy = -152.860113448902 - One electron energy = -282.558741610505 - Coulomb energy = 111.726644362323 - Exchange-Corr. energy = -18.599608563642 - Nuclear repulsion energy = 36.571592362922 - - Numeric. integr. density = 20.000000001151 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00308760 y = 0.05620945 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 283.741440018683 -0.360782093313 0.000000000000 - -0.360782093313 8.268733903182 0.000000000000 - 0.000000000000 0.000000000000 283.614053516199 - Line search: - step= 1.00 grad=-3.4D-09 hess= 1.1D-09 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 12 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06590518 1.52476389 0.00000000 - 2 H 1.0000 0.81371407 1.89857880 0.00000000 - 3 H 1.0000 0.05932634 0.56871165 0.00000000 - 4 O 8.0000 0.05924097 -1.39548269 0.00000000 - 5 H 1.0000 -0.41283596 -1.72797789 -0.76369146 - 6 H 1.0000 -0.41283596 -1.72797789 0.76369146 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5715923629 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0112348818 0.0861418401 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - The DFT is already converged - - Total DFT energy = -152.860113448902 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124543 2.881386 0.000000 0.000002 0.000002 0.000000 - 2 H 1.537697 3.587794 0.000000 0.000002 -0.000002 0.000000 - 3 H 0.112111 1.074709 0.000000 -0.000007 -0.000000 0.000000 - 4 O 0.111949 -2.637080 0.000000 0.000013 -0.000003 0.000000 - 5 H -0.780147 -3.265405 -1.443168 -0.000005 0.000001 -0.000002 - 6 H -0.780147 -3.265405 1.443168 -0.000005 0.000001 0.000002 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.65 | - ---------------------------------------- - | WALL | 0.01 | 0.65 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -152.86011345 -2.3D-09 0.00000 0.00000 0.00018 0.00040 51.1 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96419 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.53493 0.00000 - 7 Bend 2 1 3 105.56163 -0.00000 - 8 Bend 3 4 5 110.32272 -0.00000 - 9 Bend 3 4 6 110.32272 -0.00000 - 10 Bend 5 4 6 105.81517 -0.00000 - 11 Torsion 1 3 4 5 58.27844 -0.00000 - 12 Torsion 1 3 4 6 -58.27844 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 51.3 - Time prior to 1st pass: 51.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134405 -1.89D+02 2.75D-06 9.38D-08 51.7 - d= 0,ls=0.0,diis 2 -152.8601134510 -1.04D-08 6.79D-07 4.60D-09 52.0 - d= 0,ls=0.0,diis 3 -152.8601134510 1.71D-12 2.37D-07 5.86D-09 52.3 - - - Total DFT energy = -152.860113450958 - One electron energy = -282.558941735670 - Coulomb energy = 111.726711251553 - Exchange-Corr. energy = -18.599605514509 - Nuclear repulsion energy = 36.571722547668 - - Numeric. integr. density = 19.999999999624 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00308903 y = 0.05612949 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 283.737865107112 -0.360227100795 0.000000000000 - -0.360227100795 8.268621182811 0.000000000000 - 0.000000000000 0.000000000000 283.610507566470 - Line search: - step= 1.00 grad=-1.9D-09 hess=-1.5D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-7.5D-09 hess=-4.7D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -37853,12 +59550,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06591313 1.52470173 0.00000000 - 2 H 1.0000 0.81363668 1.89867966 0.00000000 - 3 H 1.0000 0.05948692 0.56867108 0.00000000 - 4 O 8.0000 0.05924709 -1.39552223 0.00000000 - 5 H 1.0000 -0.41287664 -1.72795718 -0.76368502 - 6 H 1.0000 -0.41287664 -1.72795718 0.76368502 + 1 O 8.0000 -0.06677496 1.51935023 0.00000000 + 2 H 1.0000 0.81136275 1.89658087 0.00000000 + 3 H 1.0000 0.06171100 0.56356928 0.00000000 + 4 O 8.0000 0.06046188 -1.39270791 0.00000000 + 5 H 1.0000 -0.41302820 -1.72308830 -0.76374374 + 6 H 1.0000 -0.41302820 -1.72308830 0.76374374 Atomic Mass ----------- @@ -37867,13 +59564,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.5717225477 + Effective nuclear repulsion energy (a.u.) 36.6232675461 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0112590208 0.0847965520 0.0000000000 + -0.0065900127 0.0512344684 0.0000000000 Symmetry information -------------------- @@ -37902,21 +59599,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -37932,12 +59614,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -37949,6 +59625,51 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -38211,6 +59932,146 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38415,6 +60276,145 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38505,17 +60505,134 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + Summary of "ao basis" -> "ao basis" (spherical) + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- + input line that generated warning: + input line that generated warning: bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + Symmetry analysis of basis -------------------------- @@ -38523,22 +60640,16 @@ task dft optimize a" 69 + + The DFT is already converged - Total DFT energy = -152.860113450958 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" + Total DFT energy = -152.860113177836 + + angular momentum value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38551,6 +60662,8 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38563,6 +60676,8 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38575,125 +60690,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -38834,12 +60831,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38858,6 +60849,24 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38900,6 +60909,24 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39002,6 +61029,97 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39068,6 +61186,355 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39143,6 +61610,30 @@ task dft optimize General Information ------------------- SCF calculation type: DFT + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Wavefunction type: closed shell. No. of atoms : 6 No. of electrons : 20 @@ -39150,19 +61641,71 @@ task dft optimize Beta electrons : 10 Charge : 0 Spin multiplicity: 1 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + This is a Direct SCF calculation. AO basis - number of functions: 184 number of shells: 64 Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" Convergence on gradient requested: 5.00D-04 XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -39174,8 +61717,10 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on + input line that generated warning: + input line that generated warning: Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -39188,6 +61733,8 @@ task dft optimize DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start @@ -39197,6 +61744,8 @@ task dft optimize Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 + + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 @@ -39204,14 +61753,26 @@ task dft optimize + + NWChem DFT Gradient Module -------------------------- + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" charge = 0.00 wavefunction = closed shell + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Using symmetry @@ -39219,26 +61780,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124558 2.881268 0.000000 0.000001 0.000002 0.000000 - 2 H 1.537550 3.587984 0.000000 0.000002 -0.000001 0.000000 - 3 H 0.112414 1.074633 0.000000 -0.000005 -0.000001 0.000000 - 4 O 0.111961 -2.637155 0.000000 0.000011 -0.000005 0.000000 - 5 H -0.780224 -3.265366 -1.443155 -0.000004 0.000003 0.000002 - 6 H -0.780224 -3.265366 1.443155 -0.000004 0.000003 -0.000002 + 1 O -0.126186 2.871156 0.000000 0.000003 -0.000025 0.000000 + 2 H 1.533253 3.584018 0.000000 -0.000003 -0.000000 0.000000 + 3 H 0.116617 1.064992 0.000000 0.000002 0.000029 0.000000 + 4 O 0.114256 -2.631836 0.000000 -0.000004 -0.000023 0.000000 + 5 H -0.780510 -3.256165 -1.443266 0.000001 0.000010 -0.000006 + 6 H -0.780510 -3.256165 1.443266 0.000001 0.000010 0.000006 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 0.48 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.48 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -152.86011345 -2.1D-09 0.00000 0.00000 0.00010 0.00030 53.9 - ok ok +@ 13 -152.86011318 -7.9D-09 0.00002 0.00001 0.00012 0.00029 45.2 + ok @@ -39249,18 +61810,18 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96419 0.00000 - 4 Stretch 4 5 0.95741 -0.00000 - 5 Stretch 4 6 0.95741 -0.00000 - 6 Bend 1 3 4 172.52033 0.00000 - 7 Bend 2 1 3 105.56215 -0.00000 - 8 Bend 3 4 5 110.32131 -0.00000 - 9 Bend 3 4 6 110.32131 -0.00000 - 10 Bend 5 4 6 105.81436 -0.00000 - 11 Torsion 1 3 4 5 58.27711 -0.00000 - 12 Torsion 1 3 4 6 -58.27711 0.00000 + 1 Stretch 1 2 0.95573 -0.00000 + 2 Stretch 1 3 0.96438 -0.00002 + 3 Stretch 3 4 1.95628 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.30703 -0.00001 + 7 Bend 2 1 3 105.59102 0.00000 + 8 Bend 3 4 5 110.20562 -0.00001 + 9 Bend 3 4 6 110.20562 -0.00001 + 10 Bend 5 4 6 105.82437 0.00001 + 11 Torsion 1 3 4 5 58.21421 -0.00000 + 12 Torsion 1 3 4 6 -58.21421 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 no constraints, skipping 0.0000000000000000 @@ -39278,12 +61839,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39326,144 +61881,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39506,18 +61923,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39530,161 +61935,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39713,6 +61963,8 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -39720,6 +61972,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39744,13 +62002,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39769,79 +62020,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39866,6 +62044,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39878,6 +62062,793 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39889,19 +62860,41 @@ task dft optimize ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: Symmetry analysis of basis -------------------------- a' 115 a" 69 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 Caching 1-el integrals + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- @@ -39924,7 +62917,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -39937,7 +62930,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -39987,34 +62980,34 @@ task dft optimize 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 54.1 - Time prior to 1st pass: 54.1 + Time after variat. SCF: 45.3 + Time prior to 1st pass: 45.3 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134327 -1.89D+02 2.95D-06 1.83D-07 54.5 - d= 0,ls=0.0,diis 2 -152.8601134522 -1.95D-08 1.13D-06 9.89D-09 54.8 - d= 0,ls=0.0,diis 3 -152.8601134522 -2.41D-11 3.80D-07 1.19D-08 55.2 + d= 0,ls=0.0,diis 1 -152.8601131683 -1.89D+02 2.75D-06 1.48D-07 45.7 + d= 0,ls=0.0,diis 2 -152.8601131848 -1.65D-08 8.75D-07 5.33D-09 46.0 + d= 0,ls=0.0,diis 3 -152.8601131850 -1.63D-10 2.67D-07 5.32D-09 46.3 - Total DFT energy = -152.860113452227 - One electron energy = -282.558721224193 - Coulomb energy = 111.726640793970 - Exchange-Corr. energy = -18.599607904824 - Nuclear repulsion energy = 36.571574882819 + Total DFT energy = -152.860113184956 + One electron energy = -282.662086380693 + Coulomb energy = 111.778608609342 + Exchange-Corr. energy = -18.599833218318 + Nuclear repulsion energy = 36.623197804713 - Numeric. integr. density = 19.999999999613 + Numeric. integr. density = 19.999999998633 - Total iterative time = 1.1s + Total iterative time = 1.0s @@ -40029,15 +63022,15 @@ task dft optimize center of mass -------------- - x = -0.00312998 y = 0.05626284 z = 0.00000000 + x = -0.00283946 y = 0.05425624 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.742108524981 -0.367533477039 0.000000000000 - -0.367533477039 8.268165493165 0.000000000000 - 0.000000000000 0.000000000000 283.614128869685 + 282.199681635206 -0.191897408412 0.000000000000 + -0.191897408412 8.272380963105 0.000000000000 + 0.000000000000 0.000000000000 282.074804934173 Line search: - step= 1.00 grad=-2.1D-09 hess= 8.2D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-6.6D-09 hess=-5.2D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -40055,12 +63048,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06589267 1.52479192 0.00000000 - 2 H 1.0000 0.81372156 1.89861814 0.00000000 - 3 H 1.0000 0.05934580 0.56874058 0.00000000 - 4 O 8.0000 0.05917455 -1.39544280 0.00000000 - 5 H 1.0000 -0.41282248 -1.72804598 -0.76369258 - 6 H 1.0000 -0.41282248 -1.72804598 0.76369258 + 1 O 8.0000 -0.06675980 1.51942993 0.00000000 + 2 H 1.0000 0.81144436 1.89650653 0.00000000 + 3 H 1.0000 0.06156720 0.56362602 0.00000000 + 4 O 8.0000 0.06041118 -1.39263294 0.00000000 + 5 H 1.0000 -0.41297933 -1.72315683 -0.76374318 + 6 H 1.0000 -0.41297933 -1.72315683 0.76374318 Atomic Mass ----------- @@ -40069,13 +63062,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.5715748828 + Effective nuclear repulsion energy (a.u.) 36.6231978047 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0119479172 0.0870401537 0.0000000000 + -0.0070601699 0.0532804049 0.0000000000 Symmetry information -------------------- @@ -40101,6 +63094,36 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40137,6 +63160,157 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40467,11 +63641,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40484,17 +63653,11 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -40708,26 +63871,731 @@ task dft optimize + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Summary of "ao basis" -> "ao basis" (spherical) + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + ------------------------------------------------------------------------------ + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Tag Description Shells Functions and Types + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + ---------------- ------------------------------ ------ --------------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + bqH aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + bqO aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + O aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + H aug-pc-2 9 23 4s3p2d + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Symmetry analysis of basis + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + -------------------------- + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + a' 115 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + a" 69 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + The DFT is already converged - Total DFT energy = -152.860113452227 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" @@ -40748,6 +64616,13 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Total DFT energy = -152.860113184956 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40772,12 +64647,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40789,180 +64658,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -41079,11 +64774,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41126,90 +64816,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41329,7 +64935,258 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41363,7 +65220,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -41376,7 +65233,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -41421,26 +65278,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124519 2.881439 0.000000 0.000002 0.000002 0.000000 - 2 H 1.537711 3.587868 0.000000 0.000002 -0.000002 0.000000 - 3 H 0.112147 1.074764 0.000000 -0.000006 -0.000000 0.000000 - 4 O 0.111824 -2.637005 0.000000 0.000011 -0.000002 0.000000 - 5 H -0.780121 -3.265533 -1.443170 -0.000004 0.000001 -0.000001 - 6 H -0.780121 -3.265533 1.443170 -0.000004 0.000001 0.000001 + 1 O -0.126158 2.871306 0.000000 0.000003 -0.000023 0.000000 + 2 H 1.533407 3.583878 0.000000 -0.000003 -0.000000 0.000000 + 3 H 0.116345 1.065099 0.000000 0.000001 0.000027 0.000000 + 4 O 0.114161 -2.631695 0.000000 -0.000003 -0.000022 0.000000 + 5 H -0.780418 -3.256294 -1.443265 0.000001 0.000009 -0.000005 + 6 H -0.780418 -3.256294 1.443265 0.000001 0.000009 0.000005 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 0.48 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 0.48 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -152.86011345 -1.3D-09 0.00000 0.00000 0.00012 0.00027 56.8 - ok ok +@ 14 -152.86011318 -7.1D-09 0.00002 0.00001 0.00011 0.00027 47.6 + ok @@ -41451,19 +65308,19 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96418 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.53201 0.00000 - 7 Bend 2 1 3 105.56195 -0.00000 - 8 Bend 3 4 5 110.33095 -0.00000 - 9 Bend 3 4 6 110.33095 -0.00000 - 10 Bend 5 4 6 105.81555 -0.00000 - 11 Torsion 1 3 4 5 58.28361 -0.00000 - 12 Torsion 1 3 4 6 -58.28361 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 + 1 Stretch 1 2 0.95573 -0.00000 + 2 Stretch 1 3 0.96438 -0.00002 + 3 Stretch 3 4 1.95626 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.31929 -0.00001 + 7 Bend 2 1 3 105.59050 0.00000 + 8 Bend 3 4 5 110.21333 -0.00001 + 9 Bend 3 4 6 110.21333 -0.00001 + 10 Bend 5 4 6 105.82428 0.00001 + 11 Torsion 1 3 4 5 58.21874 -0.00000 + 12 Torsion 1 3 4 6 -58.21874 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -41540,30 +65397,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41582,14 +65421,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41614,6 +65445,25 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41629,8 +65479,10 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -41660,6 +65512,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41723,7 +65581,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -41732,6 +65590,73 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41780,6 +65705,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41798,48 +65729,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41879,11 +65774,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -41904,41 +65795,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41957,6 +65813,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41981,6 +65843,488 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42019,82 +66363,27 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Summary of "ao basis" -> "ao basis" (spherical) + 235: 0.147820E+05 0.535190E-03 0.000000E+00 ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + **** WARNING Zero Coefficient **** on atom " O" bqH aug-pc-2 9 23 4s3p2d + angular momentum value: 0 standard basis set name: "aug-pc-2" bqO aug-pc-2 14 46 5s4p3d2f + input line that generated warning: O aug-pc-2 14 46 5s4p3d2f + 242: 0.167180E+01 0.000000E+00 0.209400E+00 H aug-pc-2 9 23 4s3p2d + Symmetry analysis of basis @@ -42126,7 +66415,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -42139,7 +66428,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -42189,32 +66478,32 @@ task dft optimize 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 57.0 - Time prior to 1st pass: 57.0 + Time after variat. SCF: 47.7 + Time prior to 1st pass: 47.7 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134495 -1.89D+02 1.87D-06 3.95D-08 57.4 - d= 0,ls=0.0,diis 2 -152.8601134540 -4.47D-09 4.25D-07 1.86D-09 57.7 - d= 0,ls=0.0,diis 3 -152.8601134540 -3.13D-13 1.50D-07 2.38D-09 58.0 + d= 0,ls=0.0,diis 1 -152.8601131765 -1.89D+02 2.57D-06 1.30D-07 48.1 + d= 0,ls=0.0,diis 2 -152.8601131911 -1.46D-08 8.27D-07 4.74D-09 48.4 + d= 0,ls=0.0,diis 3 -152.8601131912 -1.42D-10 2.53D-07 4.76D-09 48.7 - Total DFT energy = -152.860113453969 - One electron energy = -282.558859633709 - Coulomb energy = 111.726685736013 - Exchange-Corr. energy = -18.599605741554 - Nuclear repulsion energy = 36.571666185281 + Total DFT energy = -152.860113191226 + One electron energy = -282.661968879416 + Coulomb energy = 111.778556705838 + Exchange-Corr. energy = -18.599832889030 + Nuclear repulsion energy = 36.623131871381 - Numeric. integr. density = 19.999999999619 + Numeric. integr. density = 19.999999998632 Total iterative time = 1.0s @@ -42231,15 +66520,15 @@ task dft optimize center of mass -------------- - x = -0.00313507 y = 0.05621442 z = 0.00000000 + x = -0.00286654 y = 0.05437060 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.739746500297 -0.367815696055 0.000000000000 - -0.367815696055 8.268031203379 0.000000000000 - 0.000000000000 0.000000000000 283.611730749401 + 282.201888961451 -0.196747840007 0.000000000000 + -0.196747840007 8.272036109961 0.000000000000 + 0.000000000000 0.000000000000 282.076678199237 Line search: - step= 1.00 grad=-1.2D-09 hess=-5.0D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-5.9D-09 hess=-4.1D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -42257,12 +66546,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06589678 1.52475292 0.00000000 - 2 H 1.0000 0.81367053 1.89868906 0.00000000 - 3 H 1.0000 0.05945489 0.56871633 0.00000000 - 4 O 8.0000 0.05917219 -1.39546539 0.00000000 - 5 H 1.0000 -0.41284828 -1.72803852 -0.76368812 - 6 H 1.0000 -0.41284828 -1.72803852 0.76368812 + 1 O 8.0000 -0.06674538 1.51950474 0.00000000 + 2 H 1.0000 0.81152036 1.89643852 0.00000000 + 3 H 1.0000 0.06143417 0.56367956 0.00000000 + 4 O 8.0000 0.06036232 -1.39256230 0.00000000 + 5 H 1.0000 -0.41293360 -1.72322232 -0.76374269 + 6 H 1.0000 -0.41293360 -1.72322232 0.76374269 Atomic Mass ----------- @@ -42271,13 +66560,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.5716661853 + Effective nuclear repulsion energy (a.u.) 36.6231318714 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0120335256 0.0862254841 0.0000000000 + -0.0075156977 0.0552045094 0.0000000000 Symmetry information -------------------- @@ -42303,6 +66592,25 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42411,6 +66719,84 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42495,126 +66881,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42687,150 +66953,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42909,27 +67031,1308 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Summary of "ao basis" -> "ao basis" (spherical) + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + ------------------------------------------------------------------------------ + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Tag Description Shells Functions and Types + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + ---------------- ------------------------------ ------ --------------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + bqH aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + bqO aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + O aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + H aug-pc-2 9 23 4s3p2d + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Symmetry analysis of basis + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + -------------------------- + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + a' 115 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + a" 69 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + The DFT is already converged - Total DFT energy = -152.860113453969 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" @@ -42943,216 +68346,8 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Total DFT energy = -152.860113191226 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43238,23 +68433,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43292,42 +68470,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -43538,6 +68680,17 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -43565,7 +68718,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -43578,7 +68731,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -43623,26 +68776,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124527 2.881365 0.000000 0.000001 0.000002 0.000000 - 2 H 1.537614 3.588002 0.000000 0.000002 -0.000001 0.000000 - 3 H 0.112353 1.074718 0.000000 -0.000004 -0.000001 0.000000 - 4 O 0.111819 -2.637047 0.000000 0.000009 -0.000004 0.000000 - 5 H -0.780170 -3.265519 -1.443161 -0.000004 0.000002 0.000002 - 6 H -0.780170 -3.265519 1.443161 -0.000004 0.000002 -0.000002 + 1 O -0.126130 2.871448 0.000000 0.000003 -0.000022 0.000000 + 2 H 1.533551 3.583749 0.000000 -0.000002 -0.000000 0.000000 + 3 H 0.116094 1.065200 0.000000 0.000001 0.000025 0.000000 + 4 O 0.114068 -2.631561 0.000000 -0.000003 -0.000021 0.000000 + 5 H -0.780331 -3.256418 -1.443264 0.000001 0.000009 -0.000005 + 6 H -0.780331 -3.256418 1.443264 0.000001 0.000009 0.000005 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 0.48 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 0.48 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -152.86011345 -1.7D-09 0.00000 0.00000 0.00007 0.00021 59.6 - ok ok +@ 15 -152.86011319 -6.3D-09 0.00002 0.00001 0.00011 0.00025 50.1 + ok @@ -43653,18 +68806,18 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96418 0.00000 - 4 Stretch 4 5 0.95741 -0.00000 - 5 Stretch 4 6 0.95741 -0.00000 - 6 Bend 1 3 4 172.52197 0.00000 - 7 Bend 2 1 3 105.56233 -0.00000 - 8 Bend 3 4 5 110.33079 -0.00000 - 9 Bend 3 4 6 110.33079 -0.00000 - 10 Bend 5 4 6 105.81505 -0.00000 - 11 Torsion 1 3 4 5 58.28321 -0.00000 - 12 Torsion 1 3 4 6 -58.28321 0.00000 + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96438 -0.00002 + 3 Stretch 3 4 1.95624 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.33061 -0.00001 + 7 Bend 2 1 3 105.59003 0.00000 + 8 Bend 3 4 5 110.22071 -0.00001 + 9 Bend 3 4 6 110.22071 -0.00001 + 10 Bend 5 4 6 105.82421 0.00001 + 11 Torsion 1 3 4 5 58.22308 -0.00000 + 12 Torsion 1 3 4 6 -58.22308 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 no constraints, skipping 0.0000000000000000 @@ -43682,6 +68835,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -43706,6 +68877,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44144,6 +69321,439 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44203,6 +69813,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44227,6 +69838,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44251,33 +69863,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -44328,7 +69913,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -44341,7 +69926,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -44391,32 +69976,32 @@ task dft optimize 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 59.8 - Time prior to 1st pass: 59.8 + Time after variat. SCF: 50.2 + Time prior to 1st pass: 50.2 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134448 -1.89D+02 2.08D-06 9.46D-08 60.2 - d= 0,ls=0.0,diis 2 -152.8601134548 -1.00D-08 8.21D-07 5.15D-09 60.5 - d= 0,ls=0.0,diis 3 -152.8601134549 -1.39D-11 2.76D-07 6.14D-09 60.8 + d= 0,ls=0.0,diis 1 -152.8601131840 -1.89D+02 2.40D-06 1.15D-07 50.5 + d= 0,ls=0.0,diis 2 -152.8601131968 -1.28D-08 7.82D-07 4.22D-09 50.9 + d= 0,ls=0.0,diis 3 -152.8601131970 -1.24D-10 2.40D-07 4.25D-09 51.2 - Total DFT energy = -152.860113454861 - One electron energy = -282.558703801742 - Coulomb energy = 111.726637313099 - Exchange-Corr. energy = -18.599607388813 - Nuclear repulsion energy = 36.571560422595 + Total DFT energy = -152.860113196959 + One electron energy = -282.661858185998 + Coulomb energy = 111.778507974201 + Exchange-Corr. energy = -18.599832572138 + Nuclear repulsion energy = 36.623069586975 - Numeric. integr. density = 19.999999999623 + Numeric. integr. density = 19.999999998629 Total iterative time = 1.0s @@ -44433,15 +70018,15 @@ task dft optimize center of mass -------------- - x = -0.00316660 y = 0.05631045 z = 0.00000000 + x = -0.00289274 y = 0.05447822 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.742731781123 -0.373381112903 0.000000000000 - -0.373381112903 8.267675119086 0.000000000000 - 0.000000000000 0.000000000000 283.614239126167 + 282.203972264412 -0.201421663479 0.000000000000 + -0.201421663479 8.271701708263 0.000000000000 + 0.000000000000 0.000000000000 282.078436738252 Line search: - step= 1.00 grad=-1.3D-09 hess= 4.4D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-5.2D-09 hess=-5.2D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -44459,12 +70044,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06588170 1.52481724 0.00000000 - 2 H 1.0000 0.81372956 1.89864994 0.00000000 - 3 H 1.0000 0.05935930 0.56876639 0.00000000 - 4 O 8.0000 0.05911700 -1.39540758 0.00000000 - 5 H 1.0000 -0.41280995 -1.72810506 -0.76369361 - 6 H 1.0000 -0.41280995 -1.72810506 0.76369361 + 1 O 8.0000 -0.06673166 1.51957501 0.00000000 + 2 H 1.0000 0.81159119 1.89637625 0.00000000 + 3 H 1.0000 0.06131097 0.56373012 0.00000000 + 4 O 8.0000 0.06031528 -1.39249569 0.00000000 + 5 H 1.0000 -0.41289075 -1.72328490 -0.76374225 + 6 H 1.0000 -0.41289075 -1.72328490 0.76374225 Atomic Mass ----------- @@ -44473,13 +70058,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.5715604226 + Effective nuclear repulsion energy (a.u.) 36.6230695870 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0125640921 0.0878411136 0.0000000000 + -0.0079565636 0.0570150834 0.0000000000 Symmetry information -------------------- @@ -44520,13 +70105,13 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -44559,9 +70144,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44581,62 +70163,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44671,318 +70197,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -45045,6 +70259,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45055,18 +70275,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -45093,6 +70301,600 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45112,27 +70914,836 @@ task dft optimize + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Summary of "ao basis" -> "ao basis" (spherical) + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + ------------------------------------------------------------------------------ + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Tag Description Shells Functions and Types + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + ---------------- ------------------------------ ------ --------------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + bqH aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + bqO aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + O aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + H aug-pc-2 9 23 4s3p2d + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Symmetry analysis of basis + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + -------------------------- + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + a' 115 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + a" 69 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + The DFT is already converged - Total DFT energy = -152.860113454861 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + Total DFT energy = -152.860113196959 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45157,6 +71768,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45182,12 +71794,275 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45260,53 +72135,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45355,385 +72183,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45767,7 +72216,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -45780,7 +72229,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -45825,26 +72274,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124498 2.881487 0.000000 0.000001 0.000002 0.000000 - 2 H 1.537726 3.587928 0.000000 0.000002 -0.000001 0.000000 - 3 H 0.112173 1.074813 0.000000 -0.000005 -0.000000 0.000000 - 4 O 0.111715 -2.636938 0.000000 0.000009 -0.000002 0.000000 - 5 H -0.780098 -3.265645 -1.443172 -0.000004 0.000001 -0.000001 - 6 H -0.780098 -3.265645 1.443172 -0.000004 0.000001 0.000001 + 1 O -0.126105 2.871580 0.000000 0.000003 -0.000020 0.000000 + 2 H 1.533685 3.583631 0.000000 -0.000002 -0.000000 0.000000 + 3 H 0.115861 1.065295 0.000000 0.000000 0.000023 0.000000 + 4 O 0.113979 -2.631435 0.000000 -0.000002 -0.000020 0.000000 + 5 H -0.780250 -3.256536 -1.443264 0.000001 0.000008 -0.000005 + 6 H -0.780250 -3.256536 1.443264 0.000001 0.000008 0.000005 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 0.48 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 0.48 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -152.86011345 -8.9D-10 0.00000 0.00000 0.00009 0.00018 62.4 - ok ok +@ 16 -152.86011320 -5.7D-09 0.00002 0.00001 0.00010 0.00023 52.5 + ok @@ -45855,19 +72304,19 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96417 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.52978 0.00000 - 7 Bend 2 1 3 105.56223 -0.00000 - 8 Bend 3 4 5 110.33807 -0.00000 - 9 Bend 3 4 6 110.33807 -0.00000 - 10 Bend 5 4 6 105.81591 -0.00000 - 11 Torsion 1 3 4 5 58.28810 -0.00000 - 12 Torsion 1 3 4 6 -58.28810 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96438 -0.00002 + 3 Stretch 3 4 1.95623 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.34106 -0.00000 + 7 Bend 2 1 3 105.58959 0.00000 + 8 Bend 3 4 5 110.22778 -0.00001 + 9 Bend 3 4 6 110.22778 -0.00001 + 10 Bend 5 4 6 105.82415 0.00000 + 11 Torsion 1 3 4 5 58.22725 -0.00000 + 12 Torsion 1 3 4 6 -58.22725 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -45884,6 +72333,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45896,6 +72351,171 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46490,14 +73110,275 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 Summary of "ao basis" -> "ao basis" (spherical) + + ------------------------------------------------------------------------------ + + Tag Description Shells Functions and Types + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" ---------------- ------------------------------ ------ --------------------- + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" bqH aug-pc-2 9 23 4s3p2d + input line that generated warning: + input line that generated warning: bqO aug-pc-2 14 46 5s4p3d2f + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 O aug-pc-2 14 46 5s4p3d2f + + H aug-pc-2 9 23 4s3p2d @@ -46530,7 +73411,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -46543,7 +73424,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -46593,32 +73474,32 @@ task dft optimize 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 62.6 - Time prior to 1st pass: 62.6 + Time after variat. SCF: 52.7 + Time prior to 1st pass: 52.7 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134542 -1.89D+02 1.28D-06 1.67D-08 63.0 - d= 0,ls=0.0,diis 2 -152.8601134561 -1.91D-09 2.62D-07 7.31D-10 63.4 - d= 0,ls=0.0,diis 3 -152.8601134561 -9.95D-13 9.32D-08 9.40D-10 63.7 + d= 0,ls=0.0,diis 1 -152.8601131905 -1.89D+02 2.24D-06 1.02D-07 53.0 + d= 0,ls=0.0,diis 2 -152.8601132018 -1.13D-08 7.40D-07 3.76D-09 53.3 + d= 0,ls=0.0,diis 3 -152.8601132019 -1.08D-10 2.28D-07 3.80D-09 53.7 - Total DFT energy = -152.860113456072 - One electron energy = -282.558796487292 - Coulomb energy = 111.726667298459 - Exchange-Corr. energy = -18.599605909386 - Nuclear repulsion energy = 36.571621642147 + Total DFT energy = -152.860113201942 + One electron energy = -282.661753829164 + Coulomb energy = 111.778462213477 + Exchange-Corr. energy = -18.599832269842 + Nuclear repulsion energy = 36.623010683586 - Numeric. integr. density = 19.999999999633 + Numeric. integr. density = 19.999999998608 Total iterative time = 1.0s @@ -46635,15 +73516,15 @@ task dft optimize center of mass -------------- - x = -0.00317354 y = 0.05628265 z = 0.00000000 + x = -0.00291807 y = 0.05457955 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.741207809004 -0.374133609226 0.000000000000 - -0.374133609226 8.267537052117 0.000000000000 - 0.000000000000 0.000000000000 283.612642044521 + 282.205939469979 -0.205921645664 0.000000000000 + -0.205921645664 8.271377931586 0.000000000000 + 0.000000000000 0.000000000000 282.080088647795 Line search: - step= 1.00 grad=-8.4D-10 hess=-3.7D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-4.6D-09 hess=-3.4D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -46661,12 +73542,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06588338 1.52479359 0.00000000 - 2 H 1.0000 0.81369625 1.89870028 0.00000000 - 3 H 1.0000 0.05943342 0.56875270 0.00000000 - 4 O 8.0000 0.05910986 -1.39541928 0.00000000 - 5 H 1.0000 -0.41282594 -1.72810571 -0.76369066 - 6 H 1.0000 -0.41282594 -1.72810571 0.76369066 + 1 O 8.0000 -0.06671862 1.51964106 0.00000000 + 2 H 1.0000 0.81165726 1.89631919 0.00000000 + 3 H 1.0000 0.06119679 0.56377787 0.00000000 + 4 O 8.0000 0.06027002 -1.39243287 0.00000000 + 5 H 1.0000 -0.41285059 -1.72334468 -0.76374186 + 6 H 1.0000 -0.41285059 -1.72334468 0.76374186 Atomic Mass ----------- @@ -46675,13 +73556,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.5716216421 + Effective nuclear repulsion energy (a.u.) 36.6230106836 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0126807431 0.0873734309 0.0000000000 + -0.0083827125 0.0587198399 0.0000000000 Symmetry information -------------------- @@ -46707,6 +73588,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46719,24 +73606,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46760,6 +73629,12 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -46827,11 +73702,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -46887,6 +73758,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47295,6 +74172,420 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47316,31 +74607,54 @@ task dft optimize Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Symmetry analysis of basis -------------------------- a' 115 a" 69 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + The DFT is already converged - Total DFT energy = -152.860113456072 - + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + Total DFT energy = -152.860113201942 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -47354,24 +74668,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" @@ -47397,6 +74698,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -47421,35 +74723,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -47474,24 +74748,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -47516,45 +74773,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -47748,6 +74966,89 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -47948,10 +75249,454 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" General Information + angular momentum value: 0 standard basis set name: "aug-pc-2" ------------------- + input line that generated warning: SCF calculation type: DFT + 242: 0.167180E+01 0.000000E+00 0.209400E+00 Wavefunction type: closed shell. + No. of atoms : 6 No. of electrons : 20 Alpha electrons : 10 @@ -47969,7 +75714,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -47982,7 +75727,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -48027,26 +75772,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124502 2.881442 0.000000 0.000001 0.000002 0.000000 - 2 H 1.537663 3.588023 0.000000 0.000001 -0.000001 0.000000 - 3 H 0.112313 1.074787 0.000000 -0.000004 -0.000001 0.000000 - 4 O 0.111701 -2.636960 0.000000 0.000008 -0.000004 0.000000 - 5 H -0.780128 -3.265646 -1.443166 -0.000003 0.000002 0.000001 - 6 H -0.780128 -3.265646 1.443166 -0.000003 0.000002 -0.000001 + 1 O -0.126080 2.871705 0.000000 0.000003 -0.000019 0.000000 + 2 H 1.533810 3.583524 0.000000 -0.000002 -0.000000 0.000000 + 3 H 0.115645 1.065386 0.000000 -0.000000 0.000022 0.000000 + 4 O 0.113894 -2.631317 0.000000 -0.000002 -0.000019 0.000000 + 5 H -0.780174 -3.256649 -1.443263 0.000001 0.000008 -0.000005 + 6 H -0.780174 -3.256649 1.443263 0.000001 0.000008 0.000005 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 0.48 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 0.48 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -152.86011346 -1.2D-09 0.00000 0.00000 0.00005 0.00014 65.3 - ok ok +@ 17 -152.86011320 -5.0D-09 0.00002 0.00001 0.00009 0.00022 55.0 + ok @@ -48057,18 +75802,18 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96417 0.00000 - 4 Stretch 4 5 0.95741 -0.00000 - 5 Stretch 4 6 0.95741 -0.00000 - 6 Bend 1 3 4 172.52287 0.00000 - 7 Bend 2 1 3 105.56251 -0.00000 - 8 Bend 3 4 5 110.33866 -0.00000 - 9 Bend 3 4 6 110.33866 -0.00000 - 10 Bend 5 4 6 105.81561 -0.00000 - 11 Torsion 1 3 4 5 58.28827 -0.00000 - 12 Torsion 1 3 4 6 -58.28827 0.00000 + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96438 -0.00002 + 3 Stretch 3 4 1.95621 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.35071 -0.00000 + 7 Bend 2 1 3 105.58919 0.00000 + 8 Bend 3 4 5 110.23454 -0.00001 + 9 Bend 3 4 6 110.23454 -0.00001 + 10 Bend 5 4 6 105.82410 0.00000 + 11 Torsion 1 3 4 5 58.23124 -0.00000 + 12 Torsion 1 3 4 6 -58.23124 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 no constraints, skipping 0.0000000000000000 @@ -48089,7 +75834,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -48104,6 +75849,48 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48170,6 +75957,265 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48668,6 +76714,126 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48697,19 +76863,30 @@ task dft optimize ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- + **** WARNING Zero Coefficient **** on atom " O" bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d + angular momentum value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- a' 115 a" 69 + input line that generated warning: Caching 1-el integrals + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + General Information ------------------- @@ -48732,7 +76909,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -48745,7 +76922,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -48795,34 +76972,34 @@ task dft optimize 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 65.5 - Time prior to 1st pass: 65.5 + Time after variat. SCF: 55.1 + Time prior to 1st pass: 55.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134514 -1.89D+02 1.50D-06 5.05D-08 65.9 - d= 0,ls=0.0,diis 2 -152.8601134567 -5.34D-09 6.07D-07 2.77D-09 66.2 - d= 0,ls=0.0,diis 3 -152.8601134567 -8.92D-12 2.05D-07 3.29D-09 66.5 + d= 0,ls=0.0,diis 1 -152.8601131962 -1.89D+02 2.10D-06 9.02D-08 55.4 + d= 0,ls=0.0,diis 2 -152.8601132062 -1.00D-08 7.00D-07 3.35D-09 55.7 + d= 0,ls=0.0,diis 3 -152.8601132063 -9.41D-11 2.16D-07 3.41D-09 56.0 - Total DFT energy = -152.860113456745 - One electron energy = -282.558686193931 - Coulomb energy = 111.726633383628 - Exchange-Corr. energy = -18.599606996702 - Nuclear repulsion energy = 36.571546350260 + Total DFT energy = -152.860113206343 + One electron energy = -282.661655403808 + Coulomb energy = 111.778419199881 + Exchange-Corr. energy = -18.599831980305 + Nuclear repulsion energy = 36.622954977889 - Numeric. integr. density = 19.999999999632 + Numeric. integr. density = 19.999999998606 - Total iterative time = 1.0s + Total iterative time = 0.9s @@ -48837,15 +77014,15 @@ task dft optimize center of mass -------------- - x = -0.00319820 y = 0.05635287 z = 0.00000000 + x = -0.00294253 y = 0.05467500 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.743327443957 -0.378440055899 0.000000000000 - -0.378440055899 8.267253627541 0.000000000000 - 0.000000000000 0.000000000000 283.614391274934 + 282.207797961822 -0.210251058906 0.000000000000 + -0.210251058906 8.271064795686 0.000000000000 + 0.000000000000 0.000000000000 282.081641521688 Line search: - step= 1.00 grad=-8.8D-10 hess= 2.0D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-4.1D-09 hess=-2.5D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -48863,12 +77040,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06587208 1.52484013 0.00000000 - 2 H 1.0000 0.81373779 1.89867562 0.00000000 - 3 H 1.0000 0.05936818 0.56878936 0.00000000 - 4 O 8.0000 0.05906719 -1.39537651 0.00000000 - 5 H 1.0000 -0.41279840 -1.72815636 -0.76369462 - 6 H 1.0000 -0.41279840 -1.72815636 0.76369462 + 1 O 8.0000 -0.06670621 1.51970317 0.00000000 + 2 H 1.0000 0.81171895 1.89626685 0.00000000 + 3 H 1.0000 0.06109086 0.56382299 0.00000000 + 4 O 8.0000 0.06022650 -1.39237357 0.00000000 + 5 H 1.0000 -0.41281292 -1.72340178 -0.76374152 + 6 H 1.0000 -0.41281292 -1.72340178 0.76374152 Atomic Mass ----------- @@ -48877,13 +77054,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.5715463503 + Effective nuclear repulsion energy (a.u.) 36.6229549779 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0130957526 0.0885548304 0.0000000000 + -0.0087942232 0.0603258502 0.0000000000 Symmetry information -------------------- @@ -48912,270 +77089,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -49431,6 +77344,656 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -49520,46 +78083,56 @@ task dft optimize ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- a' 115 a" 69 + input line that generated warning: + input line that generated warning: The DFT is already converged - Total DFT energy = -152.860113456745 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Total DFT energy = -152.860113206343 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" @@ -49574,11 +78147,7 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -49591,6 +78160,8 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -49603,6 +78174,8 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -49615,6 +78188,8 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -49627,6 +78202,8 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -49639,17 +78216,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -49664,45 +78231,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -49858,6 +78386,16 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -50144,6 +78682,415 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50160,23 +79107,97 @@ task dft optimize Beta electrons : 10 Charge : 0 Spin multiplicity: 1 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 184 number of shells: 64 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 Grid Information + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" ---------------- Grid used for XC integration: xfine Radial quadrature: Mura-Knowles @@ -50184,7 +79205,9 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -50194,6 +79217,8 @@ task dft optimize Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the + input line that generated warning: + input line that generated warning: HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -50203,6 +79228,8 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 Screening Tolerance Information ------------------------------- @@ -50212,6 +79239,8 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 + + NWChem DFT Gradient Module @@ -50219,9 +79248,21 @@ task dft optimize + + charge = 0.00 wavefunction = closed shell + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Using symmetry @@ -50229,26 +79270,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124480 2.881530 0.000000 0.000001 0.000001 0.000000 - 2 H 1.537741 3.587977 0.000000 0.000002 -0.000001 0.000000 - 3 H 0.112190 1.074856 0.000000 -0.000004 -0.000000 0.000000 - 4 O 0.111621 -2.636879 0.000000 0.000008 -0.000002 0.000000 - 5 H -0.780076 -3.265742 -1.443174 -0.000003 0.000001 -0.000000 - 6 H -0.780076 -3.265742 1.443174 -0.000003 0.000001 0.000000 + 1 O -0.126056 2.871823 0.000000 0.000003 -0.000018 0.000000 + 2 H 1.533926 3.583425 0.000000 -0.000002 -0.000000 0.000000 + 3 H 0.115445 1.065471 0.000000 -0.000000 0.000021 0.000000 + 4 O 0.113812 -2.631205 0.000000 -0.000001 -0.000018 0.000000 + 5 H -0.780103 -3.256757 -1.443262 0.000000 0.000008 -0.000004 + 6 H -0.780103 -3.256757 1.443262 0.000000 0.000008 0.000004 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 0.48 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.48 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -152.86011346 -6.7D-10 0.00000 0.00000 0.00006 0.00012 68.2 - ok ok +@ 18 -152.86011321 -4.4D-09 0.00002 0.00001 0.00009 0.00020 57.3 + ok @@ -50259,18 +79300,18 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96417 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.52811 0.00000 - 7 Bend 2 1 3 105.56246 -0.00000 - 8 Bend 3 4 5 110.34425 -0.00000 - 9 Bend 3 4 6 110.34425 -0.00000 - 10 Bend 5 4 6 105.81624 -0.00000 - 11 Torsion 1 3 4 5 58.29201 -0.00000 - 12 Torsion 1 3 4 6 -58.29201 0.00000 + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00002 + 3 Stretch 3 4 1.95620 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.35964 -0.00000 + 7 Bend 2 1 3 105.58883 0.00000 + 8 Bend 3 4 5 110.24100 -0.00001 + 9 Bend 3 4 6 110.24100 -0.00001 + 10 Bend 5 4 6 105.82405 0.00000 + 11 Torsion 1 3 4 5 58.23506 -0.00000 + 12 Torsion 1 3 4 6 -58.23506 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 no constraints, skipping 0.0000000000000000 @@ -50288,6 +79329,48 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50336,6 +79419,158 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50456,6 +79691,25 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50501,7 +79755,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -50519,7 +79773,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -50600,18 +79854,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50636,6 +79878,24 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50684,66 +79944,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50780,30 +79980,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50852,6 +80034,36 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50894,6 +80106,267 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -50934,7 +80407,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -50947,7 +80420,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -50997,33 +80470,34 @@ task dft optimize 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 68.4 - Time prior to 1st pass: 68.4 + Time after variat. SCF: 57.5 + Time prior to 1st pass: 57.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134567 -1.89D+02 8.87D-07 7.32D-09 68.8 - d= 0,ls=0.0,diis 2 -152.8601134575 -8.71D-10 1.63D-07 2.88D-10 69.1 + d= 0,ls=0.0,diis 1 -152.8601132015 -1.89D+02 1.97D-06 7.99D-08 57.8 + d= 0,ls=0.0,diis 2 -152.8601132104 -8.88D-09 6.63D-07 3.00D-09 58.1 + d= 0,ls=0.0,diis 3 -152.8601132105 -8.34D-11 2.05D-07 3.05D-09 58.4 - Total DFT energy = -152.860113457537 - One electron energy = -282.558709484731 - Coulomb energy = 111.726609887305 - Exchange-Corr. energy = -18.599600394639 - Nuclear repulsion energy = 36.571586534529 + Total DFT energy = -152.860113210466 + One electron energy = -282.661562513359 + Coulomb energy = 111.778378746464 + Exchange-Corr. energy = -18.599831703780 + Nuclear repulsion energy = 36.622902260208 - Numeric. integr. density = 19.999999999645 + Numeric. integr. density = 19.999999998617 - Total iterative time = 0.7s + Total iterative time = 1.0s @@ -51038,15 +80512,15 @@ task dft optimize center of mass -------------- - x = -0.00320585 y = 0.05633824 z = 0.00000000 + x = -0.00296613 y = 0.05476498 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.742361619877 -0.379424332425 0.000000000000 - -0.379424332425 8.267120796938 0.000000000000 - 0.000000000000 0.000000000000 283.613334520455 + 282.209554621469 -0.214413529876 0.000000000000 + -0.214413529876 8.270762304688 0.000000000000 + 0.000000000000 0.000000000000 282.083102311110 Line search: - step= 1.00 grad=-5.8D-10 hess=-2.1D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-3.7D-09 hess=-4.1D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -51064,12 +80538,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06587229 1.52482644 0.00000000 - 2 H 1.0000 0.81371624 1.89871178 0.00000000 - 3 H 1.0000 0.05941868 0.56878236 0.00000000 - 4 O 8.0000 0.05905767 -1.39538143 0.00000000 - 5 H 1.0000 -0.41280802 -1.72816164 -0.76369271 - 6 H 1.0000 -0.41280802 -1.72816164 0.76369271 + 1 O 8.0000 -0.06669440 1.51976163 0.00000000 + 2 H 1.0000 0.81177659 1.89621882 0.00000000 + 3 H 1.0000 0.06099250 0.56386565 0.00000000 + 4 O 8.0000 0.06018468 -1.39231759 0.00000000 + 5 H 1.0000 -0.41277755 -1.72345631 -0.76374122 + 6 H 1.0000 -0.41277755 -1.72345631 0.76374122 Atomic Mass ----------- @@ -51078,13 +80552,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.5715865345 + Effective nuclear repulsion energy (a.u.) 36.6229022602 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0132243767 0.0883086287 0.0000000000 + -0.0091912071 0.0618396616 0.0000000000 Symmetry information -------------------- @@ -51108,6 +80582,8 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -51127,6 +80603,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51138,6 +80620,11 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -51146,6 +80633,193 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51338,6 +81012,61 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51392,30 +81121,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51452,210 +81157,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51698,6 +81199,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51716,17 +81223,434 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis -------------------------- @@ -51734,9 +81658,35 @@ task dft optimize a" 69 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" The DFT is already converged - Total DFT energy = -152.860113457537 + Total DFT energy = -152.860113210466 **** WARNING Zero Coefficient **** on atom " O" @@ -51745,47 +81695,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -51807,6 +81722,9 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" @@ -51832,50 +81750,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -51895,33 +81770,13 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -52006,105 +81861,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -52141,6 +81903,13 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -52153,6 +81922,132 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -52297,6 +82192,36 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -52327,6 +82252,384 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" @@ -52341,8 +82644,11 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -52350,9 +82656,41 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: General Information + 242: 0.167180E+01 0.000000E+00 0.209400E+00 ------------------- + SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 6 @@ -52372,7 +82710,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -52385,7 +82723,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -52430,26 +82768,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124481 2.881504 0.000000 0.000001 0.000001 0.000000 - 2 H 1.537701 3.588045 0.000000 0.000001 -0.000001 0.000000 - 3 H 0.112285 1.074843 0.000000 -0.000003 0.000001 0.000000 - 4 O 0.111603 -2.636889 0.000000 0.000007 -0.000002 0.000000 - 5 H -0.780094 -3.265752 -1.443170 -0.000003 0.000001 0.000001 - 6 H -0.780094 -3.265752 1.443170 -0.000003 0.000001 -0.000001 + 1 O -0.126034 2.871933 0.000000 0.000003 -0.000017 0.000000 + 2 H 1.534035 3.583334 0.000000 -0.000002 -0.000000 0.000000 + 3 H 0.115259 1.065552 0.000000 -0.000001 0.000019 0.000000 + 4 O 0.113733 -2.631099 0.000000 -0.000001 -0.000017 0.000000 + 5 H -0.780036 -3.256860 -1.443262 0.000000 0.000007 -0.000004 + 6 H -0.780036 -3.256860 1.443262 0.000000 0.000007 0.000004 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 0.48 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 0.48 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -152.86011346 -7.9D-10 0.00000 0.00000 0.00003 0.00010 70.8 - ok ok ok +@ 19 -152.86011321 -4.1D-09 0.00002 0.00001 0.00008 0.00019 59.8 + ok @@ -52460,18 +82798,18 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 -0.00000 - 2 Stretch 1 3 0.96422 -0.00000 - 3 Stretch 3 4 1.96416 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.52332 0.00000 - 7 Bend 2 1 3 105.56267 -0.00000 - 8 Bend 3 4 5 110.34522 -0.00000 - 9 Bend 3 4 6 110.34522 -0.00000 - 10 Bend 5 4 6 105.81607 -0.00000 - 11 Torsion 1 3 4 5 58.29249 -0.00000 - 12 Torsion 1 3 4 6 -58.29249 0.00000 + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00002 + 3 Stretch 3 4 1.95618 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.36791 -0.00000 + 7 Bend 2 1 3 105.58849 0.00000 + 8 Bend 3 4 5 110.24718 -0.00001 + 9 Bend 3 4 6 110.24718 -0.00001 + 10 Bend 5 4 6 105.82402 0.00000 + 11 Torsion 1 3 4 5 58.23872 -0.00000 + 12 Torsion 1 3 4 6 -58.23872 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 no constraints, skipping 0.0000000000000000 @@ -52489,12 +82827,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -52531,160 +82863,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -52799,6 +82977,37 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -52828,6 +83037,220 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -53095,25 +83518,372 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + Summary of "ao basis" -> "ao basis" (spherical) + angular momentum value: 0 standard basis set name: "aug-pc-2" ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d + input line that generated warning: bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d + 235: 0.147820E+05 0.535190E-03 0.000000E+00 Symmetry analysis of basis -------------------------- a' 115 a" 69 + Caching 1-el integrals + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -53135,7 +83905,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -53148,7 +83918,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -53198,32 +83968,32 @@ task dft optimize 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 71.0 - Time prior to 1st pass: 71.0 + Time after variat. SCF: 59.9 + Time prior to 1st pass: 59.9 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134568 -1.89D+02 6.78D-07 1.16D-08 71.3 - d= 0,ls=0.0,diis 2 -152.8601134581 -1.24D-09 2.58D-07 6.04D-10 71.6 - d= 0,ls=0.0,diis 3 -152.8601134581 -7.11D-12 1.00D-07 6.59D-10 72.0 + d= 0,ls=0.0,diis 1 -152.8601132061 -1.89D+02 1.84D-06 7.10D-08 60.2 + d= 0,ls=0.0,diis 2 -152.8601132140 -7.89D-09 6.27D-07 2.68D-09 60.6 + d= 0,ls=0.0,diis 3 -152.8601132141 -7.26D-11 1.94D-07 2.74D-09 60.9 - Total DFT energy = -152.860113458100 - One electron energy = -282.558796353693 - Coulomb energy = 111.726715352928 - Exchange-Corr. energy = -18.599611702474 - Nuclear repulsion energy = 36.571579245138 + Total DFT energy = -152.860113214104 + One electron energy = -282.661474815429 + Coulomb energy = 111.778340677608 + Exchange-Corr. energy = -18.599831439427 + Nuclear repulsion energy = 36.622852363143 - Numeric. integr. density = 19.999999999642 + Numeric. integr. density = 19.999999998595 Total iterative time = 1.0s @@ -53240,15 +84010,15 @@ task dft optimize center of mass -------------- - x = -0.00322176 y = 0.05637086 z = 0.00000000 + x = -0.00298887 y = 0.05484984 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.742313973053 -0.382017965654 0.000000000000 - -0.382017965654 8.266931981238 0.000000000000 - 0.000000000000 0.000000000000 283.613050890285 + 282.211215620107 -0.218412975771 0.000000000000 + -0.218412975771 8.270470385079 0.000000000000 + 0.000000000000 0.000000000000 282.084477232013 Line search: - step= 1.00 grad=-5.1D-10 hess=-5.8D-11 energy= -152.860113 mode=accept + step= 1.00 grad=-3.3D-09 hess=-3.1D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 @@ -53266,12 +84036,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06586661 1.52484443 0.00000000 - 2 H 1.0000 0.81373157 1.89870916 0.00000000 - 3 H 1.0000 0.05939915 0.56879601 0.00000000 - 4 O 8.0000 0.05903176 -1.39535793 0.00000000 - 5 H 1.0000 -0.41279579 -1.72818790 -0.76369486 - 6 H 1.0000 -0.41279579 -1.72818790 0.76369486 + 1 O 8.0000 -0.06668317 1.51981667 0.00000000 + 2 H 1.0000 0.81183050 1.89617469 0.00000000 + 3 H 1.0000 0.06090108 0.56390599 0.00000000 + 4 O 8.0000 0.06014452 -1.39226471 0.00000000 + 5 H 1.0000 -0.41274433 -1.72350838 -0.76374096 + 6 H 1.0000 -0.41274433 -1.72350838 0.76374096 Atomic Mass ----------- @@ -53280,13 +84050,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.5715792451 + Effective nuclear repulsion energy (a.u.) 36.6228523631 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0134921621 0.0888574640 0.0000000000 + -0.0095738462 0.0632673048 0.0000000000 Symmetry information -------------------- @@ -53315,13 +84085,13 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -53567,13 +84337,13 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -53642,11 +84412,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -53678,12 +84443,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53705,7 +84464,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -53798,6 +84557,7 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53819,25 +84579,25 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -53888,6 +84648,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53972,6 +84738,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54203,13 +84975,13 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -54263,13 +85035,13 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -54326,27 +85098,39 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d + input line that generated warning: + input line that generated warning: Symmetry analysis of basis -------------------------- a' 115 a" 69 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + The DFT is already converged - Total DFT energy = -152.860113458100 + Total DFT energy = -152.860113214104 + + **** WARNING Zero Coefficient **** on atom " O" @@ -54360,6 +85144,8 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -54372,6 +85158,8 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -54379,6 +85167,14 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54388,6 +85184,24 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -54425,11 +85239,75 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -54535,6 +85413,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54547,16 +85431,766 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" General Information + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" ------------------- + input line that generated warning: + input line that generated warning: SCF calculation type: DFT + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 Wavefunction type: closed shell. + + No. of atoms : 6 No. of electrons : 20 Alpha electrons : 10 @@ -54574,7 +86208,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -54587,7 +86221,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -54632,41424 +86266,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124470 2.881538 0.000000 0.000000 0.000002 0.000000 - 2 H 1.537730 3.588040 0.000000 0.000002 -0.000000 0.000000 - 3 H 0.112248 1.074869 0.000000 -0.000003 -0.000002 0.000000 - 4 O 0.111554 -2.636844 0.000000 0.000006 -0.000002 0.000000 - 5 H -0.780071 -3.265802 -1.443174 -0.000003 0.000001 0.000000 - 6 H -0.780071 -3.265802 1.443174 -0.000003 0.000001 -0.000000 + 1 O -0.126013 2.872037 0.000000 0.000003 -0.000016 0.000000 + 2 H 1.534137 3.583251 0.000000 -0.000002 -0.000000 0.000000 + 3 H 0.115086 1.065628 0.000000 -0.000001 0.000018 0.000000 + 4 O 0.113657 -2.630999 0.000000 -0.000001 -0.000016 0.000000 + 5 H -0.779974 -3.256959 -1.443261 0.000000 0.000007 -0.000004 + 6 H -0.779974 -3.256959 1.443261 0.000000 0.000007 0.000004 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 0.48 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 0.48 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -152.86011346 -5.6D-10 0.00000 0.00000 0.00003 0.00005 73.6 - ok ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96415 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.52465 0.00000 - 7 Bend 2 1 3 105.56282 -0.00000 - 8 Bend 3 4 5 110.34849 -0.00000 - 9 Bend 3 4 6 110.34849 -0.00000 - 10 Bend 5 4 6 105.81646 -0.00000 - 11 Torsion 1 3 4 5 58.29469 -0.00000 - 12 Torsion 1 3 4 6 -58.29469 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -152.86011346 -5.6D-10 0.00000 0.00000 0.00003 0.00005 73.6 - ok ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96415 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.52465 0.00000 - 7 Bend 2 1 3 105.56282 -0.00000 - 8 Bend 3 4 5 110.34849 -0.00000 - 9 Bend 3 4 6 110.34849 -0.00000 - 10 Bend 5 4 6 105.81646 -0.00000 - 11 Torsion 1 3 4 5 58.29469 -0.00000 - 12 Torsion 1 3 4 6 -58.29469 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06586661 1.52484443 0.00000000 - 2 H 1.0000 0.81373157 1.89870916 0.00000000 - 3 H 1.0000 0.05939915 0.56879601 0.00000000 - 4 O 8.0000 0.05903176 -1.39535793 0.00000000 - 5 H 1.0000 -0.41279579 -1.72818790 -0.76369486 - 6 H 1.0000 -0.41279579 -1.72818790 0.76369486 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5715792451 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0134921621 0.0888574640 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - Final and change from initial internal coordinates - -------------------------------------------------- - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Change - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00005 - 2 Stretch 1 3 0.96422 -0.00038 - 3 Stretch 3 4 1.96415 0.01567 - 4 Stretch 4 5 0.95741 -0.00000 - 5 Stretch 4 6 0.95741 -0.00000 - 6 Bend 1 3 4 172.52465 0.55808 - 7 Bend 2 1 3 105.56282 -0.07652 - 8 Bend 3 4 5 110.34849 0.30787 - 9 Bend 3 4 6 110.34849 0.30787 - 10 Bend 5 4 6 105.81646 -0.03452 - 11 Torsion 1 3 4 5 58.29469 0.16169 - 12 Torsion 1 3 4 6 -58.29469 -0.16169 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 H | 1 O | 1.80612 | 0.95576 - 3 H | 1 O | 1.82211 | 0.96422 - 5 H | 4 O | 1.80924 | 0.95741 - 6 H | 4 O | 1.80924 | 0.95741 - ------------------------------------------------------------------------------ - number of included internuclear distances: 4 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 105.56 - 5 H | 4 O | 6 H | 105.82 - ------------------------------------------------------------------------------ - number of included internuclear angles: 2 - ============================================================================== - - - - - Task times cpu: 62.7s wall: 67.5s - - - NWChem Input Module - ------------------- - - - - - Input BSSE Module - Counter Poise Approach - -------------------------------------------- - - - supermolecule geometry name = w2 - number of monomers = 2 - total multiplicity = 1 to 1 - total charge = 0 - - atoms for each monomer - - monomer first : 1 2 3 - monomer second : 4 5 6 - - - NWChem Geometry Optimization - ---------------------------- - - - no constraints, skipping 0.0000000000000000 - maximum gradient threshold (gmax) = 0.000015 - rms gradient threshold (grms) = 0.000010 - maximum cartesian step threshold (xmax) = 0.000060 - rms cartesian step threshold (xrms) = 0.000040 - fixed trust radius (trust) = 0.300000 - maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 1.0D-07 - maximum number of steps (nptopt) = 40 - initial hessian option (inhess) = 0 - line search option (linopt) = 1 - hessian update option (modupd) = 1 - saddle point option (modsad) = 0 - initial eigen-mode to follow (moddir) = 0 - initial variable to follow (vardir) = 0 - follow first negative mode (firstneg) = T - apply conjugacy (opcg) = F - source of zmatrix = autoz - - - ------------------- - Energy Minimization - ------------------- - - - Names of Z-matrix variables - 1 2 3 4 5 - 6 7 8 9 10 - 11 12 13 - - Variables with the same non-blank name are constrained to be equal - - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06586661 1.52484443 0.00000000 - 2 H 1.0000 0.81373157 1.89870916 0.00000000 - 3 H 1.0000 0.05939915 0.56879601 0.00000000 - 4 O 8.0000 0.05903176 -1.39535793 0.00000000 - 5 H 1.0000 -0.41279579 -1.72818790 -0.76369486 - 6 H 1.0000 -0.41279579 -1.72818790 0.76369486 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5715792451 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0134921621 0.0888574640 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - - BSSE Correction to Energy Gradient - ---------------------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 73.8 - Time prior to 1st pass: 73.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134581 -1.89D+02 2.84D-08 4.07D-12 74.2 - d= 0,ls=0.0,diis 2 -152.8601134582 -4.51D-11 8.38D-09 5.07D-12 74.6 - - - Total DFT energy = -152.860113458154 - One electron energy = -282.558730527449 - Coulomb energy = 111.726640384340 - Exchange-Corr. energy = -18.599602560183 - Nuclear repulsion energy = 36.571579245138 - - Numeric. integr. density = 19.999999999642 - - Total iterative time = 0.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00322176 y = 0.05637086 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 283.742313973053 -0.382017965654 0.000000000000 - -0.382017965654 8.266931981238 0.000000000000 - 0.000000000000 0.000000000000 283.613050890285 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124470 2.881538 0.000000 0.000000 0.000002 0.000000 - 2 H 1.537730 3.588040 0.000000 0.000002 -0.000000 0.000000 - 3 H 0.112248 1.074869 0.000000 -0.000003 -0.000002 0.000000 - 4 O 0.111554 -2.636844 0.000000 0.000006 -0.000002 0.000000 - 5 H -0.780071 -3.265802 -1.443174 -0.000003 0.000001 0.000000 - 6 H -0.780071 -3.265802 1.443174 -0.000003 0.000001 -0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.65 | - ---------------------------------------- - | WALL | 0.01 | 0.65 | - ---------------------------------------- - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06586661 1.52484443 0.00000000 - 2 H 1.0000 0.81373157 1.89870916 0.00000000 - 3 H 1.0000 0.05939915 0.56879601 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05903176 -1.39535793 0.00000000 - 2 H 1.0000 -0.41279579 -1.72818790 -0.76369486 - 3 H 1.0000 -0.41279579 -1.72818790 0.76369486 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -75.78154103 - - Non-variational initial energy - ------------------------------ - - Total energy = -75.942653 - 1-e energy = -121.699588 - 2-e energy = 36.590923 - HOMO = -0.480727 - LUMO = 0.008470 - - WARNING: movecs_in_org=atomic not equal to movecs_in=./first.bsse.movecs - Time after variat. SCF: 76.3 - Time prior to 1st pass: 76.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3897822097 -8.56D+01 7.43D-03 3.89D-01 76.4 - d= 0,ls=0.0,diis 2 -76.3914519416 -1.67D-03 3.21D-03 4.20D-01 76.5 - d= 0,ls=0.0,diis 3 -76.4257419601 -3.43D-02 4.26D-04 8.84D-03 76.6 - d= 0,ls=0.0,diis 4 -76.4264637758 -7.22D-04 1.17D-04 1.40D-04 76.7 - d= 0,ls=0.0,diis 5 -76.4264753775 -1.16D-05 4.08D-05 9.25D-07 76.8 - d= 0,ls=0.0,diis 6 -76.4264755739 -1.96D-07 6.55D-06 2.88D-08 76.9 - d= 0,ls=0.0,diis 7 -76.4264755798 -5.92D-09 1.19D-06 5.15D-10 77.0 - d= 0,ls=0.0,diis 8 -76.4264755800 -1.38D-10 9.16D-08 1.24D-11 77.1 - - - Total DFT energy = -76.426475579964 - One electron energy = -123.034740999520 - Coulomb energy = 46.734792601035 - Exchange-Corr. energy = -9.292539251456 - Nuclear repulsion energy = 9.166012069976 - - Numeric. integr. density = 10.000000013633 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = -0.01821127 y = 2.81997557 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.724387674968 -0.870335766049 0.000000000000 - -0.870335766049 2.637645784030 0.000000000000 - 0.000000000000 0.000000000000 6.362033458998 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124470 2.881538 0.000000 0.000390 0.007973 -0.000000 - 2 H 1.537730 3.588040 0.000000 -0.001016 0.000024 -0.000000 - 3 H 0.112248 1.074869 0.000000 0.000626 -0.007997 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -75.78154103 - - Non-variational initial energy - ------------------------------ - - Total energy = -75.942653 - 1-e energy = -121.699588 - 2-e energy = 36.590923 - HOMO = -0.480731 - LUMO = 0.007081 - - WARNING: movecs_in_org=atomic not equal to movecs_in=./firstg.bsse.movecs - Time after variat. SCF: 77.7 - Time prior to 1st pass: 77.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - Grid integrated density: 9.999999886972 - Requested integration accuracy: 0.10E-07 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3898642513 -8.56D+01 6.48D-03 3.92D-01 78.0 - d= 0,ls=0.0,diis 2 -76.3915080564 -1.64D-03 3.30D-03 4.21D-01 78.4 - d= 0,ls=0.0,diis 3 -76.4258334420 -3.43D-02 3.11D-04 9.16D-03 78.8 - d= 0,ls=0.0,diis 4 -76.4265791876 -7.46D-04 6.72D-05 1.40D-04 79.1 - d= 0,ls=0.0,diis 5 -76.4265908409 -1.17D-05 2.72D-05 9.21D-07 79.5 - d= 0,ls=0.0,diis 6 -76.4265910369 -1.96D-07 4.76D-06 3.10D-08 79.9 - d= 0,ls=0.0,diis 7 -76.4265910431 -6.20D-09 7.28D-07 5.83D-10 80.2 - d= 0,ls=0.0,diis 8 -76.4265910432 -1.47D-10 6.32D-08 1.33D-11 80.6 - - - Total DFT energy = -76.426591043223 - One electron energy = -123.036552357590 - Coulomb energy = 46.736848673455 - Exchange-Corr. energy = -9.292899429064 - Nuclear repulsion energy = 9.166012069976 - - Numeric. integr. density = 10.000000014601 - - Total iterative time = 2.9s - - - - center of mass - -------------- - x = -0.01821127 y = 2.81997557 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.724387674968 -0.870335766049 0.000000000000 - -0.870335766049 2.637645784030 0.000000000000 - 0.000000000000 0.000000000000 6.362033458998 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124470 2.881538 0.000000 0.000413 0.007957 -0.000000 - 2 H 1.537730 3.588040 0.000000 -0.001031 0.000031 0.000000 - 3 H 0.112248 1.074869 0.000000 0.000622 -0.007926 -0.000000 - 4 bqO 0.111554 -2.636844 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.780071 -3.265802 -1.443174 0.000000 -0.000004 0.000001 - 6 bqH -0.780071 -3.265802 1.443174 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.92 | - ---------------------------------------- - | WALL | 0.01 | 0.92 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -75.78154103 - - Non-variational initial energy - ------------------------------ - - Total energy = -75.947386 - 1-e energy = -121.737793 - 2-e energy = 36.600435 - HOMO = -0.481533 - LUMO = 0.008646 - - WARNING: movecs_in_org=atomic not equal to movecs_in=./second.bsse.movecs - Time after variat. SCF: 82.5 - Time prior to 1st pass: 82.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3899501470 -8.56D+01 7.42D-03 3.89D-01 82.7 - d= 0,ls=0.0,diis 2 -76.3917999980 -1.85D-03 3.20D-03 4.18D-01 82.8 - d= 0,ls=0.0,diis 3 -76.4258012018 -3.40D-02 4.27D-04 8.78D-03 82.9 - d= 0,ls=0.0,diis 4 -76.4265180332 -7.17D-04 1.19D-04 1.39D-04 83.0 - d= 0,ls=0.0,diis 5 -76.4265295854 -1.16D-05 4.13D-05 9.40D-07 83.1 - d= 0,ls=0.0,diis 6 -76.4265297840 -1.99D-07 6.56D-06 2.85D-08 83.2 - d= 0,ls=0.0,diis 7 -76.4265297899 -5.90D-09 1.19D-06 4.95D-10 83.3 - d= 0,ls=0.0,diis 8 -76.4265297900 -1.36D-10 9.64D-08 5.92D-12 83.4 - - - Total DFT energy = -76.426529789992 - One electron energy = -123.077624665833 - Coulomb energy = 46.756202722542 - Exchange-Corr. energy = -9.295080227588 - Nuclear repulsion energy = 9.189972380887 - - Numeric. integr. density = 10.000000014548 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = 0.01176774 y = -2.70723385 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.906226274308 -1.003859874184 0.000000000000 - -1.003859874184 5.621192778380 0.000000000000 - 0.000000000000 0.000000000000 2.131223988682 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.111554 -2.636844 0.000000 0.000186 0.000131 0.000000 - 2 H -0.780071 -3.265802 -1.443174 -0.000093 -0.000066 -0.001221 - 3 H -0.780071 -3.265802 1.443174 -0.000093 -0.000066 0.001221 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -75.78154103 - - Non-variational initial energy - ------------------------------ - - Total energy = -75.947386 - 1-e energy = -121.737793 - 2-e energy = 36.600435 - HOMO = -0.481539 - LUMO = 0.007580 - - WARNING: movecs_in_org=atomic not equal to movecs_in=./secondg.bsse.movecs - Time after variat. SCF: 84.0 - Time prior to 1st pass: 84.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3900117167 -8.56D+01 7.76D-03 3.92D-01 84.3 - d= 0,ls=0.0,diis 2 -76.3918274152 -1.82D-03 3.45D-03 4.18D-01 84.7 - d= 0,ls=0.0,diis 3 -76.4258867042 -3.41D-02 3.22D-04 9.13D-03 85.0 - d= 0,ls=0.0,diis 4 -76.4266291912 -7.42D-04 1.63D-04 1.39D-04 85.4 - d= 0,ls=0.0,diis 5 -76.4266407148 -1.15D-05 4.63D-05 9.53D-07 85.8 - d= 0,ls=0.0,diis 6 -76.4266409109 -1.96D-07 7.97D-06 3.51D-08 86.2 - d= 0,ls=0.0,diis 7 -76.4266409173 -6.41D-09 9.84D-07 5.81D-10 86.5 - d= 0,ls=0.0,diis 8 -76.4266409174 -1.34D-10 6.35D-08 6.38D-12 86.9 - - - Total DFT energy = -76.426640917399 - One electron energy = -123.079168360825 - Coulomb energy = 46.757964368659 - Exchange-Corr. energy = -9.295409306120 - Nuclear repulsion energy = 9.189972380887 - - Numeric. integr. density = 10.000000015086 - - Total iterative time = 2.9s - - - - center of mass - -------------- - x = 0.01176774 y = -2.70723385 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.906226274308 -1.003859874184 0.000000000000 - -1.003859874184 5.621192778380 0.000000000000 - 0.000000000000 0.000000000000 2.131223988682 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 bqO -0.124470 2.881538 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.537730 3.588040 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.112248 1.074869 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.111554 -2.636844 0.000000 0.000176 0.000130 0.000000 - 5 H -0.780071 -3.265802 -1.443174 -0.000091 -0.000085 -0.001213 - 6 H -0.780071 -3.265802 1.443174 -0.000091 -0.000085 0.001213 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.93 | - ---------------------------------------- - | WALL | 0.01 | 0.93 | - ---------------------------------------- - - - dft BSSE ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124470 2.881538 0.000000 -0.000020 0.000006 0.000000 - 2 H 1.537730 3.588040 0.000000 0.000007 -0.000015 -0.000000 - 3 H 0.112248 1.074869 0.000000 0.000002 -0.000093 -0.000000 - 4 O 0.111554 -2.636844 0.000000 0.000021 0.000052 0.000000 - 5 H -0.780071 -3.265802 -1.443174 -0.000005 0.000025 -0.000008 - 6 H -0.780071 -3.265802 1.443174 -0.000005 0.000025 0.000008 - - - - BSSE error = 0.000115463259 - Supermolecular energy = -152.860113458154 - Corrected energy = -152.859997994895 - - no constraints, skipping 0.0000000000000000 - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -152.85999799 0.0D+00 0.00010 0.00003 0.00000 0.00000 88.8 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 -0.00000 - 2 Stretch 1 3 0.96422 -0.00001 - 3 Stretch 3 4 1.96415 -0.00010 - 4 Stretch 4 5 0.95741 -0.00000 - 5 Stretch 4 6 0.95741 -0.00000 - 6 Bend 1 3 4 172.52465 -0.00000 - 7 Bend 2 1 3 105.56282 -0.00002 - 8 Bend 3 4 5 110.34849 -0.00002 - 9 Bend 3 4 6 110.34849 -0.00002 - 10 Bend 5 4 6 105.81646 0.00001 - 11 Torsion 1 3 4 5 58.29469 -0.00001 - 12 Torsion 1 3 4 6 -58.29469 0.00001 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - - BSSE Energy Correction - ---------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 89.0 - Time prior to 1st pass: 89.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601090999 -1.89D+02 5.65D-05 3.28D-05 89.3 - d= 0,ls=0.0,diis 2 -152.8601126538 -3.55D-06 1.80D-05 3.06D-06 89.7 - d= 0,ls=0.0,diis 3 -152.8601126527 1.15D-09 5.39D-06 3.51D-06 90.0 - d= 0,ls=0.0,diis 4 -152.8601129412 -2.88D-07 1.56D-06 5.49D-09 90.3 - d= 0,ls=0.0,diis 5 -152.8601129423 -1.12D-09 4.23D-07 4.55D-10 90.7 - d= 0,ls=0.0,diis 6 -152.8601129423 -6.36D-11 1.14D-07 8.27D-12 91.0 - - - Total DFT energy = -152.860112942345 - One electron energy = -282.495836988580 - Coulomb energy = 111.695083837163 - Exchange-Corr. energy = -18.599458941066 - Nuclear repulsion energy = 36.540099150138 - - Numeric. integr. density = 19.999999999499 - - Total iterative time = 2.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00350786 y = 0.05801142 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.688205535065 -0.522234278068 0.000000000000 - -0.522234278068 8.261863306932 0.000000000000 - 0.000000000000 0.000000000000 284.554927411167 - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06521007 1.52835560 0.00000000 - 2 H 1.0000 0.81534088 1.89997909 0.00000000 - 3 H 1.0000 0.05766843 0.57208694 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05801134 -1.39678253 0.00000000 - 2 H 1.0000 -0.41255316 -1.73151161 -0.76364694 - 3 H 1.0000 -0.41255316 -1.73151161 0.76364694 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 91.2 - Time prior to 1st pass: 91.2 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264755866 -8.56D+01 2.41D-05 1.24D-05 91.3 - d= 0,ls=0.0,diis 2 -76.4264769414 -1.35D-06 4.03D-06 1.69D-07 91.5 - d= 0,ls=0.0,diis 3 -76.4264769685 -2.71D-08 1.16D-06 1.19D-08 91.6 - d= 0,ls=0.0,diis 4 -76.4264769694 -8.15D-10 4.23D-07 6.37D-09 91.7 - - - Total DFT energy = -76.426476969353 - One electron energy = -123.035620957960 - Coulomb energy = 46.735322821247 - Exchange-Corr. energy = -9.292603945572 - Nuclear repulsion energy = 9.166425112932 - - Numeric. integr. density = 10.000000013629 - - Total iterative time = 0.5s - - - - center of mass - -------------- - x = -0.01712228 y = 2.82635043 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.719311798678 -0.872960978872 0.000000000000 - -0.872960978872 2.642129586910 0.000000000000 - 0.000000000000 0.000000000000 6.361441385589 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 91.8 - Time prior to 1st pass: 91.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265901857 -8.56D+01 4.92D-05 1.69D-05 92.2 - d= 0,ls=0.0,diis 2 -76.4265917438 -1.56D-06 9.66D-06 1.46D-06 92.6 - d= 0,ls=0.0,diis 3 -76.4265917460 -2.23D-09 4.76D-06 1.63D-06 92.9 - d= 0,ls=0.0,diis 4 -76.4265918782 -1.32D-07 8.18D-07 2.12D-09 93.3 - d= 0,ls=0.0,diis 5 -76.4265918786 -3.56D-10 1.55D-07 1.87D-10 93.7 - - - Total DFT energy = -76.426591878601 - One electron energy = -123.037260773771 - Coulomb energy = 46.737183863254 - Exchange-Corr. energy = -9.292940081015 - Nuclear repulsion energy = 9.166425112932 - - Numeric. integr. density = 10.000000014628 - - Total iterative time = 1.9s - - - - center of mass - -------------- - x = -0.01712228 y = 2.82635043 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.719311798678 -0.872960978872 0.000000000000 - -0.872960978872 2.642129586910 0.000000000000 - 0.000000000000 0.000000000000 6.361441385589 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 93.8 - Time prior to 1st pass: 93.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265285992 -8.56D+01 3.40D-05 1.31D-05 93.9 - d= 0,ls=0.0,diis 2 -76.4265299480 -1.35D-06 4.14D-06 2.19D-07 94.0 - d= 0,ls=0.0,diis 3 -76.4265299783 -3.03D-08 1.98D-06 7.10D-09 94.1 - d= 0,ls=0.0,diis 4 -76.4265299797 -1.39D-09 7.75D-07 7.44D-10 94.2 - d= 0,ls=0.0,diis 5 -76.4265299798 -1.21D-10 2.01D-07 1.80D-11 94.3 - - - Total DFT energy = -76.426529979827 - One electron energy = -123.077595692868 - Coulomb energy = 46.756170205256 - Exchange-Corr. energy = -9.295077897514 - Nuclear repulsion energy = 9.189973405299 - - Numeric. integr. density = 10.000000014522 - - Total iterative time = 0.5s - - - - center of mass - -------------- - x = 0.01010656 y = -2.71032760 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.913803612422 -1.006885259658 0.000000000000 - -1.006885259658 5.613057117049 0.000000000000 - 0.000000000000 0.000000000000 2.131719298641 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 94.5 - Time prior to 1st pass: 94.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266385357 -8.56D+01 3.61D-05 1.47D-05 94.9 - d= 0,ls=0.0,diis 2 -76.4266404306 -1.89D-06 1.53D-05 1.56D-06 95.3 - d= 0,ls=0.0,diis 3 -76.4266404548 -2.42D-08 4.32D-06 1.50D-06 95.7 - d= 0,ls=0.0,diis 4 -76.4266405789 -1.24D-07 1.11D-06 6.67D-09 96.1 - d= 0,ls=0.0,diis 5 -76.4266405801 -1.18D-09 4.37D-07 4.69D-10 96.5 - d= 0,ls=0.0,diis 6 -76.4266405802 -8.64D-11 1.09D-07 5.61D-12 96.8 - - - Total DFT energy = -76.426640580199 - One electron energy = -123.079127882397 - Coulomb energy = 46.757918572533 - Exchange-Corr. energy = -9.295404675633 - Nuclear repulsion energy = 9.189973405299 - - Numeric. integr. density = 10.000000015039 - - Total iterative time = 2.4s - - - - center of mass - -------------- - x = 0.01010656 y = -2.71032760 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.913803612422 -1.006885259658 0.000000000000 - -1.006885259658 5.613057117049 0.000000000000 - 0.000000000000 0.000000000000 2.131719298641 - - BSSE error = 0.000114909248 - Supermolecular energy = -152.860112942345 - Corrected energy = -152.859998033097 - - Line search: - step= 1.00 grad=-1.1D-06 hess= 1.0D-06 energy= -152.859998 mode=accept - new step= 1.00 predicted energy= -152.859998 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06521007 1.52835560 0.00000000 - 2 H 1.0000 0.81534088 1.89997909 0.00000000 - 3 H 1.0000 0.05766843 0.57208694 0.00000000 - 4 O 8.0000 0.05801134 -1.39678253 0.00000000 - 5 H 1.0000 -0.41255316 -1.73151161 -0.76364694 - 6 H 1.0000 -0.41255316 -1.73151161 0.76364694 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5400991501 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0183054690 0.1164588188 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - - BSSE Correction to Energy Gradient - ---------------------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 97.1 - Time prior to 1st pass: 97.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601129424 -1.89D+02 1.71D-08 7.73D-13 97.5 - d= 0,ls=0.0,diis 2 -152.8601129423 7.39D-12 4.63D-09 8.92D-13 97.8 - - - Total DFT energy = -152.860112942348 - One electron energy = -282.495835034437 - Coulomb energy = 111.695081677762 - Exchange-Corr. energy = -18.599458735811 - Nuclear repulsion energy = 36.540099150138 - - Numeric. integr. density = 19.999999999499 - - Total iterative time = 0.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00350786 y = 0.05801142 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.688205535065 -0.522234278068 0.000000000000 - -0.522234278068 8.261863306932 0.000000000000 - 0.000000000000 0.000000000000 284.554927411167 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.123229 2.888173 0.000000 0.000024 0.000004 0.000000 - 2 H 1.540771 3.590440 0.000000 -0.000002 0.000012 0.000000 - 3 H 0.108978 1.081088 0.000000 -0.000024 0.000093 0.000000 - 4 O 0.109626 -2.639536 0.000000 0.000028 -0.000081 0.000000 - 5 H -0.779612 -3.272082 -1.443083 -0.000014 -0.000014 0.000004 - 6 H -0.779612 -3.272082 1.443083 -0.000014 -0.000014 -0.000004 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.66 | - ---------------------------------------- - | WALL | 0.01 | 0.66 | - ---------------------------------------- - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06521007 1.52835560 0.00000000 - 2 H 1.0000 0.81534088 1.89997909 0.00000000 - 3 H 1.0000 0.05766843 0.57208694 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05801134 -1.39678253 0.00000000 - 2 H 1.0000 -0.41255316 -1.73151161 -0.76364694 - 3 H 1.0000 -0.41255316 -1.73151161 0.76364694 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 99.5 - Time prior to 1st pass: 99.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264769699 -8.56D+01 1.21D-07 2.15D-10 99.6 - d= 0,ls=0.0,diis 2 -76.4264769699 -4.21D-12 6.62D-08 1.90D-10 99.7 - - - Total DFT energy = -76.426476969876 - One electron energy = -123.035486914485 - Coulomb energy = 46.735170205139 - Exchange-Corr. energy = -9.292585373463 - Nuclear repulsion energy = 9.166425112932 - - Numeric. integr. density = 10.000000013629 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = -0.01712228 y = 2.82635043 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.719311798678 -0.872960978872 0.000000000000 - -0.872960978872 2.642129586910 0.000000000000 - 0.000000000000 0.000000000000 6.361441385589 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.123229 2.888173 0.000000 0.000408 0.007886 -0.000000 - 2 H 1.540771 3.590440 0.000000 -0.001011 0.000020 -0.000000 - 3 H 0.108978 1.081088 0.000000 0.000602 -0.007906 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 100.2 - Time prior to 1st pass: 100.2 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265918786 -8.56D+01 4.22D-08 1.81D-12 100.5 - d= 0,ls=0.0,diis 2 -76.4265918786 -1.99D-13 8.90D-09 4.77D-13 100.9 - - - Total DFT energy = -76.426591878620 - One electron energy = -123.037259779125 - Coulomb energy = 46.737182853944 - Exchange-Corr. energy = -9.292940066371 - Nuclear repulsion energy = 9.166425112932 - - Numeric. integr. density = 10.000000014628 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = -0.01712228 y = 2.82635043 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.719311798678 -0.872960978872 0.000000000000 - -0.872960978872 2.642129586910 0.000000000000 - 0.000000000000 0.000000000000 6.361441385589 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.123229 2.888173 0.000000 0.000431 0.007870 -0.000000 - 2 H 1.540771 3.590440 0.000000 -0.001025 0.000027 0.000000 - 3 H 0.108978 1.081088 0.000000 0.000599 -0.007835 -0.000000 - 4 bqO 0.109626 -2.639536 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.779612 -3.272082 -1.443083 0.000000 -0.000004 0.000001 - 6 bqH -0.779612 -3.272082 1.443083 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.91 | - ---------------------------------------- - | WALL | 0.01 | 0.91 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 102.8 - Time prior to 1st pass: 102.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299798 -8.56D+01 5.28D-08 1.50D-11 102.9 - d= 0,ls=0.0,diis 2 -76.4265299798 6.82D-13 2.06D-08 2.40D-11 103.0 - - - Total DFT energy = -76.426529979830 - One electron energy = -123.077591107958 - Coulomb energy = 46.756164985920 - Exchange-Corr. energy = -9.295077263090 - Nuclear repulsion energy = 9.189973405299 - - Numeric. integr. density = 10.000000014522 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = 0.01010656 y = -2.71032760 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.913803612422 -1.006885259658 0.000000000000 - -1.006885259658 5.613057117049 0.000000000000 - 0.000000000000 0.000000000000 2.131719298641 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.109626 -2.639536 0.000000 0.000203 0.000144 0.000000 - 2 H -0.779612 -3.272082 -1.443083 -0.000101 -0.000072 -0.001209 - 3 H -0.779612 -3.272082 1.443083 -0.000101 -0.000072 0.001209 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 103.5 - Time prior to 1st pass: 103.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266405802 -8.56D+01 1.30D-08 1.47D-13 103.9 - d= 0,ls=0.0,diis 2 -76.4266405802 5.68D-14 3.15D-09 3.42D-14 104.3 - - - Total DFT energy = -76.426640580202 - One electron energy = -123.079128553629 - Coulomb energy = 46.757919327653 - Exchange-Corr. energy = -9.295404759525 - Nuclear repulsion energy = 9.189973405299 - - Numeric. integr. density = 10.000000015039 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = 0.01010656 y = -2.71032760 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.913803612422 -1.006885259658 0.000000000000 - -1.006885259658 5.613057117049 0.000000000000 - 0.000000000000 0.000000000000 2.131719298641 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 bqO -0.123229 2.888173 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.540771 3.590440 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.108978 1.081088 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.109626 -2.639536 0.000000 0.000192 0.000143 0.000000 - 5 H -0.779612 -3.272082 -1.443083 -0.000099 -0.000092 -0.001202 - 6 H -0.779612 -3.272082 1.443083 -0.000099 -0.000092 0.001202 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.93 | - ---------------------------------------- - | WALL | 0.01 | 0.93 | - ---------------------------------------- - - - dft BSSE ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.123229 2.888173 0.000000 0.000003 0.000008 0.000000 - 2 H 1.540771 3.590440 0.000000 0.000003 -0.000002 -0.000000 - 3 H 0.108978 1.081088 0.000000 -0.000018 0.000001 0.000000 - 4 O 0.109626 -2.639536 0.000000 0.000043 -0.000027 0.000000 - 5 H -0.779612 -3.272082 -1.443083 -0.000016 0.000010 -0.000005 - 6 H -0.779612 -3.272082 1.443083 -0.000016 0.000010 0.000005 - - - - BSSE error = 0.000114908744 - Supermolecular energy = -152.860112942348 - Corrected energy = -152.859998033604 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -152.85999803 -3.9D-08 0.00001 0.00001 0.00333 0.00663 106.1 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96413 0.00001 - 3 Stretch 3 4 1.96887 0.00001 - 4 Stretch 4 5 0.95741 0.00001 - 5 Stretch 4 6 0.95741 0.00001 - 6 Bend 1 3 4 172.68772 0.00001 - 7 Bend 2 1 3 105.55919 -0.00000 - 8 Bend 3 4 5 110.45883 -0.00001 - 9 Bend 3 4 6 110.45883 -0.00001 - 10 Bend 5 4 6 105.80660 -0.00000 - 11 Torsion 1 3 4 5 58.35517 -0.00001 - 12 Torsion 1 3 4 6 -58.35517 0.00001 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - - BSSE Energy Correction - ---------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 106.3 - Time prior to 1st pass: 106.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601121088 -1.89D+02 1.85D-05 7.07D-06 106.7 - d= 0,ls=0.0,diis 2 -152.8601128768 -7.68D-07 6.43D-06 3.24D-07 107.0 - d= 0,ls=0.0,diis 3 -152.8601128800 -3.18D-09 2.13D-06 3.76D-07 107.4 - d= 0,ls=0.0,diis 4 -152.8601129106 -3.07D-08 6.34D-07 3.08D-09 107.7 - d= 0,ls=0.0,diis 5 -152.8601129110 -3.71D-10 2.39D-07 1.51D-10 108.1 - - - Total DFT energy = -152.860112911011 - One electron energy = -282.494890117457 - Coulomb energy = 111.694655061312 - Exchange-Corr. energy = -18.599466801016 - Nuclear repulsion energy = 36.539588946149 - - Numeric. integr. density = 19.999999999532 - - Total iterative time = 1.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00372299 y = 0.05884844 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.708577136067 -0.561264591544 0.000000000000 - -0.561264591544 8.259110410578 0.000000000000 - 0.000000000000 0.000000000000 284.572755579119 - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06509511 1.52891173 0.00000000 - 2 H 1.0000 0.81588833 1.89950877 0.00000000 - 3 H 1.0000 0.05672268 0.57251054 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05762276 -1.39627408 0.00000000 - 2 H 1.0000 -0.41221720 -1.73202054 -0.76363741 - 3 H 1.0000 -0.41221720 -1.73202054 0.76363741 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 108.2 - Time prior to 1st pass: 108.2 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264767764 -8.56D+01 1.09D-05 2.51D-06 108.4 - d= 0,ls=0.0,diis 2 -76.4264770531 -2.77D-07 1.82D-06 3.52D-08 108.5 - d= 0,ls=0.0,diis 3 -76.4264770588 -5.68D-09 5.12D-07 1.25D-09 108.6 - d= 0,ls=0.0,diis 4 -76.4264770589 -1.53D-10 1.33D-07 3.65D-10 108.7 - - - Total DFT energy = -76.426477058949 - One electron energy = -123.035525665642 - Coulomb energy = 46.735189302745 - Exchange-Corr. energy = -9.292588207780 - Nuclear repulsion energy = 9.166447511728 - - Numeric. integr. density = 10.000000013637 - - Total iterative time = 0.4s - - - - center of mass - -------------- - x = -0.01697146 y = 2.82727881 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.717208962833 -0.874037439782 0.000000000000 - -0.874037439782 2.644191150150 0.000000000000 - 0.000000000000 0.000000000000 6.361400112983 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 108.8 - Time prior to 1st pass: 108.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265916607 -8.56D+01 1.13D-05 2.98D-06 109.2 - d= 0,ls=0.0,diis 2 -76.4265919628 -3.02D-07 3.55D-06 1.24D-07 109.5 - d= 0,ls=0.0,diis 3 -76.4265919640 -1.12D-09 1.38D-06 1.50D-07 109.9 - d= 0,ls=0.0,diis 4 -76.4265919761 -1.21D-08 3.18D-07 6.05D-10 110.3 - d= 0,ls=0.0,diis 5 -76.4265919762 -7.82D-11 6.35D-08 3.41D-11 110.7 - - - Total DFT energy = -76.426591976159 - One electron energy = -123.037291828526 - Coulomb energy = 46.737194260360 - Exchange-Corr. energy = -9.292941919720 - Nuclear repulsion energy = 9.166447511728 - - Numeric. integr. density = 10.000000014630 - - Total iterative time = 1.9s - - - - center of mass - -------------- - x = -0.01697146 y = 2.82727881 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.717208962833 -0.874037439782 0.000000000000 - -0.874037439782 2.644191150150 0.000000000000 - 0.000000000000 0.000000000000 6.361400112983 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 110.8 - Time prior to 1st pass: 110.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265296088 -8.56D+01 1.86D-05 3.93D-06 110.9 - d= 0,ls=0.0,diis 2 -76.4265300134 -4.05D-07 2.27D-06 6.57D-08 111.0 - d= 0,ls=0.0,diis 3 -76.4265300224 -9.08D-09 1.09D-06 2.26D-09 111.1 - d= 0,ls=0.0,diis 4 -76.4265300229 -4.18D-10 3.87D-07 3.55D-10 111.2 - - - Total DFT energy = -76.426530022856 - One electron energy = -123.077748699586 - Coulomb energy = 46.756263806843 - Exchange-Corr. energy = -9.295089358639 - Nuclear repulsion energy = 9.190044228527 - - Numeric. integr. density = 10.000000014521 - - Total iterative time = 0.4s - - - - center of mass - -------------- - x = 0.00952548 y = -2.70958192 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.918059390680 -1.008390567118 0.000000000000 - -1.008390567118 5.608596763053 0.000000000000 - 0.000000000000 0.000000000000 2.131724186207 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 111.3 - Time prior to 1st pass: 111.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266400409 -8.56D+01 1.43D-05 4.14D-06 111.7 - d= 0,ls=0.0,diis 2 -76.4266405215 -4.81D-07 5.31D-06 1.73D-07 112.1 - d= 0,ls=0.0,diis 3 -76.4266405263 -4.80D-09 1.70D-06 1.80D-07 112.5 - d= 0,ls=0.0,diis 4 -76.4266405410 -1.46D-08 6.17D-07 2.20D-09 113.0 - d= 0,ls=0.0,diis 5 -76.4266405413 -2.89D-10 2.31D-07 9.86D-11 113.4 - - - Total DFT energy = -76.426640541254 - One electron energy = -123.079251495840 - Coulomb energy = 46.757978725111 - Exchange-Corr. energy = -9.295411999052 - Nuclear repulsion energy = 9.190044228527 - - Numeric. integr. density = 10.000000015039 - - Total iterative time = 2.0s - - - - center of mass - -------------- - x = 0.00952548 y = -2.70958192 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.918059390680 -1.008390567118 0.000000000000 - -1.008390567118 5.608596763053 0.000000000000 - 0.000000000000 0.000000000000 2.131724186207 - - BSSE error = 0.000114917210 - Supermolecular energy = -152.860112911011 - Corrected energy = -152.859997993801 - - Line search: - step= 1.00 grad=-4.9D-08 hess= 8.9D-08 energy= -152.859998 mode=accept - new step= 1.00 predicted energy= -152.859998 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06509511 1.52891173 0.00000000 - 2 H 1.0000 0.81588833 1.89950877 0.00000000 - 3 H 1.0000 0.05672268 0.57251054 0.00000000 - 4 O 8.0000 0.05762276 -1.39627408 0.00000000 - 5 H 1.0000 -0.41221720 -1.73202054 -0.76363741 - 6 H 1.0000 -0.41221720 -1.73202054 0.76363741 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5395889461 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0219250094 0.1305412183 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - - BSSE Correction to Energy Gradient - ---------------------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 113.7 - Time prior to 1st pass: 113.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601129110 -1.89D+02 5.61D-08 2.72D-11 114.0 - d= 0,ls=0.0,diis 2 -152.8601129110 -2.30D-11 2.63D-08 3.93D-11 114.3 - - - Total DFT energy = -152.860112911028 - One electron energy = -282.494886886143 - Coulomb energy = 111.694651441742 - Exchange-Corr. energy = -18.599466412778 - Nuclear repulsion energy = 36.539588946149 - - Numeric. integr. density = 19.999999999532 - - Total iterative time = 0.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00372299 y = 0.05884844 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.708577136067 -0.561264591544 0.000000000000 - -0.561264591544 8.259110410578 0.000000000000 - 0.000000000000 0.000000000000 284.572755579119 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.123012 2.889224 0.000000 0.000027 0.000003 0.000000 - 2 H 1.541805 3.589551 0.000000 -0.000002 0.000011 0.000000 - 3 H 0.107190 1.081888 0.000000 -0.000028 0.000094 0.000000 - 4 O 0.108891 -2.638575 0.000000 0.000027 -0.000077 0.000000 - 5 H -0.778978 -3.273044 -1.443065 -0.000012 -0.000015 0.000011 - 6 H -0.778978 -3.273044 1.443065 -0.000012 -0.000015 -0.000011 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.65 | - ---------------------------------------- - | WALL | 0.01 | 0.65 | - ---------------------------------------- - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06509511 1.52891173 0.00000000 - 2 H 1.0000 0.81588833 1.89950877 0.00000000 - 3 H 1.0000 0.05672268 0.57251054 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05762276 -1.39627408 0.00000000 - 2 H 1.0000 -0.41221720 -1.73202054 -0.76363741 - 3 H 1.0000 -0.41221720 -1.73202054 0.76363741 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 116.0 - Time prior to 1st pass: 116.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770590 -8.56D+01 7.80D-08 7.53D-11 116.1 - d= 0,ls=0.0,diis 2 -76.4264770590 2.57D-12 4.37D-08 1.10D-10 116.2 - - - Total DFT energy = -76.426477058973 - One electron energy = -123.035513216314 - Coulomb energy = 46.735175134811 - Exchange-Corr. energy = -9.292586489198 - Nuclear repulsion energy = 9.166447511728 - - Numeric. integr. density = 10.000000013637 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = -0.01697146 y = 2.82727881 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.717208962833 -0.874037439782 0.000000000000 - -0.874037439782 2.644191150150 0.000000000000 - 0.000000000000 0.000000000000 6.361400112983 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.123012 2.889224 0.000000 0.000412 0.007885 -0.000000 - 2 H 1.541805 3.589551 0.000000 -0.001010 0.000016 -0.000000 - 3 H 0.107190 1.081888 0.000000 0.000598 -0.007901 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 116.8 - Time prior to 1st pass: 116.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919762 -8.56D+01 1.62D-08 2.13D-13 117.2 - d= 0,ls=0.0,diis 2 -76.4265919762 3.27D-13 4.43D-09 2.25D-14 117.6 - - - Total DFT energy = -76.426591976163 - One electron energy = -123.037293103840 - Coulomb energy = 46.737195752407 - Exchange-Corr. energy = -9.292942136458 - Nuclear repulsion energy = 9.166447511728 - - Numeric. integr. density = 10.000000014630 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = -0.01697146 y = 2.82727881 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.717208962833 -0.874037439782 0.000000000000 - -0.874037439782 2.644191150150 0.000000000000 - 0.000000000000 0.000000000000 6.361400112983 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.123012 2.889224 0.000000 0.000435 0.007870 -0.000000 - 2 H 1.541805 3.589551 0.000000 -0.001025 0.000023 0.000000 - 3 H 0.107190 1.081888 0.000000 0.000594 -0.007831 -0.000000 - 4 bqO 0.108891 -2.638575 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.778978 -3.273044 -1.443065 0.000000 -0.000004 0.000001 - 6 bqH -0.778978 -3.273044 1.443065 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.92 | - ---------------------------------------- - | WALL | 0.01 | 0.92 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 119.5 - Time prior to 1st pass: 119.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300229 -8.56D+01 1.58D-07 1.22D-10 119.6 - d= 0,ls=0.0,diis 2 -76.4265300229 3.60D-12 5.91D-08 1.81D-10 119.7 - - - Total DFT energy = -76.426530022889 - One electron energy = -123.077752229755 - Coulomb energy = 46.756267823821 - Exchange-Corr. energy = -9.295089845482 - Nuclear repulsion energy = 9.190044228527 - - Numeric. integr. density = 10.000000014521 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = 0.00952548 y = -2.70958192 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.918059390680 -1.008390567118 0.000000000000 - -1.008390567118 5.608596763053 0.000000000000 - 0.000000000000 0.000000000000 2.131724186207 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.108891 -2.638575 0.000000 0.000197 0.000141 0.000000 - 2 H -0.778978 -3.273044 -1.443065 -0.000098 -0.000070 -0.001202 - 3 H -0.778978 -3.273044 1.443065 -0.000098 -0.000070 0.001202 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 120.3 - Time prior to 1st pass: 120.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266405413 -8.56D+01 4.07D-08 1.09D-12 120.7 - d= 0,ls=0.0,diis 2 -76.4266405413 -2.98D-13 1.48D-08 1.62D-13 121.1 - - - Total DFT energy = -76.426640541270 - One electron energy = -123.079250319948 - Coulomb energy = 46.757977332767 - Exchange-Corr. energy = -9.295411782615 - Nuclear repulsion energy = 9.190044228527 - - Numeric. integr. density = 10.000000015040 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = 0.00952548 y = -2.70958192 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.918059390680 -1.008390567118 0.000000000000 - -1.008390567118 5.608596763053 0.000000000000 - 0.000000000000 0.000000000000 2.131724186207 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 bqO -0.123012 2.889224 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.541805 3.589551 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.107190 1.081888 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.108891 -2.638575 0.000000 0.000186 0.000139 0.000000 - 5 H -0.778978 -3.273044 -1.443065 -0.000096 -0.000090 -0.001194 - 6 H -0.778978 -3.273044 1.443065 -0.000096 -0.000090 0.001194 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.93 | - ---------------------------------------- - | WALL | 0.01 | 0.93 | - ---------------------------------------- - - - dft BSSE ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.123012 2.889224 0.000000 0.000006 0.000007 0.000000 - 2 H 1.541805 3.589551 0.000000 0.000003 -0.000003 -0.000000 - 3 H 0.107190 1.081888 0.000000 -0.000022 0.000002 0.000000 - 4 O 0.108891 -2.638575 0.000000 0.000041 -0.000023 0.000000 - 5 H -0.778978 -3.273044 -1.443065 -0.000014 0.000009 0.000002 - 6 H -0.778978 -3.273044 1.443065 -0.000014 0.000009 -0.000002 - - - - BSSE error = 0.000114917189 - Supermolecular energy = -152.860112911028 - Corrected energy = -152.859997993839 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -152.85999799 4.0D-08 0.00001 0.00001 0.00078 0.00179 122.9 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96413 0.00000 - 3 Stretch 3 4 1.96878 0.00001 - 4 Stretch 4 5 0.95740 0.00000 - 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.76746 0.00001 - 7 Bend 2 1 3 105.55595 -0.00000 - 8 Bend 3 4 5 110.51550 -0.00001 - 9 Bend 3 4 6 110.51550 -0.00001 - 10 Bend 5 4 6 105.80585 -0.00000 - 11 Torsion 1 3 4 5 58.38909 -0.00001 - 12 Torsion 1 3 4 6 -58.38909 0.00001 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - - BSSE Energy Correction - ---------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 123.1 - Time prior to 1st pass: 123.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601103212 -1.89D+02 3.14D-05 2.25D-05 123.4 - d= 0,ls=0.0,diis 2 -152.8601127325 -2.41D-06 1.20D-05 1.08D-06 123.8 - d= 0,ls=0.0,diis 3 -152.8601127420 -9.42D-09 4.04D-06 1.24D-06 124.1 - d= 0,ls=0.0,diis 4 -152.8601128436 -1.02D-07 1.13D-06 9.90D-09 124.4 - d= 0,ls=0.0,diis 5 -152.8601128448 -1.21D-09 4.28D-07 5.82D-10 124.7 - d= 0,ls=0.0,diis 6 -152.8601128449 -6.12D-11 8.53D-08 1.41D-10 125.1 - - - Total DFT energy = -152.860112844881 - One electron energy = -282.494650541311 - Coulomb energy = 111.694705484429 - Exchange-Corr. energy = -18.599476453688 - Nuclear repulsion energy = 36.539308665689 - - Numeric. integr. density = 19.999999999487 - - Total iterative time = 2.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00420578 y = 0.06035558 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.720217923480 -0.642234189980 0.000000000000 - -0.642234189980 8.253228633943 0.000000000000 - 0.000000000000 0.000000000000 284.578493201719 - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06489001 1.52982867 0.00000000 - 2 H 1.0000 0.81677606 1.89881069 0.00000000 - 3 H 1.0000 0.05526615 0.57321467 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05680361 -1.39527414 0.00000000 - 2 H 1.0000 -0.41162577 -1.73298201 -0.76363838 - 3 H 1.0000 -0.41162577 -1.73298201 0.76363838 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 125.2 - Time prior to 1st pass: 125.2 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264764018 -8.56D+01 1.71D-05 6.20D-06 125.3 - d= 0,ls=0.0,diis 2 -76.4264770842 -6.82D-07 2.86D-06 8.66D-08 125.4 - d= 0,ls=0.0,diis 3 -76.4264770983 -1.40D-08 7.96D-07 2.52D-09 125.5 - d= 0,ls=0.0,diis 4 -76.4264770987 -3.75D-10 1.67D-07 3.32D-10 125.6 - - - Total DFT energy = -76.426477098651 - One electron energy = -123.035459072539 - Coulomb energy = 46.735139280359 - Exchange-Corr. energy = -9.292583052598 - Nuclear repulsion energy = 9.166425746127 - - Numeric. integr. density = 10.000000013636 - - Total iterative time = 0.4s - - - - center of mass - -------------- - x = -0.01668740 y = 2.82881829 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713943389994 -0.875704015402 0.000000000000 - -0.875704015402 2.647469785551 0.000000000000 - 0.000000000000 0.000000000000 6.361413175545 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 125.8 - Time prior to 1st pass: 125.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265912538 -8.56D+01 1.82D-05 7.44D-06 126.1 - d= 0,ls=0.0,diis 2 -76.4265920071 -7.53D-07 5.69D-06 3.11D-07 126.6 - d= 0,ls=0.0,diis 3 -76.4265920096 -2.48D-09 2.18D-06 3.80D-07 126.9 - d= 0,ls=0.0,diis 4 -76.4265920403 -3.07D-08 4.97D-07 1.45D-09 127.3 - d= 0,ls=0.0,diis 5 -76.4265920405 -1.90D-10 9.81D-08 8.28D-11 127.7 - - - Total DFT energy = -76.426592040517 - One electron energy = -123.037240168690 - Coulomb energy = 46.737161168814 - Exchange-Corr. energy = -9.292938786768 - Nuclear repulsion energy = 9.166425746127 - - Numeric. integr. density = 10.000000014630 - - Total iterative time = 1.9s - - - - center of mass - -------------- - x = -0.01668740 y = 2.82881829 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713943389994 -0.875704015402 0.000000000000 - -0.875704015402 2.647469785551 0.000000000000 - 0.000000000000 0.000000000000 6.361413175545 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 127.8 - Time prior to 1st pass: 127.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265284701 -8.56D+01 3.60D-05 1.47D-05 127.9 - d= 0,ls=0.0,diis 2 -76.4265299838 -1.51D-06 4.38D-06 2.46D-07 128.0 - d= 0,ls=0.0,diis 3 -76.4265300178 -3.40D-08 2.10D-06 8.00D-09 128.1 - d= 0,ls=0.0,diis 4 -76.4265300194 -1.57D-09 8.20D-07 8.48D-10 128.2 - d= 0,ls=0.0,diis 5 -76.4265300195 -1.35D-10 1.89D-07 3.67D-11 128.3 - - - Total DFT energy = -76.426530019526 - One electron energy = -123.077743738555 - Coulomb energy = 46.756252580931 - Exchange-Corr. energy = -9.295087939310 - Nuclear repulsion energy = 9.190049077408 - - Numeric. integr. density = 10.000000014521 - - Total iterative time = 0.5s - - - - center of mass - -------------- - x = 0.00827584 y = -2.70810713 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.926513946588 -1.011236374246 0.000000000000 - -1.011236374246 5.600147087790 0.000000000000 - 0.000000000000 0.000000000000 2.131707678674 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 128.4 - Time prior to 1st pass: 128.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266386117 -8.56D+01 2.60D-05 1.53D-05 128.8 - d= 0,ls=0.0,diis 2 -76.4266403156 -1.70D-06 1.03D-05 6.65D-07 129.2 - d= 0,ls=0.0,diis 3 -76.4266403307 -1.50D-08 3.36D-06 7.09D-07 129.6 - d= 0,ls=0.0,diis 4 -76.4266403884 -5.77D-08 1.16D-06 7.38D-09 130.0 - d= 0,ls=0.0,diis 5 -76.4266403894 -1.00D-09 4.37D-07 3.55D-10 130.4 - d= 0,ls=0.0,diis 6 -76.4266403895 -5.88D-11 1.01D-07 4.10D-12 130.8 - - - Total DFT energy = -76.426640389457 - One electron energy = -123.079254539303 - Coulomb energy = 46.757976517202 - Exchange-Corr. energy = -9.295411444764 - Nuclear repulsion energy = 9.190049077408 - - Numeric. integr. density = 10.000000015117 - - Total iterative time = 2.3s - - - - center of mass - -------------- - x = 0.00827584 y = -2.70810713 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.926513946588 -1.011236374246 0.000000000000 - -1.011236374246 5.600147087790 0.000000000000 - 0.000000000000 0.000000000000 2.131707678674 - - BSSE error = 0.000114941866 - Supermolecular energy = -152.860112844881 - Corrected energy = -152.859997903015 - - Line search: - step= 1.00 grad=-8.3D-08 hess= 1.7D-07 energy= -152.859998 mode=accept - new step= 1.00 predicted energy= -152.859998 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 3 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06489001 1.52982867 0.00000000 - 2 H 1.0000 0.81677606 1.89881069 0.00000000 - 3 H 1.0000 0.05526615 0.57321467 0.00000000 - 4 O 8.0000 0.05680361 -1.39527414 0.00000000 - 5 H 1.0000 -0.41162577 -1.73298201 -0.76363838 - 6 H 1.0000 -0.41162577 -1.73298201 0.76363838 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5393086657 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0300476342 0.1558978000 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - - BSSE Correction to Energy Gradient - ---------------------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 131.1 - Time prior to 1st pass: 131.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601128449 -1.89D+02 5.08D-08 5.21D-12 131.4 - d= 0,ls=0.0,diis 2 -152.8601128449 2.64D-12 1.13D-08 6.23D-12 131.7 - - - Total DFT energy = -152.860112844894 - One electron energy = -282.494625549782 - Coulomb energy = 111.694677082867 - Exchange-Corr. energy = -18.599473043669 - Nuclear repulsion energy = 36.539308665689 - - Numeric. integr. density = 19.999999999487 - - Total iterative time = 0.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00420578 y = 0.06035558 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.720217923480 -0.642234189980 0.000000000000 - -0.642234189980 8.253228633943 0.000000000000 - 0.000000000000 0.000000000000 284.578493201719 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122624 2.890957 0.000000 0.000022 0.000005 0.000000 - 2 H 1.543483 3.588232 0.000000 0.000004 0.000010 0.000000 - 3 H 0.104438 1.083219 0.000000 -0.000027 0.000088 0.000000 - 4 O 0.107343 -2.636686 0.000000 0.000031 -0.000057 0.000000 - 5 H -0.777860 -3.274861 -1.443067 -0.000015 -0.000023 0.000012 - 6 H -0.777860 -3.274861 1.443067 -0.000015 -0.000023 -0.000012 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.65 | - ---------------------------------------- - | WALL | 0.01 | 0.65 | - ---------------------------------------- - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06489001 1.52982867 0.00000000 - 2 H 1.0000 0.81677606 1.89881069 0.00000000 - 3 H 1.0000 0.05526615 0.57321467 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05680361 -1.39527414 0.00000000 - 2 H 1.0000 -0.41162577 -1.73298201 -0.76363838 - 3 H 1.0000 -0.41162577 -1.73298201 0.76363838 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 133.4 - Time prior to 1st pass: 133.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770987 -8.56D+01 7.41D-08 6.39D-11 133.5 - d= 0,ls=0.0,diis 2 -76.4264770987 3.33D-12 4.11D-08 1.01D-10 133.6 - - - Total DFT energy = -76.426477098677 - One electron energy = -123.035461577556 - Coulomb energy = 46.735142143860 - Exchange-Corr. energy = -9.292583411108 - Nuclear repulsion energy = 9.166425746127 - - Numeric. integr. density = 10.000000013636 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = -0.01668740 y = 2.82881829 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713943389994 -0.875704015402 0.000000000000 - -0.875704015402 2.647469785551 0.000000000000 - 0.000000000000 0.000000000000 6.361413175545 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122624 2.890957 0.000000 0.000413 0.007890 -0.000000 - 2 H 1.543483 3.588232 0.000000 -0.001005 0.000011 -0.000000 - 3 H 0.104438 1.083219 0.000000 0.000592 -0.007901 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 134.1 - Time prior to 1st pass: 134.2 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265920405 -8.56D+01 2.49D-08 5.08D-13 134.5 - d= 0,ls=0.0,diis 2 -76.4265920405 4.26D-14 6.72D-09 5.25D-14 134.9 - - - Total DFT energy = -76.426592040525 - One electron energy = -123.037242186542 - Coulomb energy = 46.737163534772 - Exchange-Corr. energy = -9.292939134883 - Nuclear repulsion energy = 9.166425746127 - - Numeric. integr. density = 10.000000014630 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = -0.01668740 y = 2.82881829 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713943389994 -0.875704015402 0.000000000000 - -0.875704015402 2.647469785551 0.000000000000 - 0.000000000000 0.000000000000 6.361413175545 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122624 2.890957 0.000000 0.000435 0.007875 -0.000000 - 2 H 1.543483 3.588232 0.000000 -0.001020 0.000018 0.000000 - 3 H 0.104438 1.083219 0.000000 0.000589 -0.007831 -0.000000 - 4 bqO 0.107343 -2.636686 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.777860 -3.274861 -1.443067 0.000000 -0.000004 0.000001 - 6 bqH -0.777860 -3.274861 1.443067 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.92 | - ---------------------------------------- - | WALL | 0.01 | 0.92 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 136.9 - Time prior to 1st pass: 136.9 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300195 -8.56D+01 7.78D-08 2.76D-11 137.0 - d= 0,ls=0.0,diis 2 -76.4265300195 6.11D-13 2.83D-08 4.39D-11 137.1 - - - Total DFT energy = -76.426530019529 - One electron energy = -123.077747282463 - Coulomb energy = 46.756256615714 - Exchange-Corr. energy = -9.295088430189 - Nuclear repulsion energy = 9.190049077408 - - Numeric. integr. density = 10.000000014521 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = 0.00827584 y = -2.70810713 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.926513946588 -1.011236374246 0.000000000000 - -1.011236374246 5.600147087790 0.000000000000 - 0.000000000000 0.000000000000 2.131707678674 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.107343 -2.636686 0.000000 0.000195 0.000141 0.000000 - 2 H -0.777860 -3.274861 -1.443067 -0.000097 -0.000070 -0.001202 - 3 H -0.777860 -3.274861 1.443067 -0.000097 -0.000070 0.001202 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 137.6 - Time prior to 1st pass: 137.6 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266403895 -8.56D+01 1.14D-08 1.03D-13 138.0 - d= 0,ls=0.0,diis 2 -76.4266403895 -1.14D-13 4.17D-09 1.11D-14 138.4 - - - Total DFT energy = -76.426640389458 - One electron energy = -123.079255050289 - Coulomb energy = 46.757977085565 - Exchange-Corr. energy = -9.295411502142 - Nuclear repulsion energy = 9.190049077408 - - Numeric. integr. density = 10.000000015117 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = 0.00827584 y = -2.70810713 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.926513946588 -1.011236374246 0.000000000000 - -1.011236374246 5.600147087790 0.000000000000 - 0.000000000000 0.000000000000 2.131707678674 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 bqO -0.122624 2.890957 0.000000 -0.000002 0.000012 0.000000 - 2 bqH 1.543483 3.588232 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.104438 1.083219 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.107343 -2.636686 0.000000 0.000185 0.000139 0.000000 - 5 H -0.777860 -3.274861 -1.443067 -0.000096 -0.000090 -0.001194 - 6 H -0.777860 -3.274861 1.443067 -0.000096 -0.000090 0.001194 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.94 | - ---------------------------------------- - | WALL | 0.01 | 0.94 | - ---------------------------------------- - - - dft BSSE ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122624 2.890957 0.000000 0.000002 0.000009 0.000000 - 2 H 1.543483 3.588232 0.000000 0.000008 -0.000005 -0.000000 - 3 H 0.104438 1.083219 0.000000 -0.000022 -0.000004 -0.000000 - 4 O 0.107343 -2.636686 0.000000 0.000045 -0.000002 0.000000 - 5 H -0.777860 -3.274861 -1.443067 -0.000017 0.000001 0.000003 - 6 H -0.777860 -3.274861 1.443067 -0.000017 0.000001 -0.000003 - - - - BSSE error = 0.000114941848 - Supermolecular energy = -152.860112844894 - Corrected energy = -152.859997903046 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -152.85999790 9.1D-08 0.00002 0.00001 0.00134 0.00275 140.3 +@ 20 -152.86011321 -3.6D-09 0.00002 0.00001 0.00008 0.00017 62.2 ok @@ -96061,34 +86296,23 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00001 - 2 Stretch 1 3 0.96413 0.00000 - 3 Stretch 3 4 1.96849 0.00000 - 4 Stretch 4 5 0.95740 0.00001 - 5 Stretch 4 6 0.95740 0.00001 - 6 Bend 1 3 4 172.88557 0.00002 - 7 Bend 2 1 3 105.55039 -0.00001 - 8 Bend 3 4 5 110.63123 -0.00001 - 9 Bend 3 4 6 110.63123 -0.00001 - 10 Bend 5 4 6 105.80613 -0.00001 - 11 Torsion 1 3 4 5 58.45994 -0.00001 - 12 Torsion 1 3 4 6 -58.45994 0.00001 - 13 Torsion 2 1 3 4 180.00000 0.00000 + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00002 + 3 Stretch 3 4 1.95617 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.37557 -0.00000 + 7 Bend 2 1 3 105.58817 0.00000 + 8 Bend 3 4 5 110.25308 -0.00001 + 9 Bend 3 4 6 110.25308 -0.00001 + 10 Bend 5 4 6 105.82399 0.00000 + 11 Torsion 1 3 4 5 58.24222 -0.00000 + 12 Torsion 1 3 4 6 -58.24222 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - - BSSE Energy Correction - ---------------------- - - NWChem DFT Module ----------------- @@ -96167,17 +86391,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -96401,204 +86614,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96665,6 +86680,36 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96707,6 +86752,617 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -96747,7 +87403,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -96760,7 +87416,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -96810,33724 +87466,32 @@ task dft optimize 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 140.5 - Time prior to 1st pass: 140.5 + Time after variat. SCF: 62.3 + Time prior to 1st pass: 62.3 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601123950 -1.89D+02 1.20D-05 3.78D-06 140.8 - d= 0,ls=0.0,diis 2 -152.8601127867 -3.92D-07 5.22D-06 1.92D-07 141.2 - d= 0,ls=0.0,diis 3 -152.8601127881 -1.39D-09 1.82D-06 2.22D-07 141.5 - d= 0,ls=0.0,diis 4 -152.8601128062 -1.81D-08 4.86D-07 1.57D-09 141.8 - d= 0,ls=0.0,diis 5 -152.8601128064 -2.04D-10 1.76D-07 1.31D-10 142.2 + d= 0,ls=0.0,diis 1 -152.8601132103 -1.89D+02 1.73D-06 6.31D-08 62.6 + d= 0,ls=0.0,diis 2 -152.8601132173 -7.00D-09 5.94D-07 2.40D-09 63.0 + d= 0,ls=0.0,diis 3 -152.8601132174 -6.39D-11 1.84D-07 2.46D-09 63.3 - Total DFT energy = -152.860112806442 - One electron energy = -282.494837504768 - Coulomb energy = 111.694861820966 - Exchange-Corr. energy = -18.599486914680 - Nuclear repulsion energy = 36.539349792041 + Total DFT energy = -152.860113217373 + One electron energy = -282.661391973474 + Coulomb energy = 111.778304830062 + Exchange-Corr. energy = -18.599831186892 + Nuclear repulsion energy = 36.622805112931 - Numeric. integr. density = 19.999999998711 - - Total iterative time = 1.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00450537 y = 0.06094516 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.724014970157 -0.690221585323 0.000000000000 - -0.690221585323 8.249423138125 0.000000000000 - 0.000000000000 0.000000000000 284.578411725384 - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06478911 1.53016541 0.00000000 - 2 H 1.0000 0.81702790 1.89877669 0.00000000 - 3 H 1.0000 0.05497299 0.57350698 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05632168 -1.39486102 0.00000000 - 2 H 1.0000 -0.41141459 -1.73348609 -0.76364170 - 3 H 1.0000 -0.41141459 -1.73348609 0.76364170 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 142.4 - Time prior to 1st pass: 142.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264771337 -8.56D+01 3.96D-06 3.35D-07 142.5 - d= 0,ls=0.0,diis 2 -76.4264771706 -3.68D-08 6.68D-07 4.71D-09 142.6 - d= 0,ls=0.0,diis 3 -76.4264771713 -7.53D-10 1.92D-07 2.39D-10 142.7 - - - Total DFT energy = -76.426477171327 - One electron energy = -123.035493480255 - Coulomb energy = 46.735129743326 - Exchange-Corr. energy = -9.292581939907 - Nuclear repulsion energy = 9.166468505509 - - Numeric. integr. density = 10.000000013631 - - Total iterative time = 0.3s - - - - center of mass - -------------- - x = -0.01652244 y = 2.82941074 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713166856227 -0.876120346848 0.000000000000 - -0.876120346848 2.648185563457 0.000000000000 - 0.000000000000 0.000000000000 6.361352419684 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 142.8 - Time prior to 1st pass: 142.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265920673 -8.56D+01 6.72D-06 4.52D-07 143.2 - d= 0,ls=0.0,diis 2 -76.4265921121 -4.48D-08 1.63D-06 2.53D-08 143.6 - d= 0,ls=0.0,diis 3 -76.4265921121 7.17D-11 6.13D-07 3.16D-08 144.0 - - - Total DFT energy = -76.426592112068 - One electron energy = -123.036948314789 - Coulomb energy = 46.736780048288 - Exchange-Corr. energy = -9.292892351076 - Nuclear repulsion energy = 9.166468505509 - - Numeric. integr. density = 10.000000014633 - - Total iterative time = 1.2s - - - - center of mass - -------------- - x = -0.01652244 y = 2.82941074 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713166856227 -0.876120346848 0.000000000000 - -0.876120346848 2.648185563457 0.000000000000 - 0.000000000000 0.000000000000 6.361352419684 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 144.1 - Time prior to 1st pass: 144.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265296644 -8.56D+01 1.71D-05 3.33D-06 144.2 - d= 0,ls=0.0,diis 2 -76.4265300071 -3.43D-07 2.09D-06 5.58D-08 144.3 - d= 0,ls=0.0,diis 3 -76.4265300148 -7.69D-09 1.00D-06 2.10D-09 144.5 - d= 0,ls=0.0,diis 4 -76.4265300152 -3.54D-10 3.31D-07 4.69D-10 144.6 - - - Total DFT energy = -76.426530015181 - One electron energy = -123.077971415872 - Coulomb energy = 46.756384110795 - Exchange-Corr. energy = -9.295103427559 - Nuclear repulsion energy = 9.190160717454 - - Numeric. integr. density = 10.000000014539 - - Total iterative time = 0.4s - - - - center of mass - -------------- - x = 0.00751171 y = -2.70752042 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.930515939460 -1.012482537388 0.000000000000 - -1.012482537388 5.596035763563 0.000000000000 - 0.000000000000 0.000000000000 2.131525320125 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 144.7 - Time prior to 1st pass: 144.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266399437 -8.56D+01 1.15D-05 3.37D-06 145.1 - d= 0,ls=0.0,diis 2 -76.4266402977 -3.54D-07 4.88D-06 1.50D-07 145.5 - d= 0,ls=0.0,diis 3 -76.4266403004 -2.64D-09 1.62D-06 1.65D-07 145.8 - d= 0,ls=0.0,diis 4 -76.4266403138 -1.34D-08 5.38D-07 1.44D-09 146.2 - d= 0,ls=0.0,diis 5 -76.4266403140 -2.04D-10 2.00D-07 7.50D-11 146.6 - - - Total DFT energy = -76.426640313959 - One electron energy = -123.079457150878 - Coulomb energy = 46.758079493419 - Exchange-Corr. energy = -9.295423373954 - Nuclear repulsion energy = 9.190160717454 - - Numeric. integr. density = 10.000000015144 - - Total iterative time = 1.9s - - - - center of mass - -------------- - x = 0.00751171 y = -2.70752042 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.930515939460 -1.012482537388 0.000000000000 - -1.012482537388 5.596035763563 0.000000000000 - 0.000000000000 0.000000000000 2.131525320125 - - BSSE error = 0.000114940741 - Supermolecular energy = -152.860112806442 - Corrected energy = -152.859997865701 - - Line search: - step= 1.00 grad=-3.8D-08 hess= 7.5D-08 energy= -152.859998 mode=accept - new step= 1.00 predicted energy= -152.859998 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06478911 1.53016541 0.00000000 - 2 H 1.0000 0.81702790 1.89877669 0.00000000 - 3 H 1.0000 0.05497299 0.57350698 0.00000000 - 4 O 8.0000 0.05632168 -1.39486102 0.00000000 - 5 H 1.0000 -0.41141459 -1.73348609 -0.76364170 - 6 H 1.0000 -0.41141459 -1.73348609 0.76364170 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5393497920 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0350879391 0.1658170570 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - - BSSE Correction to Energy Gradient - ---------------------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 146.9 - Time prior to 1st pass: 146.9 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601128064 -1.89D+02 6.31D-08 3.56D-11 147.2 - d= 0,ls=0.0,diis 2 -152.8601128065 -5.41D-11 2.67D-08 5.13D-11 147.6 - - - Total DFT energy = -152.860112806454 - One electron energy = -282.494837957099 - Coulomb energy = 111.694862473778 - Exchange-Corr. energy = -18.599487115174 - Nuclear repulsion energy = 36.539349792041 - - Numeric. integr. density = 19.999999998711 - - Total iterative time = 0.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00450537 y = 0.06094516 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.724014970157 -0.690221585323 0.000000000000 - -0.690221585323 8.249423138125 0.000000000000 - 0.000000000000 0.000000000000 284.578411725384 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122434 2.891593 0.000000 0.000024 0.000002 0.000000 - 2 H 1.543959 3.588168 0.000000 0.000001 0.000007 0.000000 - 3 H 0.103884 1.083771 0.000000 -0.000023 0.000091 0.000000 - 4 O 0.106433 -2.635905 0.000000 0.000014 -0.000056 0.000000 - 5 H -0.777461 -3.275814 -1.443074 -0.000008 -0.000022 0.000019 - 6 H -0.777461 -3.275814 1.443074 -0.000008 -0.000022 -0.000019 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.65 | - ---------------------------------------- - | WALL | 0.01 | 0.65 | - ---------------------------------------- - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06478911 1.53016541 0.00000000 - 2 H 1.0000 0.81702790 1.89877669 0.00000000 - 3 H 1.0000 0.05497299 0.57350698 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05632168 -1.39486102 0.00000000 - 2 H 1.0000 -0.41141459 -1.73348609 -0.76364170 - 3 H 1.0000 -0.41141459 -1.73348609 0.76364170 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 149.3 - Time prior to 1st pass: 149.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264771713 -8.56D+01 9.66D-08 1.05D-10 149.4 - d= 0,ls=0.0,diis 2 -76.4264771713 3.88D-12 5.19D-08 1.57D-10 149.5 - - - Total DFT energy = -76.426477171345 - One electron energy = -123.035489294530 - Coulomb energy = 46.735124976092 - Exchange-Corr. energy = -9.292581358416 - Nuclear repulsion energy = 9.166468505509 - - Numeric. integr. density = 10.000000013631 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = -0.01652244 y = 2.82941074 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713166856227 -0.876120346848 0.000000000000 - -0.876120346848 2.648185563457 0.000000000000 - 0.000000000000 0.000000000000 6.361352419684 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122434 2.891593 0.000000 0.000419 0.007887 -0.000000 - 2 H 1.543959 3.588168 0.000000 -0.001009 0.000009 -0.000000 - 3 H 0.103884 1.083771 0.000000 0.000589 -0.007896 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 150.1 - Time prior to 1st pass: 150.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265921146 -8.56D+01 1.29D-07 5.53D-11 150.4 - d= 0,ls=0.0,diis 2 -76.4265921146 -4.18D-12 2.74D-08 5.31D-11 150.8 - - - Total DFT energy = -76.426592114631 - One electron energy = -123.037302004154 - Coulomb energy = 46.737182897679 - Exchange-Corr. energy = -9.292941513666 - Nuclear repulsion energy = 9.166468505509 - - Numeric. integr. density = 10.000000014633 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = -0.01652244 y = 2.82941074 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713166856227 -0.876120346848 0.000000000000 - -0.876120346848 2.648185563457 0.000000000000 - 0.000000000000 0.000000000000 6.361352419684 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122434 2.891593 0.000000 0.000442 0.007872 -0.000000 - 2 H 1.543959 3.588168 0.000000 -0.001023 0.000015 0.000000 - 3 H 0.103884 1.083771 0.000000 0.000586 -0.007826 -0.000000 - 4 bqO 0.106433 -2.635905 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.777461 -3.275814 -1.443074 0.000000 -0.000004 0.000001 - 6 bqH -0.777461 -3.275814 1.443074 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.92 | - ---------------------------------------- - | WALL | 0.01 | 0.92 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 152.7 - Time prior to 1st pass: 152.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300152 -8.56D+01 1.74D-07 1.45D-10 152.9 - d= 0,ls=0.0,diis 2 -76.4265300152 2.30D-12 6.42D-08 2.05D-10 153.0 - - - Total DFT energy = -76.426530015220 - One electron energy = -123.077965683920 - Coulomb energy = 46.756377576230 - Exchange-Corr. energy = -9.295102624984 - Nuclear repulsion energy = 9.190160717454 - - Numeric. integr. density = 10.000000014539 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = 0.00751171 y = -2.70752042 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.930515939460 -1.012482537388 0.000000000000 - -1.012482537388 5.596035763563 0.000000000000 - 0.000000000000 0.000000000000 2.131525320125 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.106433 -2.635905 0.000000 0.000179 0.000130 0.000000 - 2 H -0.777461 -3.275814 -1.443074 -0.000090 -0.000065 -0.001195 - 3 H -0.777461 -3.275814 1.443074 -0.000090 -0.000065 0.001195 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 153.6 - Time prior to 1st pass: 153.6 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266403140 -8.56D+01 3.84D-08 9.56D-13 154.0 - d= 0,ls=0.0,diis 2 -76.4266403140 -6.25D-13 1.51D-08 1.30D-13 154.4 - - - Total DFT energy = -76.426640313972 - One electron energy = -123.079456274012 - Coulomb energy = 46.758078453867 - Exchange-Corr. energy = -9.295423211281 - Nuclear repulsion energy = 9.190160717454 - - Numeric. integr. density = 10.000000015144 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = 0.00751171 y = -2.70752042 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.930515939460 -1.012482537388 0.000000000000 - -1.012482537388 5.596035763563 0.000000000000 - 0.000000000000 0.000000000000 2.131525320125 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 bqO -0.122434 2.891593 0.000000 -0.000002 0.000012 0.000000 - 2 bqH 1.543959 3.588168 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.103884 1.083771 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.106433 -2.635905 0.000000 0.000169 0.000128 0.000000 - 5 H -0.777461 -3.275814 -1.443074 -0.000088 -0.000084 -0.001187 - 6 H -0.777461 -3.275814 1.443074 -0.000088 -0.000084 0.001187 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.93 | - ---------------------------------------- - | WALL | 0.01 | 0.93 | - ---------------------------------------- - - - dft BSSE ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122434 2.891593 0.000000 0.000003 0.000005 0.000000 - 2 H 1.543959 3.588168 0.000000 0.000005 -0.000007 -0.000000 - 3 H 0.103884 1.083771 0.000000 -0.000017 -0.000000 -0.000000 - 4 O 0.106433 -2.635905 0.000000 0.000029 -0.000001 0.000000 - 5 H -0.777461 -3.275814 -1.443074 -0.000010 0.000001 0.000010 - 6 H -0.777461 -3.275814 1.443074 -0.000010 0.000001 -0.000010 - - - - BSSE error = 0.000114943286 - Supermolecular energy = -152.860112806454 - Corrected energy = -152.859997863168 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -152.85999786 4.0D-08 0.00001 0.00001 0.00052 0.00095 156.2 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96413 -0.00000 - 3 Stretch 3 4 1.96837 -0.00000 - 4 Stretch 4 5 0.95739 -0.00000 - 5 Stretch 4 6 0.95739 -0.00000 - 6 Bend 1 3 4 172.90364 0.00001 - 7 Bend 2 1 3 105.54996 -0.00001 - 8 Bend 3 4 5 110.69307 -0.00000 - 9 Bend 3 4 6 110.69307 -0.00000 - 10 Bend 5 4 6 105.80873 -0.00001 - 11 Torsion 1 3 4 5 58.49957 -0.00001 - 12 Torsion 1 3 4 6 -58.49957 0.00001 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - Restricting overall step due to uphill motion. alpha= 0.90 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - - BSSE Energy Correction - ---------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 156.4 - Time prior to 1st pass: 156.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601124956 -1.89D+02 1.28D-05 2.57D-06 156.8 - d= 0,ls=0.0,diis 2 -152.8601127598 -2.64D-07 4.42D-06 1.23D-07 157.1 - d= 0,ls=0.0,diis 3 -152.8601127610 -1.20D-09 1.68D-06 1.43D-07 157.5 - d= 0,ls=0.0,diis 4 -152.8601127726 -1.16D-08 4.42D-07 7.46D-10 157.8 - d= 0,ls=0.0,diis 5 -152.8601127727 -1.09D-10 1.27D-07 1.03D-10 158.2 - - - Total DFT energy = -152.860112772684 - One electron energy = -282.494946863087 - Coulomb energy = 111.695052900484 - Exchange-Corr. energy = -18.599485864084 - Nuclear repulsion energy = 36.539267054003 - - Numeric. integr. density = 19.999999999736 - - Total iterative time = 1.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00485182 y = 0.06124119 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.724462069002 -0.743494467819 0.000000000000 - -0.743494467819 8.245136452862 0.000000000000 - 0.000000000000 0.000000000000 284.573900253037 - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06470203 1.53029235 0.00000000 - 2 H 1.0000 0.81698229 1.89922175 0.00000000 - 3 H 1.0000 0.05533799 0.57366660 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05579396 -1.39461145 0.00000000 - 2 H 1.0000 -0.41135397 -1.73397669 -0.76367226 - 3 H 1.0000 -0.41135397 -1.73397669 0.76367226 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 158.4 - Time prior to 1st pass: 158.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514439 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770655 -8.56D+01 3.16D-06 2.08D-07 158.5 - d= 0,ls=0.0,diis 2 -76.4264770884 -2.29D-08 5.41D-07 2.90D-09 158.6 - d= 0,ls=0.0,diis 3 -76.4264770888 -4.63D-10 1.50D-07 1.57D-10 158.7 - - - Total DFT energy = -76.426477088832 - One electron energy = -123.035505619957 - Coulomb energy = 46.735166851182 - Exchange-Corr. energy = -9.292585809931 - Nuclear repulsion energy = 9.166447489875 - - Numeric. integr. density = 10.000000013635 - - Total iterative time = 0.3s - - - - center of mass - -------------- - x = -0.01634253 y = 2.82968772 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713869349763 -0.875957433048 0.000000000000 - -0.875957433048 2.647524712149 0.000000000000 - 0.000000000000 0.000000000000 6.361394061912 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 158.8 - Time prior to 1st pass: 158.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474175 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919898 -8.56D+01 8.28D-06 2.69D-07 159.2 - d= 0,ls=0.0,diis 2 -76.4265920198 -2.99D-08 8.21D-07 4.41D-09 159.6 - d= 0,ls=0.0,diis 3 -76.4265920204 -6.17D-10 1.75D-07 1.22D-09 159.9 - - - Total DFT energy = -76.426592020385 - One electron energy = -123.037356902510 - Coulomb energy = 46.737268725709 - Exchange-Corr. energy = -9.292951333459 - Nuclear repulsion energy = 9.166447489875 - - Numeric. integr. density = 10.000000014690 - - Total iterative time = 1.2s - - - - center of mass - -------------- - x = -0.01634253 y = 2.82968772 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713869349763 -0.875957433048 0.000000000000 - -0.875957433048 2.647524712149 0.000000000000 - 0.000000000000 0.000000000000 6.361394061912 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 160.1 - Time prior to 1st pass: 160.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265296564 -8.56D+01 1.41D-05 2.25D-06 160.2 - d= 0,ls=0.0,diis 2 -76.4265298884 -2.32D-07 1.72D-06 3.77D-08 160.3 - d= 0,ls=0.0,diis 3 -76.4265298936 -5.21D-09 8.25D-07 1.25D-09 160.4 - d= 0,ls=0.0,diis 4 -76.4265298938 -2.40D-10 3.12D-07 1.53D-10 160.5 - - - Total DFT energy = -76.426529893826 - One electron energy = -123.077927972928 - Coulomb energy = 46.756340958805 - Exchange-Corr. energy = -9.295097145773 - Nuclear repulsion energy = 9.190154266070 - - Numeric. integr. density = 10.000000014545 - - Total iterative time = 0.4s - - - - center of mass - -------------- - x = 0.00663888 y = -2.70720534 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.934059774232 -1.013419279714 0.000000000000 - -1.013419279714 5.592855646070 0.000000000000 - 0.000000000000 0.000000000000 2.131217151474 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 160.6 - Time prior to 1st pass: 160.6 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266398820 -8.56D+01 1.15D-05 2.31D-06 161.0 - d= 0,ls=0.0,diis 2 -76.4266401217 -2.40D-07 4.33D-06 1.22D-07 161.5 - d= 0,ls=0.0,diis 3 -76.4266401227 -9.53D-10 1.49D-06 1.42D-07 161.9 - - - Total DFT energy = -76.426640122699 - One electron energy = -123.080239281181 - Coulomb energy = 46.758976480267 - Exchange-Corr. energy = -9.295531587855 - Nuclear repulsion energy = 9.190154266070 - - Numeric. integr. density = 10.000000015175 - - Total iterative time = 1.3s - - - - center of mass - -------------- - x = 0.00663888 y = -2.70720534 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.934059774232 -1.013419279714 0.000000000000 - -1.013419279714 5.592855646070 0.000000000000 - 0.000000000000 0.000000000000 2.131217151474 - - BSSE error = 0.000114931553 - Supermolecular energy = -152.860112772684 - Corrected energy = -152.859997841131 - - Line search: - step= 0.90 grad=-5.6D-08 hess= 9.0D-08 energy= -152.859998 mode=accept - new step= 0.90 predicted energy= -152.859998 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 5 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06470203 1.53029235 0.00000000 - 2 H 1.0000 0.81698229 1.89922175 0.00000000 - 3 H 1.0000 0.05533799 0.57366660 0.00000000 - 4 O 8.0000 0.05579396 -1.39461145 0.00000000 - 5 H 1.0000 -0.41135397 -1.73397669 -0.76367226 - 6 H 1.0000 -0.41135397 -1.73397669 0.76367226 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5392670540 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0409168040 0.1707975815 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - - BSSE Correction to Energy Gradient - ---------------------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 162.1 - Time prior to 1st pass: 162.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127726 -1.89D+02 5.96D-08 2.40D-11 162.5 - d= 0,ls=0.0,diis 2 -152.8601127727 -5.28D-11 2.01D-08 3.49D-11 162.8 - - - Total DFT energy = -152.860112772693 - One electron energy = -282.494948428297 - Coulomb energy = 111.695054927643 - Exchange-Corr. energy = -18.599486326043 - Nuclear repulsion energy = 36.539267054003 - - Numeric. integr. density = 19.999999999736 - - Total iterative time = 0.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00485182 y = 0.06124119 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.724462069002 -0.743494467819 0.000000000000 - -0.743494467819 8.245136452862 0.000000000000 - 0.000000000000 0.000000000000 284.573900253037 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122269 2.891833 0.000000 0.000019 0.000001 0.000000 - 2 H 1.543873 3.589009 0.000000 0.000001 0.000011 0.000000 - 3 H 0.104574 1.084073 0.000000 -0.000012 0.000088 0.000000 - 4 O 0.105435 -2.635433 0.000000 -0.000000 -0.000049 0.000000 - 5 H -0.777346 -3.276741 -1.443131 -0.000004 -0.000025 0.000011 - 6 H -0.777346 -3.276741 1.443131 -0.000004 -0.000025 -0.000011 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.66 | - ---------------------------------------- - | WALL | 0.01 | 0.66 | - ---------------------------------------- - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06470203 1.53029235 0.00000000 - 2 H 1.0000 0.81698229 1.89922175 0.00000000 - 3 H 1.0000 0.05533799 0.57366660 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05579396 -1.39461145 0.00000000 - 2 H 1.0000 -0.41135397 -1.73397669 -0.76367226 - 3 H 1.0000 -0.41135397 -1.73397669 0.76367226 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 164.5 - Time prior to 1st pass: 164.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770888 -8.56D+01 8.33D-08 7.37D-11 164.6 - d= 0,ls=0.0,diis 2 -76.4264770888 2.67D-12 4.35D-08 1.13D-10 164.7 - - - Total DFT energy = -76.426477088842 - One electron energy = -123.035509120235 - Coulomb energy = 46.735170829418 - Exchange-Corr. energy = -9.292586287900 - Nuclear repulsion energy = 9.166447489875 - - Numeric. integr. density = 10.000000013635 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = -0.01634253 y = 2.82968772 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713869349763 -0.875957433048 0.000000000000 - -0.875957433048 2.647524712149 0.000000000000 - 0.000000000000 0.000000000000 6.361394061912 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122269 2.891833 0.000000 0.000423 0.007885 -0.000000 - 2 H 1.543873 3.589009 0.000000 -0.001009 0.000015 -0.000000 - 3 H 0.104574 1.084073 0.000000 0.000586 -0.007901 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 165.2 - Time prior to 1st pass: 165.2 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265920205 -8.56D+01 1.80D-07 2.87D-10 165.6 - d= 0,ls=0.0,diis 2 -76.4265920205 1.19D-11 7.61D-08 4.61D-10 166.0 - - - Total DFT energy = -76.426592020459 - One electron energy = -123.037333022578 - Coulomb energy = 46.737241568741 - Exchange-Corr. energy = -9.292948056497 - Nuclear repulsion energy = 9.166447489875 - - Numeric. integr. density = 10.000000014690 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = -0.01634253 y = 2.82968772 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713869349763 -0.875957433048 0.000000000000 - -0.875957433048 2.647524712149 0.000000000000 - 0.000000000000 0.000000000000 6.361394061912 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122269 2.891833 0.000000 0.000445 0.007870 -0.000000 - 2 H 1.543873 3.589009 0.000000 -0.001023 0.000022 0.000000 - 3 H 0.104574 1.084073 0.000000 0.000582 -0.007831 -0.000000 - 4 bqO 0.105435 -2.635433 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.777346 -3.276741 -1.443131 0.000000 -0.000004 0.000001 - 6 bqH -0.777346 -3.276741 1.443131 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.92 | - ---------------------------------------- - | WALL | 0.01 | 0.92 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 168.0 - Time prior to 1st pass: 168.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298938 -8.56D+01 9.50D-08 3.33D-11 168.1 - d= 0,ls=0.0,diis 2 -76.4265298938 6.96D-13 3.16D-08 4.95D-11 168.2 - - - Total DFT energy = -76.426529893846 - One electron energy = -123.077923996236 - Coulomb energy = 46.756336422898 - Exchange-Corr. energy = -9.295096586578 - Nuclear repulsion energy = 9.190154266070 - - Numeric. integr. density = 10.000000014545 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = 0.00663888 y = -2.70720534 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.934059774232 -1.013419279714 0.000000000000 - -1.013419279714 5.592855646070 0.000000000000 - 0.000000000000 0.000000000000 2.131217151474 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.105435 -2.635433 0.000000 0.000169 0.000123 0.000000 - 2 H -0.777346 -3.276741 -1.443131 -0.000085 -0.000061 -0.001202 - 3 H -0.777346 -3.276741 1.443131 -0.000085 -0.000061 0.001202 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 168.7 - Time prior to 1st pass: 168.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266401343 -8.56D+01 4.92D-07 7.00D-10 169.1 - d= 0,ls=0.0,diis 2 -76.4266401343 -5.37D-11 1.10D-07 8.02D-10 169.5 - - - Total DFT energy = -76.426640134306 - One electron energy = -123.079514280158 - Coulomb energy = 46.758150784973 - Exchange-Corr. energy = -9.295430905191 - Nuclear repulsion energy = 9.190154266070 - - Numeric. integr. density = 10.000000015174 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = 0.00663888 y = -2.70720534 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.934059774232 -1.013419279714 0.000000000000 - -1.013419279714 5.592855646070 0.000000000000 - 0.000000000000 0.000000000000 2.131217151474 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 bqO -0.122269 2.891833 0.000000 -0.000002 0.000012 0.000000 - 2 bqH 1.543873 3.589009 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.104574 1.084073 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.105435 -2.635433 0.000000 0.000159 0.000122 0.000000 - 5 H -0.777346 -3.276741 -1.443131 -0.000083 -0.000081 -0.001194 - 6 H -0.777346 -3.276741 1.443131 -0.000083 -0.000081 0.001194 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.94 | - ---------------------------------------- - | WALL | 0.01 | 0.94 | - ---------------------------------------- - - - dft BSSE ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122269 2.891833 0.000000 -0.000002 0.000004 0.000000 - 2 H 1.543873 3.589009 0.000000 0.000006 -0.000003 -0.000000 - 3 H 0.104574 1.084073 0.000000 -0.000006 -0.000003 -0.000000 - 4 O 0.105435 -2.635433 0.000000 0.000014 0.000005 0.000000 - 5 H -0.777346 -3.276741 -1.443131 -0.000006 -0.000002 0.000002 - 6 H -0.777346 -3.276741 1.443131 -0.000006 -0.000002 -0.000002 - - - - BSSE error = 0.000114931617 - Supermolecular energy = -152.860112772693 - Corrected energy = -152.859997841076 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -152.85999784 2.2D-08 0.00001 0.00000 0.00049 0.00100 171.3 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96413 0.00000 - 3 Stretch 3 4 1.96828 -0.00000 - 4 Stretch 4 5 0.95739 0.00000 - 5 Stretch 4 6 0.95739 0.00000 - 6 Bend 1 3 4 172.86102 0.00001 - 7 Bend 2 1 3 105.55399 -0.00000 - 8 Bend 3 4 5 110.75404 -0.00000 - 9 Bend 3 4 6 110.75404 -0.00000 - 10 Bend 5 4 6 105.81492 -0.00000 - 11 Torsion 1 3 4 5 58.54106 -0.00000 - 12 Torsion 1 3 4 6 -58.54106 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - Restricting overall step due to uphill motion. alpha= 0.90 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - - BSSE Energy Correction - ---------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 171.5 - Time prior to 1st pass: 171.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126438 -1.89D+02 1.01D-05 1.04D-06 171.9 - d= 0,ls=0.0,diis 2 -152.8601127654 -1.22D-07 1.68D-06 2.76D-08 172.2 - d= 0,ls=0.0,diis 3 -152.8601127668 -1.34D-09 5.40D-07 2.66D-08 172.5 - d= 0,ls=0.0,diis 4 -152.8601127689 -2.14D-09 2.54D-07 4.48D-10 172.9 - d= 0,ls=0.0,diis 5 -152.8601127689 -4.62D-11 6.72D-08 1.95D-11 173.2 - - - Total DFT energy = -152.860112768946 - One electron energy = -282.495285880113 - Coulomb energy = 111.695269908361 - Exchange-Corr. energy = -18.599497911499 - Nuclear repulsion energy = 36.539401114305 - - Numeric. integr. density = 19.999999999692 - - Total iterative time = 1.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00493763 y = 0.06103786 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.721910274480 -0.755533520035 0.000000000000 - -0.755533520035 8.243876604249 0.000000000000 - 0.000000000000 0.000000000000 284.569883625388 - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06469861 1.53013678 0.00000000 - 2 H 1.0000 0.81672639 1.89967017 0.00000000 - 3 H 1.0000 0.05593159 0.57359009 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05568140 -1.39471448 0.00000000 - 2 H 1.0000 -0.41146825 -1.73403334 -0.76368158 - 3 H 1.0000 -0.41146825 -1.73403334 0.76368158 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 173.4 - Time prior to 1st pass: 173.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770052 -8.56D+01 6.26D-06 8.31D-07 173.5 - d= 0,ls=0.0,diis 2 -76.4264770966 -9.14D-08 1.05D-06 1.16D-08 173.6 - d= 0,ls=0.0,diis 3 -76.4264770984 -1.88D-09 2.91D-07 3.31D-10 173.7 - d= 0,ls=0.0,diis 4 -76.4264770985 -5.03D-11 5.79D-08 3.75D-11 173.8 - - - Total DFT energy = -76.426477098500 - One electron energy = -123.035573643687 - Coulomb energy = 46.735196105756 - Exchange-Corr. energy = -9.292588671869 - Nuclear repulsion energy = 9.166489111301 - - Numeric. integr. density = 10.000000013627 - - Total iterative time = 0.4s - - - - center of mass - -------------- - x = -0.01630107 y = 2.82946596 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.715091772806 -0.875432838221 0.000000000000 - -0.875432838221 2.646256889202 0.000000000000 - 0.000000000000 0.000000000000 6.361348662007 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 174.0 - Time prior to 1st pass: 174.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919134 -8.56D+01 6.83D-06 9.48D-07 174.4 - d= 0,ls=0.0,diis 2 -76.4265920122 -9.88D-08 1.74D-06 2.91D-08 174.7 - d= 0,ls=0.0,diis 3 -76.4265920132 -1.01D-09 6.41D-07 3.05D-08 175.1 - d= 0,ls=0.0,diis 4 -76.4265920157 -2.46D-09 1.90D-07 3.16D-10 175.5 - d= 0,ls=0.0,diis 5 -76.4265920157 -3.57D-11 4.10D-08 1.22D-11 175.8 - - - Total DFT energy = -76.426592015695 - One electron energy = -123.037372072157 - Coulomb energy = 46.737237899397 - Exchange-Corr. energy = -9.292946954237 - Nuclear repulsion energy = 9.166489111301 - - Numeric. integr. density = 10.000000014642 - - Total iterative time = 1.9s - - - - center of mass - -------------- - x = -0.01630107 y = 2.82946596 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.715091772806 -0.875432838221 0.000000000000 - -0.875432838221 2.646256889202 0.000000000000 - 0.000000000000 0.000000000000 6.361348662007 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 176.0 - Time prior to 1st pass: 176.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298608 -8.56D+01 7.43D-07 5.56D-09 176.1 - d= 0,ls=0.0,diis 2 -76.4265298614 -5.58D-10 1.20D-07 1.43D-10 176.2 - - - Total DFT energy = -76.426529861376 - One electron energy = -123.078086530053 - Coulomb energy = 46.756439907551 - Exchange-Corr. energy = -9.295108709861 - Nuclear repulsion energy = 9.190225470986 - - Numeric. integr. density = 10.000000014547 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = 0.00642581 y = -2.70739024 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.933961041596 -1.013284495703 0.000000000000 - -1.013284495703 5.592968386525 0.000000000000 - 0.000000000000 0.000000000000 2.131026174780 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 176.3 - Time prior to 1st pass: 176.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266400774 -8.56D+01 6.61D-06 8.89D-08 176.7 - d= 0,ls=0.0,diis 2 -76.4266401032 -2.59D-08 5.33D-07 1.43D-09 177.1 - d= 0,ls=0.0,diis 3 -76.4266401037 -4.57D-10 1.81D-07 1.51D-10 177.4 - - - Total DFT energy = -76.426640103687 - One electron energy = -123.079611173252 - Coulomb energy = 46.758179348126 - Exchange-Corr. energy = -9.295433749546 - Nuclear repulsion energy = 9.190225470986 - - Numeric. integr. density = 10.000000015181 - - Total iterative time = 1.1s - - - - center of mass - -------------- - x = 0.00642581 y = -2.70739024 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.933961041596 -1.013284495703 0.000000000000 - -1.013284495703 5.592968386525 0.000000000000 - 0.000000000000 0.000000000000 2.131026174780 - - BSSE error = 0.000114917196 - Supermolecular energy = -152.860112768946 - Corrected energy = -152.859997851750 - - Line search: - step= 0.90 grad=-1.6D-08 hess= 4.8D-09 energy= -152.859998 mode=accept - new step= 0.90 predicted energy= -152.859998 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 6 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06469861 1.53013678 0.00000000 - 2 H 1.0000 0.81672639 1.89967017 0.00000000 - 3 H 1.0000 0.05593159 0.57359009 0.00000000 - 4 O 8.0000 0.05568140 -1.39471448 0.00000000 - 5 H 1.0000 -0.41146825 -1.73403334 -0.76368158 - 6 H 1.0000 -0.41146825 -1.73403334 0.76368158 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5394011143 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0423605228 0.1673767439 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - - BSSE Correction to Energy Gradient - ---------------------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 177.7 - Time prior to 1st pass: 177.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127689 -1.89D+02 3.74D-08 4.46D-12 178.1 - d= 0,ls=0.0,diis 2 -152.8601127689 -4.77D-11 1.04D-08 6.67D-12 178.5 - - - Total DFT energy = -152.860112768947 - One electron energy = -282.495284659156 - Coulomb energy = 111.695268600512 - Exchange-Corr. energy = -18.599497824608 - Nuclear repulsion energy = 36.539401114305 - - Numeric. integr. density = 19.999999999692 - - Total iterative time = 0.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00493763 y = 0.06103786 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.721910274480 -0.755533520035 0.000000000000 - -0.755533520035 8.243876604249 0.000000000000 - 0.000000000000 0.000000000000 284.569883625388 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122263 2.891539 0.000000 0.000022 -0.000004 0.000000 - 2 H 1.543389 3.589856 0.000000 -0.000004 0.000012 0.000000 - 3 H 0.105695 1.083928 0.000000 -0.000006 0.000093 0.000000 - 4 O 0.105223 -2.635628 0.000000 -0.000017 -0.000055 0.000000 - 5 H -0.777562 -3.276848 -1.443149 0.000003 -0.000023 0.000014 - 6 H -0.777562 -3.276848 1.443149 0.000003 -0.000023 -0.000014 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.65 | - ---------------------------------------- - | WALL | 0.01 | 0.65 | - ---------------------------------------- - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06469861 1.53013678 0.00000000 - 2 H 1.0000 0.81672639 1.89967017 0.00000000 - 3 H 1.0000 0.05593159 0.57359009 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05568140 -1.39471448 0.00000000 - 2 H 1.0000 -0.41146825 -1.73403334 -0.76368158 - 3 H 1.0000 -0.41146825 -1.73403334 0.76368158 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 180.2 - Time prior to 1st pass: 180.2 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770985 -8.56D+01 1.79D-08 3.26D-12 180.3 - d= 0,ls=0.0,diis 2 -76.4264770985 2.84D-13 9.19D-09 5.09D-12 180.4 - - - Total DFT energy = -76.426477098503 - One electron energy = -123.035574295774 - Coulomb energy = 46.735196839520 - Exchange-Corr. energy = -9.292588753551 - Nuclear repulsion energy = 9.166489111301 - - Numeric. integr. density = 10.000000013627 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = -0.01630107 y = 2.82946596 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.715091772806 -0.875432838221 0.000000000000 - -0.875432838221 2.646256889202 0.000000000000 - 0.000000000000 0.000000000000 6.361348662007 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122263 2.891539 0.000000 0.000430 0.007880 -0.000000 - 2 H 1.543389 3.589856 0.000000 -0.001015 0.000018 -0.000000 - 3 H 0.105695 1.083928 0.000000 0.000585 -0.007898 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 181.0 - Time prior to 1st pass: 181.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265920157 -8.56D+01 1.00D-08 7.73D-14 181.4 - d= 0,ls=0.0,diis 2 -76.4265920157 2.84D-14 2.80D-09 7.78D-15 181.8 - - - Total DFT energy = -76.426592015696 - One electron energy = -123.037370907414 - Coulomb energy = 46.737236555452 - Exchange-Corr. energy = -9.292946775035 - Nuclear repulsion energy = 9.166489111301 - - Numeric. integr. density = 10.000000014642 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = -0.01630107 y = 2.82946596 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.715091772806 -0.875432838221 0.000000000000 - -0.875432838221 2.646256889202 0.000000000000 - 0.000000000000 0.000000000000 6.361348662007 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122263 2.891539 0.000000 0.000453 0.007865 -0.000000 - 2 H 1.543389 3.589856 0.000000 -0.001030 0.000025 0.000000 - 3 H 0.105695 1.083928 0.000000 0.000581 -0.007828 -0.000000 - 4 bqO 0.105223 -2.635628 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.777562 -3.276848 -1.443149 0.000000 -0.000004 0.000001 - 6 bqH -0.777562 -3.276848 1.443149 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.92 | - ---------------------------------------- - | WALL | 0.01 | 0.92 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 183.7 - Time prior to 1st pass: 183.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298614 -8.56D+01 1.03D-07 9.95D-11 183.8 - d= 0,ls=0.0,diis 2 -76.4265298614 4.85D-12 5.04D-08 1.59D-10 183.9 - - - Total DFT energy = -76.426529861381 - One electron energy = -123.078097152138 - Coulomb energy = 46.756451880115 - Exchange-Corr. energy = -9.295110060344 - Nuclear repulsion energy = 9.190225470986 - - Numeric. integr. density = 10.000000014547 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = 0.00642581 y = -2.70739024 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.933961041596 -1.013284495703 0.000000000000 - -1.013284495703 5.592968386525 0.000000000000 - 0.000000000000 0.000000000000 2.131026174780 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.105223 -2.635628 0.000000 0.000157 0.000114 0.000000 - 2 H -0.777562 -3.276848 -1.443149 -0.000078 -0.000057 -0.001199 - 3 H -0.777562 -3.276848 1.443149 -0.000078 -0.000057 0.001199 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 184.5 - Time prior to 1st pass: 184.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266401037 -8.56D+01 8.27D-08 1.01D-10 184.9 - d= 0,ls=0.0,diis 2 -76.4266401037 3.94D-12 5.50D-08 1.60D-10 185.2 - - - Total DFT energy = -76.426640103694 - One electron energy = -123.079615809960 - Coulomb energy = 46.758184642808 - Exchange-Corr. energy = -9.295434407529 - Nuclear repulsion energy = 9.190225470986 - - Numeric. integr. density = 10.000000015181 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = 0.00642581 y = -2.70739024 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.933961041596 -1.013284495703 0.000000000000 - -1.013284495703 5.592968386525 0.000000000000 - 0.000000000000 0.000000000000 2.131026174780 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 bqO -0.122263 2.891539 0.000000 -0.000002 0.000012 0.000000 - 2 bqH 1.543389 3.589856 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.105695 1.083928 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.105223 -2.635628 0.000000 0.000147 0.000112 0.000000 - 5 H -0.777562 -3.276848 -1.443149 -0.000076 -0.000076 -0.001191 - 6 H -0.777562 -3.276848 1.443149 -0.000076 -0.000076 0.001191 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.93 | - ---------------------------------------- - | WALL | 0.01 | 0.93 | - ---------------------------------------- - - - dft BSSE ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122263 2.891539 0.000000 0.000002 -0.000000 0.000000 - 2 H 1.543389 3.589856 0.000000 -0.000000 -0.000003 -0.000000 - 3 H 0.105695 1.083928 0.000000 -0.000001 0.000002 -0.000000 - 4 O 0.105223 -2.635628 0.000000 -0.000002 -0.000000 0.000000 - 5 H -0.777562 -3.276848 -1.443149 0.000001 0.000001 0.000005 - 6 H -0.777562 -3.276848 1.443149 0.000001 0.000001 -0.000005 - - - - BSSE error = 0.000114917193 - Supermolecular energy = -152.860112768947 - Corrected energy = -152.859997851754 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -152.85999785 -1.1D-08 0.00000 0.00000 0.00037 0.00112 187.1 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 -0.00000 - 2 Stretch 1 3 0.96412 -0.00000 - 3 Stretch 3 4 1.96830 -0.00000 - 4 Stretch 4 5 0.95738 -0.00000 - 5 Stretch 4 6 0.95738 -0.00000 - 6 Bend 1 3 4 172.80508 0.00000 - 7 Bend 2 1 3 105.55801 -0.00000 - 8 Bend 3 4 5 110.76198 0.00000 - 9 Bend 3 4 6 110.76198 0.00000 - 10 Bend 5 4 6 105.81806 -0.00000 - 11 Torsion 1 3 4 5 58.54792 -0.00000 - 12 Torsion 1 3 4 6 -58.54792 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - - BSSE Energy Correction - ---------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 187.3 - Time prior to 1st pass: 187.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127170 -1.89D+02 5.78D-06 5.76D-07 187.7 - d= 0,ls=0.0,diis 2 -152.8601127812 -6.42D-08 1.64D-06 2.32D-08 188.0 - d= 0,ls=0.0,diis 3 -152.8601127816 -3.65D-10 5.35D-07 2.64D-08 188.3 - - - Total DFT energy = -152.860112781559 - One electron energy = -282.495337939646 - Coulomb energy = 111.695301085315 - Exchange-Corr. energy = -18.599491794326 - Nuclear repulsion energy = 36.539415867098 - - Numeric. integr. density = 19.999999999763 + Numeric. integr. density = 19.999999998585 Total iterative time = 1.0s @@ -130544,3047 +87508,22 @@ task dft optimize center of mass -------------- - x = -0.00490024 y = 0.06080799 z = 0.00000000 + x = -0.00301077 y = 0.05492990 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.718130886722 -0.748726815234 0.000000000000 - -0.748726815234 8.244346722134 0.000000000000 - 0.000000000000 0.000000000000 284.566389985254 - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472286 1.52998354 0.00000000 - 2 H 1.0000 0.81655604 1.89987087 0.00000000 - 3 H 1.0000 0.05625647 0.57347783 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05575321 -1.39485361 0.00000000 - 2 H 1.0000 -0.41156929 -1.73393138 -0.76368997 - 3 H 1.0000 -0.41156929 -1.73393138 0.76368997 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 188.5 - Time prior to 1st pass: 188.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264769972 -8.56D+01 3.66D-06 2.85D-07 188.6 - d= 0,ls=0.0,diis 2 -76.4264770286 -3.14D-08 6.20D-07 4.00D-09 188.7 - d= 0,ls=0.0,diis 3 -76.4264770293 -6.41D-10 1.76D-07 1.89D-10 188.9 - - - Total DFT energy = -76.426477029260 - One electron energy = -123.035539908114 - Coulomb energy = 46.735191422162 - Exchange-Corr. energy = -9.292587779708 - Nuclear repulsion energy = 9.166459236400 - - Numeric. integr. density = 10.000000013629 - - Total iterative time = 0.3s - - - - center of mass - -------------- - x = -0.01632542 y = 2.82921814 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.715844914642 -0.875121365307 0.000000000000 - -0.875121365307 2.645551599004 0.000000000000 - 0.000000000000 0.000000000000 6.361396513647 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 189.0 - Time prior to 1st pass: 189.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919061 -8.56D+01 3.62D-06 3.32D-07 189.4 - d= 0,ls=0.0,diis 2 -76.4265919401 -3.40D-08 1.18D-06 1.34D-08 189.8 - d= 0,ls=0.0,diis 3 -76.4265919402 -1.57D-10 4.52D-07 1.61D-08 190.2 - - - Total DFT energy = -76.426591940248 - One electron energy = -123.037584883793 - Coulomb energy = 46.737514010626 - Exchange-Corr. energy = -9.292980303482 - Nuclear repulsion energy = 9.166459236400 - - Numeric. integr. density = 10.000000014655 - - Total iterative time = 1.2s - - - - center of mass - -------------- - x = -0.01632542 y = 2.82921814 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.715844914642 -0.875121365307 0.000000000000 - -0.875121365307 2.645551599004 0.000000000000 - 0.000000000000 0.000000000000 6.361396513647 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 190.3 - Time prior to 1st pass: 190.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298005 -8.56D+01 4.42D-06 2.22D-07 190.4 - d= 0,ls=0.0,diis 2 -76.4265298234 -2.29D-08 5.47D-07 3.76D-09 190.5 - d= 0,ls=0.0,diis 3 -76.4265298239 -5.09D-10 2.59D-07 2.26D-10 190.6 - - - Total DFT energy = -76.426529823908 - One electron energy = -123.077995924415 - Coulomb energy = 46.756400093976 - Exchange-Corr. energy = -9.295103672309 - Nuclear repulsion energy = 9.190169678839 - - Numeric. integr. density = 10.000000014546 - - Total iterative time = 0.3s - - - - center of mass - -------------- - x = 0.00652495 y = -2.70760217 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.933007707134 -1.012939203605 0.000000000000 - -1.012939203605 5.594093109887 0.000000000000 - 0.000000000000 0.000000000000 2.131013193420 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 190.8 - Time prior to 1st pass: 190.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266400526 -8.56D+01 4.11D-06 2.46D-07 191.2 - d= 0,ls=0.0,diis 2 -76.4266400841 -3.15D-08 1.18D-06 8.40D-09 191.6 - d= 0,ls=0.0,diis 3 -76.4266400846 -4.31D-10 3.63D-07 7.60D-09 192.0 - - - Total DFT energy = -76.426640084567 - One electron energy = -123.079313596405 - Coulomb energy = 46.757903957732 - Exchange-Corr. energy = -9.295400124732 - Nuclear repulsion energy = 9.190169678839 - - Numeric. integr. density = 10.000000015178 - - Total iterative time = 1.2s - - - - center of mass - -------------- - x = 0.00652495 y = -2.70760217 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.933007707134 -1.012939203605 0.000000000000 - -1.012939203605 5.594093109887 0.000000000000 - 0.000000000000 0.000000000000 2.131013193420 - - BSSE error = 0.000114910988 - Supermolecular energy = -152.860112781559 - Corrected energy = -152.859997870571 - + 282.212786875789 -0.222253559833 0.000000000000 + -0.222253559833 8.270188934210 0.000000000000 + 0.000000000000 0.000000000000 282.085772173395 Line search: - step= 1.00 grad=-2.2D-09 hess=-1.7D-08 energy= -152.859998 mode=accept - new step= 1.00 predicted energy= -152.859998 + step= 1.00 grad=-3.0D-09 hess=-2.9D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- - Step 7 + Step 21 -------- @@ -133595,12 +87534,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472286 1.52998354 0.00000000 - 2 H 1.0000 0.81655604 1.89987087 0.00000000 - 3 H 1.0000 0.05625647 0.57347783 0.00000000 - 4 O 8.0000 0.05575321 -1.39485361 0.00000000 - 5 H 1.0000 -0.41156929 -1.73393138 -0.76368997 - 6 H 1.0000 -0.41156929 -1.73393138 0.76368997 + 1 O 8.0000 -0.06667248 1.51986853 0.00000000 + 2 H 1.0000 0.81188094 1.89613411 0.00000000 + 3 H 1.0000 0.06081604 0.56394416 0.00000000 + 4 O 8.0000 0.06010598 -1.39221474 0.00000000 + 5 H 1.0000 -0.41271310 -1.72355809 -0.76374072 + 6 H 1.0000 -0.41271310 -1.72355809 0.76374072 Atomic Mass ----------- @@ -133609,13 +87548,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.5394158671 + Effective nuclear repulsion energy (a.u.) 36.6228051129 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0417313545 0.1635092783 0.0000000000 + -0.0099423564 0.0646143595 0.0000000000 Symmetry information -------------------- @@ -133630,12 +87569,6 @@ task dft optimize 1 2 3 4 5 - - BSSE Correction to Energy Gradient - ---------------------------------- - - - NWChem DFT Module ----------------- @@ -133755,12 +87688,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133833,174 +87760,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134073,6 +87832,60 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134129,12 +87942,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -134151,6 +87958,24 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134199,6 +88024,524 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134238,13 +88581,13 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -134257,153 +88600,106 @@ task dft optimize Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" ---------------- ------------------------------ ------ --------------------- bqH aug-pc-2 9 23 4s3p2d + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" bqO aug-pc-2 14 46 5s4p3d2f O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d + input line that generated warning: + input line that generated warning: Symmetry analysis of basis -------------------------- a' 115 a" 69 - Caching 1-el integrals + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + The DFT is already converged - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : + + + Total DFT energy = -152.860113217373 - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + - Numbering of irreducible representations: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" - 1 a' 2 a" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + - Orbital symmetries: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + - Time after variat. SCF: 192.3 - Time prior to 1st pass: 192.3 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + input line that generated warning: - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127837 -1.89D+02 2.38D-07 2.61D-10 192.6 - d= 0,ls=0.0,diis 2 -152.8601127837 -1.44D-11 5.57D-08 3.60D-10 192.9 - - - Total DFT energy = -152.860112783717 - One electron energy = -282.495335753165 - Coulomb energy = 111.695297043622 - Exchange-Corr. energy = -18.599489941272 - Nuclear repulsion energy = 36.539415867098 - - Numeric. integr. density = 19.999999999763 - - Total iterative time = 0.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00490024 y = 0.06080799 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.718130886722 -0.748726815234 0.000000000000 - -0.748726815234 8.244346722134 0.000000000000 - 0.000000000000 0.000000000000 284.566389985254 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -134495,12 +88791,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134537,132 +88827,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134699,12 +88863,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134723,144 +88881,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134939,6 +88959,48 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134987,6 +89049,482 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -135015,58 +89553,6 @@ task dft optimize Beta electrons : 10 Charge : 0 Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -135080,6 +89566,174 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + input line that generated warning: + input line that generated warning: + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + NWChem DFT Gradient Module -------------------------- @@ -135089,6 +89743,20 @@ task dft optimize charge = 0.00 wavefunction = closed shell + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Using symmetry @@ -135096,5878 +89764,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122308 2.891250 0.000000 0.000020 -0.000003 0.000000 - 2 H 1.543067 3.590235 0.000000 -0.000002 0.000014 0.000000 - 3 H 0.106309 1.083716 0.000000 -0.000005 0.000091 0.000000 - 4 O 0.105358 -2.635891 0.000000 -0.000014 -0.000054 0.000000 - 5 H -0.777753 -3.276655 -1.443165 0.000001 -0.000024 0.000008 - 6 H -0.777753 -3.276655 1.443165 0.000001 -0.000024 -0.000008 + 1 O -0.125993 2.872135 0.000000 0.000003 -0.000015 0.000000 + 2 H 1.534233 3.583174 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.114926 1.065700 0.000000 -0.000001 0.000017 0.000000 + 4 O 0.113584 -2.630904 0.000000 -0.000001 -0.000016 0.000000 + 5 H -0.779915 -3.257053 -1.443261 0.000000 0.000007 -0.000004 + 6 H -0.779915 -3.257053 1.443261 0.000000 0.000007 0.000004 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 0.48 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 0.48 | ---------------------------------------- - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472286 1.52998354 0.00000000 - 2 H 1.0000 0.81655604 1.89987087 0.00000000 - 3 H 1.0000 0.05625647 0.57347783 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05575321 -1.39485361 0.00000000 - 2 H 1.0000 -0.41156929 -1.73393138 -0.76368997 - 3 H 1.0000 -0.41156929 -1.73393138 0.76368997 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 194.6 - Time prior to 1st pass: 194.6 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770293 -8.56D+01 8.48D-08 7.96D-11 194.7 - d= 0,ls=0.0,diis 2 -76.4264770293 2.96D-12 4.50D-08 1.17D-10 194.8 - - - Total DFT energy = -76.426477029275 - One electron energy = -123.035543931460 - Coulomb energy = 46.735196000992 - Exchange-Corr. energy = -9.292588335207 - Nuclear repulsion energy = 9.166459236400 - - Numeric. integr. density = 10.000000013629 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = -0.01632542 y = 2.82921814 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.715844914642 -0.875121365307 0.000000000000 - -0.875121365307 2.645551599004 0.000000000000 - 0.000000000000 0.000000000000 6.361396513647 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122308 2.891250 0.000000 0.000428 0.007880 -0.000000 - 2 H 1.543067 3.590235 0.000000 -0.001013 0.000022 -0.000000 - 3 H 0.106309 1.083716 0.000000 0.000585 -0.007903 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 195.4 - Time prior to 1st pass: 195.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919416 -8.56D+01 1.30D-07 7.29D-11 195.8 - d= 0,ls=0.0,diis 2 -76.4265919416 -2.27D-12 3.36D-08 8.64D-11 196.2 - - - Total DFT energy = -76.426591941554 - One electron energy = -123.037341766944 - Coulomb energy = 46.737237139986 - Exchange-Corr. energy = -9.292946550996 - Nuclear repulsion energy = 9.166459236400 - - Numeric. integr. density = 10.000000014655 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = -0.01632542 y = 2.82921814 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.715844914642 -0.875121365307 0.000000000000 - -0.875121365307 2.645551599004 0.000000000000 - 0.000000000000 0.000000000000 6.361396513647 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122308 2.891250 0.000000 0.000450 0.007865 -0.000000 - 2 H 1.543067 3.590235 0.000000 -0.001028 0.000029 0.000000 - 3 H 0.106309 1.083716 0.000000 0.000581 -0.007832 -0.000000 - 4 bqO 0.105358 -2.635891 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.777753 -3.276655 -1.443165 0.000000 -0.000004 0.000001 - 6 bqH -0.777753 -3.276655 1.443165 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.92 | - ---------------------------------------- - | WALL | 0.01 | 0.92 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 198.1 - Time prior to 1st pass: 198.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298239 -8.56D+01 1.29D-07 1.02D-10 198.2 - d= 0,ls=0.0,diis 2 -76.4265298239 3.10D-12 5.30D-08 1.50D-10 198.3 - - - Total DFT energy = -76.426529823930 - One electron energy = -123.077999783736 - Coulomb energy = 46.756404481786 - Exchange-Corr. energy = -9.295104200818 - Nuclear repulsion energy = 9.190169678839 - - Numeric. integr. density = 10.000000014546 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = 0.00652495 y = -2.70760217 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.933007707134 -1.012939203605 0.000000000000 - -1.012939203605 5.594093109887 0.000000000000 - 0.000000000000 0.000000000000 2.131013193420 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.105358 -2.635891 0.000000 0.000161 0.000117 0.000000 - 2 H -0.777753 -3.276655 -1.443165 -0.000081 -0.000058 -0.001205 - 3 H -0.777753 -3.276655 1.443165 -0.000081 -0.000058 0.001205 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 198.9 - Time prior to 1st pass: 198.9 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266400852 -8.56D+01 2.11D-07 1.76D-10 199.3 - d= 0,ls=0.0,diis 2 -76.4266400852 -1.39D-12 5.61D-08 2.47D-10 199.7 - - - Total DFT energy = -76.426640085186 - One electron energy = -123.079461177105 - Coulomb energy = 46.758072045852 - Exchange-Corr. energy = -9.295420632771 - Nuclear repulsion energy = 9.190169678839 - - Numeric. integr. density = 10.000000015178 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = 0.00652495 y = -2.70760217 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.933007707134 -1.012939203605 0.000000000000 - -1.012939203605 5.594093109887 0.000000000000 - 0.000000000000 0.000000000000 2.131013193420 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 bqO -0.122308 2.891250 0.000000 -0.000002 0.000012 0.000000 - 2 bqH 1.543067 3.590235 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.106309 1.083716 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.105358 -2.635891 0.000000 0.000151 0.000115 0.000000 - 5 H -0.777753 -3.276655 -1.443165 -0.000079 -0.000078 -0.001197 - 6 H -0.777753 -3.276655 1.443165 -0.000079 -0.000078 0.001197 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.94 | - ---------------------------------------- - | WALL | 0.01 | 0.94 | - ---------------------------------------- - - - dft BSSE ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122308 2.891250 0.000000 -0.000001 0.000000 0.000000 - 2 H 1.543067 3.590235 0.000000 0.000002 0.000000 -0.000000 - 3 H 0.106309 1.083716 0.000000 0.000001 -0.000001 -0.000000 - 4 O 0.105358 -2.635891 0.000000 0.000000 0.000001 0.000000 - 5 H -0.777753 -3.276655 -1.443165 -0.000001 -0.000000 -0.000001 - 6 H -0.777753 -3.276655 1.443165 -0.000001 -0.000000 0.000001 - - - - BSSE error = 0.000114912279 - Supermolecular energy = -152.860112783717 - Corrected energy = -152.859997871438 - no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -152.85999787 -2.0D-08 0.00000 0.00000 0.00023 0.00061 201.6 +@ 21 -152.86011322 -3.3D-09 0.00001 0.00000 0.00007 0.00016 64.6 ok ok @@ -140979,30 +89794,24 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96413 0.00000 - 3 Stretch 3 4 1.96833 -0.00000 - 4 Stretch 4 5 0.95739 0.00000 - 5 Stretch 4 6 0.95739 0.00000 - 6 Bend 1 3 4 172.77683 -0.00000 - 7 Bend 2 1 3 105.56008 -0.00000 - 8 Bend 3 4 5 110.75027 0.00000 - 9 Bend 3 4 6 110.75027 0.00000 - 10 Bend 5 4 6 105.81884 0.00000 - 11 Torsion 1 3 4 5 58.54114 0.00000 - 12 Torsion 1 3 4 6 -58.54114 -0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95616 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.38268 -0.00000 + 7 Bend 2 1 3 105.58789 0.00000 + 8 Bend 3 4 5 110.25873 -0.00001 + 9 Bend 3 4 6 110.25873 -0.00001 + 10 Bend 5 4 6 105.82397 0.00000 + 11 Torsion 1 3 4 5 58.24557 -0.00000 + 12 Torsion 1 3 4 6 -58.24557 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 - - BSSE Energy Correction - ---------------------- - - - NWChem DFT Module ----------------- @@ -141200,6 +90009,404 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -141631,13 +90838,47 @@ task dft optimize H aug-pc-2 9 23 4s3p2d + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Symmetry analysis of basis -------------------------- a' 115 a" 69 + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" Caching 1-el integrals + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + General Information ------------------- @@ -141660,7 +90901,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -141673,7 +90914,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -141723,33 +90964,34 @@ task dft optimize 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - Time after variat. SCF: 201.8 - Time prior to 1st pass: 201.8 + Time after variat. SCF: 64.8 + Time prior to 1st pass: 64.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 4 Max. recs in file = 11646559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127853 -1.89D+02 5.56D-07 8.32D-09 202.1 - d= 0,ls=0.0,diis 2 -152.8601127862 -8.80D-10 2.74D-07 4.50D-10 202.5 + d= 0,ls=0.0,diis 1 -152.8601132141 -1.89D+02 1.63D-06 5.61D-08 65.1 + d= 0,ls=0.0,diis 2 -152.8601132203 -6.19D-09 5.63D-07 2.15D-09 65.4 + d= 0,ls=0.0,diis 3 -152.8601132203 -5.71D-11 1.75D-07 2.21D-09 65.7 - Total DFT energy = -152.860112786164 - One electron energy = -282.495419668796 - Coulomb energy = 111.695351403334 - Exchange-Corr. energy = -18.599497585675 - Nuclear repulsion energy = 36.539453064973 + Total DFT energy = -152.860113220341 + One electron energy = -282.661313684364 + Coulomb energy = 111.778271053502 + Exchange-Corr. energy = -18.599830945697 + Nuclear repulsion energy = 36.622760356218 - Numeric. integr. density = 19.999999999784 + Numeric. integr. density = 19.999999998601 - Total iterative time = 0.7s + Total iterative time = 1.0s @@ -141764,3043 +91006,22 @@ task dft optimize center of mass -------------- - x = -0.00488645 y = 0.06078010 z = 0.00000000 + x = -0.00303185 y = 0.05500549 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.718119295701 -0.746623564143 0.000000000000 - -0.746623564143 8.244471344165 0.000000000000 - 0.000000000000 0.000000000000 284.566569842715 - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472681 1.52996812 0.00000000 - 2 H 1.0000 0.81654298 1.89987218 0.00000000 - 3 H 1.0000 0.05627146 0.57346634 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05577470 -1.39487366 0.00000000 - 2 H 1.0000 -0.41157903 -1.73390855 -0.76368693 - 3 H 1.0000 -0.41157903 -1.73390855 0.76368693 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 202.6 - Time prior to 1st pass: 202.6 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770487 -8.56D+01 1.96D-07 8.02D-10 202.8 - d= 0,ls=0.0,diis 2 -76.4264770488 -8.75D-11 4.25D-08 1.75D-11 202.9 - - - Total DFT energy = -76.426477048805 - One electron energy = -123.035555656408 - Coulomb energy = 46.735190564669 - Exchange-Corr. energy = -9.292587671810 - Nuclear repulsion energy = 9.166475714743 - - Numeric. integr. density = 10.000000013629 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = -0.01633186 y = 2.82919118 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.715867260857 -0.875095778867 0.000000000000 - -0.875095778867 2.645506382773 0.000000000000 - 0.000000000000 0.000000000000 6.361373643631 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 203.0 - Time prior to 1st pass: 203.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919605 -8.56D+01 2.93D-07 1.06D-09 203.4 - d= 0,ls=0.0,diis 2 -76.4265919606 -1.08D-10 5.40D-08 2.34D-11 203.8 - - - Total DFT energy = -76.426591960568 - One electron energy = -123.037345289242 - Coulomb energy = 46.737222390300 - Exchange-Corr. energy = -9.292944776369 - Nuclear repulsion energy = 9.166475714743 - - Numeric. integr. density = 10.000000014643 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = -0.01633186 y = 2.82919118 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.715867260857 -0.875095778867 0.000000000000 - -0.875095778867 2.645506382773 0.000000000000 - 0.000000000000 0.000000000000 6.361373643631 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 203.9 - Time prior to 1st pass: 203.9 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298369 -8.56D+01 8.01D-07 7.16D-09 204.0 - d= 0,ls=0.0,diis 2 -76.4265298377 -7.39D-10 1.07D-07 1.33D-10 204.1 - - - Total DFT energy = -76.426529837685 - One electron energy = -123.078021920066 - Coulomb energy = 46.756403245618 - Exchange-Corr. energy = -9.295104076486 - Nuclear repulsion energy = 9.190192913249 - - Numeric. integr. density = 10.000000014548 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = 0.00655896 y = -2.70763099 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.932788418146 -1.012878788605 0.000000000000 - -1.012878788605 5.594246286259 0.000000000000 - 0.000000000000 0.000000000000 2.131013907254 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 204.2 - Time prior to 1st pass: 204.2 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266401013 -8.56D+01 5.45D-07 7.34D-09 204.6 - d= 0,ls=0.0,diis 2 -76.4266401020 -7.71D-10 2.58D-07 4.00D-10 205.0 - - - Total DFT energy = -76.426640102023 - One electron energy = -123.079568099620 - Coulomb energy = 46.758167310584 - Exchange-Corr. energy = -9.295432226235 - Nuclear repulsion energy = 9.190192913249 - - Numeric. integr. density = 10.000000015179 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = 0.00655896 y = -2.70763099 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.932788418146 -1.012878788605 0.000000000000 - -1.012878788605 5.594246286259 0.000000000000 - 0.000000000000 0.000000000000 2.131013907254 - - BSSE error = 0.000114911762 - Supermolecular energy = -152.860112786164 - Corrected energy = -152.859997874402 - + 282.214273841361 -0.225939626654 0.000000000000 + -0.225939626654 8.269917804406 0.000000000000 + 0.000000000000 0.000000000000 282.086992524873 Line search: - step= 1.00 grad=-6.5D-11 hess=-2.9D-09 energy= -152.859998 mode=accept - new step= 1.00 predicted energy= -152.859998 + step= 1.00 grad=-2.7D-09 hess=-2.9D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- - Step 8 + Step 22 -------- @@ -144811,12 +91032,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472681 1.52996812 0.00000000 - 2 H 1.0000 0.81654298 1.89987218 0.00000000 - 3 H 1.0000 0.05627146 0.57346634 0.00000000 - 4 O 8.0000 0.05577470 -1.39487366 0.00000000 - 5 H 1.0000 -0.41157903 -1.73390855 -0.76368693 - 6 H 1.0000 -0.41157903 -1.73390855 0.76368693 + 1 O 8.0000 -0.06666232 1.51991742 0.00000000 + 2 H 1.0000 0.81192818 1.89609676 0.00000000 + 3 H 1.0000 0.06073686 0.56398027 0.00000000 + 4 O 8.0000 0.06006900 -1.39216749 0.00000000 + 5 H 1.0000 -0.41268373 -1.72360554 -0.76374052 + 6 H 1.0000 -0.41268373 -1.72360554 0.76374052 Atomic Mass ----------- @@ -144825,13 +91046,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.5394530650 + Effective nuclear repulsion energy (a.u.) 36.6227603562 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0414993821 0.1630400080 0.0000000000 + -0.0102969968 0.0658859837 0.0000000000 Symmetry information -------------------- @@ -144846,12 +91067,6 @@ task dft optimize 1 2 3 4 5 - - BSSE Correction to Energy Gradient - ---------------------------------- - - - NWChem DFT Module ----------------- @@ -145019,6 +91234,36 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145055,6 +91300,25 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145125,30 +91389,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -145247,42 +91487,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145322,63 +91526,16 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145403,30 +91560,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145469,26 +91602,1588 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- + input line that generated warning: + input line that generated warning: bqH aug-pc-2 9 23 4s3p2d bqO aug-pc-2 14 46 5s4p3d2f + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 O aug-pc-2 14 46 5s4p3d2f H aug-pc-2 9 23 4s3p2d + + Symmetry analysis of basis + + -------------------------- a' 115 a" 69 - Caching 1-el integrals + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + The DFT is already converged + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + Total DFT energy = -152.860113220341 + + input line that generated warning: + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 General Information + + ------------------- SCF calculation type: DFT Wavefunction type: closed shell. @@ -145509,7 +93204,7 @@ task dft optimize XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 @@ -145522,752 +93217,7 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 205.3 - Time prior to 1st pass: 205.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127861 -1.89D+02 2.03D-07 5.13D-10 205.6 - d= 0,ls=0.0,diis 2 -152.8601127861 -2.33D-12 1.24D-07 8.53D-10 206.0 - - - Total DFT energy = -152.860112786142 - One electron energy = -282.495438171807 - Coulomb energy = 111.695372226400 - Exchange-Corr. energy = -18.599499905708 - Nuclear repulsion energy = 36.539453064973 - - Numeric. integr. density = 19.999999999784 - - Total iterative time = 0.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00488645 y = 0.06078010 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.718119295701 -0.746623564143 0.000000000000 - -0.746623564143 8.244471344165 0.000000000000 - 0.000000000000 0.000000000000 284.566569842715 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 @@ -146312,5878 +93262,48997 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122316 2.891221 0.000000 0.000022 -0.000004 0.000000 - 2 H 1.543042 3.590238 0.000000 -0.000004 0.000013 0.000000 - 3 H 0.106338 1.083694 0.000000 -0.000005 0.000092 0.000000 - 4 O 0.105399 -2.635929 0.000000 -0.000016 -0.000056 0.000000 - 5 H -0.777772 -3.276612 -1.443159 0.000002 -0.000023 0.000010 - 6 H -0.777772 -3.276612 1.443159 0.000002 -0.000023 -0.000010 + 1 O -0.125974 2.872227 0.000000 0.000003 -0.000014 0.000000 + 2 H 1.534322 3.583103 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.114776 1.065768 0.000000 -0.000001 0.000016 0.000000 + 4 O 0.113514 -2.630815 0.000000 -0.000000 -0.000015 0.000000 + 5 H -0.779859 -3.257142 -1.443260 -0.000000 0.000006 -0.000003 + 6 H -0.779859 -3.257142 1.443260 -0.000000 0.000006 0.000003 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 0.48 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 0.48 | ---------------------------------------- - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472681 1.52996812 0.00000000 - 2 H 1.0000 0.81654298 1.89987218 0.00000000 - 3 H 1.0000 0.05627146 0.57346634 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05577470 -1.39487366 0.00000000 - 2 H 1.0000 -0.41157903 -1.73390855 -0.76368693 - 3 H 1.0000 -0.41157903 -1.73390855 0.76368693 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 207.7 - Time prior to 1st pass: 207.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770488 -8.56D+01 3.33D-08 1.22D-11 207.8 - d= 0,ls=0.0,diis 2 -76.4264770488 1.02D-12 1.79D-08 1.96D-11 207.9 - - - Total DFT energy = -76.426477048806 - One electron energy = -123.035559773527 - Coulomb energy = 46.735195242274 - Exchange-Corr. energy = -9.292588232297 - Nuclear repulsion energy = 9.166475714743 - - Numeric. integr. density = 10.000000013629 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = -0.01633186 y = 2.82919118 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.715867260857 -0.875095778867 0.000000000000 - -0.875095778867 2.645506382773 0.000000000000 - 0.000000000000 0.000000000000 6.361373643631 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122316 2.891221 0.000000 0.000430 0.007880 -0.000000 - 2 H 1.543042 3.590238 0.000000 -0.001015 0.000021 -0.000000 - 3 H 0.106338 1.083694 0.000000 0.000585 -0.007901 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 208.4 - Time prior to 1st pass: 208.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919606 -8.56D+01 3.62D-08 2.20D-11 208.8 - d= 0,ls=0.0,diis 2 -76.4265919606 1.08D-12 2.24D-08 3.61D-11 209.3 - - - Total DFT energy = -76.426591960568 - One electron energy = -123.037339412563 - Coulomb energy = 46.737215652252 - Exchange-Corr. energy = -9.292943915000 - Nuclear repulsion energy = 9.166475714743 - - Numeric. integr. density = 10.000000014643 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = -0.01633186 y = 2.82919118 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.715867260857 -0.875095778867 0.000000000000 - -0.875095778867 2.645506382773 0.000000000000 - 0.000000000000 0.000000000000 6.361373643631 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122316 2.891221 0.000000 0.000452 0.007865 -0.000000 - 2 H 1.543042 3.590238 0.000000 -0.001030 0.000028 0.000000 - 3 H 0.106338 1.083694 0.000000 0.000582 -0.007831 -0.000000 - 4 bqO 0.105399 -2.635929 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.777772 -3.276612 -1.443159 0.000000 -0.000004 0.000001 - 6 bqH -0.777772 -3.276612 1.443159 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.92 | - ---------------------------------------- - | WALL | 0.01 | 0.92 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 211.2 - Time prior to 1st pass: 211.2 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514439 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298377 -8.56D+01 6.94D-08 2.72D-11 211.3 - d= 0,ls=0.0,diis 2 -76.4265298377 7.96D-13 2.64D-08 3.90D-11 211.4 - - - Total DFT energy = -76.426529837700 - One electron energy = -123.078027673131 - Coulomb energy = 46.756409789180 - Exchange-Corr. energy = -9.295104866998 - Nuclear repulsion energy = 9.190192913249 - - Numeric. integr. density = 10.000000014548 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = 0.00655896 y = -2.70763099 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.932788418146 -1.012878788605 0.000000000000 - -1.012878788605 5.594246286259 0.000000000000 - 0.000000000000 0.000000000000 2.131013907254 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.105399 -2.635929 0.000000 0.000159 0.000115 0.000000 - 2 H -0.777772 -3.276612 -1.443159 -0.000080 -0.000058 -0.001203 - 3 H -0.777772 -3.276612 1.443159 -0.000080 -0.000058 0.001203 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 212.0 - Time prior to 1st pass: 212.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266401020 -8.56D+01 1.85D-07 4.54D-10 212.4 - d= 0,ls=0.0,diis 2 -76.4266401020 2.19D-11 1.14D-07 7.46D-10 212.8 - - - Total DFT energy = -76.426640102005 - One electron energy = -123.079590603084 - Coulomb energy = 46.758192973949 - Exchange-Corr. energy = -9.295435386118 - Nuclear repulsion energy = 9.190192913249 - - Numeric. integr. density = 10.000000015178 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = 0.00655896 y = -2.70763099 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.932788418146 -1.012878788605 0.000000000000 - -1.012878788605 5.594246286259 0.000000000000 - 0.000000000000 0.000000000000 2.131013907254 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 bqO -0.122316 2.891221 0.000000 -0.000002 0.000012 0.000000 - 2 bqH 1.543042 3.590238 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.106338 1.083694 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.105399 -2.635929 0.000000 0.000149 0.000114 0.000000 - 5 H -0.777772 -3.276612 -1.443159 -0.000078 -0.000077 -0.001195 - 6 H -0.777772 -3.276612 1.443159 -0.000078 -0.000077 0.001195 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.93 | - ---------------------------------------- - | WALL | 0.01 | 0.93 | - ---------------------------------------- - - - dft BSSE ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122316 2.891221 0.000000 0.000001 -0.000000 0.000000 - 2 H 1.543042 3.590238 0.000000 0.000000 -0.000001 -0.000000 - 3 H 0.106338 1.083694 0.000000 0.000000 0.000001 -0.000000 - 4 O 0.105399 -2.635929 0.000000 -0.000001 -0.000001 0.000000 - 5 H -0.777772 -3.276612 -1.443159 -0.000000 0.000000 0.000001 - 6 H -0.777772 -3.276612 1.443159 -0.000000 0.000000 -0.000001 - - - - BSSE error = 0.000114911762 - Supermolecular energy = -152.860112786142 - Corrected energy = -152.859997874380 - no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -152.85999787 -2.9D-09 0.00000 0.00000 0.00002 0.00004 214.7 +@ 22 -152.86011322 -3.0D-09 0.00001 0.00000 0.00007 0.00015 67.1 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 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Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + input line that generated warning: + input line that generated warning: + Caching 1-el integrals + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 67.2 + Time prior to 1st pass: 67.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132174 -1.89D+02 1.53D-06 5.00D-08 67.5 + d= 0,ls=0.0,diis 2 -152.8601132229 -5.53D-09 5.34D-07 1.92D-09 67.9 + d= 0,ls=0.0,diis 3 -152.8601132230 -5.00D-11 1.66D-07 1.98D-09 68.2 + + + Total DFT energy = -152.860113222989 + One electron energy = -282.661239666619 + Coulomb energy = 111.778239211754 + Exchange-Corr. energy = -18.599830715369 + Nuclear repulsion energy = 36.622717947245 + + Numeric. integr. density = 19.999999998603 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00305212 y = 0.05507687 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.215681522310 -0.229475639849 0.000000000000 + -0.229475639849 8.269656823846 0.000000000000 + 0.000000000000 0.000000000000 282.088143183651 + Line search: + step= 1.00 grad=-2.4D-09 hess=-2.4D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 23 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06665264 1.51996353 0.00000000 + 2 H 1.0000 0.81197246 1.89606235 0.00000000 + 3 H 1.0000 0.06066309 0.56401447 0.00000000 + 4 O 8.0000 0.06003354 -1.39212281 0.00000000 + 5 H 1.0000 -0.41265609 -1.72365083 -0.76374034 + 6 H 1.0000 -0.41265609 -1.72365083 0.76374034 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6227179472 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0106380546 0.0670869540 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + input line that generated warning: + input line that generated warning: + H aug-pc-2 9 23 4s3p2d + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + + + The DFT is already converged + + Total DFT energy = -152.860113222989 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum 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angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + General Information + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + ------------------- + input line that generated warning: + input line that generated warning: + SCF calculation type: DFT + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Wavefunction type: closed shell. + + + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125955 2.872315 0.000000 0.000003 -0.000013 0.000000 + 2 H 1.534405 3.583038 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.114637 1.065833 0.000000 -0.000001 0.000015 0.000000 + 4 O 0.113447 -2.630731 0.000000 -0.000000 -0.000014 0.000000 + 5 H -0.779807 -3.257228 -1.443260 -0.000000 0.000006 -0.000003 + 6 H -0.779807 -3.257228 1.443260 -0.000000 0.000006 0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 23 -152.86011322 -2.6D-09 0.00001 0.00000 0.00006 0.00014 69.5 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95614 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.39541 -0.00000 + 7 Bend 2 1 3 105.58738 0.00000 + 8 Bend 3 4 5 110.26927 -0.00000 + 9 Bend 3 4 6 110.26927 -0.00000 + 10 Bend 5 4 6 105.82394 0.00000 + 11 Torsion 1 3 4 5 58.25184 -0.00000 + 12 Torsion 1 3 4 6 -58.25184 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 69.7 + Time prior to 1st pass: 69.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132204 -1.89D+02 1.44D-06 4.46D-08 70.0 + d= 0,ls=0.0,diis 2 -152.8601132253 -4.93D-09 5.06D-07 1.73D-09 70.4 + d= 0,ls=0.0,diis 3 -152.8601132254 -4.37D-11 1.58D-07 1.78D-09 70.7 + + + Total DFT energy = -152.860113225360 + One electron energy = -282.661169657709 + Coulomb energy = 111.778209176927 + Exchange-Corr. energy = -18.599830495507 + Nuclear repulsion energy = 36.622677750929 + + Numeric. integr. density = 19.999999998588 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00307161 y = 0.05514431 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.217014657907 -0.232866173007 0.000000000000 + -0.232866173007 8.269405790856 0.000000000000 + 0.000000000000 0.000000000000 282.089228751329 + Line search: + step= 1.00 grad=-2.2D-09 hess=-2.0D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 24 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06664344 1.52000704 0.00000000 + 2 H 1.0000 0.81201400 1.89603063 0.00000000 + 3 H 1.0000 0.06059428 0.56404685 0.00000000 + 4 O 8.0000 0.05999956 -1.39208054 0.00000000 + 5 H 1.0000 -0.41263006 -1.72369405 -0.76374018 + 6 H 1.0000 -0.41263006 -1.72369405 0.76374018 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6226777509 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0109658428 0.0682216986 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + Summary of "ao basis" -> "ao basis" (spherical) + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + ------------------------------------------------------------------------------ + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Tag Description Shells Functions and Types + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + ---------------- ------------------------------ ------ --------------------- + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + bqH aug-pc-2 9 23 4s3p2d + **** WARNING Zero Coefficient **** on atom " O" + + bqO aug-pc-2 14 46 5s4p3d2f + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + O aug-pc-2 14 46 5s4p3d2f + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + H aug-pc-2 9 23 4s3p2d + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + -------------------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + a' 115 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + a" 69 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + The DFT is already converged + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Total DFT energy = -152.860113225360 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125938 2.872397 0.000000 0.000003 -0.000012 0.000000 + 2 H 1.534484 3.582978 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.114507 1.065894 0.000000 -0.000001 0.000014 0.000000 + 4 O 0.113383 -2.630651 0.000000 -0.000000 -0.000013 0.000000 + 5 H -0.779758 -3.257309 -1.443260 -0.000000 0.000006 -0.000003 + 6 H -0.779758 -3.257309 1.443260 -0.000000 0.000006 0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 24 -152.86011323 -2.4D-09 0.00001 0.00000 0.00006 0.00013 72.0 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95613 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.40111 -0.00000 + 7 Bend 2 1 3 105.58715 0.00000 + 8 Bend 3 4 5 110.27419 -0.00000 + 9 Bend 3 4 6 110.27419 -0.00000 + 10 Bend 5 4 6 105.82393 0.00000 + 11 Torsion 1 3 4 5 58.25477 -0.00000 + 12 Torsion 1 3 4 6 -58.25477 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 72.2 + Time prior to 1st pass: 72.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132231 -1.89D+02 1.35D-06 3.98D-08 72.5 + d= 0,ls=0.0,diis 2 -152.8601132275 -4.39D-09 4.80D-07 1.55D-09 72.8 + d= 0,ls=0.0,diis 3 -152.8601132276 -3.86D-11 1.50D-07 1.60D-09 73.1 + + + Total DFT energy = -152.860113227556 + One electron energy = -282.661103414076 + Coulomb energy = 111.778180832101 + Exchange-Corr. energy = -18.599830285687 + Nuclear repulsion energy = 36.622639640107 + + Numeric. integr. density = 19.999999998614 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00309032 y = 0.05520807 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.218277608278 -0.236115828074 0.000000000000 + -0.236115828074 8.269164487319 0.000000000000 + 0.000000000000 0.000000000000 282.090253423761 + Line search: + step= 1.00 grad=-2.0D-09 hess=-2.4D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 25 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06663468 1.52004811 0.00000000 + 2 H 1.0000 0.81205298 1.89600135 0.00000000 + 3 H 1.0000 0.06053005 0.56407753 0.00000000 + 4 O 8.0000 0.05996700 -1.39204052 0.00000000 + 5 H 1.0000 -0.41260554 -1.72373529 -0.76374004 + 6 H 1.0000 -0.41260554 -1.72373529 0.76374004 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6226396401 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0112806934 0.0692943212 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + The DFT is already converged + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Total DFT energy = -152.860113227556 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125921 2.872474 0.000000 0.000003 -0.000011 0.000000 + 2 H 1.534558 3.582923 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.114385 1.065952 0.000000 -0.000001 0.000013 0.000000 + 4 O 0.113321 -2.630575 0.000000 0.000000 -0.000013 0.000000 + 5 H -0.779711 -3.257387 -1.443259 -0.000000 0.000006 -0.000003 + 6 H -0.779711 -3.257387 1.443259 -0.000000 0.000006 0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 25 -152.86011323 -2.2D-09 0.00001 0.00000 0.00006 0.00012 74.4 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95612 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.40642 -0.00000 + 7 Bend 2 1 3 105.58694 0.00000 + 8 Bend 3 4 5 110.27889 -0.00000 + 9 Bend 3 4 6 110.27889 -0.00000 + 10 Bend 5 4 6 105.82393 0.00000 + 11 Torsion 1 3 4 5 58.25758 -0.00000 + 12 Torsion 1 3 4 6 -58.25758 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + **** WARNING Zero Coefficient **** on atom " O" + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + angular momentum value: 0 standard basis set name: "aug-pc-2" + H aug-pc-2 9 23 4s3p2d + + + input line that generated warning: + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + Caching 1-el integrals + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 74.6 + Time prior to 1st pass: 74.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132255 -1.89D+02 1.28D-06 3.56D-08 74.9 + d= 0,ls=0.0,diis 2 -152.8601132295 -3.96D-09 4.56D-07 1.39D-09 75.2 + d= 0,ls=0.0,diis 3 -152.8601132295 -3.42D-11 1.43D-07 1.44D-09 75.5 + + + Total DFT energy = -152.860113229511 + One electron energy = -282.661040711062 + Coulomb energy = 111.778154069302 + Exchange-Corr. energy = -18.599830085411 + Nuclear repulsion energy = 36.622603497659 + + Numeric. integr. density = 19.999999998612 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00310828 y = 0.05526836 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.219474425776 -0.239229236521 0.000000000000 + -0.239229236521 8.268932677424 0.000000000000 + 0.000000000000 0.000000000000 282.091221066398 + Line search: + step= 1.00 grad=-1.8D-09 hess=-1.9D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 26 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06662634 1.52008691 0.00000000 + 2 H 1.0000 0.81208959 1.89597430 0.00000000 + 3 H 1.0000 0.06047005 0.56410660 0.00000000 + 4 O 8.0000 0.05993581 -1.39200264 0.00000000 + 5 H 1.0000 -0.41258242 -1.72377464 -0.76373992 + 6 H 1.0000 -0.41258242 -1.72377464 0.76373992 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6226034977 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0115829531 0.0703086328 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + input line that generated warning: + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + + + The DFT is already converged + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + Total DFT energy = -152.860113229511 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + input line that generated warning: + input line that generated warning: + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125906 2.872548 0.000000 0.000003 -0.000011 0.000000 + 2 H 1.534627 3.582872 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.114272 1.066007 0.000000 -0.000001 0.000012 0.000000 + 4 O 0.113262 -2.630504 0.000000 0.000000 -0.000012 0.000000 + 5 H -0.779668 -3.257462 -1.443259 -0.000000 0.000005 -0.000003 + 6 H -0.779668 -3.257462 1.443259 -0.000000 0.000005 0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 26 -152.86011323 -2.0D-09 0.00001 0.00000 0.00005 0.00011 76.8 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95611 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.41136 -0.00000 + 7 Bend 2 1 3 105.58674 0.00000 + 8 Bend 3 4 5 110.28337 -0.00000 + 9 Bend 3 4 6 110.28337 -0.00000 + 10 Bend 5 4 6 105.82392 0.00000 + 11 Torsion 1 3 4 5 58.26025 -0.00000 + 12 Torsion 1 3 4 6 -58.26025 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 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0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated 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line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 77.0 + Time prior to 1st pass: 77.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132278 -1.89D+02 1.20D-06 3.18D-08 77.3 + d= 0,ls=0.0,diis 2 -152.8601132313 -3.50D-09 4.33D-07 1.25D-09 77.6 + d= 0,ls=0.0,diis 3 -152.8601132313 -3.09D-11 1.36D-07 1.30D-09 77.9 + + + Total DFT energy = -152.860113231349 + One electron energy = -282.660981338014 + Coulomb energy = 111.778128788291 + Exchange-Corr. energy = -18.599829894368 + Nuclear repulsion energy = 36.622569212742 + + Numeric. integr. density = 19.999999998642 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00312552 y = 0.05532539 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.220608942570 -0.242211036473 0.000000000000 + -0.242211036473 8.268710112059 0.000000000000 + 0.000000000000 0.000000000000 282.092135306506 + Line search: + step= 1.00 grad=-1.6D-09 hess=-2.5D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 27 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06661840 1.52012356 0.00000000 + 2 H 1.0000 0.81212400 1.89594930 0.00000000 + 3 H 1.0000 0.06041395 0.56413415 0.00000000 + 4 O 8.0000 0.05990595 -1.39196676 0.00000000 + 5 H 1.0000 -0.41256061 -1.72381219 -0.76373982 + 6 H 1.0000 -0.41256061 -1.72381219 0.76373982 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6225692127 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0118729806 0.0712681758 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + input line that generated warning: + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + + + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + The DFT is already converged + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + Total DFT energy = -152.860113231349 + + input line that generated warning: + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 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+ + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + General Information + + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125891 2.872617 0.000000 0.000003 -0.000010 0.000000 + 2 H 1.534692 3.582825 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.114166 1.066059 0.000000 -0.000001 0.000012 0.000000 + 4 O 0.113206 -2.630436 0.000000 0.000000 -0.000012 0.000000 + 5 H -0.779627 -3.257533 -1.443259 -0.000000 0.000005 -0.000003 + 6 H -0.779627 -3.257533 1.443259 -0.000000 0.000005 0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 27 -152.86011323 -1.8D-09 0.00001 0.00000 0.00005 0.00011 79.2 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95610 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.41597 -0.00000 + 7 Bend 2 1 3 105.58656 0.00000 + 8 Bend 3 4 5 110.28766 -0.00000 + 9 Bend 3 4 6 110.28766 -0.00000 + 10 Bend 5 4 6 105.82392 0.00000 + 11 Torsion 1 3 4 5 58.26281 -0.00000 + 12 Torsion 1 3 4 6 -58.26281 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 79.4 + Time prior to 1st pass: 79.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132297 -1.89D+02 1.14D-06 2.85D-08 79.7 + d= 0,ls=0.0,diis 2 -152.8601132329 -3.15D-09 4.11D-07 1.12D-09 80.0 + d= 0,ls=0.0,diis 3 -152.8601132329 -2.79D-11 1.29D-07 1.17D-09 80.3 + + + Total DFT energy = -152.860113232916 + One electron energy = -282.660925098465 + Coulomb energy = 111.778104896154 + Exchange-Corr. energy = -18.599829712104 + Nuclear repulsion energy = 36.622536681499 + + Numeric. integr. density = 19.999999998617 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00314206 y = 0.05537936 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.221684694949 -0.245065817374 0.000000000000 + -0.245065817374 8.268496534796 0.000000000000 + 0.000000000000 0.000000000000 282.092999462621 + Line search: + step= 1.00 grad=-1.4D-09 hess=-1.3D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 28 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06661085 1.52015822 0.00000000 + 2 H 1.0000 0.81215636 1.89592616 0.00000000 + 3 H 1.0000 0.06036146 0.56416027 0.00000000 + 4 O 8.0000 0.05987737 -1.39193277 0.00000000 + 5 H 1.0000 -0.41254004 -1.72384800 -0.76373973 + 6 H 1.0000 -0.41254004 -1.72384800 0.76373973 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6225366815 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0121511411 0.0721762421 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 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235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated 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line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + The DFT is already converged + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Total DFT energy = -152.860113232916 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + General Information + input line that generated warning: + ------------------- + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + SCF calculation type: DFT + + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125876 2.872682 0.000000 0.000002 -0.000010 0.000000 + 2 H 1.534753 3.582781 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.114067 1.066108 0.000000 -0.000001 0.000011 0.000000 + 4 O 0.113152 -2.630372 0.000000 0.000000 -0.000011 0.000000 + 5 H -0.779588 -3.257600 -1.443259 -0.000000 0.000005 -0.000002 + 6 H -0.779588 -3.257600 1.443259 -0.000000 0.000005 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 28 -152.86011323 -1.6D-09 0.00001 0.00000 0.00005 0.00010 81.6 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95609 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.42027 -0.00000 + 7 Bend 2 1 3 105.58639 0.00000 + 8 Bend 3 4 5 110.29174 -0.00000 + 9 Bend 3 4 6 110.29174 -0.00000 + 10 Bend 5 4 6 105.82393 0.00000 + 11 Torsion 1 3 4 5 58.26526 -0.00000 + 12 Torsion 1 3 4 6 -58.26526 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + input line that generated warning: + input line that generated warning: + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + + Caching 1-el integrals + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 81.8 + Time prior to 1st pass: 81.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132315 -1.89D+02 1.07D-06 2.55D-08 82.1 + d= 0,ls=0.0,diis 2 -152.8601132344 -2.85D-09 3.90D-07 1.01D-09 82.4 + d= 0,ls=0.0,diis 3 -152.8601132344 -2.37D-11 1.23D-07 1.05D-09 82.7 + + + Total DFT energy = -152.860113234424 + One electron energy = -282.660871807616 + Coulomb energy = 111.778082305256 + Exchange-Corr. energy = -18.599829538232 + Nuclear repulsion energy = 36.622505806168 + + Numeric. integr. density = 19.999999998633 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00315791 y = 0.05543046 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.222705050480 -0.247798139308 0.000000000000 + -0.247798139308 8.268291680376 0.000000000000 + 0.000000000000 0.000000000000 282.093816672876 + Line search: + step= 1.00 grad=-1.3D-09 hess=-2.1D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 29 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06660367 1.52019099 0.00000000 + 2 H 1.0000 0.81218682 1.89590472 0.00000000 + 3 H 1.0000 0.06031232 0.56418505 0.00000000 + 4 O 8.0000 0.05985002 -1.39190056 0.00000000 + 5 H 1.0000 -0.41252061 -1.72388217 -0.76373965 + 6 H 1.0000 -0.41252061 -1.72388217 0.76373965 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6225058062 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0124178053 0.0730358967 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + The DFT is already converged + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + Total DFT energy = -152.860113234424 + + input line that generated warning: + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set 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set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125863 2.872744 0.000000 0.000002 -0.000009 0.000000 + 2 H 1.534811 3.582740 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.113974 1.066155 0.000000 -0.000001 0.000010 0.000000 + 4 O 0.113100 -2.630311 0.000000 0.000000 -0.000011 0.000000 + 5 H -0.779551 -3.257665 -1.443259 -0.000000 0.000005 -0.000002 + 6 H -0.779551 -3.257665 1.443259 -0.000000 0.000005 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 29 -152.86011323 -1.5D-09 0.00001 0.00000 0.00005 0.00009 84.1 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95609 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.42429 -0.00000 + 7 Bend 2 1 3 105.58624 0.00000 + 8 Bend 3 4 5 110.29564 -0.00000 + 9 Bend 3 4 6 110.29564 -0.00000 + 10 Bend 5 4 6 105.82393 0.00000 + 11 Torsion 1 3 4 5 58.26759 -0.00000 + 12 Torsion 1 3 4 6 -58.26759 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + Caching 1-el integrals + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 84.2 + Time prior to 1st pass: 84.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132331 -1.89D+02 1.01D-06 2.29D-08 84.5 + d= 0,ls=0.0,diis 2 -152.8601132356 -2.55D-09 3.70D-07 9.10D-10 84.9 + d= 0,ls=0.0,diis 3 -152.8601132357 -2.18D-11 1.16D-07 9.50D-10 85.2 + + + Total DFT energy = -152.860113235661 + One electron energy = -282.660821298771 + Coulomb energy = 111.778060938260 + Exchange-Corr. energy = -18.599829372434 + Nuclear repulsion energy = 36.622476497284 + + Numeric. integr. density = 19.999999998633 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00317310 y = 0.05547885 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.223673058459 -0.250412488277 0.000000000000 + -0.250412488277 8.268095280571 0.000000000000 + 0.000000000000 0.000000000000 282.094589748606 + Line search: + step= 1.00 grad=-1.2D-09 hess=-6.3D-11 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 30 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06659682 1.52022200 0.00000000 + 2 H 1.0000 0.81221549 1.89588485 0.00000000 + 3 H 1.0000 0.06026626 0.56420855 0.00000000 + 4 O 8.0000 0.05982386 -1.39187002 0.00000000 + 5 H 1.0000 -0.41250226 -1.72391475 -0.76373958 + 6 H 1.0000 -0.41250226 -1.72391475 0.76373958 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6224764973 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0126733460 0.0738499937 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 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0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 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235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated 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line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis + -------------------------- + + a' 115 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + a" 69 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + The DFT is already converged + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Total DFT energy = -152.860113235661 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set 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set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum 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angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " 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atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + 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+ + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125850 2.872803 0.000000 0.000002 -0.000008 0.000000 + 2 H 1.534865 3.582703 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.113887 1.066200 0.000000 -0.000001 0.000010 0.000000 + 4 O 0.113051 -2.630253 0.000000 0.000000 -0.000010 0.000000 + 5 H -0.779516 -3.257727 -1.443259 -0.000000 0.000005 -0.000002 + 6 H -0.779516 -3.257727 1.443259 -0.000000 0.000005 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 30 -152.86011324 -1.2D-09 0.00001 0.00000 0.00004 0.00009 86.5 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95608 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.42805 -0.00000 + 7 Bend 2 1 3 105.58609 0.00000 + 8 Bend 3 4 5 110.29937 -0.00000 + 9 Bend 3 4 6 110.29937 -0.00000 + 10 Bend 5 4 6 105.82394 0.00000 + 11 Torsion 1 3 4 5 58.26983 -0.00000 + 12 Torsion 1 3 4 6 -58.26983 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis + -------------------------- + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + a' 115 + a" 69 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + Caching 1-el integrals + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 86.6 + Time prior to 1st pass: 86.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132347 -1.89D+02 9.56D-07 2.06D-08 87.0 + d= 0,ls=0.0,diis 2 -152.8601132369 -2.26D-09 3.52D-07 8.20D-10 87.3 + d= 0,ls=0.0,diis 3 -152.8601132370 -1.93D-11 1.11D-07 8.57D-10 87.6 + + + Total DFT energy = -152.860113236966 + One electron energy = -282.660773410882 + Coulomb energy = 111.778040719392 + Exchange-Corr. energy = -18.599829214306 + Nuclear repulsion energy = 36.622448668830 + + Numeric. integr. density = 19.999999998626 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00318765 y = 0.05552469 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.224591658581 -0.252913282490 0.000000000000 + -0.252913282490 8.267907063763 0.000000000000 + 0.000000000000 0.000000000000 282.095321386323 + Line search: + step= 1.00 grad=-1.1D-09 hess=-2.4D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 31 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06659031 1.52025134 0.00000000 + 2 H 1.0000 0.81224250 1.89586641 0.00000000 + 3 H 1.0000 0.06022307 0.56423085 0.00000000 + 4 O 8.0000 0.05979885 -1.39184106 0.00000000 + 5 H 1.0000 -0.41248492 -1.72394583 -0.76373953 + 6 H 1.0000 -0.41248492 -1.72394583 0.76373953 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6224486688 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0129181360 0.0746211949 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + The DFT is already converged + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Total DFT energy = -152.860113236966 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + General Information + ------------------- + SCF calculation type: DFT + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + AO basis - number of functions: 184 + number of shells: 64 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + **** WARNING Zero Coefficient **** on atom " O" + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + angular momentum value: 0 standard basis set name: "aug-pc-2" + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + input line that generated warning: + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125837 2.872858 0.000000 0.000002 -0.000008 0.000000 + 2 H 1.534916 3.582668 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.113805 1.066242 0.000000 -0.000001 0.000009 0.000000 + 4 O 0.113003 -2.630198 0.000000 0.000000 -0.000010 0.000000 + 5 H -0.779483 -3.257785 -1.443258 -0.000001 0.000004 -0.000002 + 6 H -0.779483 -3.257785 1.443258 -0.000001 0.000004 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 31 -152.86011324 -1.3D-09 0.00001 0.00000 0.00004 0.00008 88.9 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95607 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.43156 -0.00000 + 7 Bend 2 1 3 105.58596 0.00000 + 8 Bend 3 4 5 110.30292 -0.00000 + 9 Bend 3 4 6 110.30292 -0.00000 + 10 Bend 5 4 6 105.82394 0.00000 + 11 Torsion 1 3 4 5 58.27196 -0.00000 + 12 Torsion 1 3 4 6 -58.27196 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + input line that generated warning: + input line that generated warning: + Caching 1-el integrals + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 89.1 + Time prior to 1st pass: 89.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132359 -1.89D+02 9.04D-07 1.85D-08 89.4 + d= 0,ls=0.0,diis 2 -152.8601132380 -2.04D-09 3.34D-07 7.39D-10 89.7 + d= 0,ls=0.0,diis 3 -152.8601132380 -1.69D-11 1.05D-07 7.73D-10 90.0 + + + Total DFT energy = -152.860113237970 + One electron energy = -282.660727998417 + Coulomb energy = 111.778021581855 + Exchange-Corr. energy = -18.599829063529 + Nuclear repulsion energy = 36.622422242121 + + Numeric. integr. density = 19.999999998632 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00320158 y = 0.05556812 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.225463516170 -0.255304833845 0.000000000000 + -0.255304833845 8.267726759168 0.000000000000 + 0.000000000000 0.000000000000 282.096014005444 + Line search: + step= 1.00 grad=-9.6D-10 hess=-4.3D-11 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 32 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06658411 1.52027913 0.00000000 + 2 H 1.0000 0.81226796 1.89584928 0.00000000 + 3 H 1.0000 0.06018254 0.56425201 0.00000000 + 4 O 8.0000 0.05977493 -1.39181360 0.00000000 + 5 H 1.0000 -0.41246853 -1.72397547 -0.76373948 + 6 H 1.0000 -0.41246853 -1.72397547 0.76373948 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6224222421 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0131525461 0.0753519820 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + The DFT is already converged + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + Total DFT energy = -152.860113237970 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum 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angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125826 2.872911 0.000000 0.000002 -0.000008 0.000000 + 2 H 1.534964 3.582636 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.113729 1.066282 0.000000 -0.000001 0.000009 0.000000 + 4 O 0.112958 -2.630146 0.000000 0.000000 -0.000009 0.000000 + 5 H -0.779452 -3.257841 -1.443258 -0.000001 0.000004 -0.000002 + 6 H -0.779452 -3.257841 1.443258 -0.000001 0.000004 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 32 -152.86011324 -1.0D-09 0.00001 0.00000 0.00004 0.00008 91.3 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95607 0.00000 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.43485 -0.00000 + 7 Bend 2 1 3 105.58583 0.00000 + 8 Bend 3 4 5 110.30631 -0.00000 + 9 Bend 3 4 6 110.30631 -0.00000 + 10 Bend 5 4 6 105.82395 0.00000 + 11 Torsion 1 3 4 5 58.27399 -0.00000 + 12 Torsion 1 3 4 6 -58.27399 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + **** WARNING Zero Coefficient **** on atom " O" + Caching 1-el integrals + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 91.5 + Time prior to 1st pass: 91.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132372 -1.89D+02 8.55D-07 1.66D-08 91.8 + d= 0,ls=0.0,diis 2 -152.8601132390 -1.82D-09 3.17D-07 6.66D-10 92.1 + d= 0,ls=0.0,diis 3 -152.8601132390 -1.58D-11 1.00D-07 6.98D-10 92.4 + + + Total DFT energy = -152.860113239009 + One electron energy = -282.660684916048 + Coulomb energy = 111.778003457887 + Exchange-Corr. energy = -18.599828919783 + Nuclear repulsion energy = 36.622397138935 + + Numeric. integr. density = 19.999999998640 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00321492 y = 0.05560929 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.226291306863 -0.257591401839 0.000000000000 + -0.257591401839 8.267554093888 0.000000000000 + 0.000000000000 0.000000000000 282.096670030696 + Line search: + step= 1.00 grad=-8.7D-10 hess=-1.7D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 33 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06657821 1.52030544 0.00000000 + 2 H 1.0000 0.81229198 1.89583336 0.00000000 + 3 H 1.0000 0.06014449 0.56427210 0.00000000 + 4 O 8.0000 0.05975206 -1.39178755 0.00000000 + 5 H 1.0000 -0.41245302 -1.72400374 -0.76373944 + 6 H 1.0000 -0.41245302 -1.72400374 0.76373944 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6223971389 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0133769447 0.0760446771 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + ------------------------------------------------------------------------------ + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Tag Description Shells Functions and Types + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + ---------------- ------------------------------ ------ --------------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + bqH aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + bqO aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + O aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + H aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + -------------------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + a' 115 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + a" 69 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + The DFT is already converged + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Total DFT energy = -152.860113239009 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125815 2.872961 0.000000 0.000002 -0.000007 0.000000 + 2 H 1.535009 3.582606 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.113657 1.066320 0.000000 -0.000001 0.000008 0.000000 + 4 O 0.112915 -2.630097 0.000000 0.000000 -0.000009 0.000000 + 5 H -0.779423 -3.257895 -1.443258 -0.000001 0.000004 -0.000002 + 6 H -0.779423 -3.257895 1.443258 -0.000001 0.000004 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 33 -152.86011324 -1.0D-09 0.00001 0.00000 0.00004 0.00007 93.7 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96440 -0.00001 + 3 Stretch 3 4 1.95606 0.00000 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.43794 -0.00000 + 7 Bend 2 1 3 105.58572 0.00000 + 8 Bend 3 4 5 110.30954 -0.00000 + 9 Bend 3 4 6 110.30954 -0.00000 + 10 Bend 5 4 6 105.82396 0.00000 + 11 Torsion 1 3 4 5 58.27593 -0.00000 + 12 Torsion 1 3 4 6 -58.27593 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + Summary of "ao basis" -> "ao basis" (spherical) + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + ------------------------------------------------------------------------------ + + Tag Description Shells Functions and Types + + ---------------- ------------------------------ ------ --------------------- + **** WARNING Zero Coefficient **** on atom " O" + bqH aug-pc-2 9 23 4s3p2d + angular momentum value: 0 standard basis set name: "aug-pc-2" + bqO aug-pc-2 14 46 5s4p3d2f + input line that generated warning: + O aug-pc-2 14 46 5s4p3d2f + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + H aug-pc-2 9 23 4s3p2d + + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 93.9 + Time prior to 1st pass: 93.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133209154 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132383 -1.89D+02 8.10D-07 1.49D-08 94.2 + d= 0,ls=0.0,diis 2 -152.8601132399 -1.62D-09 3.02D-07 6.01D-10 94.5 + d= 0,ls=0.0,diis 3 -152.8601132399 -1.40D-11 9.53D-08 6.30D-10 94.8 + + + Total DFT energy = -152.860113239914 + One electron energy = -282.660644044472 + Coulomb energy = 111.777986293552 + Exchange-Corr. energy = -18.599828782707 + Nuclear repulsion energy = 36.622373293713 + + Numeric. integr. density = 19.999999998642 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00322768 y = 0.05564833 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.227077230101 -0.259777077284 0.000000000000 + -0.259777077284 8.267388801454 0.000000000000 + 0.000000000000 0.000000000000 282.097291414421 + Line search: + step= 1.00 grad=-7.9D-10 hess=-1.2D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 34 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06657259 1.52033037 0.00000000 + 2 H 1.0000 0.81231464 1.89581854 0.00000000 + 3 H 1.0000 0.06010873 0.56429117 0.00000000 + 4 O 8.0000 0.05973021 -1.39176282 0.00000000 + 5 H 1.0000 -0.41243836 -1.72403069 -0.76373940 + 6 H 1.0000 -0.41243836 -1.72403069 0.76373940 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6223732937 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0135916942 0.0767014431 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + The DFT is already converged + + Total DFT energy = -152.860113239914 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + General Information + + ------------------- + + SCF calculation type: DFT + **** WARNING Zero Coefficient **** on atom " O" + Wavefunction type: closed shell. + angular momentum value: 0 standard basis set name: "aug-pc-2" + No. of atoms : 6 + input line that generated warning: + No. of electrons : 20 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + Alpha electrons : 10 + + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125804 2.873008 0.000000 0.000002 -0.000007 0.000000 + 2 H 1.535052 3.582578 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.113589 1.066356 0.000000 -0.000001 0.000008 0.000000 + 4 O 0.112874 -2.630050 0.000000 0.000001 -0.000008 0.000000 + 5 H -0.779395 -3.257946 -1.443258 -0.000001 0.000004 -0.000002 + 6 H -0.779395 -3.257946 1.443258 -0.000001 0.000004 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 34 -152.86011324 -9.0D-10 0.00001 0.00000 0.00003 0.00007 96.1 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96440 -0.00001 + 3 Stretch 3 4 1.95605 0.00000 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.44083 -0.00000 + 7 Bend 2 1 3 105.58561 0.00000 + 8 Bend 3 4 5 110.31263 -0.00000 + 9 Bend 3 4 6 110.31263 -0.00000 + 10 Bend 5 4 6 105.82397 0.00000 + 11 Torsion 1 3 4 5 58.27778 -0.00000 + 12 Torsion 1 3 4 6 -58.27778 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 96.3 + Time prior to 1st pass: 96.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132393 -1.89D+02 7.66D-07 1.34D-08 96.6 + d= 0,ls=0.0,diis 2 -152.8601132408 -1.50D-09 2.87D-07 5.42D-10 96.9 + d= 0,ls=0.0,diis 3 -152.8601132408 -1.23D-11 9.07D-08 5.69D-10 97.3 + + + Total DFT energy = -152.860113240780 + One electron energy = -282.660605248895 + Coulomb energy = 111.777970026377 + Exchange-Corr. energy = -18.599828652059 + Nuclear repulsion energy = 36.622350633798 + + Numeric. integr. density = 19.999999998648 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00323989 y = 0.05568535 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.227823766939 -0.261865920286 0.000000000000 + -0.261865920286 8.267230613101 0.000000000000 + 0.000000000000 0.000000000000 282.097880387568 + Line search: + step= 1.00 grad=-7.1D-10 hess=-1.5D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 35 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06656724 1.52035399 0.00000000 + 2 H 1.0000 0.81233603 1.89580474 0.00000000 + 3 H 1.0000 0.06007510 0.56430929 0.00000000 + 4 O 8.0000 0.05970932 -1.39173936 0.00000000 + 5 H 1.0000 -0.41242447 -1.72405639 -0.76373937 + 6 H 1.0000 -0.41242447 -1.72405639 0.76373937 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6223506338 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0137971526 0.0773243119 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + The DFT is already converged + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Total DFT energy = -152.860113240780 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on 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**** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero 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Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 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0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125794 2.873052 0.000000 0.000002 -0.000006 0.000000 + 2 H 1.535093 3.582551 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.113525 1.066390 0.000000 -0.000001 0.000007 0.000000 + 4 O 0.112834 -2.630006 0.000000 0.000001 -0.000008 0.000000 + 5 H -0.779369 -3.257994 -1.443258 -0.000001 0.000004 -0.000002 + 6 H -0.779369 -3.257994 1.443258 -0.000001 0.000004 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 35 -152.86011324 -8.7D-10 0.00001 0.00000 0.00003 0.00006 98.6 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96440 -0.00001 + 3 Stretch 3 4 1.95605 0.00000 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.44354 -0.00000 + 7 Bend 2 1 3 105.58550 0.00000 + 8 Bend 3 4 5 110.31557 -0.00000 + 9 Bend 3 4 6 110.31557 -0.00000 + 10 Bend 5 4 6 105.82398 0.00000 + 11 Torsion 1 3 4 5 58.27955 -0.00000 + 12 Torsion 1 3 4 6 -58.27955 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard 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standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 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0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 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warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 98.7 + Time prior to 1st pass: 98.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133208450 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132402 -1.89D+02 7.26D-07 1.21D-08 99.1 + d= 0,ls=0.0,diis 2 -152.8601132415 -1.33D-09 2.73D-07 4.89D-10 99.4 + d= 0,ls=0.0,diis 3 -152.8601132415 -1.15D-11 8.63D-08 5.14D-10 99.7 + + + Total DFT energy = -152.860113241503 + One electron energy = -282.660568425209 + Coulomb energy = 111.777954609987 + Exchange-Corr. energy = -18.599828527519 + Nuclear repulsion energy = 36.622329101238 + + Numeric. integr. density = 19.999999998650 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00325157 y = 0.05572047 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.228532850832 -0.263861810018 0.000000000000 + -0.263861810018 8.267079269028 0.000000000000 + 0.000000000000 0.000000000000 282.098438638285 + Line search: + step= 1.00 grad=-6.5D-10 hess=-7.6D-11 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 36 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06656215 1.52037638 0.00000000 + 2 H 1.0000 0.81235624 1.89579188 0.00000000 + 3 H 1.0000 0.06004346 0.56432649 0.00000000 + 4 O 8.0000 0.05968937 -1.39171709 0.00000000 + 5 H 1.0000 -0.41241133 -1.72408089 -0.76373935 + 6 H 1.0000 -0.41241133 -1.72408089 0.76373935 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6223291012 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0139936701 0.0779151768 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 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name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + ------------------------------------------------------------------------------ + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Tag Description Shells Functions and Types + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + ---------------- ------------------------------ ------ --------------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + bqH aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + bqO aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + O aug-pc-2 14 46 5s4p3d2f + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + H aug-pc-2 9 23 4s3p2d + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Symmetry analysis of basis + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + -------------------------- + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + a' 115 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + a" 69 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + The DFT is already converged + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Total DFT energy = -152.860113241503 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125784 2.873095 0.000000 0.000002 -0.000006 0.000000 + 2 H 1.535131 3.582527 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.113466 1.066422 0.000000 -0.000001 0.000007 0.000000 + 4 O 0.112797 -2.629964 0.000000 0.000001 -0.000008 0.000000 + 5 H -0.779344 -3.258040 -1.443258 -0.000001 0.000003 -0.000002 + 6 H -0.779344 -3.258040 1.443258 -0.000001 0.000003 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.48 | + ---------------------------------------- + | WALL | 0.01 | 0.48 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 36 -152.86011324 -7.2D-10 0.00001 0.00000 0.00003 0.00006 101.0 ok ok ok ok @@ -152195,19 +142264,19 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 -0.00000 - 2 Stretch 1 3 0.96412 -0.00000 - 3 Stretch 3 4 1.96834 -0.00000 - 4 Stretch 4 5 0.95738 -0.00000 - 5 Stretch 4 6 0.95738 -0.00000 - 6 Bend 1 3 4 172.77587 0.00000 - 7 Bend 2 1 3 105.56007 -0.00000 - 8 Bend 3 4 5 110.74748 0.00000 - 9 Bend 3 4 6 110.74748 0.00000 - 10 Bend 5 4 6 105.81861 -0.00000 - 11 Torsion 1 3 4 5 58.53928 0.00000 - 12 Torsion 1 3 4 6 -58.53928 -0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96440 -0.00001 + 3 Stretch 3 4 1.95604 0.00000 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.44608 -0.00000 + 7 Bend 2 1 3 105.58541 0.00000 + 8 Bend 3 4 5 110.31838 -0.00000 + 9 Bend 3 4 6 110.31838 -0.00000 + 10 Bend 5 4 6 105.82399 0.00000 + 11 Torsion 1 3 4 5 58.28124 -0.00000 + 12 Torsion 1 3 4 6 -58.28124 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 ---------------------- @@ -152217,7 +142286,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -152.85999787 -2.9D-09 0.00000 0.00000 0.00002 0.00004 214.7 +@ 36 -152.86011324 -7.2D-10 0.00001 0.00000 0.00003 0.00006 101.0 ok ok ok ok @@ -152229,19 +142298,19 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 -0.00000 - 2 Stretch 1 3 0.96412 -0.00000 - 3 Stretch 3 4 1.96834 -0.00000 - 4 Stretch 4 5 0.95738 -0.00000 - 5 Stretch 4 6 0.95738 -0.00000 - 6 Bend 1 3 4 172.77587 0.00000 - 7 Bend 2 1 3 105.56007 -0.00000 - 8 Bend 3 4 5 110.74748 0.00000 - 9 Bend 3 4 6 110.74748 0.00000 - 10 Bend 5 4 6 105.81861 -0.00000 - 11 Torsion 1 3 4 5 58.53928 0.00000 - 12 Torsion 1 3 4 6 -58.53928 -0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96440 -0.00001 + 3 Stretch 3 4 1.95604 0.00000 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.44608 -0.00000 + 7 Bend 2 1 3 105.58541 0.00000 + 8 Bend 3 4 5 110.31838 -0.00000 + 9 Bend 3 4 6 110.31838 -0.00000 + 10 Bend 5 4 6 105.82399 0.00000 + 11 Torsion 1 3 4 5 58.28124 -0.00000 + 12 Torsion 1 3 4 6 -58.28124 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 @@ -152252,12 +142321,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472681 1.52996812 0.00000000 - 2 H 1.0000 0.81654298 1.89987218 0.00000000 - 3 H 1.0000 0.05627146 0.57346634 0.00000000 - 4 O 8.0000 0.05577470 -1.39487366 0.00000000 - 5 H 1.0000 -0.41157903 -1.73390855 -0.76368693 - 6 H 1.0000 -0.41157903 -1.73390855 0.76368693 + 1 O 8.0000 -0.06656215 1.52037638 0.00000000 + 2 H 1.0000 0.81235624 1.89579188 0.00000000 + 3 H 1.0000 0.06004346 0.56432649 0.00000000 + 4 O 8.0000 0.05968937 -1.39171709 0.00000000 + 5 H 1.0000 -0.41241133 -1.72408089 -0.76373935 + 6 H 1.0000 -0.41241133 -1.72408089 0.76373935 Atomic Mass ----------- @@ -152266,13 +142335,13 @@ task dft optimize H 1.007825 - Effective nuclear repulsion energy (a.u.) 36.5394530650 + Effective nuclear repulsion energy (a.u.) 36.6223291012 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0414993821 0.1630400080 0.0000000000 + -0.0139936701 0.0779151768 0.0000000000 Symmetry information -------------------- @@ -152299,18 +142368,18 @@ task dft optimize Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 -0.00000 - 2 Stretch 1 3 0.96412 -0.00010 - 3 Stretch 3 4 1.96834 0.00419 - 4 Stretch 4 5 0.95738 -0.00002 - 5 Stretch 4 6 0.95738 -0.00002 - 6 Bend 1 3 4 172.77587 0.25122 - 7 Bend 2 1 3 105.56007 -0.00276 - 8 Bend 3 4 5 110.74748 0.39899 - 9 Bend 3 4 6 110.74748 0.39899 - 10 Bend 5 4 6 105.81861 0.00215 - 11 Torsion 1 3 4 5 58.53928 0.24458 - 12 Torsion 1 3 4 6 -58.53928 -0.24458 + 1 Stretch 1 2 0.95574 0.00003 + 2 Stretch 1 3 0.96440 -0.00020 + 3 Stretch 3 4 1.95604 0.00756 + 4 Stretch 4 5 0.95741 0.00001 + 5 Stretch 4 6 0.95741 0.00001 + 6 Bend 1 3 4 172.44608 0.47951 + 7 Bend 2 1 3 105.58541 -0.05394 + 8 Bend 3 4 5 110.31838 0.27776 + 9 Bend 3 4 6 110.31838 0.27776 + 10 Bend 5 4 6 105.82399 -0.02699 + 11 Torsion 1 3 4 5 58.28124 0.14824 + 12 Torsion 1 3 4 6 -58.28124 -0.14824 13 Torsion 2 1 3 4 180.00000 0.00000 ============================================================================== @@ -152318,10 +142387,10 @@ task dft optimize ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 H | 1 O | 1.80611 | 0.95575 - 3 H | 1 O | 1.82193 | 0.96412 - 5 H | 4 O | 1.80919 | 0.95738 - 6 H | 4 O | 1.80919 | 0.95738 + 2 H | 1 O | 1.80608 | 0.95574 + 3 H | 1 O | 1.82244 | 0.96440 + 5 H | 4 O | 1.80925 | 0.95741 + 6 H | 4 O | 1.80925 | 0.95741 ------------------------------------------------------------------------------ number of included internuclear distances: 4 ============================================================================== @@ -152333,8 +142402,56 @@ task dft optimize ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 105.56 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 2 H | 1 O | 3 H | 105.59 5 H | 4 O | 6 H | 105.82 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + ------------------------------------------------------------------------------ number of included internuclear angles: 2 ============================================================================== @@ -152342,7 +142459,6004 @@ task dft optimize - Task times cpu: 131.3s wall: 141.0s + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Task times cpu: 96.4s wall: 96.4s + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + NWChem Input Module + ------------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Input BSSE Module - Counter Poise Approach + -------------------------------------------- + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + supermolecule geometry name = w2 + number of monomers = 2 + total multiplicity = 1 to 1 + total charge = 0 + + atoms for each monomer + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + monomer first : 1 2 3 + monomer second : 4 5 6 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + BSSE Energy Correction + ---------------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 101.1 + Time prior to 1st pass: 101.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.21 133208474 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132416 -1.89D+02 3.90D-08 7.52D-12 101.5 + d= 0,ls=0.0,diis 2 -152.8601132415 2.03D-11 1.04D-08 1.07D-11 101.8 + + + Total DFT energy = -152.860113241545 + One electron energy = -282.660550201266 + Coulomb energy = 111.777934057465 + Exchange-Corr. energy = -18.599826198982 + Nuclear repulsion energy = 36.622329101238 + + Numeric. integr. density = 19.999999998650 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00325157 y = 0.05572047 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.228532850832 -0.263861810018 0.000000000000 + -0.263861810018 8.267079269028 0.000000000000 + 0.000000000000 0.000000000000 282.098438638285 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06656215 1.52037638 0.00000000 + 2 H 1.0000 0.81235624 1.89579188 0.00000000 + 3 H 1.0000 0.06004346 0.56432649 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6753185594 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 -0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05968937 -1.39171709 0.00000000 + 2 H 1.0000 -0.41241133 -1.72408089 -0.76373935 + 3 H 1.0000 -0.41241133 -1.72408089 0.76373935 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6753185594 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 -0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.78154103 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.942477 + 1-e energy = -121.698287 + 2-e energy = 36.590601 + HOMO = -0.480702 + LUMO = 0.008464 + + Time after variat. SCF: 101.9 + Time prior to 1st pass: 101.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.26 133257642 + Stack Space remaining (MW): 142.64 142642556 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3897792624 -8.56D+01 7.42D-03 3.89D-01 102.0 + d= 0,ls=0.0,diis 2 -76.3914448268 -1.67D-03 3.21D-03 4.20D-01 102.1 + d= 0,ls=0.0,diis 3 -76.4257391105 -3.43D-02 4.26D-04 8.84D-03 102.2 + d= 0,ls=0.0,diis 4 -76.4264610408 -7.22D-04 1.18D-04 1.40D-04 102.3 + d= 0,ls=0.0,diis 5 -76.4264726393 -1.16D-05 4.08D-05 9.25D-07 102.5 + d= 0,ls=0.0,diis 6 -76.4264728357 -1.96D-07 6.55D-06 2.88D-08 102.6 + d= 0,ls=0.0,diis 7 -76.4264728416 -5.92D-09 1.18D-06 5.15D-10 102.7 + d= 0,ls=0.0,diis 8 -76.4264728417 -1.39D-10 9.19D-08 1.27D-11 102.8 + + + Total DFT energy = -76.426472841715 + One electron energy = -123.033373366431 + Coulomb energy = 46.734149465914 + Exchange-Corr. energy = -9.292458393964 + Nuclear repulsion energy = 9.165209452767 + + Numeric. integr. density = 10.000000012063 + + Total iterative time = 0.9s + + + + center of mass + -------------- + x = -0.01945584 y = 2.81169601 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.728942539118 -0.869479287399 0.000000000000 + -0.869479287399 2.634290696038 0.000000000000 + 0.000000000000 0.000000000000 6.363233235157 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 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0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.78154103 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.942477 + 1-e energy = -121.698287 + 2-e energy = 36.590601 + HOMO = -0.480706 + LUMO = 0.007074 + + Time after variat. SCF: 102.9 + Time prior to 1st pass: 102.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 11646559 + + Grid integrated density: 9.999999887469 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.26 133257642 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3898621424 -8.56D+01 6.52D-03 3.92D-01 103.3 + d= 0,ls=0.0,diis 2 -76.3915010946 -1.64D-03 3.34D-03 4.21D-01 103.6 + d= 0,ls=0.0,diis 3 -76.4258313434 -3.43D-02 3.13D-04 9.16D-03 103.9 + d= 0,ls=0.0,diis 4 -76.4265773738 -7.46D-04 6.80D-05 1.40D-04 104.3 + d= 0,ls=0.0,diis 5 -76.4265890232 -1.16D-05 2.74D-05 9.20D-07 104.6 + d= 0,ls=0.0,diis 6 -76.4265892191 -1.96D-07 4.77D-06 3.10D-08 105.0 + d= 0,ls=0.0,diis 7 -76.4265892253 -6.20D-09 7.31D-07 5.84D-10 105.3 + d= 0,ls=0.0,diis 8 -76.4265892255 -1.46D-10 6.36D-08 1.36D-11 105.7 + + + Total DFT energy = -76.426589225464 + One electron energy = -123.035201431409 + Coulomb energy = 46.736223672390 + Exchange-Corr. energy = -9.292820919212 + Nuclear repulsion energy = 9.165209452767 + + Numeric. integr. density = 10.000000013488 + + Total iterative time = 2.8s + + + + center of mass + -------------- + x = -0.01945584 y = 2.81169601 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.728942539118 -0.869479287399 0.000000000000 + -0.869479287399 2.634290696038 0.000000000000 + 0.000000000000 0.000000000000 6.363233235157 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Caching 1-el integrals + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + angular momentum value: 0 standard basis set name: "aug-pc-2" + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + input line that generated warning: + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Forcing the number of linearly dependent vectors to be 0 + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.78154103 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.947363 + 1-e energy = -121.737636 + 2-e energy = 36.600396 + HOMO = -0.481530 + LUMO = 0.008646 + + Time after variat. SCF: 105.8 + Time prior to 1st pass: 105.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.26 133257642 + Stack Space remaining (MW): 142.64 142642556 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3899506664 -8.56D+01 7.42D-03 3.89D-01 105.9 + d= 0,ls=0.0,diis 2 -76.3918004145 -1.85D-03 3.20D-03 4.18D-01 106.0 + d= 0,ls=0.0,diis 3 -76.4258013256 -3.40D-02 4.27D-04 8.78D-03 106.1 + d= 0,ls=0.0,diis 4 -76.4265181734 -7.17D-04 1.19D-04 1.39D-04 106.3 + d= 0,ls=0.0,diis 5 -76.4265297246 -1.16D-05 4.13D-05 9.40D-07 106.4 + d= 0,ls=0.0,diis 6 -76.4265299231 -1.99D-07 6.57D-06 2.85D-08 106.5 + d= 0,ls=0.0,diis 7 -76.4265299290 -5.90D-09 1.19D-06 4.95D-10 106.6 + d= 0,ls=0.0,diis 8 -76.4265299292 -1.37D-10 9.65D-08 5.92D-12 106.7 + + + Total DFT energy = -76.426529929154 + One electron energy = -123.077472841142 + Coulomb energy = 46.756138089724 + Exchange-Corr. energy = -9.295071555539 + Nuclear repulsion energy = 9.189876377804 + + Numeric. integr. density = 10.000000012912 + + Total iterative time = 0.9s + + + + center of mass + -------------- + x = 0.01295270 y = -2.70025507 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.904733276155 -1.003034227933 0.000000000000 + -1.003034227933 5.623330206933 0.000000000000 + 0.000000000000 0.000000000000 2.130890001513 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Caching 1-el integrals + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Forcing the number of linearly dependent vectors to be 0 + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.78154103 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.947363 + 1-e energy = -121.737636 + 2-e energy = 36.600396 + HOMO = -0.481536 + LUMO = 0.007577 + + Time after variat. SCF: 106.8 + Time prior to 1st pass: 106.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 11646559 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.26 133257642 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3900128211 -8.56D+01 7.82D-03 3.92D-01 107.2 + d= 0,ls=0.0,diis 2 -76.3918275869 -1.81D-03 3.48D-03 4.18D-01 107.5 + d= 0,ls=0.0,diis 3 -76.4258871698 -3.41D-02 3.23D-04 9.13D-03 107.8 + d= 0,ls=0.0,diis 4 -76.4266299534 -7.43D-04 1.64D-04 1.39D-04 108.2 + d= 0,ls=0.0,diis 5 -76.4266414734 -1.15D-05 4.66D-05 9.54D-07 108.5 + d= 0,ls=0.0,diis 6 -76.4266416694 -1.96D-07 8.05D-06 3.52D-08 108.9 + d= 0,ls=0.0,diis 7 -76.4266416759 -6.42D-09 9.91D-07 5.84D-10 109.2 + d= 0,ls=0.0,diis 8 -76.4266416760 -1.35D-10 6.40D-08 6.38D-12 109.6 + + + Total DFT energy = -76.426641675997 + One electron energy = -123.079038194630 + Coulomb energy = 46.757924435313 + Exchange-Corr. energy = -9.295404294484 + Nuclear repulsion energy = 9.189876377804 + + Numeric. integr. density = 10.000000013739 + + Total iterative time = 2.7s + + + + center of mass + -------------- + x = 0.01295270 y = -2.70025507 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.904733276155 -1.003034227933 0.000000000000 + -1.003034227933 5.623330206933 0.000000000000 + 0.000000000000 0.000000000000 2.130890001513 + + BSSE error = 0.000116383749 + Supermolecular energy = -152.860113241545 + Corrected energy = -152.859996857796 + + + Task times cpu: 8.6s wall: 8.6s NWChem Input Module @@ -152355,18 +148469,24 @@ task dft optimize MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 85, address 0x562a82807f78: + type of elements: double precision + number of elements: 9304257 + address of client space: 0x562a82808000 + index for client space: 14632515 + total number of bytes: 74434200 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 + current number of blocks 1 0 maximum number of blocks 26 66 - current total bytes 0 0 - maximum total bytes 75772440 58371000 - maximum total K-bytes 75773 58371 - maximum total M-bytes 76 59 + current total bytes 74434200 0 + maximum total bytes 75477496 56111112 + maximum total K-bytes 75478 56112 + maximum total M-bytes 76 57 CITATION @@ -152402,24 +148522,25 @@ MA usage statistics: AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, - A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, - K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, - M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, - D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 198.6s wall: 215.1s + Total times cpu: 109.6s wall: 109.6s diff --git a/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw b/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw index ca8424d4cf..9bbf88b96e 100644 --- a/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw +++ b/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw @@ -1,14 +1,14 @@ echo start metagga_dat geometry - li 0.01002691 -0.94366842 1.43225550 - h -1.37286946 0.02420936 0.52629308 - h -0.02940706 3.13404608 -1.03053445 - h 1.37316029 0.05159532 0.52604548 - li 1.94807292 -1.21726078 -0.71290509 - li -0.01236479 1.28755446 0.09274502 - li -1.92253586 -1.25587660 -0.71259553 - h -0.03460612 3.40646322 -0.30519899 + li 1.41886094 -0.97519294 -0.00213685 + h 0.52227920 0.01448403 -1.37641561 + h -0.99294465 3.13015382 -0.16071498 + h 0.52812846 0.02093224 1.36933229 + li -0.72646082 -1.23567921 1.93800611 + li 0.10745306 1.27247387 -0.00525518 + li -0.73084646 -1.24632666 -1.93625430 + h -0.26448317 3.39416572 0.20706284 end charge +1 @@ -36,4 +36,4 @@ driver end task dft optimize -task dft frequencies numerical +task dft frequencies diff --git a/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out b/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out index d3cb7e3fc3..12e8008745 100644 --- a/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out +++ b/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out @@ -1,20 +1,20 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw NWChem w/ OpenMP: maximum threads = 1 - + ============================== echo of input deck ============================== echo start metagga_dat geometry - li -0.17036785 -1.98851350 -0.18507277 - h -1.01806151 -0.68248269 0.95329029 - h 1.01857781 2.53447495 1.00947394 - h 0.94209146 -0.66236475 -1.03431540 - li -0.01062190 -0.52136326 -2.65460581 - li 0.44732563 0.45170443 0.44804325 - li -2.65441252 -0.54556895 0.02865581 - h 1.47021538 2.12430588 1.46349018 + li 1.41886094 -0.97519294 -0.00213685 + h 0.52227920 0.01448403 -1.37641561 + h -0.99294465 3.13015382 -0.16071498 + h 0.52812846 0.02093224 1.36933229 + li -0.72646082 -1.23567921 1.93800611 + li 0.10745306 1.27247387 -0.00525518 + li -0.73084646 -1.24632666 -1.93625430 + h -0.26448317 3.39416572 0.20706284 end charge +1 @@ -28,6 +28,8 @@ dft direct odft mult 2 + grid fine + convergence energy 1d-8 xc xm05 maxiter 100 print low @@ -40,32 +42,32 @@ driver end task dft optimize -task dft frequencies numerical +task dft frequencies ================================================================================ - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -81,17 +83,17 @@ task dft frequencies numerical Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Fri Apr 8 13:00:04 2022 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Tue Jan 27 11:04:19 2026 - compiled = Fri_Apr_08_11:52:45_2022 - source = /Users/edo/nwchem/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3640-g2b2ee1532b - ga revision = 5.8.1 + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 use scalapack = T - input = /Users/edo/nwchem/nwchem/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw prefix = metagga_dat. data base = ./metagga_dat.db status = startup @@ -103,27 +105,27 @@ task dft frequencies numerical Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -134,154 +136,154 @@ task dft frequencies numerical auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 4 5 6 7 - cluster 2: 3 8 - Connecting clusters 1 2 via atoms 6 8 r = 2.21 + cluster 1: 1 2 4 5 6 7 + cluster 2: 3 8 + Connecting clusters 1 2 via atoms 6 8 r = 2.16 autoz: regenerating connections with new bonds - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01175668 -0.94182900 1.43385605 - 2 h 1.0000 -1.39693485 0.01940696 0.53286488 - 3 h 1.0000 -0.02340414 3.20836646 -1.03040844 - 4 h 1.0000 1.39448563 0.05330213 0.53095852 - 5 li 3.0000 1.89541199 -1.26848035 -0.71597734 - 6 li 3.0000 -0.01558378 1.27781462 0.08868715 - 7 li 3.0000 -1.87132331 -1.31103659 -0.71461837 - 8 h 1.0000 -0.03493139 3.44951840 -0.30925743 - + 1 li 3.0000 0.13257940 0.96667326 1.41874016 + 2 h 1.0000 -1.36522107 0.16984278 0.52788867 + 3 h 1.0000 -0.58281575 -3.07967626 -0.99188022 + 4 h 1.0000 1.35505258 -0.20337315 0.52255489 + 5 li 3.0000 2.08141841 0.96652607 -0.73449921 + 6 li 3.0000 -0.17610917 -1.25987892 0.10764017 + 7 li 3.0000 -1.75667512 1.49466863 -0.72310576 + 8 h 1.0000 -0.25065631 -3.39076049 -0.26488940 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9486909257 + Effective nuclear repulsion energy (a.u.) 19.9211429500 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000000 -0.0000000000 -0.0000000000 - + -0.0000000000 0.0000000000 0.0000000000 + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.92877 - 2 Stretch 1 4 1.92807 - 3 Stretch 1 5 2.87692 - 4 Stretch 1 6 2.59558 - 5 Stretch 1 7 2.88067 - 6 Stretch 2 6 1.92068 - 7 Stretch 2 7 1.88450 - 8 Stretch 3 8 0.76049 - 9 Stretch 4 5 1.88491 - 10 Stretch 4 6 1.91920 - 11 Stretch 6 8 2.20795 - 12 Bend 1 2 6 84.79508 - 13 Bend 1 2 7 98.11949 - 14 Bend 1 4 5 97.95807 - 15 Bend 1 4 6 84.85449 - 16 Bend 1 5 4 41.58512 - 17 Bend 1 6 8 159.16737 - 18 Bend 1 6 2 47.73440 - 19 Bend 1 6 4 47.71725 - 20 Bend 1 7 2 41.51731 - 21 Bend 2 1 4 92.74010 - 22 Bend 2 1 5 100.70261 - 23 Bend 2 1 6 47.47052 - 24 Bend 2 1 7 40.36320 - 25 Bend 2 6 8 132.82896 - 26 Bend 2 6 4 93.27240 - 27 Bend 3 8 6 81.88742 - 28 Bend 4 1 5 40.45681 - 29 Bend 4 1 6 47.42826 - 30 Bend 4 1 7 100.70138 - 31 Bend 4 6 8 132.49542 - 32 Bend 5 1 6 73.54385 - 33 Bend 5 1 7 81.72761 - 34 Bend 5 4 6 119.35532 - 35 Bend 6 1 7 73.51238 - 36 Bend 6 2 7 119.37449 - 37 Torsion 1 2 6 8 -151.59782 - 38 Torsion 1 2 6 4 15.72348 - 39 Torsion 1 4 6 8 151.66239 - 40 Torsion 1 4 6 2 -15.72787 - 41 Torsion 1 5 4 6 -88.55188 - 42 Torsion 1 6 8 3 178.81667 - 43 Torsion 1 6 2 7 -96.40015 - 44 Torsion 1 6 4 5 96.24846 - 45 Torsion 1 7 2 6 88.57601 - 46 Torsion 2 1 4 5 -103.32121 - 47 Torsion 2 1 4 6 15.65234 - 48 Torsion 2 1 5 4 81.56724 - 49 Torsion 2 1 6 8 101.22094 - 50 Torsion 2 1 6 4 -158.54967 - 51 Torsion 2 6 8 3 -99.38322 - 52 Torsion 2 6 1 4 158.54967 - 53 Torsion 2 6 1 5 122.25699 - 54 Torsion 2 6 1 7 36.21536 - 55 Torsion 2 6 4 5 80.52058 - 56 Torsion 2 7 1 4 -81.53452 - 57 Torsion 2 7 1 5 -117.44052 - 58 Torsion 2 7 1 6 -42.24388 - 59 Torsion 3 8 6 4 97.90553 - 60 Torsion 4 1 2 6 -15.64147 - 61 Torsion 4 1 2 7 103.34074 - 62 Torsion 4 1 6 8 -100.22939 - 63 Torsion 4 5 1 6 42.20459 - 64 Torsion 4 5 1 7 117.36607 - 65 Torsion 4 6 1 5 -36.29269 - 66 Torsion 4 6 1 7 -122.33432 - 67 Torsion 4 6 2 7 -80.67666 - 68 Torsion 5 1 2 6 -55.62701 - 69 Torsion 5 1 2 7 63.35521 - 70 Torsion 5 1 4 6 118.97355 - 71 Torsion 5 1 6 8 -136.52207 - 72 Torsion 5 4 1 6 -118.97355 - 73 Torsion 5 4 1 7 -63.43180 - 74 Torsion 5 4 6 8 -112.08916 - 75 Torsion 6 1 2 7 118.98222 - 76 Torsion 6 2 1 7 -118.98222 - 77 Torsion 6 4 1 7 55.54175 - 78 Torsion 7 1 6 8 137.43630 - 79 Torsion 7 2 6 8 112.00203 - - + 1 Stretch 1 2 1.91624 + 2 Stretch 1 4 1.91484 + 3 Stretch 1 5 2.90421 + 4 Stretch 1 6 2.60227 + 5 Stretch 1 7 2.90440 + 6 Stretch 2 6 1.90649 + 7 Stretch 2 7 1.86370 + 8 Stretch 3 8 0.85768 + 9 Stretch 4 5 1.86453 + 10 Stretch 4 6 1.90599 + 11 Stretch 6 8 2.16448 + 12 Bend 1 2 6 85.80208 + 13 Bend 1 2 7 100.40688 + 14 Bend 1 4 5 100.41924 + 15 Bend 1 4 6 85.85497 + 16 Bend 1 5 4 40.42561 + 17 Bend 1 6 8 158.92904 + 18 Bend 1 6 2 47.25617 + 19 Bend 1 6 4 47.21506 + 20 Bend 1 7 2 40.45990 + 21 Bend 2 1 4 91.56676 + 22 Bend 2 1 5 100.35837 + 23 Bend 2 1 6 46.94175 + 24 Bend 2 1 7 39.13322 + 25 Bend 2 6 8 139.00253 + 26 Bend 2 6 4 92.14247 + 27 Bend 3 8 6 78.58874 + 28 Bend 4 1 5 39.15515 + 29 Bend 4 1 6 46.92997 + 30 Bend 4 1 7 100.44087 + 31 Bend 4 6 8 127.64997 + 32 Bend 5 1 6 72.90287 + 33 Bend 5 1 7 83.67014 + 34 Bend 5 4 6 120.93022 + 35 Bend 6 1 7 72.95245 + 36 Bend 6 2 7 121.07321 + 37 Torsion 1 2 6 8 150.87810 + 38 Torsion 1 2 6 4 -16.23365 + 39 Torsion 1 4 6 8 -153.10508 + 40 Torsion 1 4 6 2 16.24472 + 41 Torsion 1 5 4 6 91.40421 + 42 Torsion 1 6 8 3 170.20710 + 43 Torsion 1 6 2 7 99.62719 + 44 Torsion 1 6 4 5 -99.66917 + 45 Torsion 1 7 2 6 -91.36249 + 46 Torsion 2 1 4 5 104.55310 + 47 Torsion 2 1 4 6 -16.15442 + 48 Torsion 2 1 5 4 -79.60379 + 49 Torsion 2 1 6 8 -117.37340 + 50 Torsion 2 1 6 4 157.62627 + 51 Torsion 2 6 8 3 73.98766 + 52 Torsion 2 6 1 4 -157.62627 + 53 Torsion 2 6 1 5 -123.01619 + 54 Torsion 2 6 1 7 -34.52517 + 55 Torsion 2 6 4 5 -83.42444 + 56 Torsion 2 7 1 4 79.48887 + 57 Torsion 2 7 1 5 115.02276 + 58 Torsion 2 7 1 6 41.00711 + 59 Torsion 3 8 6 4 -122.36319 + 60 Torsion 4 1 2 6 16.15123 + 61 Torsion 4 1 2 7 -104.69239 + 62 Torsion 4 1 6 8 85.00032 + 63 Torsion 4 5 1 6 -41.08136 + 64 Torsion 4 5 1 7 -115.15025 + 65 Torsion 4 6 1 5 34.61008 + 66 Torsion 4 6 1 7 123.10110 + 67 Torsion 4 6 2 7 83.39354 + 68 Torsion 5 1 2 6 54.56156 + 69 Torsion 5 1 2 7 -66.28207 + 70 Torsion 5 1 4 6 -120.70752 + 71 Torsion 5 1 6 8 119.61040 + 72 Torsion 5 4 1 6 120.70752 + 73 Torsion 5 4 1 7 66.18092 + 74 Torsion 5 4 6 8 107.22576 + 75 Torsion 6 1 2 7 -120.84363 + 76 Torsion 6 2 1 7 120.84363 + 77 Torsion 6 4 1 7 -54.52660 + 78 Torsion 7 1 6 8 -151.89857 + 79 Torsion 7 2 6 8 -109.49471 + + XYZ format geometry ------------------- 8 geometry - li 0.01175668 -0.94182900 1.43385605 - h -1.39693485 0.01940696 0.53286488 - h -0.02340414 3.20836646 -1.03040844 - h 1.39448563 0.05330213 0.53095852 - li 1.89541199 -1.26848035 -0.71597734 - li -0.01558378 1.27781462 0.08868715 - li -1.87132331 -1.31103659 -0.71461837 - h -0.03493139 3.44951840 -0.30925743 - + li 0.13257940 0.96667326 1.41874016 + h -1.36522107 0.16984278 0.52788867 + h -0.58281575 -3.07967626 -0.99188022 + h 1.35505258 -0.20337315 0.52255489 + li 2.08141841 0.96652607 -0.73449921 + li -0.17610917 -1.25987892 0.10764017 + li -1.75667512 1.49466863 -0.72310576 + h -0.25065631 -3.39076049 -0.26488940 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 6 li | 1 li | 4.90494 | 2.59558 + 6 li | 1 li | 4.91758 | 2.60227 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== @@ -306,16 +308,16 @@ task dft frequencies numerical * Weigend Coulomb Fitting on all atoms - + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.0000000000000000 + + + no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000015 rms gradient threshold (grms) = 0.000010 maximum cartesian step threshold (xmax) = 0.000060 @@ -339,7 +341,7 @@ task dft frequencies numerical Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 @@ -357,54 +359,54 @@ task dft frequencies numerical 66 67 68 69 70 71 72 73 74 75 76 77 78 79 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01175668 -0.94182900 1.43385605 - 2 h 1.0000 -1.39693485 0.01940696 0.53286488 - 3 h 1.0000 -0.02340414 3.20836646 -1.03040844 - 4 h 1.0000 1.39448563 0.05330213 0.53095852 - 5 li 3.0000 1.89541199 -1.26848035 -0.71597734 - 6 li 3.0000 -0.01558378 1.27781462 0.08868715 - 7 li 3.0000 -1.87132331 -1.31103659 -0.71461837 - 8 h 1.0000 -0.03493139 3.44951840 -0.30925743 - + 1 li 3.0000 0.13257940 0.96667326 1.41874016 + 2 h 1.0000 -1.36522107 0.16984278 0.52788867 + 3 h 1.0000 -0.58281575 -3.07967626 -0.99188022 + 4 h 1.0000 1.35505258 -0.20337315 0.52255489 + 5 li 3.0000 2.08141841 0.96652607 -0.73449921 + 6 li 3.0000 -0.17610917 -1.25987892 0.10764017 + 7 li 3.0000 -1.75667512 1.49466863 -0.72310576 + 8 h 1.0000 -0.25065631 -3.39076049 -0.26488940 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9486909257 + Effective nuclear repulsion energy (a.u.) 19.9211429500 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000000 -0.0000000000 -0.0000000000 - - + -0.0000000000 0.0000000000 0.0000000000 + + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- li (Lithium) @@ -416,18 +418,18 @@ task dft frequencies numerical 1 S 9.05599444E+00 0.202688 1 S 2.45030091E+00 0.486066 1 S 7.22095719E-01 0.436270 - + 2 S 5.28108847E-02 1.000000 - + 3 S 2.09609488E-02 1.000000 - + 4 P 1.45000000E+00 0.258600 4 P 3.00000000E-01 1.000000 - + 5 P 8.20000000E-02 1.000000 - + 6 P 2.63476625E-02 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -435,13 +437,13 @@ task dft frequencies numerical 1 S 1.30107010E+01 0.019682 1 S 1.96225720E+00 0.137965 1 S 4.44537960E-01 0.478319 - + 2 S 1.21949620E-01 1.000000 - + 3 P 8.00000000E-01 1.000000 - - 4 P 1.17040991E-01 1.000000 - + + 4 P 1.17040990E-01 1.000000 + Summary of "ao basis" -> "ao basis" (spherical) @@ -462,41 +464,41 @@ task dft frequencies numerical 1 S 1.62934274E+02 0.054218 1 S 5.73246735E+01 0.177678 1 S 2.16427314E+01 0.418115 - 1 S 8.73453750E+00 0.653525 + 1 S 8.73453750E+00 0.653524 1 S 3.74910390E+00 0.549262 1 S 1.70067540E+00 0.170143 - + 2 S 8.09085900E-01 1.000000 - + 3 S 4.00093300E-01 1.000000 - + 4 S 2.03579300E-01 1.000000 - + 5 S 1.05420100E-01 1.000000 - + 6 S 5.49139000E-02 1.000000 - + 7 P 1.07024696E+01 0.007292 7 P 3.65515430E+00 0.006094 - + 8 P 1.24640130E+00 1.000000 - + 9 P 4.24628200E-01 1.000000 - + 10 P 1.44619200E-01 1.000000 - + 11 D 1.15106470E+00 -0.001431 11 D 6.01911200E-01 0.003897 - + 12 D 3.10957300E-01 1.000000 - + 13 D 1.60003200E-01 1.000000 - + 14 F 5.96791800E-01 0.001049 14 F 1.79068700E-01 0.000647 - + 15 G 1.04601300E+00 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -504,16 +506,16 @@ task dft frequencies numerical 1 S 1.56752927E+01 0.018689 1 S 3.60635780E+00 0.063167 1 S 1.20800160E+00 0.120461 - + 2 S 4.72679400E-01 1.000000 - + 3 S 2.01810000E-01 1.000000 - + 4 P 2.02813650E+00 1.000000 4 P 5.35873000E-01 1.000000 - + 5 D 2.21651240E+00 1.000000 - + Summary of "cd basis" -> "cd basis" (spherical) @@ -524,169 +526,48 @@ task dft frequencies numerical h Weigend Coulomb Fitting 5 11 3s1p1d - + Caching 1-el integrals - Time after variat. SCF: 0.7 - Time prior to 1st pass: 0.7 + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.8955526350 -5.18D+01 1.15D-02 3.52D-02 0.8 + 6.54D-03 3.07D-02 + d= 0,ls=0.0,diis 2 -31.9143542259 -1.88D-02 5.12D-03 1.15D-02 1.3 + 2.76D-03 1.09D-02 + d= 0,ls=0.0,diis 3 -31.9278123769 -1.35D-02 1.82D-03 2.06D-03 1.8 + 7.64D-04 1.56D-03 + d= 0,ls=0.0,diis 4 -31.9306155757 -2.80D-03 7.53D-04 4.27D-05 2.3 + 1.93D-04 3.03D-05 + d= 0,ls=0.0,diis 5 -31.9306535080 -3.79D-05 3.59D-04 1.09D-05 2.8 + 6.59D-05 6.29D-06 Resetting Diis + d= 0,ls=0.0,diis 6 -31.9306652130 -1.17D-05 1.57D-04 3.42D-06 3.3 + 2.52D-05 1.86D-06 + d= 0,ls=0.0,diis 7 -31.9306706556 -5.44D-06 3.56D-05 6.71D-08 3.8 + 7.66D-06 5.26D-08 + d= 0,ls=0.0,diis 8 -31.9306705588 9.68D-08 2.76D-05 1.19D-07 4.2 + 4.23D-06 7.41D-08 + d= 0,ls=0.0,diis 9 -31.9306707565 -1.98D-07 4.58D-06 3.55D-09 4.7 + 8.77D-07 1.89D-09 + d= 0,ls=0.0,diis 10 -31.9306707620 -5.47D-09 8.23D-07 9.05D-11 5.2 + 2.48D-07 8.55D-11 - Total DFT energy = -31.933794407138 - One electron energy = -78.795937214584 - Coulomb energy = 35.307441610444 - Exchange-Corr. energy = -8.393989728667 - Nuclear repulsion energy = 19.948690925669 + Total DFT energy = -31.930670762016 + One electron energy = -78.788734548105 + Coulomb energy = 35.307982903348 + Exchange-Corr. energy = -8.371062067273 + Nuclear repulsion energy = 19.921142950014 - Numeric. integr. density = 14.999987342320 - - Total iterative time = 8.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7512 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.022217 -1.779799 2.709595 0.000056 -0.000361 -0.000715 - 2 h -2.639824 0.036674 1.006969 -0.001292 0.000685 0.000685 - 3 h -0.044227 6.062933 -1.947190 -0.000148 0.003766 0.009188 - 4 h 2.635196 0.100726 1.003366 0.001246 0.000783 0.000680 - 5 li 3.581809 -2.397080 -1.353001 -0.000498 -0.000610 -0.000205 - 6 li -0.029449 2.414720 0.167594 0.000019 -0.000852 0.000189 - 7 li -3.536288 -2.477500 -1.350433 0.000462 -0.000587 -0.000253 - 8 h -0.066011 6.518645 -0.584412 0.000155 -0.002824 -0.009569 - - no constraints, skipping 0.0000000000000000 - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -31.93379441 0.0D+00 0.00991 0.00113 0.00000 0.00000 12.1 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92877 0.00019 - 2 Stretch 1 4 1.92807 0.00018 - 3 Stretch 1 5 2.87692 0.00007 - 4 Stretch 1 6 2.59558 0.00025 - 5 Stretch 1 7 2.88067 0.00011 - 6 Stretch 2 6 1.92068 0.00027 - 7 Stretch 2 7 1.88450 0.00026 - 8 Stretch 3 8 0.76049 -0.00991 - 9 Stretch 4 5 1.88491 0.00025 - 10 Stretch 4 6 1.91920 0.00024 - 11 Stretch 6 8 2.20795 0.00100 - 12 Bend 1 2 6 84.79508 -0.00004 - 13 Bend 1 2 7 98.11949 -0.00019 - 14 Bend 1 4 5 97.95807 -0.00020 - 15 Bend 1 4 6 84.85449 -0.00002 - 16 Bend 1 5 4 41.58512 0.00009 - 17 Bend 1 6 8 159.16737 0.00007 - 18 Bend 1 6 2 47.73440 -0.00000 - 19 Bend 1 6 4 47.71725 -0.00000 - 20 Bend 1 7 2 41.51731 0.00008 - 21 Bend 2 1 4 92.74010 0.00009 - 22 Bend 2 1 5 100.70261 0.00008 - 23 Bend 2 1 6 47.47052 0.00004 - 24 Bend 2 1 7 40.36320 0.00011 - 25 Bend 2 6 8 132.82896 -0.00000 - 26 Bend 2 6 4 93.27240 0.00001 - 27 Bend 3 8 6 81.88742 0.00050 - 28 Bend 4 1 5 40.45681 0.00012 - 29 Bend 4 1 6 47.42826 0.00003 - 30 Bend 4 1 7 100.70138 0.00008 - 31 Bend 4 6 8 132.49542 -0.00000 - 32 Bend 5 1 6 73.54385 0.00008 - 33 Bend 5 1 7 81.72761 -0.00005 - 34 Bend 5 4 6 119.35532 -0.00006 - 35 Bend 6 1 7 73.51238 0.00009 - 36 Bend 6 2 7 119.37449 -0.00006 - 37 Torsion 1 2 6 8 -151.59782 -0.00009 - 38 Torsion 1 2 6 4 15.72348 -0.00007 - 39 Torsion 1 4 6 8 151.66239 0.00009 - 40 Torsion 1 4 6 2 -15.72787 0.00007 - 41 Torsion 1 5 4 6 -88.55188 0.00015 - 42 Torsion 1 6 8 3 178.81667 -0.00000 - 43 Torsion 1 6 2 7 -96.40015 0.00023 - 44 Torsion 1 6 4 5 96.24846 -0.00024 - 45 Torsion 1 7 2 6 88.57601 -0.00016 - 46 Torsion 2 1 4 5 -103.32121 -0.00000 - 47 Torsion 2 1 4 6 15.65234 -0.00006 - 48 Torsion 2 1 5 4 81.56724 0.00008 - 49 Torsion 2 1 6 8 101.22094 -0.00004 - 50 Torsion 2 1 6 4 -158.54967 -0.00010 - 51 Torsion 2 6 8 3 -99.38322 0.00002 - 52 Torsion 2 6 1 4 158.54967 0.00010 - 53 Torsion 2 6 1 5 122.25699 -0.00001 - 54 Torsion 2 6 1 7 36.21536 0.00010 - 55 Torsion 2 6 4 5 80.52058 -0.00017 - 56 Torsion 2 7 1 4 -81.53452 -0.00007 - 57 Torsion 2 7 1 5 -117.44052 -0.00014 - 58 Torsion 2 7 1 6 -42.24388 -0.00004 - 59 Torsion 3 8 6 4 97.90553 -0.00002 - 60 Torsion 4 1 2 6 -15.64147 0.00006 - 61 Torsion 4 1 2 7 103.34074 0.00000 - 62 Torsion 4 1 6 8 -100.22939 0.00005 - 63 Torsion 4 5 1 6 42.20459 0.00003 - 64 Torsion 4 5 1 7 117.36607 0.00013 - 65 Torsion 4 6 1 5 -36.29269 -0.00010 - 66 Torsion 4 6 1 7 -122.33432 0.00000 - 67 Torsion 4 6 2 7 -80.67666 0.00016 - 68 Torsion 5 1 2 6 -55.62701 -0.00007 - 69 Torsion 5 1 2 7 63.35521 -0.00012 - 70 Torsion 5 1 4 6 118.97355 -0.00006 - 71 Torsion 5 1 6 8 -136.52207 -0.00005 - 72 Torsion 5 4 1 6 -118.97355 0.00006 - 73 Torsion 5 4 1 7 -63.43180 0.00012 - 74 Torsion 5 4 6 8 -112.08916 -0.00015 - 75 Torsion 6 1 2 7 118.98222 -0.00006 - 76 Torsion 6 2 1 7 -118.98222 0.00006 - 77 Torsion 6 4 1 7 55.54175 0.00006 - 78 Torsion 7 1 6 8 137.43630 0.00005 - 79 Torsion 7 2 6 8 112.00203 0.00014 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 12.4 - Time prior to 1st pass: 12.4 - - - Total DFT energy = -31.933952370635 - One electron energy = -78.793572963976 - Coulomb energy = 35.306992028374 - Exchange-Corr. energy = -8.388934786349 - Nuclear repulsion energy = 19.941563351316 - - Numeric. integr. density = 14.999986510011 + Numeric. integr. density = 15.000003030471 Total iterative time = 4.9s @@ -695,84 +576,267 @@ task dft frequencies numerical -------------------------- Expectation value of S2: -------------------------- - = 0.7512 (Exact = 0.7500) + = 0.7511 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.250539 1.826748 2.681030 0.000020 0.000000 0.000003 + 2 h -2.579894 0.320956 0.997565 0.000015 -0.000096 -0.000024 + 3 h -1.101362 -5.819744 -1.874382 -0.015985 0.015206 -0.035162 + 4 h 2.560678 -0.384320 0.987486 -0.000060 -0.000081 -0.000023 + 5 li 3.933310 1.826469 -1.388002 0.000002 0.000014 -0.000015 + 6 li -0.332798 -2.380826 0.203410 0.000019 -0.000036 -0.000023 + 7 li -3.319635 2.824514 -1.366472 -0.000019 0.000011 0.000002 + 8 h -0.473672 -6.407608 -0.500568 0.016007 -0.015018 0.035242 + + no constraints, skipping 0.000000000000000E+000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -31.93067076 0.0D+00 0.04151 0.00467 0.00000 0.00000 6.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91624 -0.00000 + 2 Stretch 1 4 1.91484 -0.00001 + 3 Stretch 1 5 2.90421 0.00000 + 4 Stretch 1 6 2.60227 -0.00004 + 5 Stretch 1 7 2.90440 0.00001 + 6 Stretch 2 6 1.90649 -0.00004 + 7 Stretch 2 7 1.86370 0.00001 + 8 Stretch 3 8 0.85768 0.04151 + 9 Stretch 4 5 1.86453 0.00001 + 10 Stretch 4 6 1.90599 -0.00005 + 11 Stretch 6 8 2.16448 -0.00020 + 12 Bend 1 2 6 85.80208 -0.00001 + 13 Bend 1 2 7 100.40688 0.00000 + 14 Bend 1 4 5 100.41924 -0.00000 + 15 Bend 1 4 6 85.85497 -0.00000 + 16 Bend 1 5 4 40.42561 -0.00001 + 17 Bend 1 6 8 158.92904 -0.00000 + 18 Bend 1 6 2 47.25617 0.00002 + 19 Bend 1 6 4 47.21506 0.00001 + 20 Bend 1 7 2 40.45990 -0.00000 + 21 Bend 2 1 4 91.56676 -0.00002 + 22 Bend 2 1 5 100.35837 -0.00001 + 23 Bend 2 1 6 46.94175 -0.00001 + 24 Bend 2 1 7 39.13322 0.00000 + 25 Bend 2 6 8 139.00253 -0.00002 + 26 Bend 2 6 4 92.14247 0.00003 + 27 Bend 3 8 6 78.58874 -0.00014 + 28 Bend 4 1 5 39.15515 0.00001 + 29 Bend 4 1 6 46.92997 -0.00001 + 30 Bend 4 1 7 100.44087 -0.00001 + 31 Bend 4 6 8 127.64997 -0.00001 + 32 Bend 5 1 6 72.90287 -0.00000 + 33 Bend 5 1 7 83.67014 -0.00001 + 34 Bend 5 4 6 120.93022 -0.00000 + 35 Bend 6 1 7 72.95245 -0.00000 + 36 Bend 6 2 7 121.07321 0.00000 + 37 Torsion 1 2 6 8 150.87810 0.00001 + 38 Torsion 1 2 6 4 -16.23365 -0.00000 + 39 Torsion 1 4 6 8 -153.10508 -0.00000 + 40 Torsion 1 4 6 2 16.24472 0.00000 + 41 Torsion 1 5 4 6 91.40421 -0.00000 + 42 Torsion 1 6 8 3 170.20710 0.00002 + 43 Torsion 1 6 2 7 99.62719 -0.00000 + 44 Torsion 1 6 4 5 -99.66917 0.00000 + 45 Torsion 1 7 2 6 -91.36249 0.00001 + 46 Torsion 2 1 4 5 104.55310 0.00000 + 47 Torsion 2 1 4 6 -16.15442 0.00000 + 48 Torsion 2 1 5 4 -79.60379 0.00001 + 49 Torsion 2 1 6 8 -117.37340 0.00001 + 50 Torsion 2 1 6 4 157.62627 0.00000 + 51 Torsion 2 6 8 3 73.98766 0.00002 + 52 Torsion 2 6 1 4 -157.62627 -0.00000 + 53 Torsion 2 6 1 5 -123.01619 0.00000 + 54 Torsion 2 6 1 7 -34.52517 -0.00000 + 55 Torsion 2 6 4 5 -83.42444 0.00000 + 56 Torsion 2 7 1 4 79.48887 -0.00002 + 57 Torsion 2 7 1 5 115.02276 -0.00001 + 58 Torsion 2 7 1 6 41.00711 -0.00001 + 59 Torsion 3 8 6 4 -122.36319 0.00003 + 60 Torsion 4 1 2 6 16.15123 -0.00001 + 61 Torsion 4 1 2 7 -104.69239 -0.00001 + 62 Torsion 4 1 6 8 85.00032 0.00000 + 63 Torsion 4 5 1 6 -41.08136 0.00001 + 64 Torsion 4 5 1 7 -115.15025 0.00001 + 65 Torsion 4 6 1 5 34.61008 0.00001 + 66 Torsion 4 6 1 7 123.10110 0.00000 + 67 Torsion 4 6 2 7 83.39354 -0.00000 + 68 Torsion 5 1 2 6 54.56156 -0.00000 + 69 Torsion 5 1 2 7 -66.28207 -0.00000 + 70 Torsion 5 1 4 6 -120.70752 0.00000 + 71 Torsion 5 1 6 8 119.61040 0.00001 + 72 Torsion 5 4 1 6 120.70752 -0.00000 + 73 Torsion 5 4 1 7 66.18092 0.00000 + 74 Torsion 5 4 6 8 107.22576 -0.00000 + 75 Torsion 6 1 2 7 -120.84363 -0.00000 + 76 Torsion 6 2 1 7 120.84363 0.00000 + 77 Torsion 6 4 1 7 -54.52660 0.00001 + 78 Torsion 7 1 6 8 -151.89857 0.00001 + 79 Torsion 7 2 6 8 -109.49471 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9331308370 -5.19D+01 1.01D-03 1.04D-03 7.1 + 7.69D-04 1.02D-03 + d= 0,ls=0.0,diis 2 -31.9337572959 -6.26D-04 3.41D-04 2.42D-04 7.6 + 2.45D-04 2.36D-04 + d= 0,ls=0.0,diis 3 -31.9339950417 -2.38D-04 2.54D-04 7.74D-06 8.1 + 8.44D-05 5.49D-06 + d= 0,ls=0.0,diis 4 -31.9340014471 -6.41D-06 1.37D-04 2.30D-06 8.6 + 2.30D-05 1.28D-06 + d= 0,ls=0.0,diis 5 -31.9340052572 -3.81D-06 2.71D-05 5.58D-08 9.1 + 6.63D-06 3.31D-08 + d= 0,ls=0.0,diis 6 -31.9340053387 -8.15D-08 6.43D-06 6.54D-09 9.5 + 1.55D-06 3.16D-09 + d= 0,ls=0.0,diis 7 -31.9340053484 -9.67D-09 9.79D-07 3.20D-10 10.0 + 5.59D-07 2.99D-10 + + + Total DFT energy = -31.934005348384 + One electron energy = -78.905380992759 + Coulomb energy = 35.363208584857 + Exchange-Corr. energy = -8.397322121676 + Nuclear repulsion energy = 20.005489181195 + + Numeric. integr. density = 15.000000929001 + + Total iterative time = 3.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + Line search: - step= 1.00 grad=-4.1D-04 hess= 2.6D-04 energy= -31.933952 mode=downhill - new step= 0.81 predicted energy= -31.933962 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-7.9D-03 hess= 4.6D-03 energy= -31.934005 mode=downhill + new step= 0.87 predicted energy= -31.934088 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01171788 -0.94226709 1.43326777 - 2 h 1.0000 -1.39519216 0.02009614 0.53310014 - 3 h 1.0000 -0.02327480 3.19835071 -1.03804561 - 4 h 1.0000 1.39274575 0.05383127 0.53122343 - 5 li 3.0000 1.89764461 -1.26343587 -0.71667438 - 6 li 3.0000 -0.01561673 1.27926020 0.09103830 - 7 li 3.0000 -1.87356423 -1.30604277 -0.71526600 - 8 h 1.0000 -0.03498349 3.44727006 -0.30253864 - + 1 li 3.0000 0.13225361 0.95966134 1.42088452 + 2 h 1.0000 -1.36751036 0.17372578 0.52382118 + 3 h 1.0000 -0.56129443 -3.10094557 -0.94652011 + 4 h 1.0000 1.35181914 -0.20678513 0.51615513 + 5 li 3.0000 2.08159000 0.97055131 -0.73187457 + 6 li 3.0000 -0.18219234 -1.25620104 0.09297223 + 7 li 3.0000 -1.75500289 1.50891183 -0.71732951 + 8 h 1.0000 -0.26208976 -3.38489660 -0.29565958 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9428490555 + Effective nuclear repulsion energy (a.u.) 19.9929993538 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0003025706 0.0417469950 0.0015805880 - - + -0.0172536895 0.0564438526 -0.0155814859 + + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 17.6 - Time prior to 1st pass: 17.6 + Time after variat. SCF: 10.1 + Time prior to 1st pass: 10.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9341791928 -5.19D+01 1.53D-04 2.22D-05 10.7 + 1.16D-04 2.22D-05 + d= 0,ls=0.0,diis 2 -31.9341920241 -1.28D-05 5.14D-05 5.23D-06 11.2 + 3.74D-05 5.08D-06 + d= 0,ls=0.0,diis 3 -31.9341971596 -5.14D-06 3.76D-05 1.62D-07 11.7 + 1.16D-05 1.19D-07 + d= 0,ls=0.0,diis 4 -31.9341972904 -1.31D-07 1.93D-05 5.10D-08 12.1 + 3.08D-06 2.76D-08 + d= 0,ls=0.0,diis 5 -31.9341973761 -8.57D-08 3.05D-06 8.04D-10 12.6 + 5.57D-07 4.59D-10 + d= 0,ls=0.0,diis 6 -31.9341973772 -1.15D-09 6.96D-07 8.10D-11 13.1 + 1.46D-07 4.06D-11 - Total DFT energy = -31.933960585216 - One electron energy = -78.793952975300 - Coulomb energy = 35.307035579722 - Exchange-Corr. energy = -8.389892245112 - Nuclear repulsion energy = 19.942849055474 + Total DFT energy = -31.934197377204 + One electron energy = -78.889100491240 + Coulomb energy = 35.355527969213 + Exchange-Corr. energy = -8.393624208951 + Nuclear repulsion energy = 19.992999353774 - Numeric. integr. density = 14.999986572694 + Numeric. integr. density = 15.000001165376 - Total iterative time = 3.6s + Total iterative time = 3.0s -------------------------- Expectation value of S2: -------------------------- - = 0.7512 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -781,20 +845,20 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.022144 -1.780627 2.708483 0.000054 -0.000339 -0.000689 - 2 h -2.636531 0.037976 1.007413 -0.001188 0.000668 0.000634 - 3 h -0.043983 6.044006 -1.961622 0.000016 0.000264 -0.001078 - 4 h 2.631908 0.101726 1.003867 0.001144 0.000761 0.000630 - 5 li 3.586028 -2.387548 -1.354318 -0.000478 -0.000574 -0.000187 - 6 li -0.029511 2.417451 0.172037 0.000016 -0.000789 0.000192 - 7 li -3.540523 -2.468063 -1.351657 0.000443 -0.000552 -0.000233 - 8 h -0.066109 6.514396 -0.571715 -0.000008 0.000560 0.000730 - - no constraints, skipping 0.0000000000000000 + 1 li 0.249923 1.813497 2.685082 0.000011 -0.000038 0.000002 + 2 h -2.584220 0.328294 0.989878 -0.000014 0.000073 0.000032 + 3 h -1.060693 -5.859937 -1.788664 0.001220 -0.000887 0.002471 + 4 h 2.554568 -0.390767 0.975392 0.000008 0.000039 0.000025 + 5 li 3.933635 1.834076 -1.383042 0.000002 -0.000015 -0.000008 + 6 li -0.344294 -2.373876 0.175692 -0.000024 0.000090 -0.000128 + 7 li -3.316475 2.851430 -1.355556 -0.000020 -0.000022 0.000018 + 8 h -0.495278 -6.396527 -0.558716 -0.001182 0.000760 -0.002412 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -31.93396059 -1.7D-04 0.00094 0.00019 0.00653 0.01907 23.9 +@ 1 -31.93419738 -3.5D-03 0.00289 0.00033 0.02663 0.08526 14.4 @@ -803,201 +867,227 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92765 0.00017 - 2 Stretch 1 4 1.92695 0.00016 - 3 Stretch 1 5 2.87787 0.00006 - 4 Stretch 1 6 2.59567 0.00022 - 5 Stretch 1 7 2.88146 0.00009 - 6 Stretch 2 6 1.91941 0.00023 - 7 Stretch 2 7 1.88306 0.00025 - 8 Stretch 3 8 0.77657 0.00094 - 9 Stretch 4 5 1.88344 0.00023 - 10 Stretch 4 6 1.91805 0.00020 - 11 Stretch 6 8 2.20353 0.00087 - 12 Bend 1 2 6 84.86377 -0.00004 - 13 Bend 1 2 7 98.24485 -0.00018 - 14 Bend 1 4 5 98.09103 -0.00019 - 15 Bend 1 4 6 84.91990 -0.00002 - 16 Bend 1 5 4 41.52221 0.00008 - 17 Bend 1 6 8 159.15003 0.00006 - 18 Bend 1 6 2 47.70236 -0.00000 - 19 Bend 1 6 4 47.68494 -0.00000 - 20 Bend 1 7 2 41.45790 0.00007 - 21 Bend 2 1 4 92.65995 0.00007 - 22 Bend 2 1 5 100.66964 0.00007 - 23 Bend 2 1 6 47.43387 0.00004 - 24 Bend 2 1 7 40.29724 0.00011 - 25 Bend 2 6 8 132.86397 -0.00001 - 26 Bend 2 6 4 93.19733 0.00002 - 27 Bend 3 8 6 81.58546 0.00046 - 28 Bend 4 1 5 40.38676 0.00011 - 29 Bend 4 1 6 47.39516 0.00002 - 30 Bend 4 1 7 100.66860 0.00007 - 31 Bend 4 6 8 132.53480 -0.00001 - 32 Bend 5 1 6 73.50732 0.00008 - 33 Bend 5 1 7 81.81530 -0.00006 - 34 Bend 5 4 6 119.44697 -0.00005 - 35 Bend 6 1 7 73.47621 0.00008 - 36 Bend 6 2 7 119.46586 -0.00005 - 37 Torsion 1 2 6 8 -151.55843 -0.00009 - 38 Torsion 1 2 6 4 15.76084 -0.00006 - 39 Torsion 1 4 6 8 151.62211 0.00009 - 40 Torsion 1 4 6 2 -15.76532 0.00006 - 41 Torsion 1 5 4 6 -88.71361 0.00014 - 42 Torsion 1 6 8 3 178.82809 -0.00000 - 43 Torsion 1 6 2 7 -96.57993 0.00022 - 44 Torsion 1 6 4 5 96.43505 -0.00023 - 45 Torsion 1 7 2 6 88.73760 -0.00015 - 46 Torsion 2 1 4 5 -103.38176 -0.00000 - 47 Torsion 2 1 4 6 15.68846 -0.00005 - 48 Torsion 2 1 5 4 81.45460 0.00007 - 49 Torsion 2 1 6 8 101.24740 -0.00004 - 50 Torsion 2 1 6 4 -158.48427 -0.00009 - 51 Torsion 2 6 8 3 -99.38504 0.00002 - 52 Torsion 2 6 1 4 158.48427 0.00009 - 53 Torsion 2 6 1 5 122.28329 -0.00001 - 54 Torsion 2 6 1 7 36.12695 0.00009 - 55 Torsion 2 6 4 5 80.66973 -0.00017 - 56 Torsion 2 7 1 4 -81.42295 -0.00006 - 57 Torsion 2 7 1 5 -117.31166 -0.00012 - 58 Torsion 2 7 1 6 -42.17416 -0.00003 - 59 Torsion 3 8 6 4 97.91909 -0.00002 - 60 Torsion 4 1 2 6 -15.67847 0.00006 - 61 Torsion 4 1 2 7 103.40095 0.00000 - 62 Torsion 4 1 6 8 -100.26833 0.00005 - 63 Torsion 4 5 1 6 42.13823 0.00002 - 64 Torsion 4 5 1 7 117.24103 0.00012 - 65 Torsion 4 6 1 5 -36.20098 -0.00010 - 66 Torsion 4 6 1 7 -122.35733 0.00000 - 67 Torsion 4 6 2 7 -80.81909 0.00016 - 68 Torsion 5 1 2 6 -55.57788 -0.00006 - 69 Torsion 5 1 2 7 63.50154 -0.00012 - 70 Torsion 5 1 4 6 119.07022 -0.00005 - 71 Torsion 5 1 6 8 -136.46931 -0.00005 - 72 Torsion 5 4 1 6 -119.07022 0.00005 - 73 Torsion 5 4 1 7 -63.57431 0.00011 - 74 Torsion 5 4 6 8 -111.94284 -0.00014 - 75 Torsion 6 1 2 7 119.07942 -0.00005 - 76 Torsion 6 2 1 7 -119.07942 0.00005 - 77 Torsion 6 4 1 7 55.49592 0.00006 - 78 Torsion 7 1 6 8 137.37434 0.00005 - 79 Torsion 7 2 6 8 111.86164 0.00013 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91617 -0.00000 + 2 Stretch 1 4 1.91480 -0.00000 + 3 Stretch 1 5 2.90420 0.00000 + 4 Stretch 1 6 2.60236 0.00001 + 5 Stretch 1 7 2.90437 0.00000 + 6 Stretch 2 6 1.90665 0.00003 + 7 Stretch 2 7 1.86369 -0.00002 + 8 Stretch 3 8 0.77057 -0.00289 + 9 Stretch 4 5 1.86447 -0.00000 + 10 Stretch 4 6 1.90619 0.00001 + 11 Stretch 6 8 2.16536 0.00011 + 12 Bend 1 2 6 85.80322 -0.00001 + 13 Bend 1 2 7 100.40830 0.00001 + 14 Bend 1 4 5 100.42220 0.00000 + 15 Bend 1 4 6 85.85420 0.00000 + 16 Bend 1 5 4 40.42434 -0.00000 + 17 Bend 1 6 8 158.92447 -0.00001 + 18 Bend 1 6 2 47.25199 -0.00000 + 19 Bend 1 6 4 47.21181 -0.00000 + 20 Bend 1 7 2 40.45856 -0.00000 + 21 Bend 2 1 4 91.57285 0.00001 + 22 Bend 2 1 5 100.36192 0.00001 + 23 Bend 2 1 6 46.94479 0.00001 + 24 Bend 2 1 7 39.13314 -0.00001 + 25 Bend 2 6 8 139.01582 0.00000 + 26 Bend 2 6 4 92.13466 -0.00001 + 27 Bend 3 8 6 78.67727 -0.00014 + 28 Bend 4 1 5 39.15345 -0.00000 + 29 Bend 4 1 6 46.93399 0.00000 + 30 Bend 4 1 7 100.44062 0.00001 + 31 Bend 4 6 8 127.64372 0.00000 + 32 Bend 5 1 6 72.90563 -0.00000 + 33 Bend 5 1 7 83.66893 0.00001 + 34 Bend 5 4 6 120.93200 -0.00000 + 35 Bend 6 1 7 72.95300 0.00000 + 36 Bend 6 2 7 121.06850 0.00000 + 37 Torsion 1 2 6 8 150.87035 -0.00001 + 38 Torsion 1 2 6 4 -16.23507 0.00000 + 39 Torsion 1 4 6 8 -153.10248 0.00001 + 40 Torsion 1 4 6 2 16.24590 -0.00000 + 41 Torsion 1 5 4 6 91.40544 0.00001 + 42 Torsion 1 6 8 3 170.10487 0.00002 + 43 Torsion 1 6 2 7 99.62939 0.00001 + 44 Torsion 1 6 4 5 -99.67221 -0.00001 + 45 Torsion 1 7 2 6 -91.36377 0.00000 + 46 Torsion 2 1 4 5 104.55161 -0.00001 + 47 Torsion 2 1 4 6 -16.15766 -0.00000 + 48 Torsion 2 1 5 4 -79.60852 -0.00001 + 49 Torsion 2 1 6 8 -117.39900 0.00000 + 50 Torsion 2 1 6 4 157.62291 0.00000 + 51 Torsion 2 6 8 3 73.86873 0.00003 + 52 Torsion 2 6 1 4 -157.62291 -0.00000 + 53 Torsion 2 6 1 5 -123.01558 -0.00000 + 54 Torsion 2 6 1 7 -34.52686 0.00001 + 55 Torsion 2 6 4 5 -83.42632 -0.00001 + 56 Torsion 2 7 1 4 79.49914 0.00000 + 57 Torsion 2 7 1 5 115.03067 0.00000 + 58 Torsion 2 7 1 6 41.01181 0.00001 + 59 Torsion 3 8 6 4 -122.48892 0.00001 + 60 Torsion 4 1 2 6 16.15474 0.00000 + 61 Torsion 4 1 2 7 -104.68432 -0.00000 + 62 Torsion 4 1 6 8 84.97809 0.00000 + 63 Torsion 4 5 1 6 -41.08299 -0.00000 + 64 Torsion 4 5 1 7 -115.15273 -0.00000 + 65 Torsion 4 6 1 5 34.60733 -0.00000 + 66 Torsion 4 6 1 7 123.09605 0.00001 + 67 Torsion 4 6 2 7 83.39432 0.00001 + 68 Torsion 5 1 2 6 54.56423 -0.00000 + 69 Torsion 5 1 2 7 -66.27483 -0.00000 + 70 Torsion 5 1 4 6 -120.70927 0.00000 + 71 Torsion 5 1 6 8 119.58542 0.00000 + 72 Torsion 5 4 1 6 120.70927 -0.00000 + 73 Torsion 5 4 1 7 66.17788 0.00000 + 74 Torsion 5 4 6 8 107.22530 0.00000 + 75 Torsion 6 1 2 7 -120.83906 -0.00000 + 76 Torsion 6 2 1 7 120.83906 0.00000 + 77 Torsion 6 4 1 7 -54.53140 0.00000 + 78 Torsion 7 1 6 8 -151.92586 0.00001 + 79 Torsion 7 2 6 8 -109.50026 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 24.1 - Time prior to 1st pass: 24.1 + Time after variat. SCF: 14.4 + Time prior to 1st pass: 14.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342061612 -5.19D+01 7.10D-05 3.81D-06 15.0 + 5.24D-05 3.81D-06 + d= 0,ls=0.0,diis 2 -31.9342084042 -2.24D-06 1.86D-05 8.71D-07 15.5 + 1.58D-05 8.55D-07 + d= 0,ls=0.0,diis 3 -31.9342092665 -8.62D-07 1.20D-05 2.32D-08 16.0 + 4.58D-06 1.84D-08 + d= 0,ls=0.0,diis 4 -31.9342092870 -2.05D-08 6.64D-06 5.48D-09 16.5 + 1.05D-06 2.85D-09 + d= 0,ls=0.0,diis 5 -31.9342092960 -8.96D-09 1.44D-06 2.04D-10 17.0 + 2.56D-07 1.23D-10 - Total DFT energy = -31.933997363426 - One electron energy = -78.816588293486 - Coulomb energy = 35.318429528412 - Exchange-Corr. energy = -8.390294296018 - Nuclear repulsion energy = 19.954455697667 + Total DFT energy = -31.934209295960 + One electron energy = -78.881961400886 + Coulomb energy = 35.352164853782 + Exchange-Corr. energy = -8.392087390432 + Nuclear repulsion energy = 19.987674641575 - Numeric. integr. density = 14.999986825236 + Numeric. integr. density = 15.000001236615 - Total iterative time = 4.5s + Total iterative time = 2.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7512 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + Line search: - step= 1.00 grad=-3.9D-05 hess= 2.1D-06 energy= -31.933997 mode=restrict - new step= 4.00 predicted energy= -31.934083 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-3.2D-05 hess= 2.0D-05 energy= -31.934209 mode=downhill + new step= 0.80 predicted energy= -31.934210 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01141479 -0.93681495 1.43208131 - 2 h 1.0000 -1.38645979 0.02426501 0.52860048 - 3 h 1.0000 -0.02343529 3.16352747 -1.02906604 - 4 h 1.0000 1.38417200 0.05695240 0.52689774 - 5 li 3.0000 1.90935447 -1.24677654 -0.71556351 - 6 li 3.0000 -0.01557309 1.28394612 0.08754594 - 7 li 3.0000 -1.88512239 -1.28934578 -0.71396339 - 8 h 1.0000 -0.03487386 3.43130891 -0.30042752 - + 1 li 3.0000 0.13223120 0.96007991 1.42082774 + 2 h 1.0000 -1.36731017 0.17337695 0.52398129 + 3 h 1.0000 -0.56336258 -3.10046727 -0.94886204 + 4 h 1.0000 1.35207573 -0.20648530 0.51653215 + 5 li 3.0000 2.08159798 0.97063383 -0.73187303 + 6 li 3.0000 -0.18170587 -1.25639593 0.09384815 + 7 li 3.0000 -1.75491663 1.50806356 -0.71776208 + 8 h 1.0000 -0.26103669 -3.38478381 -0.29424291 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9897981287 + Effective nuclear repulsion energy (a.u.) 19.9887394684 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0007097883 0.2061319294 -0.0069811854 - - + -0.0151436467 0.0543950812 -0.0141146260 + + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 28.9 - Time prior to 1st pass: 28.9 + Time after variat. SCF: 17.0 + Time prior to 1st pass: 17.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342099426 -5.19D+01 1.42D-05 1.52D-07 17.6 + 1.04D-05 1.52D-07 + d= 0,ls=0.0,diis 2 -31.9342100325 -8.99D-08 3.79D-06 3.47D-08 18.1 + 3.14D-06 3.42D-08 + d= 0,ls=0.0,diis 3 -31.9342100668 -3.43D-08 2.55D-06 9.31D-10 18.6 + 9.31D-07 7.41D-10 + d= 0,ls=0.0,diis 4 -31.9342100676 -7.88D-10 1.41D-06 2.48D-10 19.1 + 2.25D-07 1.30D-10 - Total DFT energy = -31.934082529230 - One electron energy = -78.885469845438 - Coulomb energy = 35.353103119833 - Exchange-Corr. energy = -8.391513932375 - Nuclear repulsion energy = 19.989798128749 + Total DFT energy = -31.934210067584 + One electron energy = -78.883390577353 + Coulomb energy = 35.352838378139 + Exchange-Corr. energy = -8.392397336760 + Nuclear repulsion energy = 19.988739468390 - Numeric. integr. density = 14.999987926983 + Numeric. integr. density = 15.000001222421 - Total iterative time = 4.5s + Total iterative time = 2.0s -------------------------- Expectation value of S2: -------------------------- - = 0.7512 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -1006,20 +1096,20 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.021571 -1.770324 2.706241 0.000042 -0.000189 -0.000559 - 2 h -2.620029 0.045854 0.998910 -0.000711 0.000461 0.000411 - 3 h -0.044286 5.978200 -1.944653 0.000017 -0.000107 -0.000855 - 4 h 2.615706 0.107624 0.995692 0.000682 0.000523 0.000410 - 5 li 3.608157 -2.356066 -1.352219 -0.000375 -0.000360 -0.000077 - 6 li -0.029429 2.426306 0.165438 0.000005 -0.000522 0.000057 - 7 li -3.562365 -2.436510 -1.349195 0.000348 -0.000342 -0.000110 - 8 h -0.065902 6.484234 -0.567726 -0.000008 0.000535 0.000722 - - no constraints, skipping 0.0000000000000000 + 1 li 0.249881 1.814288 2.684975 0.000011 -0.000035 0.000003 + 2 h -2.583842 0.327635 0.990181 -0.000011 0.000060 0.000030 + 3 h -1.064601 -5.859034 -1.793089 0.000067 0.000189 -0.000038 + 4 h 2.555053 -0.390201 0.976104 0.000004 0.000032 0.000022 + 5 li 3.933650 1.834232 -1.383039 0.000002 -0.000012 -0.000008 + 6 li -0.343374 -2.374244 0.177347 -0.000021 0.000087 -0.000116 + 7 li -3.316312 2.849827 -1.356374 -0.000019 -0.000019 0.000016 + 8 h -0.493288 -6.396314 -0.556038 -0.000032 -0.000301 0.000092 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -31.93408253 -1.2D-04 0.00084 0.00012 0.01992 0.06584 36.1 +@ 2 -31.93421007 -1.3D-05 0.00013 0.00002 0.00153 0.00442 20.4 @@ -1028,117 +1118,127 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92198 0.00007 - 2 Stretch 1 4 1.92130 0.00007 - 3 Stretch 1 5 2.88282 -0.00002 - 4 Stretch 1 6 2.59621 0.00009 - 5 Stretch 1 7 2.88559 0.00001 - 6 Stretch 2 6 1.91328 0.00010 - 7 Stretch 2 7 1.87569 0.00013 - 8 Stretch 3 8 0.77637 0.00084 - 9 Stretch 4 5 1.87596 0.00013 - 10 Stretch 4 6 1.91255 0.00008 - 11 Stretch 6 8 2.18222 0.00045 - 12 Bend 1 2 6 85.20811 -0.00002 - 13 Bend 1 2 7 98.89163 -0.00012 - 14 Bend 1 4 5 98.77741 -0.00013 - 15 Bend 1 4 6 85.24711 -0.00001 - 16 Bend 1 5 4 41.19784 0.00005 - 17 Bend 1 6 8 159.04984 0.00004 - 18 Bend 1 6 2 47.53719 0.00000 - 19 Bend 1 6 4 47.51861 -0.00000 - 20 Bend 1 7 2 41.15181 0.00005 - 21 Bend 2 1 4 92.26649 0.00003 - 22 Bend 2 1 5 100.50956 0.00004 - 23 Bend 2 1 6 47.25469 0.00002 - 24 Bend 2 1 7 39.95656 0.00007 - 25 Bend 2 6 8 133.04078 -0.00000 - 26 Bend 2 6 4 92.81160 0.00001 - 27 Bend 3 8 6 80.05645 0.00015 - 28 Bend 4 1 5 40.02475 0.00008 - 29 Bend 4 1 6 47.23429 0.00001 - 30 Bend 4 1 7 100.50972 0.00004 - 31 Bend 4 6 8 132.73581 -0.00000 - 32 Bend 5 1 6 73.32161 0.00005 - 33 Bend 5 1 7 82.27138 -0.00005 - 34 Bend 5 4 6 119.90746 -0.00004 - 35 Bend 6 1 7 73.29247 0.00005 - 36 Bend 6 2 7 119.92520 -0.00004 - 37 Torsion 1 2 6 8 -151.34034 -0.00006 - 38 Torsion 1 2 6 4 15.94858 -0.00004 - 39 Torsion 1 4 6 8 151.39921 0.00006 - 40 Torsion 1 4 6 2 -15.95344 0.00004 - 41 Torsion 1 5 4 6 -89.54694 0.00009 - 42 Torsion 1 6 8 3 178.88958 -0.00000 - 43 Torsion 1 6 2 7 -97.51093 0.00015 - 44 Torsion 1 6 4 5 97.40151 -0.00015 - 45 Torsion 1 7 2 6 89.56983 -0.00009 - 46 Torsion 2 1 4 5 -103.69262 0.00000 - 47 Torsion 2 1 4 6 15.87247 -0.00004 - 48 Torsion 2 1 5 4 80.88899 0.00004 - 49 Torsion 2 1 6 8 101.37801 -0.00003 - 50 Torsion 2 1 6 4 -158.15304 -0.00006 - 51 Torsion 2 6 8 3 -99.40793 0.00001 - 52 Torsion 2 6 1 4 158.15304 0.00006 - 53 Torsion 2 6 1 5 122.42434 -0.00001 - 54 Torsion 2 6 1 7 35.67169 0.00007 - 55 Torsion 2 6 4 5 81.44807 -0.00011 - 56 Torsion 2 7 1 4 -80.86291 -0.00003 - 57 Torsion 2 7 1 5 -116.65457 -0.00008 - 58 Torsion 2 7 1 6 -41.82318 -0.00002 - 59 Torsion 3 8 6 4 98.00250 -0.00001 - 60 Torsion 4 1 2 6 -15.86711 0.00004 - 61 Torsion 4 1 2 7 103.70992 0.00000 - 62 Torsion 4 1 6 8 -100.46896 0.00003 - 63 Torsion 4 5 1 6 41.80454 0.00001 - 64 Torsion 4 5 1 7 116.60374 0.00008 - 65 Torsion 4 6 1 5 -35.72870 -0.00007 - 66 Torsion 4 6 1 7 -122.48135 0.00001 - 67 Torsion 4 6 2 7 -81.56236 0.00010 - 68 Torsion 5 1 2 6 -55.32431 -0.00004 - 69 Torsion 5 1 2 7 64.25272 -0.00008 - 70 Torsion 5 1 4 6 119.56510 -0.00004 - 71 Torsion 5 1 6 8 -136.19766 -0.00004 - 72 Torsion 5 4 1 6 -119.56510 0.00004 - 73 Torsion 5 4 1 7 -64.30569 0.00008 - 74 Torsion 5 4 6 8 -111.19928 -0.00010 - 75 Torsion 6 1 2 7 119.57703 -0.00004 - 76 Torsion 6 2 1 7 -119.57703 0.00004 - 77 Torsion 6 4 1 7 55.25941 0.00004 - 78 Torsion 7 1 6 8 137.04970 0.00004 - 79 Torsion 7 2 6 8 111.14873 0.00009 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91621 -0.00000 + 2 Stretch 1 4 1.91485 -0.00000 + 3 Stretch 1 5 2.90418 0.00000 + 4 Stretch 1 6 2.60234 0.00001 + 5 Stretch 1 7 2.90434 0.00000 + 6 Stretch 2 6 1.90655 0.00002 + 7 Stretch 2 7 1.86375 -0.00001 + 8 Stretch 3 8 0.77509 0.00007 + 9 Stretch 4 5 1.86449 -0.00000 + 10 Stretch 4 6 1.90616 0.00000 + 11 Stretch 6 8 2.16493 0.00010 + 12 Bend 1 2 6 85.80427 -0.00001 + 13 Bend 1 2 7 100.40309 0.00001 + 14 Bend 1 4 5 100.41880 0.00000 + 15 Bend 1 4 6 85.85298 0.00000 + 16 Bend 1 5 4 40.42643 -0.00000 + 17 Bend 1 6 8 158.93510 -0.00001 + 18 Bend 1 6 2 47.25370 -0.00000 + 19 Bend 1 6 4 47.21353 -0.00000 + 20 Bend 1 7 2 40.46093 -0.00000 + 21 Bend 2 1 4 91.56878 0.00001 + 22 Bend 2 1 5 100.36048 0.00000 + 23 Bend 2 1 6 46.94203 0.00001 + 24 Bend 2 1 7 39.13597 -0.00001 + 25 Bend 2 6 8 139.01873 0.00000 + 26 Bend 2 6 4 92.13697 -0.00001 + 27 Bend 3 8 6 78.75921 -0.00013 + 28 Bend 4 1 5 39.15477 -0.00000 + 29 Bend 4 1 6 46.93350 0.00000 + 30 Bend 4 1 7 100.43598 0.00001 + 31 Bend 4 6 8 127.64268 0.00000 + 32 Bend 5 1 6 72.90827 -0.00000 + 33 Bend 5 1 7 83.66442 0.00001 + 34 Bend 5 4 6 120.93717 -0.00000 + 35 Bend 6 1 7 72.95285 0.00000 + 36 Bend 6 2 7 121.06841 0.00000 + 37 Torsion 1 2 6 8 150.88835 -0.00001 + 38 Torsion 1 2 6 4 -16.23887 0.00000 + 39 Torsion 1 4 6 8 -153.11737 0.00001 + 40 Torsion 1 4 6 2 16.24970 -0.00000 + 41 Torsion 1 5 4 6 91.40296 0.00001 + 42 Torsion 1 6 8 3 170.01957 0.00002 + 43 Torsion 1 6 2 7 99.62394 0.00001 + 44 Torsion 1 6 4 5 -99.66766 -0.00001 + 45 Torsion 1 7 2 6 -91.36184 0.00000 + 46 Torsion 2 1 4 5 104.55406 -0.00000 + 47 Torsion 2 1 4 6 -16.16018 -0.00000 + 48 Torsion 2 1 5 4 -79.60424 -0.00001 + 49 Torsion 2 1 6 8 -117.41454 0.00000 + 50 Torsion 2 1 6 4 157.61822 0.00000 + 51 Torsion 2 6 8 3 73.75480 0.00003 + 52 Torsion 2 6 1 4 -157.61822 -0.00000 + 53 Torsion 2 6 1 5 -123.01237 -0.00000 + 54 Torsion 2 6 1 7 -34.52930 0.00001 + 55 Torsion 2 6 4 5 -83.41796 -0.00001 + 56 Torsion 2 7 1 4 79.49960 0.00000 + 57 Torsion 2 7 1 5 115.03256 0.00000 + 58 Torsion 2 7 1 6 41.00962 0.00001 + 59 Torsion 3 8 6 4 -122.57463 0.00001 + 60 Torsion 4 1 2 6 16.15787 -0.00000 + 61 Torsion 4 1 2 7 -104.68116 -0.00000 + 62 Torsion 4 1 6 8 84.96724 0.00000 + 63 Torsion 4 5 1 6 -41.07931 -0.00000 + 64 Torsion 4 5 1 7 -115.15012 -0.00000 + 65 Torsion 4 6 1 5 34.60585 -0.00000 + 66 Torsion 4 6 1 7 123.08892 0.00001 + 67 Torsion 4 6 2 7 83.38507 0.00001 + 68 Torsion 5 1 2 6 54.56793 -0.00000 + 69 Torsion 5 1 2 7 -66.27110 -0.00000 + 70 Torsion 5 1 4 6 -120.71424 0.00000 + 71 Torsion 5 1 6 8 119.57309 0.00000 + 72 Torsion 5 4 1 6 120.71424 -0.00000 + 73 Torsion 5 4 1 7 66.17758 0.00000 + 74 Torsion 5 4 6 8 107.21497 0.00000 + 75 Torsion 6 1 2 7 -120.83903 -0.00000 + 76 Torsion 6 2 1 7 120.83903 0.00000 + 77 Torsion 6 4 1 7 -54.53665 0.00000 + 78 Torsion 7 1 6 8 -151.94384 0.00001 + 79 Torsion 7 2 6 8 -109.48771 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 36.4 - Time prior to 1st pass: 36.4 + Time after variat. SCF: 20.4 + Time prior to 1st pass: 20.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342108804 -5.19D+01 2.07D-05 5.80D-08 21.0 + 1.66D-05 5.71D-08 + d= 0,ls=0.0,diis 2 -31.9342109165 -3.61D-08 8.79D-06 2.83D-09 21.5 + 1.96D-06 1.66D-09 + d= 0,ls=0.0,diis 3 -31.9342109137 2.77D-09 5.79D-06 4.01D-09 22.0 + 9.38D-07 2.13D-09 - Total DFT energy = -31.934142791417 - One electron energy = -79.002693022340 - Coulomb energy = 35.412024131584 - Exchange-Corr. energy = -8.393872442842 - Nuclear repulsion energy = 20.050398542181 + Total DFT energy = -31.934210913740 + One electron energy = -78.883155890517 + Coulomb energy = 35.352711448040 + Exchange-Corr. energy = -8.392388335185 + Nuclear repulsion energy = 19.988621863922 - Numeric. integr. density = 14.999991264402 + Numeric. integr. density = 15.000001216460 - Total iterative time = 4.7s + Total iterative time = 1.5s @@ -1146,65 +1246,61 @@ task dft frequencies numerical Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + Line search: - step= 1.00 grad=-1.2D-04 hess= 5.9D-05 energy= -31.934143 mode=accept - new step= 1.00 predicted energy= -31.934143 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-8.9D-07 hess= 4.2D-08 energy= -31.934211 mode=accept + new step= 1.00 predicted energy= -31.934211 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01098602 -0.93003306 1.43065075 - 2 h 1.0000 -1.37510456 0.02911849 0.52254039 - 3 h 1.0000 -0.02375717 3.12043179 -1.01713879 - 4 h 1.0000 1.37307282 0.06035031 0.52107232 - 5 li 3.0000 1.92571958 -1.22502393 -0.71359095 - 6 li 3.0000 -0.01547103 1.28955845 0.08268784 - 7 li 3.0000 -1.90125187 -1.26751402 -0.71174907 - 8 h 1.0000 -0.03471696 3.41017461 -0.29836748 - + 1 li 3.0000 0.13217568 0.96013079 1.42088814 + 2 h 1.0000 -1.36721069 0.17317161 0.52390759 + 3 h 1.0000 -0.56456501 -3.10117591 -0.94881390 + 4 h 1.0000 1.35218532 -0.20634936 0.51658601 + 5 li 3.0000 2.08161880 0.97097862 -0.73170085 + 6 li 3.0000 -0.18148692 -1.25641587 0.09399027 + 7 li 3.0000 -1.75470238 1.50790467 -0.71793282 + 8 h 1.0000 -0.26044184 -3.38422262 -0.29447515 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 20.0503985422 + Effective nuclear repulsion energy (a.u.) 19.9886218639 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0010540256 0.4177003454 -0.0149247441 - - + -0.0136375187 0.0552146437 -0.0133437908 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934142791417 + Total DFT energy = -31.934210913740 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -1214,20 +1310,20 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.020761 -1.757508 2.703538 0.000026 0.000028 -0.000404 - 2 h -2.598571 0.055026 0.987458 -0.000074 0.000159 0.000090 - 3 h -0.044895 5.896761 -1.922114 0.000011 -0.000447 0.000012 - 4 h 2.594731 0.114046 0.984684 0.000067 0.000178 0.000094 - 5 li 3.639082 -2.314960 -1.348491 -0.000260 -0.000052 0.000098 - 6 li -0.029236 2.436912 0.156257 -0.000013 -0.000069 -0.000164 - 7 li -3.592845 -2.395254 -1.345011 0.000241 -0.000040 0.000081 - 8 h -0.065606 6.444296 -0.563833 0.000001 0.000243 0.000192 - - no constraints, skipping 0.0000000000000000 + 1 li 0.249776 1.814384 2.685089 0.000011 -0.000037 0.000005 + 2 h -2.583654 0.327247 0.990042 -0.000009 0.000054 0.000030 + 3 h -1.066873 -5.860373 -1.792998 0.000065 0.000172 -0.000043 + 4 h 2.555260 -0.389944 0.976206 0.000003 0.000031 0.000020 + 5 li 3.933689 1.834884 -1.382714 0.000002 -0.000012 -0.000009 + 6 li -0.342961 -2.374282 0.177616 -0.000019 0.000095 -0.000106 + 7 li -3.315907 2.849527 -1.356696 -0.000020 -0.000019 0.000013 + 8 h -0.492164 -6.395253 -0.556477 -0.000034 -0.000284 0.000091 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -31.93414279 -6.0D-05 0.00032 0.00006 0.02554 0.08127 43.9 +@ 3 -31.93421091 -8.5D-07 0.00012 0.00002 0.00068 0.00227 23.3 @@ -1236,113 +1332,137 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91465 -0.00006 - 2 Stretch 1 4 1.91402 -0.00006 - 3 Stretch 1 5 2.88981 -0.00014 - 4 Stretch 1 6 2.59698 -0.00008 - 5 Stretch 1 7 2.89144 -0.00012 - 6 Stretch 2 6 1.90546 -0.00008 - 7 Stretch 2 7 1.86589 -0.00003 - 8 Stretch 3 8 0.77505 0.00015 - 9 Stretch 4 5 1.86601 -0.00004 - 10 Stretch 4 6 1.90557 -0.00008 - 11 Stretch 6 8 2.15467 -0.00024 - 12 Bend 1 2 6 85.65837 0.00001 - 13 Bend 1 2 7 99.77417 -0.00004 - 14 Bend 1 4 5 99.71609 -0.00005 - 15 Bend 1 4 6 85.67298 0.00001 - 16 Bend 1 5 4 40.75561 0.00002 - 17 Bend 1 6 8 158.91726 0.00001 - 18 Bend 1 6 2 47.31949 0.00000 - 19 Bend 1 6 4 47.30026 -0.00000 - 20 Bend 1 7 2 40.73541 0.00002 - 21 Bend 2 1 4 91.75214 -0.00002 - 22 Bend 2 1 5 100.30441 -0.00001 - 23 Bend 2 1 6 47.02215 -0.00001 - 24 Bend 2 1 7 39.49042 0.00003 - 25 Bend 2 6 8 133.27377 -0.00000 - 26 Bend 2 6 4 92.30040 0.00000 - 27 Bend 3 8 6 78.22631 -0.00032 - 28 Bend 4 1 5 39.52829 0.00003 - 29 Bend 4 1 6 47.02676 -0.00001 - 30 Bend 4 1 7 100.30682 -0.00001 - 31 Bend 4 6 8 133.00496 -0.00000 - 32 Bend 5 1 6 73.07376 0.00000 - 33 Bend 5 1 7 82.90572 -0.00004 - 34 Bend 5 4 6 120.52617 -0.00002 - 35 Bend 6 1 7 73.04805 0.00000 - 36 Bend 6 2 7 120.54292 -0.00002 - 37 Torsion 1 2 6 8 -151.04979 -0.00002 - 38 Torsion 1 2 6 4 16.20548 -0.00001 - 39 Torsion 1 4 6 8 151.10147 0.00001 - 40 Torsion 1 4 6 2 -16.21063 0.00001 - 41 Torsion 1 5 4 6 -90.69325 0.00002 - 42 Torsion 1 6 8 3 178.98379 -0.00000 - 43 Torsion 1 6 2 7 -98.79415 0.00005 - 44 Torsion 1 6 4 5 98.73502 -0.00005 - 45 Torsion 1 7 2 6 90.71347 -0.00002 - 46 Torsion 2 1 4 5 -104.12935 0.00000 - 47 Torsion 2 1 4 6 16.12510 -0.00002 - 48 Torsion 2 1 5 4 80.12473 -0.00000 - 49 Torsion 2 1 6 8 101.55127 -0.00001 - 50 Torsion 2 1 6 4 -157.70093 -0.00002 - 51 Torsion 2 6 8 3 -99.42723 0.00000 - 52 Torsion 2 6 1 4 157.70093 0.00002 - 53 Torsion 2 6 1 5 122.62472 -0.00002 - 54 Torsion 2 6 1 7 35.04314 0.00003 - 55 Torsion 2 6 4 5 82.52439 -0.00004 - 56 Torsion 2 7 1 4 -80.10669 0.00000 - 57 Torsion 2 7 1 5 -115.75189 -0.00002 - 58 Torsion 2 7 1 6 -41.34343 -0.00000 - 59 Torsion 3 8 6 4 98.11594 -0.00000 - 60 Torsion 4 1 2 6 -16.12635 0.00002 - 61 Torsion 4 1 2 7 104.14357 -0.00000 - 62 Torsion 4 1 6 8 -100.74781 0.00001 - 63 Torsion 4 5 1 6 41.34826 -0.00000 - 64 Torsion 4 5 1 7 115.72868 0.00002 - 65 Torsion 4 6 1 5 -35.07620 -0.00003 - 66 Torsion 4 6 1 7 -122.65779 0.00001 - 67 Torsion 4 6 2 7 -82.58867 0.00003 - 68 Torsion 5 1 2 6 -54.97919 -0.00001 - 69 Torsion 5 1 2 7 65.29072 -0.00003 - 70 Torsion 5 1 4 6 120.25446 -0.00002 - 71 Torsion 5 1 6 8 -135.82401 -0.00002 - 72 Torsion 5 4 1 6 -120.25446 0.00002 - 73 Torsion 5 4 1 7 -65.31601 0.00003 - 74 Torsion 5 4 6 8 -110.16350 -0.00004 - 75 Torsion 6 1 2 7 120.26992 -0.00002 - 76 Torsion 6 2 1 7 -120.26992 0.00002 - 77 Torsion 6 4 1 7 54.93845 0.00001 - 78 Torsion 7 1 6 8 136.59440 0.00002 - 79 Torsion 7 2 6 8 110.15607 0.00003 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91626 -0.00000 + 2 Stretch 1 4 1.91491 -0.00000 + 3 Stretch 1 5 2.90415 0.00000 + 4 Stretch 1 6 2.60233 0.00000 + 5 Stretch 1 7 2.90429 0.00000 + 6 Stretch 2 6 1.90643 0.00002 + 7 Stretch 2 7 1.86382 -0.00001 + 8 Stretch 3 8 0.77509 0.00007 + 9 Stretch 4 5 1.86451 -0.00000 + 10 Stretch 4 6 1.90614 0.00000 + 11 Stretch 6 8 2.16442 0.00010 + 12 Bend 1 2 6 85.80553 -0.00001 + 13 Bend 1 2 7 100.39659 0.00001 + 14 Bend 1 4 5 100.41463 0.00000 + 15 Bend 1 4 6 85.85141 0.00000 + 16 Bend 1 5 4 40.42904 -0.00000 + 17 Bend 1 6 8 158.94854 -0.00001 + 18 Bend 1 6 2 47.25565 -0.00000 + 19 Bend 1 6 4 47.21557 -0.00000 + 20 Bend 1 7 2 40.46389 -0.00000 + 21 Bend 2 1 4 91.56400 0.00001 + 22 Bend 2 1 5 100.35885 0.00000 + 23 Bend 2 1 6 46.93882 0.00001 + 24 Bend 2 1 7 39.13951 -0.00001 + 25 Bend 2 6 8 139.02336 0.00000 + 26 Bend 2 6 4 92.13956 -0.00000 + 27 Bend 3 8 6 78.86206 -0.00012 + 28 Bend 4 1 5 39.15634 -0.00000 + 29 Bend 4 1 6 46.93302 0.00000 + 30 Bend 4 1 7 100.43026 0.00001 + 31 Bend 4 6 8 127.64078 0.00000 + 32 Bend 5 1 6 72.91168 -0.00000 + 33 Bend 5 1 7 83.65880 0.00001 + 34 Bend 5 4 6 120.94376 -0.00000 + 35 Bend 6 1 7 72.95284 0.00000 + 36 Bend 6 2 7 121.06825 0.00000 + 37 Torsion 1 2 6 8 150.91113 -0.00001 + 38 Torsion 1 2 6 4 -16.24376 0.00000 + 39 Torsion 1 4 6 8 -153.13651 0.00001 + 40 Torsion 1 4 6 2 16.25456 -0.00000 + 41 Torsion 1 5 4 6 91.39990 0.00000 + 42 Torsion 1 6 8 3 169.90281 0.00002 + 43 Torsion 1 6 2 7 99.61710 0.00001 + 44 Torsion 1 6 4 5 -99.66205 -0.00001 + 45 Torsion 1 7 2 6 -91.35935 0.00000 + 46 Torsion 2 1 4 5 104.55700 -0.00000 + 47 Torsion 2 1 4 6 -16.16356 -0.00000 + 48 Torsion 2 1 5 4 -79.59915 -0.00001 + 49 Torsion 2 1 6 8 -117.43641 0.00000 + 50 Torsion 2 1 6 4 157.61213 0.00000 + 51 Torsion 2 6 8 3 73.59981 0.00003 + 52 Torsion 2 6 1 4 -157.61213 -0.00000 + 53 Torsion 2 6 1 5 -123.00827 -0.00000 + 54 Torsion 2 6 1 7 -34.53234 0.00001 + 55 Torsion 2 6 4 5 -83.40749 -0.00001 + 56 Torsion 2 7 1 4 79.50058 0.00000 + 57 Torsion 2 7 1 5 115.03519 0.00000 + 58 Torsion 2 7 1 6 41.00708 0.00001 + 59 Torsion 3 8 6 4 -122.69370 0.00001 + 60 Torsion 4 1 2 6 16.16198 0.00000 + 61 Torsion 4 1 2 7 -104.67694 -0.00000 + 62 Torsion 4 1 6 8 84.95146 0.00000 + 63 Torsion 4 5 1 6 -41.07473 -0.00000 + 64 Torsion 4 5 1 7 -115.14705 -0.00000 + 65 Torsion 4 6 1 5 34.60386 -0.00000 + 66 Torsion 4 6 1 7 123.07979 0.00001 + 67 Torsion 4 6 2 7 83.37335 0.00001 + 68 Torsion 5 1 2 6 54.57273 -0.00000 + 69 Torsion 5 1 2 7 -66.26620 -0.00000 + 70 Torsion 5 1 4 6 -120.72056 0.00000 + 71 Torsion 5 1 6 8 119.55532 0.00000 + 72 Torsion 5 4 1 6 120.72056 -0.00000 + 73 Torsion 5 4 1 7 66.17705 0.00000 + 74 Torsion 5 4 6 8 107.20144 0.00000 + 75 Torsion 6 1 2 7 -120.83892 -0.00000 + 76 Torsion 6 2 1 7 120.83892 0.00000 + 77 Torsion 6 4 1 7 -54.54351 0.00000 + 78 Torsion 7 1 6 8 -151.96875 0.00001 + 79 Torsion 7 2 6 8 -109.47177 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 44.1 - Time prior to 1st pass: 44.1 + Time after variat. SCF: 23.3 + Time prior to 1st pass: 23.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342057168 -5.19D+01 3.53D-04 1.93D-05 23.9 + 2.88D-04 1.90D-05 + d= 0,ls=0.0,diis 2 -31.9342178248 -1.21D-05 1.45D-04 8.04D-07 24.4 + 3.26D-05 4.60D-07 + d= 0,ls=0.0,diis 3 -31.9342170602 7.65D-07 9.62D-05 1.12D-06 24.9 + 1.57D-05 5.83D-07 + d= 0,ls=0.0,diis 4 -31.9342188408 -1.78D-06 1.66D-05 4.30D-08 25.3 + 4.31D-06 2.64D-08 + d= 0,ls=0.0,diis 5 -31.9342189092 -6.84D-08 1.88D-06 4.17D-10 25.9 + 3.85D-07 2.62D-10 + d= 0,ls=0.0,diis 6 -31.9342189096 -4.31D-10 6.81D-07 7.71D-11 26.4 + 1.60D-07 4.93D-11 - Total DFT energy = -31.934146992246 - One electron energy = -78.986917524224 - Coulomb energy = 35.404308546985 - Exchange-Corr. energy = -8.393742463397 - Nuclear repulsion energy = 20.042204448390 + Total DFT energy = -31.934218909630 + One electron energy = -78.881950523374 + Coulomb energy = 35.352214303498 + Exchange-Corr. energy = -8.392381072612 + Nuclear repulsion energy = 19.987898382859 - Numeric. integr. density = 14.999991323927 + Numeric. integr. density = 15.000001028941 - Total iterative time = 3.3s + Total iterative time = 3.1s @@ -1350,61 +1470,65 @@ task dft frequencies numerical Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + Line search: - step= 1.00 grad=-4.8D-06 hess= 6.3D-07 energy= -31.934147 mode=accept - new step= 1.00 predicted energy= -31.934147 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-1.5D-05 hess= 7.2D-06 energy= -31.934219 mode=accept + new step= 1.00 predicted energy= -31.934219 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 4 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01098149 -0.93112166 1.43096472 - 2 h 1.0000 -1.37557297 0.02806763 0.52292109 - 3 h 1.0000 -0.02384381 3.12580445 -1.01874919 - 4 h 1.0000 1.37356780 0.05928688 0.52145925 - 5 li 3.0000 1.92621453 -1.22642202 -0.71331879 - 6 li 3.0000 -0.01543557 1.28869927 0.08300138 - 7 li 3.0000 -1.90171378 -1.26890612 -0.71148320 - 8 h 1.0000 -0.03472088 3.41165421 -0.29869024 - + 1 li 3.0000 0.13101695 0.96067069 1.42186655 + 2 h 1.0000 -1.36547408 0.16913899 0.52225986 + 3 h 1.0000 -0.58664315 -3.11284389 -0.94647162 + 4 h 1.0000 1.35415006 -0.20417661 0.51744005 + 5 li 3.0000 2.08197995 0.97715847 -0.72848060 + 6 li 3.0000 -0.17744222 -1.25716052 0.09621003 + 7 li 3.0000 -1.75077832 1.50498603 -0.72104752 + 8 h 1.0000 -0.24923623 -3.37375124 -0.29932747 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 20.0422044484 + Effective nuclear repulsion energy (a.u.) 19.9878983829 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0008122287 0.3997934011 -0.0105196668 - - + 0.0134656230 0.0667663938 -0.0008575114 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934146992246 + Total DFT energy = -31.934218909630 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -1414,20 +1538,20 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.020752 -1.759565 2.704131 0.000026 0.000029 -0.000394 - 2 h -2.599456 0.053040 0.988178 -0.000100 0.000153 0.000100 - 3 h -0.045058 5.906914 -1.925157 0.000007 -0.000294 0.000153 - 4 h 2.595667 0.112036 0.985415 0.000093 0.000173 0.000104 - 5 li 3.640018 -2.317602 -1.347977 -0.000251 -0.000059 0.000086 - 6 li -0.029169 2.435289 0.156850 -0.000012 -0.000118 -0.000124 - 7 li -3.593718 -2.397885 -1.344508 0.000233 -0.000048 0.000069 - 8 h -0.065613 6.447092 -0.564443 0.000004 0.000163 0.000006 - - no constraints, skipping 0.0000000000000000 + 1 li 0.247586 1.815404 2.686938 0.000014 -0.000013 0.000022 + 2 h -2.580372 0.319626 0.986928 0.000017 -0.000049 0.000036 + 3 h -1.108595 -5.882422 -1.788572 0.000011 -0.000091 -0.000170 + 4 h 2.558973 -0.385838 0.977820 -0.000004 0.000011 -0.000006 + 5 li 3.934372 1.846562 -1.376629 0.000001 0.000011 -0.000010 + 6 li -0.335317 -2.375689 0.181811 0.000009 0.000142 0.000035 + 7 li -3.308491 2.844011 -1.362582 -0.000004 0.000007 -0.000021 + 8 h -0.470988 -6.375465 -0.565647 -0.000044 -0.000018 0.000114 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -31.93414699 -4.2D-06 0.00026 0.00005 0.00254 0.01016 50.4 +@ 4 -31.93421891 -8.0D-06 0.00012 0.00002 0.01235 0.04127 27.7 @@ -1436,117 +1560,135 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91497 -0.00005 - 2 Stretch 1 4 1.91435 -0.00006 - 3 Stretch 1 5 2.89020 -0.00012 - 4 Stretch 1 6 2.59717 -0.00007 - 5 Stretch 1 7 2.89181 -0.00011 - 6 Stretch 2 6 1.90596 -0.00007 - 7 Stretch 2 7 1.86620 -0.00002 - 8 Stretch 3 8 0.77480 -0.00003 - 9 Stretch 4 5 1.86632 -0.00003 - 10 Stretch 4 6 1.90605 -0.00007 - 11 Stretch 6 8 2.15708 -0.00016 - 12 Bend 1 2 6 85.64346 0.00001 - 13 Bend 1 2 7 99.76892 -0.00004 - 14 Bend 1 4 5 99.71158 -0.00005 - 15 Bend 1 4 6 85.65827 0.00001 - 16 Bend 1 5 4 40.75817 0.00002 - 17 Bend 1 6 8 158.92554 0.00001 - 18 Bend 1 6 2 47.32406 0.00000 - 19 Bend 1 6 4 47.30520 -0.00000 - 20 Bend 1 7 2 40.73814 0.00002 - 21 Bend 2 1 4 91.77327 -0.00001 - 22 Bend 2 1 5 100.32222 -0.00001 - 23 Bend 2 1 6 47.03248 -0.00001 - 24 Bend 2 1 7 39.49294 0.00003 - 25 Bend 2 6 8 133.26805 -0.00000 - 26 Bend 2 6 4 92.31136 0.00000 - 27 Bend 3 8 6 78.53460 -0.00026 - 28 Bend 4 1 5 39.53026 0.00003 - 29 Bend 4 1 6 47.03653 -0.00001 - 30 Bend 4 1 7 100.32470 -0.00001 - 31 Bend 4 6 8 133.00171 -0.00000 - 32 Bend 5 1 6 73.08251 0.00001 - 33 Bend 5 1 7 82.91759 -0.00004 - 34 Bend 5 4 6 120.52677 -0.00002 - 35 Bend 6 1 7 73.05760 0.00001 - 36 Bend 6 2 7 120.54337 -0.00002 - 37 Torsion 1 2 6 8 -151.06370 -0.00002 - 38 Torsion 1 2 6 4 16.20060 -0.00001 - 39 Torsion 1 4 6 8 151.11492 0.00001 - 40 Torsion 1 4 6 2 -16.20565 0.00001 - 41 Torsion 1 5 4 6 -90.67341 0.00002 - 42 Torsion 1 6 8 3 178.99168 -0.00000 - 43 Torsion 1 6 2 7 -98.77933 0.00005 - 44 Torsion 1 6 4 5 98.72119 -0.00005 - 45 Torsion 1 7 2 6 90.69292 -0.00002 - 46 Torsion 2 1 4 5 -104.13097 0.00001 - 47 Torsion 2 1 4 6 16.12178 -0.00001 - 48 Torsion 2 1 5 4 80.13728 0.00000 - 49 Torsion 2 1 6 8 101.54302 -0.00001 - 50 Torsion 2 1 6 4 -157.70986 -0.00002 - 51 Torsion 2 6 8 3 -99.41590 0.00000 - 52 Torsion 2 6 1 4 157.70986 0.00002 - 53 Torsion 2 6 1 5 122.63315 -0.00001 - 54 Torsion 2 6 1 7 35.04403 0.00003 - 55 Torsion 2 6 4 5 82.51553 -0.00004 - 56 Torsion 2 7 1 4 -80.11937 -0.00000 - 57 Torsion 2 7 1 5 -115.76418 -0.00002 - 58 Torsion 2 7 1 6 -41.35032 -0.00000 - 59 Torsion 3 8 6 4 98.11355 -0.00000 - 60 Torsion 4 1 2 6 -16.12287 0.00002 - 61 Torsion 4 1 2 7 104.14513 -0.00000 - 62 Torsion 4 1 6 8 -100.74712 0.00001 - 63 Torsion 4 5 1 6 41.35480 0.00000 - 64 Torsion 4 5 1 7 115.74150 0.00002 - 65 Torsion 4 6 1 5 -35.07671 -0.00003 - 66 Torsion 4 6 1 7 -122.66583 0.00001 - 67 Torsion 4 6 2 7 -82.57873 0.00003 - 68 Torsion 5 1 2 6 -54.97991 -0.00001 - 69 Torsion 5 1 2 7 65.28809 -0.00003 - 70 Torsion 5 1 4 6 120.25274 -0.00002 - 71 Torsion 5 1 6 8 -135.82383 -0.00002 - 72 Torsion 5 4 1 6 -120.25274 0.00002 - 73 Torsion 5 4 1 7 -65.31286 0.00003 - 74 Torsion 5 4 6 8 -110.16390 -0.00004 - 75 Torsion 6 1 2 7 120.26800 -0.00002 - 76 Torsion 6 2 1 7 -120.26800 0.00002 - 77 Torsion 6 4 1 7 54.93988 0.00001 - 78 Torsion 7 1 6 8 136.58705 0.00002 - 79 Torsion 7 2 6 8 110.15697 0.00003 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91711 0.00000 + 2 Stretch 1 4 1.91596 -0.00001 + 3 Stretch 1 5 2.90354 0.00000 + 4 Stretch 1 6 2.60217 -0.00001 + 5 Stretch 1 7 2.90336 0.00001 + 6 Stretch 2 6 1.90454 -0.00002 + 7 Stretch 2 7 1.86514 0.00001 + 8 Stretch 3 8 0.77506 0.00010 + 9 Stretch 4 5 1.86483 0.00001 + 10 Stretch 4 6 1.90578 0.00000 + 11 Stretch 6 8 2.15443 0.00012 + 12 Bend 1 2 6 85.82781 0.00000 + 13 Bend 1 2 7 100.27373 -0.00000 + 14 Bend 1 4 5 100.33504 0.00000 + 15 Bend 1 4 6 85.82545 -0.00000 + 16 Bend 1 5 4 40.47875 -0.00000 + 17 Bend 1 6 8 159.19784 -0.00000 + 18 Bend 1 6 2 47.28877 0.00001 + 19 Bend 1 6 4 47.25153 -0.00000 + 20 Bend 1 7 2 40.52043 -0.00000 + 21 Bend 2 1 4 91.47839 -0.00000 + 22 Bend 2 1 5 100.33034 -0.00000 + 23 Bend 2 1 6 46.88342 -0.00001 + 24 Bend 2 1 7 39.20584 0.00000 + 25 Bend 2 6 8 139.11505 -0.00001 + 26 Bend 2 6 4 92.18281 0.00000 + 27 Bend 3 8 6 80.62370 0.00011 + 28 Bend 4 1 5 39.18621 0.00000 + 29 Bend 4 1 6 46.92302 0.00000 + 30 Bend 4 1 7 100.33134 -0.00000 + 31 Bend 4 6 8 127.60242 0.00000 + 32 Bend 5 1 6 72.97423 0.00001 + 33 Bend 5 1 7 83.55906 -0.00000 + 34 Bend 5 4 6 121.06440 -0.00000 + 35 Bend 6 1 7 72.95919 -0.00001 + 36 Bend 6 2 7 121.07196 -0.00000 + 37 Torsion 1 2 6 8 151.33421 -0.00000 + 38 Torsion 1 2 6 4 -16.33313 0.00000 + 39 Torsion 1 4 6 8 -153.49323 0.00001 + 40 Torsion 1 4 6 2 16.34321 0.00000 + 41 Torsion 1 5 4 6 91.34482 -0.00000 + 42 Torsion 1 6 8 3 167.70282 0.00002 + 43 Torsion 1 6 2 7 99.48707 0.00000 + 44 Torsion 1 6 4 5 -99.55704 -0.00000 + 45 Torsion 1 7 2 6 -91.31189 -0.00000 + 46 Torsion 2 1 4 5 104.61036 0.00000 + 47 Torsion 2 1 4 6 -16.22654 0.00000 + 48 Torsion 2 1 5 4 -79.50797 0.00000 + 49 Torsion 2 1 6 8 -117.85816 0.00001 + 50 Torsion 2 1 6 4 157.50021 0.00000 + 51 Torsion 2 6 8 3 70.67576 0.00002 + 52 Torsion 2 6 1 4 -157.50021 -0.00000 + 53 Torsion 2 6 1 5 -122.93207 0.00000 + 54 Torsion 2 6 1 7 -34.58517 -0.00000 + 55 Torsion 2 6 4 5 -83.21383 -0.00000 + 56 Torsion 2 7 1 4 79.51478 -0.00000 + 57 Torsion 2 7 1 5 115.07995 0.00000 + 58 Torsion 2 7 1 6 40.95796 -0.00001 + 59 Torsion 3 8 6 4 -124.95253 0.00002 + 60 Torsion 4 1 2 6 16.23733 0.00000 + 61 Torsion 4 1 2 7 -104.60621 0.00000 + 62 Torsion 4 1 6 8 84.64163 0.00001 + 63 Torsion 4 5 1 6 -40.98959 -0.00000 + 64 Torsion 4 5 1 7 -115.09539 0.00000 + 65 Torsion 4 6 1 5 34.56814 0.00000 + 66 Torsion 4 6 1 7 122.91504 -0.00000 + 67 Torsion 4 6 2 7 83.15394 0.00000 + 68 Torsion 5 1 2 6 54.66202 0.00000 + 69 Torsion 5 1 2 7 -66.18152 0.00000 + 70 Torsion 5 1 4 6 -120.83690 0.00000 + 71 Torsion 5 1 6 8 119.20977 0.00001 + 72 Torsion 5 4 1 6 120.83690 -0.00000 + 73 Torsion 5 4 1 7 66.16557 -0.00000 + 74 Torsion 5 4 6 8 106.94973 0.00000 + 75 Torsion 6 1 2 7 -120.84354 0.00000 + 76 Torsion 6 2 1 7 120.84354 -0.00000 + 77 Torsion 6 4 1 7 -54.67133 0.00000 + 78 Torsion 7 1 6 8 -152.44332 0.00000 + 79 Torsion 7 2 6 8 -109.17872 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 50.6 - Time prior to 1st pass: 50.7 + Time after variat. SCF: 27.8 + Time prior to 1st pass: 27.8 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342193640 -5.19D+01 3.98D-05 5.64D-07 28.3 + 2.86D-05 5.57D-07 + d= 0,ls=0.0,diis 2 -31.9342197138 -3.50D-07 2.24D-05 2.27D-08 28.8 + 4.25D-06 1.31D-08 + d= 0,ls=0.0,diis 3 -31.9342196982 1.56D-08 1.56D-05 2.87D-08 29.3 + 2.47D-06 1.48D-08 + d= 0,ls=0.0,diis 4 -31.9342197426 -4.44D-08 2.96D-06 1.40D-09 29.8 + 6.09D-07 8.81D-10 + d= 0,ls=0.0,diis 5 -31.9342197449 -2.29D-09 2.91D-07 9.71D-12 30.2 + 5.80D-08 5.19D-12 - Total DFT energy = -31.934158967311 - One electron energy = -78.932995397140 - Coulomb energy = 35.377738977348 - Exchange-Corr. energy = -8.393214275739 - Nuclear repulsion energy = 20.014311728219 + Total DFT energy = -31.934219744902 + One electron energy = -78.884500276314 + Coulomb energy = 35.353430480295 + Exchange-Corr. energy = -8.392444075863 + Nuclear repulsion energy = 19.989294126980 - Numeric. integr. density = 14.999992250786 + Numeric. integr. density = 15.000000986021 - Total iterative time = 5.7s + Total iterative time = 2.5s @@ -1554,82 +1696,65 @@ task dft frequencies numerical Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + Line search: - step= 1.00 grad=-1.9D-05 hess= 6.6D-06 energy= -31.934159 mode=downhill - new step= 1.40 predicted energy= -31.934160 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-9.5D-07 hess= 1.2D-07 energy= -31.934220 mode=accept + new step= 1.00 predicted energy= -31.934220 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 5 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01078429 -0.93667621 1.43263431 - 2 h 1.0000 -1.37499900 0.02233798 0.52352635 - 3 h 1.0000 -0.02461167 3.14846504 -1.02673685 - 4 h 1.0000 1.37328982 0.05292220 0.52219485 - 5 li 3.0000 1.93594331 -1.22847040 -0.71068763 - 6 li 3.0000 -0.01512485 1.28469226 0.08374992 - 7 li 3.0000 -1.91111095 -1.27086079 -0.70882206 - 8 h 1.0000 -0.03469411 3.41465254 -0.29975387 - + 1 li 3.0000 0.13071375 0.96043864 1.42190494 + 2 h 1.0000 -1.36527453 0.16825667 0.52178864 + 3 h 1.0000 -0.59038263 -3.11320756 -0.94511812 + 4 h 1.0000 1.35444317 -0.20410481 0.51753317 + 5 li 3.0000 2.08207981 0.97783781 -0.72794708 + 6 li 3.0000 -0.17672816 -1.25757092 0.09634400 + 7 li 3.0000 -1.75028005 1.50429728 -0.72160990 + 8 h 1.0000 -0.24699840 -3.37192519 -0.30044635 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 20.0031487718 + Effective nuclear repulsion energy (a.u.) 19.9892941270 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0008700843 0.3485266856 0.0186215279 - - + 0.0172790126 0.0643027195 -0.0003152089 + + NWChem DFT Module ----------------- + + + + The DFT is already converged - - Caching 1-el integrals - Time after variat. SCF: 56.8 - Time prior to 1st pass: 56.8 - - - Total DFT energy = -31.934160131816 - One electron energy = -78.911408221321 - Coulomb energy = 35.367105787571 - Exchange-Corr. energy = -8.393006469893 - Nuclear repulsion energy = 20.003148771827 - - Numeric. integr. density = 14.999992659469 - - Total iterative time = 4.3s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) + Total DFT energy = -31.934219744902 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -1639,20 +1764,20 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.020379 -1.770061 2.707286 0.000017 0.000058 -0.000233 - 2 h -2.598371 0.042213 0.989321 -0.000079 0.000025 0.000059 - 3 h -0.046509 5.949736 -1.940251 -0.000001 0.000203 0.000361 - 4 h 2.595141 0.100008 0.986805 0.000079 0.000034 0.000062 - 5 li 3.658402 -2.321472 -1.343005 -0.000138 -0.000025 0.000059 - 6 li -0.028582 2.427716 0.158264 -0.000015 -0.000220 0.000041 - 7 li -3.611476 -2.401579 -1.339479 0.000126 -0.000019 0.000049 - 8 h -0.065562 6.452758 -0.566453 0.000010 -0.000056 -0.000398 - - no constraints, skipping 0.0000000000000000 + 1 li 0.247013 1.814966 2.687011 0.000013 -0.000010 0.000025 + 2 h -2.579995 0.317959 0.986038 0.000018 -0.000061 0.000035 + 3 h -1.115661 -5.883109 -1.786014 0.000053 -0.000142 -0.000091 + 4 h 2.559526 -0.385702 0.977996 -0.000005 0.000008 -0.000010 + 5 li 3.934560 1.847846 -1.375621 0.000001 0.000013 -0.000009 + 6 li -0.333968 -2.376464 0.182064 0.000013 0.000131 0.000043 + 7 li -3.307550 2.842710 -1.363645 -0.000002 0.000010 -0.000025 + 8 h -0.466759 -6.372015 -0.567761 -0.000092 0.000051 0.000032 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -31.93416013 -1.3D-05 0.00041 0.00005 0.01169 0.04286 64.0 +@ 5 -31.93421974 -8.4D-07 0.00012 0.00002 0.00209 0.00705 31.6 @@ -1661,117 +1786,137 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91483 -0.00003 - 2 Stretch 1 4 1.91432 -0.00003 - 3 Stretch 1 5 2.89572 -0.00007 - 4 Stretch 1 6 2.59897 -0.00003 - 5 Stretch 1 7 2.89676 -0.00006 - 6 Stretch 2 6 1.90688 -0.00001 - 7 Stretch 2 7 1.86506 -0.00002 - 8 Stretch 3 8 0.77425 -0.00041 - 9 Stretch 4 5 1.86509 -0.00003 - 10 Stretch 4 6 1.90714 -0.00002 - 11 Stretch 6 8 2.16430 0.00015 - 12 Bend 1 2 6 85.69533 0.00000 - 13 Bend 1 2 7 100.04774 -0.00002 - 14 Bend 1 4 5 100.01679 -0.00002 - 15 Bend 1 4 6 85.70238 0.00000 - 16 Bend 1 5 4 40.61771 0.00001 - 17 Bend 1 6 8 158.94033 0.00001 - 18 Bend 1 6 2 47.28083 -0.00000 - 19 Bend 1 6 4 47.26486 -0.00001 - 20 Bend 1 7 2 40.60858 0.00001 - 21 Bend 2 1 4 91.74169 0.00001 - 22 Bend 2 1 5 100.38141 0.00001 - 23 Bend 2 1 6 47.02384 0.00000 - 24 Bend 2 1 7 39.34368 0.00001 - 25 Bend 2 6 8 133.30751 0.00000 - 26 Bend 2 6 4 92.21130 -0.00001 - 27 Bend 3 8 6 80.09088 0.00005 - 28 Bend 4 1 5 39.36550 0.00001 - 29 Bend 4 1 6 47.03276 0.00000 - 30 Bend 4 1 7 100.38527 0.00001 - 31 Bend 4 6 8 133.07416 0.00000 - 32 Bend 5 1 6 73.05831 0.00001 - 33 Bend 5 1 7 83.23994 -0.00001 - 34 Bend 5 4 6 120.75686 -0.00001 - 35 Bend 6 1 7 73.04073 0.00001 - 36 Bend 6 2 7 120.77195 -0.00001 - 37 Torsion 1 2 6 8 -151.06421 -0.00001 - 38 Torsion 1 2 6 4 16.25699 -0.00001 - 39 Torsion 1 4 6 8 151.10909 0.00000 - 40 Torsion 1 4 6 2 -16.26129 0.00001 - 41 Torsion 1 5 4 6 -90.94882 0.00001 - 42 Torsion 1 6 8 3 179.08890 -0.00000 - 43 Torsion 1 6 2 7 -99.13783 0.00002 - 44 Torsion 1 6 4 5 99.10568 -0.00003 - 45 Torsion 1 7 2 6 90.96185 -0.00001 - 46 Torsion 2 1 4 5 -104.31043 0.00000 - 47 Torsion 2 1 4 6 16.18721 -0.00000 - 48 Torsion 2 1 5 4 79.94536 0.00001 - 49 Torsion 2 1 6 8 101.54151 -0.00000 - 50 Torsion 2 1 6 4 -157.61333 -0.00001 - 51 Torsion 2 6 8 3 -99.33496 -0.00000 - 52 Torsion 2 6 1 4 157.61333 0.00001 - 53 Torsion 2 6 1 5 122.77182 -0.00001 - 54 Torsion 2 6 1 7 34.82070 0.00001 - 55 Torsion 2 6 4 5 82.84439 -0.00002 - 56 Torsion 2 7 1 4 -79.93167 -0.00001 - 57 Torsion 2 7 1 5 -115.52009 -0.00002 - 58 Torsion 2 7 1 6 -41.22194 -0.00000 - 59 Torsion 3 8 6 4 98.13751 0.00000 - 60 Torsion 4 1 2 6 -16.18963 0.00000 - 61 Torsion 4 1 2 7 104.32272 -0.00000 - 62 Torsion 4 1 6 8 -100.84516 0.00000 - 63 Torsion 4 5 1 6 41.23211 0.00000 - 64 Torsion 4 5 1 7 115.51122 0.00002 - 65 Torsion 4 6 1 5 -34.84151 -0.00001 - 66 Torsion 4 6 1 7 -122.79263 0.00000 - 67 Torsion 4 6 2 7 -82.88084 0.00002 - 68 Torsion 5 1 2 6 -54.85806 -0.00001 - 69 Torsion 5 1 2 7 65.65429 -0.00002 - 70 Torsion 5 1 4 6 120.49764 -0.00001 - 71 Torsion 5 1 6 8 -135.68667 -0.00001 - 72 Torsion 5 4 1 6 -120.49764 0.00001 - 73 Torsion 5 4 1 7 -65.66522 0.00002 - 74 Torsion 5 4 6 8 -109.78523 -0.00002 - 75 Torsion 6 1 2 7 120.51235 -0.00001 - 76 Torsion 6 2 1 7 -120.51235 0.00001 - 77 Torsion 6 4 1 7 54.83242 0.00001 - 78 Torsion 7 1 6 8 136.36221 0.00001 - 79 Torsion 7 2 6 8 109.79796 0.00002 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91722 0.00000 + 2 Stretch 1 4 1.91613 -0.00001 + 3 Stretch 1 5 2.90345 0.00000 + 4 Stretch 1 6 2.60215 -0.00001 + 5 Stretch 1 7 2.90320 0.00001 + 6 Stretch 2 6 1.90437 -0.00003 + 7 Stretch 2 7 1.86528 0.00002 + 8 Stretch 3 8 0.77489 0.00000 + 9 Stretch 4 5 1.86485 0.00001 + 10 Stretch 4 6 1.90570 0.00000 + 11 Stretch 6 8 2.15241 0.00010 + 12 Bend 1 2 6 85.82853 0.00001 + 13 Bend 1 2 7 100.25693 -0.00000 + 14 Bend 1 4 5 100.32396 0.00000 + 15 Bend 1 4 6 85.82224 -0.00000 + 16 Bend 1 5 4 40.48634 -0.00000 + 17 Bend 1 6 8 159.23933 -0.00000 + 18 Bend 1 6 2 47.29297 0.00001 + 19 Bend 1 6 4 47.25719 -0.00000 + 20 Bend 1 7 2 40.52870 -0.00000 + 21 Bend 2 1 4 91.46801 -0.00001 + 22 Bend 2 1 5 100.32694 -0.00000 + 23 Bend 2 1 6 46.87849 -0.00001 + 24 Bend 2 1 7 39.21437 0.00000 + 25 Bend 2 6 8 139.13762 -0.00001 + 26 Bend 2 6 4 92.18893 0.00000 + 27 Bend 3 8 6 80.78505 0.00012 + 28 Bend 4 1 5 39.18970 0.00000 + 29 Bend 4 1 6 46.92058 0.00001 + 30 Bend 4 1 7 100.32071 -0.00001 + 31 Bend 4 6 8 127.58945 0.00000 + 32 Bend 5 1 6 72.98170 0.00001 + 33 Bend 5 1 7 83.54807 -0.00001 + 34 Bend 5 4 6 121.08146 -0.00000 + 35 Bend 6 1 7 72.96328 -0.00001 + 36 Bend 6 2 7 121.07627 -0.00000 + 37 Torsion 1 2 6 8 151.40542 -0.00000 + 38 Torsion 1 2 6 4 -16.34616 0.00000 + 39 Torsion 1 4 6 8 -153.55608 0.00001 + 40 Torsion 1 4 6 2 16.35586 0.00000 + 41 Torsion 1 5 4 6 91.33764 -0.00000 + 42 Torsion 1 6 8 3 167.28825 0.00002 + 43 Torsion 1 6 2 7 99.46798 -0.00000 + 44 Torsion 1 6 4 5 -99.54264 -0.00000 + 45 Torsion 1 7 2 6 -91.30338 -0.00000 + 46 Torsion 2 1 4 5 104.61696 0.00000 + 47 Torsion 2 1 4 6 -16.23648 0.00000 + 48 Torsion 2 1 5 4 -79.49677 0.00001 + 49 Torsion 2 1 6 8 -117.94731 0.00001 + 50 Torsion 2 1 6 4 157.48404 0.00000 + 51 Torsion 2 6 8 3 70.12269 0.00002 + 52 Torsion 2 6 1 4 -157.48404 -0.00000 + 53 Torsion 2 6 1 5 -122.92134 0.00000 + 54 Torsion 2 6 1 7 -34.58982 -0.00001 + 55 Torsion 2 6 4 5 -83.18678 -0.00000 + 56 Torsion 2 7 1 4 79.51493 -0.00000 + 57 Torsion 2 7 1 5 115.08357 0.00000 + 58 Torsion 2 7 1 6 40.95074 -0.00001 + 59 Torsion 3 8 6 4 -125.39500 0.00002 + 60 Torsion 4 1 2 6 16.24795 0.00000 + 61 Torsion 4 1 2 7 -104.59970 0.00000 + 62 Torsion 4 1 6 8 84.56865 0.00001 + 63 Torsion 4 5 1 6 -40.97703 -0.00000 + 64 Torsion 4 5 1 7 -115.09003 0.00000 + 65 Torsion 4 6 1 5 34.56270 0.00000 + 66 Torsion 4 6 1 7 122.89422 -0.00000 + 67 Torsion 4 6 2 7 83.12182 0.00000 + 68 Torsion 5 1 2 6 54.67417 0.00000 + 69 Torsion 5 1 2 7 -66.17347 0.00000 + 70 Torsion 5 1 4 6 -120.85344 0.00000 + 71 Torsion 5 1 6 8 119.13135 0.00001 + 72 Torsion 5 4 1 6 120.85344 -0.00000 + 73 Torsion 5 4 1 7 66.16406 -0.00000 + 74 Torsion 5 4 6 8 106.90128 0.00000 + 75 Torsion 6 1 2 7 -120.84765 0.00000 + 76 Torsion 6 2 1 7 120.84765 -0.00000 + 77 Torsion 6 4 1 7 -54.68938 0.00000 + 78 Torsion 7 1 6 8 -152.53713 0.00000 + 79 Torsion 7 2 6 8 -109.12660 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 64.2 - Time prior to 1st pass: 64.2 + Time after variat. SCF: 31.7 + Time prior to 1st pass: 31.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342119042 -5.19D+01 1.80D-04 1.78D-05 32.2 + 1.13D-04 1.76D-05 + d= 0,ls=0.0,diis 2 -31.9342230614 -1.12D-05 1.10D-04 5.90D-07 32.7 + 1.99D-05 3.46D-07 + d= 0,ls=0.0,diis 3 -31.9342227135 3.48D-07 7.84D-05 7.15D-07 33.2 + 1.23D-05 3.60D-07 + d= 0,ls=0.0,diis 4 -31.9342238049 -1.09D-06 1.60D-05 4.17D-08 33.7 + 3.15D-06 2.65D-08 + d= 0,ls=0.0,diis 5 -31.9342238738 -6.89D-08 1.58D-06 2.86D-10 34.2 + 3.00D-07 1.48D-10 + d= 0,ls=0.0,diis 6 -31.9342238741 -3.01D-10 5.01D-07 2.96D-11 34.7 + 1.05D-07 1.71D-11 - Total DFT energy = -31.934162844833 - One electron energy = -78.913511108952 - Coulomb energy = 35.368322584820 - Exchange-Corr. energy = -8.393033182256 - Nuclear repulsion energy = 20.004058861555 + Total DFT energy = -31.934223874066 + One electron energy = -78.903746430847 + Coulomb energy = 35.362743173721 + Exchange-Corr. energy = -8.392765935941 + Nuclear repulsion energy = 19.999545319002 - Numeric. integr. density = 14.999993180789 + Numeric. integr. density = 15.000000740808 - Total iterative time = 4.2s + Total iterative time = 3.0s @@ -1779,65 +1924,65 @@ task dft frequencies numerical Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + Line search: - step= 1.00 grad=-3.5D-06 hess= 7.8D-07 energy= -31.934163 mode=accept - new step= 1.00 predicted energy= -31.934163 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-6.1D-06 hess= 2.0D-06 energy= -31.934224 mode=accept + new step= 1.00 predicted energy= -31.934224 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 6 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01069241 -0.93672980 1.43265660 - 2 h 1.0000 -1.37363810 0.02223590 0.52292381 - 3 h 1.0000 -0.02479650 3.14592971 -1.02667289 - 4 h 1.0000 1.37201353 0.05252761 0.52164454 - 5 li 3.0000 1.93961632 -1.22587388 -0.71014161 - 6 li 3.0000 -0.01504297 1.28491508 0.08342194 - 7 li 3.0000 -1.91470123 -1.26821863 -0.70825355 - 8 h 1.0000 -0.03466663 3.41227665 -0.29947382 - + 1 li 3.0000 0.12878958 0.95843599 1.42177841 + 2 h 1.0000 -1.36442487 0.16309014 0.51874577 + 3 h 1.0000 -0.61080121 -3.11124857 -0.93541467 + 4 h 1.0000 1.35593791 -0.20438755 0.51795891 + 5 li 3.0000 2.08276085 0.98062583 -0.72504575 + 6 li 3.0000 -0.17275226 -1.26045233 0.09643032 + 7 li 3.0000 -1.74804303 1.50016820 -0.72471286 + 8 h 1.0000 -0.23389399 -3.36220979 -0.30729084 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 20.0040588616 + Effective nuclear repulsion energy (a.u.) 19.9995453190 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0011449514 0.3689655270 0.0216785096 - - + 0.0360620676 0.0407752288 -0.0012292380 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934162844833 + Total DFT energy = -31.934223874066 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -1847,20 +1992,20 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.020206 -1.770163 2.707328 0.000014 0.000084 -0.000187 - 2 h -2.595800 0.042020 0.988183 -0.000006 -0.000023 0.000015 - 3 h -0.046859 5.944945 -1.940130 0.000001 0.000124 0.000209 - 4 h 2.592730 0.099263 0.985765 0.000010 -0.000020 0.000019 - 5 li 3.665343 -2.316566 -1.341973 -0.000107 0.000013 0.000072 - 6 li -0.028427 2.428137 0.157645 -0.000017 -0.000173 0.000038 - 7 li -3.618261 -2.396586 -1.338405 0.000097 0.000017 0.000065 - 8 h -0.065510 6.448268 -0.565923 0.000008 -0.000022 -0.000230 - - no constraints, skipping 0.0000000000000000 + 1 li 0.243377 1.811181 2.686772 0.000008 0.000001 0.000037 + 2 h -2.578389 0.308196 0.980287 0.000015 -0.000109 0.000028 + 3 h -1.154247 -5.879407 -1.767677 0.000204 -0.000263 0.000158 + 4 h 2.562351 -0.386236 0.978800 -0.000004 -0.000005 -0.000036 + 5 li 3.935847 1.853114 -1.370138 -0.000003 0.000016 -0.000005 + 6 li -0.326454 -2.381910 0.182227 0.000035 0.000023 0.000052 + 7 li -3.303322 2.834907 -1.369509 0.000007 0.000020 -0.000035 + 8 h -0.441996 -6.353655 -0.580695 -0.000262 0.000316 -0.000199 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -31.93416284 -2.7D-06 0.00024 0.00003 0.00292 0.00693 71.9 +@ 6 -31.93422387 -4.1D-06 0.00032 0.00004 0.01186 0.03807 36.0 @@ -1869,117 +2014,137 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91405 -0.00004 - 2 Stretch 1 4 1.91357 -0.00004 - 3 Stretch 1 5 2.89757 -0.00008 - 4 Stretch 1 6 2.59939 -0.00004 - 5 Stretch 1 7 2.89837 -0.00007 - 6 Stretch 2 6 1.90612 -0.00003 - 7 Stretch 2 7 1.86382 -0.00004 - 8 Stretch 3 8 0.77450 -0.00024 - 9 Stretch 4 5 1.86381 -0.00004 - 10 Stretch 4 6 1.90650 -0.00003 - 11 Stretch 6 8 2.16163 0.00010 - 12 Bend 1 2 6 85.75519 0.00000 - 13 Bend 1 2 7 100.19691 -0.00001 - 14 Bend 1 4 5 100.17738 -0.00001 - 15 Bend 1 4 6 85.75803 0.00000 - 16 Bend 1 5 4 40.54270 0.00001 - 17 Bend 1 6 8 158.93325 0.00000 - 18 Bend 1 6 2 47.25052 -0.00000 - 19 Bend 1 6 4 47.23525 -0.00001 - 20 Bend 1 7 2 40.53858 0.00000 - 21 Bend 2 1 4 91.67525 0.00000 - 22 Bend 2 1 5 100.36843 0.00000 - 23 Bend 2 1 6 46.99430 0.00000 - 24 Bend 2 1 7 39.26452 0.00000 - 25 Bend 2 6 8 133.33812 0.00000 - 26 Bend 2 6 4 92.14062 -0.00001 - 27 Bend 3 8 6 80.08173 0.00003 - 28 Bend 4 1 5 39.27991 0.00001 - 29 Bend 4 1 6 47.00672 0.00000 - 30 Bend 4 1 7 100.37279 0.00000 - 31 Bend 4 6 8 133.11654 0.00000 - 32 Bend 5 1 6 73.02384 0.00000 - 33 Bend 5 1 7 83.37129 -0.00001 - 34 Bend 5 4 6 120.86608 -0.00001 - 35 Bend 6 1 7 73.00818 0.00000 - 36 Bend 6 2 7 120.88065 -0.00000 - 37 Torsion 1 2 6 8 -151.03970 0.00000 - 38 Torsion 1 2 6 4 16.29346 -0.00000 - 39 Torsion 1 4 6 8 151.08229 -0.00000 - 40 Torsion 1 4 6 2 -16.29758 0.00000 - 41 Torsion 1 5 4 6 -91.13142 0.00000 - 42 Torsion 1 6 8 3 179.12185 -0.00000 - 43 Torsion 1 6 2 7 -99.34935 0.00001 - 44 Torsion 1 6 4 5 99.32796 -0.00001 - 45 Torsion 1 7 2 6 91.14259 -0.00000 - 46 Torsion 2 1 4 5 -104.39694 0.00000 - 47 Torsion 2 1 4 6 16.22367 0.00000 - 48 Torsion 2 1 5 4 79.81910 0.00001 - 49 Torsion 2 1 6 8 101.55593 0.00000 - 50 Torsion 2 1 6 4 -157.54940 -0.00000 - 51 Torsion 2 6 8 3 -99.31604 -0.00000 - 52 Torsion 2 6 1 4 157.54940 0.00000 - 53 Torsion 2 6 1 5 122.82359 -0.00000 - 54 Torsion 2 6 1 7 34.71003 0.00000 - 55 Torsion 2 6 4 5 83.03038 -0.00001 - 56 Torsion 2 7 1 4 -79.80729 -0.00001 - 57 Torsion 2 7 1 5 -115.36890 -0.00001 - 58 Torsion 2 7 1 6 -41.14296 -0.00000 - 59 Torsion 3 8 6 4 98.15301 0.00000 - 60 Torsion 4 1 2 6 -16.22704 -0.00000 - 61 Torsion 4 1 2 7 104.40830 -0.00000 - 62 Torsion 4 1 6 8 -100.89467 0.00000 - 63 Torsion 4 5 1 6 41.15653 0.00000 - 64 Torsion 4 5 1 7 115.36555 0.00001 - 65 Torsion 4 6 1 5 -34.72581 -0.00001 - 66 Torsion 4 6 1 7 -122.83937 0.00000 - 67 Torsion 4 6 2 7 -83.05590 0.00001 - 68 Torsion 5 1 2 6 -54.79243 -0.00001 - 69 Torsion 5 1 2 7 65.84291 -0.00001 - 70 Torsion 5 1 4 6 120.62060 -0.00000 - 71 Torsion 5 1 6 8 -135.62048 -0.00000 - 72 Torsion 5 4 1 6 -120.62060 0.00000 - 73 Torsion 5 4 1 7 -65.84824 0.00001 - 74 Torsion 5 4 6 8 -109.58975 -0.00001 - 75 Torsion 6 1 2 7 120.63534 -0.00000 - 76 Torsion 6 2 1 7 -120.63534 0.00000 - 77 Torsion 6 4 1 7 54.77236 0.00001 - 78 Torsion 7 1 6 8 136.26596 0.00001 - 79 Torsion 7 2 6 8 109.61095 0.00001 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91774 0.00001 + 2 Stretch 1 4 1.91701 -0.00001 + 3 Stretch 1 5 2.90299 0.00000 + 4 Stretch 1 6 2.60210 -0.00002 + 5 Stretch 1 7 2.90231 0.00002 + 6 Stretch 2 6 1.90392 -0.00004 + 7 Stretch 2 7 1.86578 0.00002 + 8 Stretch 3 8 0.77433 -0.00032 + 9 Stretch 4 5 1.86483 0.00001 + 10 Stretch 4 6 1.90522 -0.00000 + 11 Stretch 6 8 2.14105 -0.00004 + 12 Bend 1 2 6 85.82454 0.00001 + 13 Bend 1 2 7 100.17795 -0.00001 + 14 Bend 1 4 5 100.27083 0.00000 + 15 Bend 1 4 6 85.80886 -0.00001 + 16 Bend 1 5 4 40.52477 -0.00000 + 17 Bend 1 6 8 159.46021 -0.00000 + 18 Bend 1 6 2 47.31064 0.00001 + 19 Bend 1 6 4 47.28583 0.00000 + 20 Bend 1 7 2 40.56920 0.00000 + 21 Bend 2 1 4 91.42415 -0.00001 + 22 Bend 2 1 5 100.31328 -0.00001 + 23 Bend 2 1 6 46.86482 -0.00002 + 24 Bend 2 1 7 39.25285 0.00001 + 25 Bend 2 6 8 139.28112 -0.00001 + 26 Bend 2 6 4 92.21707 0.00001 + 27 Bend 3 8 6 81.29802 0.00014 + 28 Bend 4 1 5 39.20440 0.00000 + 29 Bend 4 1 6 46.90531 0.00001 + 30 Bend 4 1 7 100.28154 -0.00001 + 31 Bend 4 6 8 127.49992 0.00000 + 32 Bend 5 1 6 73.01342 0.00001 + 33 Bend 5 1 7 83.50613 -0.00001 + 34 Bend 5 4 6 121.16372 0.00000 + 35 Bend 6 1 7 72.99424 -0.00001 + 36 Bend 6 2 7 121.10991 -0.00000 + 37 Torsion 1 2 6 8 151.78856 0.00000 + 38 Torsion 1 2 6 4 -16.40988 -0.00000 + 39 Torsion 1 4 6 8 -153.90181 0.00000 + 40 Torsion 1 4 6 2 16.41663 0.00000 + 41 Torsion 1 5 4 6 91.30558 -0.00001 + 42 Torsion 1 6 8 3 164.92308 0.00002 + 43 Torsion 1 6 2 7 99.37422 -0.00000 + 44 Torsion 1 6 4 5 -99.47476 0.00000 + 45 Torsion 1 7 2 6 -91.25722 -0.00000 + 46 Torsion 2 1 4 5 104.64595 0.00000 + 47 Torsion 2 1 4 6 -16.28763 0.00001 + 48 Torsion 2 1 5 4 -79.44862 0.00001 + 49 Torsion 2 1 6 8 -118.48541 0.00001 + 50 Torsion 2 1 6 4 157.40543 0.00000 + 51 Torsion 2 6 8 3 66.95842 0.00002 + 52 Torsion 2 6 1 4 -157.40543 -0.00000 + 53 Torsion 2 6 1 5 -122.87001 0.00000 + 54 Torsion 2 6 1 7 -34.60270 -0.00001 + 55 Torsion 2 6 4 5 -83.05813 0.00000 + 56 Torsion 2 7 1 4 79.50921 -0.00000 + 57 Torsion 2 7 1 5 115.09201 -0.00000 + 58 Torsion 2 7 1 6 40.91497 -0.00001 + 59 Torsion 3 8 6 4 -127.96940 0.00002 + 60 Torsion 4 1 2 6 16.29871 0.00000 + 61 Torsion 4 1 2 7 -104.58068 0.00000 + 62 Torsion 4 1 6 8 84.10916 0.00001 + 63 Torsion 4 5 1 6 -40.91463 -0.00000 + 64 Torsion 4 5 1 7 -115.07101 0.00000 + 65 Torsion 4 6 1 5 34.53542 0.00000 + 66 Torsion 4 6 1 7 122.80273 -0.00001 + 67 Torsion 4 6 2 7 82.96434 -0.00000 + 68 Torsion 5 1 2 6 54.73126 0.00000 + 69 Torsion 5 1 2 7 -66.14813 0.00000 + 70 Torsion 5 1 4 6 -120.93357 0.00000 + 71 Torsion 5 1 6 8 118.64458 0.00001 + 72 Torsion 5 4 1 6 120.93357 -0.00000 + 73 Torsion 5 4 1 7 66.15732 -0.00000 + 74 Torsion 5 4 6 8 106.62343 0.00000 + 75 Torsion 6 1 2 7 -120.87938 0.00000 + 76 Torsion 6 2 1 7 120.87938 -0.00000 + 77 Torsion 6 4 1 7 -54.77625 -0.00000 + 78 Torsion 7 1 6 8 -153.08812 0.00000 + 79 Torsion 7 2 6 8 -108.83722 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 72.1 - Time prior to 1st pass: 72.2 + Time after variat. SCF: 36.1 + Time prior to 1st pass: 36.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342189818 -5.19D+01 1.29D-04 1.17D-05 36.7 + 7.12D-05 1.16D-05 + d= 0,ls=0.0,diis 2 -31.9342264146 -7.43D-06 7.39D-05 3.11D-07 37.2 + 1.32D-05 1.98D-07 + d= 0,ls=0.0,diis 3 -31.9342263318 8.28D-08 5.53D-05 3.19D-07 37.6 + 8.62D-06 1.59D-07 + d= 0,ls=0.0,diis 4 -31.9342267980 -4.66D-07 1.34D-05 3.00D-08 38.1 + 2.55D-06 1.88D-08 + d= 0,ls=0.0,diis 5 -31.9342268483 -5.03D-08 1.13D-06 1.68D-10 38.6 + 2.10D-07 8.45D-11 + d= 0,ls=0.0,diis 6 -31.9342268485 -1.76D-10 3.30D-07 1.17D-11 39.1 + 7.11D-08 7.12D-12 - Total DFT energy = -31.934164215076 - One electron energy = -78.913793449239 - Coulomb energy = 35.368566657360 - Exchange-Corr. energy = -8.392991565719 - Nuclear repulsion energy = 20.004054142522 + Total DFT energy = -31.934226848507 + One electron energy = -78.921627014234 + Coulomb energy = 35.371365917391 + Exchange-Corr. energy = -8.392959722899 + Nuclear repulsion energy = 20.008993971235 - Numeric. integr. density = 14.999993845779 + Numeric. integr. density = 15.000000501953 - Total iterative time = 4.3s + Total iterative time = 3.0s @@ -1987,65 +2152,65 @@ task dft frequencies numerical Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + Line search: - step= 1.00 grad=-2.4D-06 hess= 1.1D-06 energy= -31.934164 mode=accept - new step= 1.00 predicted energy= -31.934164 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-4.1D-06 hess= 1.1D-06 energy= -31.934227 mode=accept + new step= 1.00 predicted energy= -31.934227 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 7 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01057515 -0.93688194 1.43264723 - 2 h 1.0000 -1.37226541 0.02229661 0.52230903 - 3 h 1.0000 -0.02506129 3.14260775 -1.02662111 - 4 h 1.0000 1.37075082 0.05222822 0.52109593 - 5 li 3.0000 1.94411033 -1.22280894 -0.70961670 - 6 li 3.0000 -0.01491478 1.28531075 0.08316777 - 7 li 3.0000 -1.91908917 -1.26506647 -0.70771946 - 8 h 1.0000 -0.03462882 3.40937667 -0.29915767 - + 1 li 3.0000 0.12707240 0.95632303 1.42139220 + 2 h 1.0000 -1.36400415 0.15905957 0.51598733 + 3 h 1.0000 -0.62638971 -3.10665110 -0.92568648 + 4 h 1.0000 1.35695942 -0.20510880 0.51823057 + 5 li 3.0000 2.08347678 0.98202227 -0.72277189 + 6 li 3.0000 -0.16968251 -1.26308508 0.09577944 + 7 li 3.0000 -1.74682449 1.49694821 -0.72701291 + 8 h 1.0000 -0.22303477 -3.35548617 -0.31346896 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 20.0040541425 + Effective nuclear repulsion energy (a.u.) 20.0089939712 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0015871733 0.3933831943 0.0246849097 - - + 0.0484853342 0.0159469500 -0.0052478779 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934164215076 + Total DFT energy = -31.934226848507 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -2055,20 +2220,20 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019984 -1.770450 2.707311 0.000010 0.000107 -0.000124 - 2 h -2.593206 0.042134 0.987021 0.000068 -0.000071 -0.000030 - 3 h -0.047359 5.938668 -1.940033 0.000004 0.000006 -0.000028 - 4 h 2.590343 0.098697 0.984729 -0.000061 -0.000075 -0.000026 - 5 li 3.673836 -2.310774 -1.340981 -0.000066 0.000050 0.000079 - 6 li -0.028185 2.428885 0.157164 -0.000019 -0.000107 0.000028 - 7 li -3.626553 -2.390629 -1.337396 0.000059 0.000051 0.000075 - 8 h -0.065439 6.442788 -0.565326 0.000004 0.000039 0.000027 - - no constraints, skipping 0.0000000000000000 + 1 li 0.240132 1.807188 2.686042 0.000001 0.000006 0.000043 + 2 h -2.577594 0.300579 0.975075 0.000003 -0.000125 0.000021 + 3 h -1.183705 -5.870719 -1.749294 0.000238 -0.000222 0.000194 + 4 h 2.564281 -0.387599 0.979314 -0.000001 -0.000011 -0.000053 + 5 li 3.937200 1.855753 -1.365841 -0.000007 0.000013 -0.000001 + 6 li -0.320653 -2.386885 0.180997 0.000051 -0.000099 0.000023 + 7 li -3.301020 2.828822 -1.373855 0.000012 0.000023 -0.000035 + 8 h -0.421475 -6.340949 -0.592370 -0.000297 0.000414 -0.000191 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -31.93416422 -1.4D-06 0.00007 0.00002 0.00352 0.00848 79.1 +@ 7 -31.93422685 -3.0D-06 0.00035 0.00005 0.00971 0.02909 40.4 @@ -2077,112 +2242,137 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91337 -0.00004 - 2 Stretch 1 4 1.91294 -0.00005 - 3 Stretch 1 5 2.89993 -0.00007 - 4 Stretch 1 6 2.59998 -0.00005 - 5 Stretch 1 7 2.90043 -0.00007 - 6 Stretch 2 6 1.90537 -0.00004 - 7 Stretch 2 7 1.86260 -0.00005 - 8 Stretch 3 8 0.77489 0.00002 - 9 Stretch 4 5 1.86256 -0.00005 - 10 Stretch 4 6 1.90587 -0.00003 - 11 Stretch 6 8 2.15829 0.00004 - 12 Bend 1 2 6 85.81934 0.00000 - 13 Bend 1 2 7 100.36335 0.00000 - 14 Bend 1 4 5 100.35738 0.00000 - 15 Bend 1 4 6 85.81754 0.00000 - 16 Bend 1 5 4 40.45883 -0.00000 - 17 Bend 1 6 8 158.93551 -0.00000 - 18 Bend 1 6 2 47.21940 -0.00000 - 19 Bend 1 6 4 47.20535 -0.00001 - 20 Bend 1 7 2 40.46053 -0.00000 - 21 Bend 2 1 4 91.60243 0.00000 - 22 Bend 2 1 5 100.36016 -0.00000 - 23 Bend 2 1 6 46.96126 0.00000 - 24 Bend 2 1 7 39.17611 -0.00000 - 25 Bend 2 6 8 133.36773 0.00000 - 26 Bend 2 6 4 92.06926 -0.00001 - 27 Bend 3 8 6 80.05988 0.00001 - 28 Bend 4 1 5 39.18379 -0.00000 - 29 Bend 4 1 6 46.97711 0.00000 - 30 Bend 4 1 7 100.36490 -0.00000 - 31 Bend 4 6 8 133.16305 0.00000 - 32 Bend 5 1 6 72.98523 -0.00000 - 33 Bend 5 1 7 83.52855 -0.00000 - 34 Bend 5 4 6 120.99001 -0.00000 - 35 Bend 6 1 7 72.97227 -0.00000 - 36 Bend 6 2 7 121.00350 -0.00000 - 37 Torsion 1 2 6 8 -151.02814 0.00001 - 38 Torsion 1 2 6 4 16.32847 0.00000 - 39 Torsion 1 4 6 8 151.06747 -0.00001 - 40 Torsion 1 4 6 2 -16.33228 -0.00000 - 41 Torsion 1 5 4 6 -91.33436 -0.00001 - 42 Torsion 1 6 8 3 179.16939 -0.00000 - 43 Torsion 1 6 2 7 -99.58477 -0.00001 - 44 Torsion 1 6 4 5 99.57636 0.00001 - 45 Torsion 1 7 2 6 91.34276 0.00001 - 46 Torsion 2 1 4 5 -104.50270 0.00000 - 47 Torsion 2 1 4 6 16.25776 0.00000 - 48 Torsion 2 1 5 4 79.67160 0.00000 - 49 Torsion 2 1 6 8 101.56170 0.00000 - 50 Torsion 2 1 6 4 -157.48735 0.00001 - 51 Torsion 2 6 8 3 -99.28201 -0.00000 - 52 Torsion 2 6 1 4 157.48735 -0.00001 - 53 Torsion 2 6 1 5 122.89217 -0.00000 - 54 Torsion 2 6 1 7 34.58560 -0.00000 - 55 Torsion 2 6 4 5 83.24408 0.00000 - 56 Torsion 2 7 1 4 -79.66238 -0.00000 - 57 Torsion 2 7 1 5 -115.19534 -0.00000 - 58 Torsion 2 7 1 6 -41.05350 -0.00000 - 59 Torsion 3 8 6 4 98.16872 0.00000 - 60 Torsion 4 1 2 6 -16.26207 -0.00000 - 61 Torsion 4 1 2 7 104.51255 -0.00000 - 62 Torsion 4 1 6 8 -100.95095 -0.00000 - 63 Torsion 4 5 1 6 41.07028 0.00000 - 64 Torsion 4 5 1 7 115.19815 0.00000 - 65 Torsion 4 6 1 5 -34.59518 0.00000 - 66 Torsion 4 6 1 7 -122.90174 0.00000 - 67 Torsion 4 6 2 7 -83.25630 -0.00000 - 68 Torsion 5 1 2 6 -54.71091 -0.00000 - 69 Torsion 5 1 2 7 66.06371 -0.00000 - 70 Torsion 5 1 4 6 120.76046 -0.00000 - 71 Torsion 5 1 6 8 -135.54613 0.00000 - 72 Torsion 5 4 1 6 -120.76046 0.00000 - 73 Torsion 5 4 1 7 -66.06268 0.00000 - 74 Torsion 5 4 6 8 -109.35618 -0.00000 - 75 Torsion 6 1 2 7 120.77462 -0.00000 - 76 Torsion 6 2 1 7 -120.77462 0.00000 - 77 Torsion 6 4 1 7 54.69778 0.00000 - 78 Torsion 7 1 6 8 136.14730 0.00000 - 79 Torsion 7 2 6 8 109.38709 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91799 0.00001 + 2 Stretch 1 4 1.91761 -0.00001 + 3 Stretch 1 5 2.90269 0.00000 + 4 Stretch 1 6 2.60213 -0.00002 + 5 Stretch 1 7 2.90162 0.00002 + 6 Stretch 2 6 1.90407 -0.00005 + 7 Stretch 2 7 1.86589 0.00002 + 8 Stretch 3 8 0.77423 -0.00035 + 9 Stretch 4 5 1.86472 0.00000 + 10 Stretch 4 6 1.90484 -0.00001 + 11 Stretch 6 8 2.13271 -0.00019 + 12 Bend 1 2 6 85.81451 0.00000 + 13 Bend 1 2 7 100.13231 -0.00001 + 14 Bend 1 4 5 100.23850 0.00000 + 15 Bend 1 4 6 85.80366 -0.00001 + 16 Bend 1 5 4 40.55018 -0.00000 + 17 Bend 1 6 8 159.62033 -0.00000 + 18 Bend 1 6 2 47.31733 0.00001 + 19 Bend 1 6 4 47.30422 0.00000 + 20 Bend 1 7 2 40.59426 0.00000 + 21 Bend 2 1 4 91.40469 -0.00001 + 22 Bend 2 1 5 100.30887 -0.00001 + 23 Bend 2 1 6 46.86817 -0.00002 + 24 Bend 2 1 7 39.27343 0.00001 + 25 Bend 2 6 8 139.41457 -0.00002 + 26 Bend 2 6 4 92.23096 0.00002 + 27 Bend 3 8 6 81.34101 0.00010 + 28 Bend 4 1 5 39.21132 0.00000 + 29 Bend 4 1 6 46.89212 0.00000 + 30 Bend 4 1 7 100.27209 -0.00001 + 31 Bend 4 6 8 127.41058 0.00000 + 32 Bend 5 1 6 73.02868 0.00000 + 33 Bend 5 1 7 83.49404 -0.00001 + 34 Bend 5 4 6 121.21497 0.00000 + 35 Bend 6 1 7 73.02658 -0.00001 + 36 Bend 6 2 7 121.14583 -0.00000 + 37 Torsion 1 2 6 8 152.07178 0.00001 + 38 Torsion 1 2 6 4 -16.44963 -0.00000 + 39 Torsion 1 4 6 8 -154.16606 0.00000 + 40 Torsion 1 4 6 2 16.45320 0.00000 + 41 Torsion 1 5 4 6 91.28969 -0.00001 + 42 Torsion 1 6 8 3 163.01307 0.00001 + 43 Torsion 1 6 2 7 99.31579 -0.00001 + 44 Torsion 1 6 4 5 -99.43518 0.00000 + 45 Torsion 1 7 2 6 -91.22450 0.00000 + 46 Torsion 2 1 4 5 104.66135 0.00000 + 47 Torsion 2 1 4 6 -16.32271 0.00001 + 48 Torsion 2 1 5 4 -79.42531 0.00001 + 49 Torsion 2 1 6 8 -118.95506 0.00001 + 50 Torsion 2 1 6 4 157.35657 0.00000 + 51 Torsion 2 6 8 3 64.39146 0.00002 + 52 Torsion 2 6 1 4 -157.35657 -0.00000 + 53 Torsion 2 6 1 5 -122.83935 0.00000 + 54 Torsion 2 6 1 7 -34.59928 -0.00001 + 55 Torsion 2 6 4 5 -82.98198 0.00001 + 56 Torsion 2 7 1 4 79.49796 -0.00000 + 57 Torsion 2 7 1 5 115.08701 -0.00000 + 58 Torsion 2 7 1 6 40.89158 -0.00001 + 59 Torsion 3 8 6 4 -130.10656 0.00003 + 60 Torsion 4 1 2 6 16.32928 0.00000 + 61 Torsion 4 1 2 7 -104.58395 0.00000 + 62 Torsion 4 1 6 8 83.68838 0.00001 + 63 Torsion 4 5 1 6 -40.87367 -0.00000 + 64 Torsion 4 5 1 7 -115.06684 0.00001 + 65 Torsion 4 6 1 5 34.51722 0.00000 + 66 Torsion 4 6 1 7 122.75728 -0.00001 + 67 Torsion 4 6 2 7 82.86615 -0.00001 + 68 Torsion 5 1 2 6 54.76473 -0.00000 + 69 Torsion 5 1 2 7 -66.14850 0.00000 + 70 Torsion 5 1 4 6 -120.98406 0.00000 + 71 Torsion 5 1 6 8 118.20560 0.00001 + 72 Torsion 5 4 1 6 120.98406 -0.00000 + 73 Torsion 5 4 1 7 66.15474 -0.00000 + 74 Torsion 5 4 6 8 106.39875 0.00000 + 75 Torsion 6 1 2 7 -120.91323 0.00000 + 76 Torsion 6 2 1 7 120.91323 -0.00000 + 77 Torsion 6 4 1 7 -54.82932 -0.00000 + 78 Torsion 7 1 6 8 -153.55434 0.00000 + 79 Torsion 7 2 6 8 -108.61243 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 79.3 - Time prior to 1st pass: 79.4 + Time after variat. SCF: 40.5 + Time prior to 1st pass: 40.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342222286 -5.20D+01 1.41D-04 1.13D-05 41.1 + 9.00D-05 1.11D-05 + d= 0,ls=0.0,diis 2 -31.9342294583 -7.23D-06 5.73D-05 2.31D-07 41.6 + 1.15D-05 1.63D-07 + d= 0,ls=0.0,diis 3 -31.9342294843 -2.60D-08 4.53D-05 1.85D-07 42.1 + 7.06D-06 9.14D-08 + d= 0,ls=0.0,diis 4 -31.9342297322 -2.48D-07 1.34D-05 2.99D-08 42.6 + 2.48D-06 1.82D-08 + d= 0,ls=0.0,diis 5 -31.9342297828 -5.06D-08 1.01D-06 1.43D-10 43.1 + 1.97D-07 7.28D-11 + d= 0,ls=0.0,diis 6 -31.9342297829 -1.50D-10 2.44D-07 9.11D-12 43.6 + 6.57D-08 6.43D-12 - Total DFT energy = -31.934164468697 - One electron energy = -78.911146096539 - Coulomb energy = 35.367144209814 - Exchange-Corr. energy = -8.392934547928 - Nuclear repulsion energy = 20.002771965957 + Total DFT energy = -31.934229782916 + One electron energy = -78.937985212817 + Coulomb energy = 35.379236430820 + Exchange-Corr. energy = -8.393058880488 + Nuclear repulsion energy = 20.017577879569 - Numeric. integr. density = 14.999993975005 + Numeric. integr. density = 15.000000214304 - Total iterative time = 1.8s + Total iterative time = 3.1s @@ -2190,60 +2380,65 @@ task dft frequencies numerical Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + Line search: - step= 1.00 grad=-2.6D-07 hess= 9.4D-09 energy= -31.934164 mode=accept - new step= 1.00 predicted energy= -31.934164 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-4.2D-06 hess= 1.3D-06 energy= -31.934230 mode=accept + new step= 1.00 predicted energy= -31.934230 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 8 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01054756 -0.93704038 1.43263179 - 2 h 1.0000 -1.37227244 0.02243271 0.52231808 - 3 h 1.0000 -0.02515584 3.14202240 -1.02665165 - 4 h 1.0000 1.37078729 0.05228927 0.52112156 - 5 li 3.0000 1.94500601 -1.22238605 -0.70963444 - 6 li 3.0000 -0.01486053 1.28545740 0.08325957 - 7 li 3.0000 -1.91995765 -1.26459488 -0.70775313 - 8 h 1.0000 -0.03461757 3.40888216 -0.29918677 - + 1 li 3.0000 0.12530871 0.95411834 1.42080005 + 2 h 1.0000 -1.36382848 0.15573170 0.51312233 + 3 h 1.0000 -0.64075643 -3.10051264 -0.91474368 + 4 h 1.0000 1.35775658 -0.20599381 0.51852371 + 5 li 3.0000 2.08441853 0.98279665 -0.72055351 + 6 li 3.0000 -0.16690396 -1.26559897 0.09445800 + 7 li 3.0000 -1.74622698 1.49436114 -0.72891711 + 8 h 1.0000 -0.21219499 -3.35088049 -0.32024050 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 20.0027719660 + Effective nuclear repulsion energy (a.u.) 20.0175778796 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0017907369 0.3967192938 0.0247792385 - - + 0.0581384609 -0.0087376381 -0.0112927165 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934164468697 + Total DFT energy = -31.934229782916 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -2253,20 +2448,20 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019932 -1.770750 2.707282 0.000009 0.000102 -0.000102 - 2 h -2.593219 0.042392 0.987038 0.000070 -0.000072 -0.000031 - 3 h -0.047538 5.937561 -1.940090 0.000005 -0.000008 -0.000052 - 4 h 2.590412 0.098812 0.984777 -0.000063 -0.000077 -0.000027 - 5 li 3.675528 -2.309975 -1.341015 -0.000053 0.000048 0.000070 - 6 li -0.028082 2.429162 0.157338 -0.000019 -0.000086 0.000020 - 7 li -3.628194 -2.389738 -1.337459 0.000047 0.000049 0.000068 - 8 h -0.065418 6.441853 -0.565381 0.000004 0.000043 0.000054 - - no constraints, skipping 0.0000000000000000 + 1 li 0.236799 1.803022 2.684923 -0.000008 0.000005 0.000045 + 2 h -2.577262 0.294290 0.969661 -0.000015 -0.000113 0.000012 + 3 h -1.210854 -5.859119 -1.728615 0.000167 -0.000065 0.000089 + 4 h 2.565788 -0.389272 0.979868 0.000004 -0.000010 -0.000064 + 5 li 3.938980 1.857216 -1.361649 -0.000011 0.000004 0.000003 + 6 li -0.315403 -2.391635 0.178500 0.000064 -0.000233 -0.000034 + 7 li -3.299890 2.823933 -1.377454 0.000013 0.000020 -0.000027 + 8 h -0.400990 -6.332246 -0.605167 -0.000213 0.000392 -0.000025 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -31.93416447 -2.5D-07 0.00006 0.00002 0.00063 0.00169 83.8 +@ 8 -31.93422978 -2.9D-06 0.00033 0.00004 0.00952 0.02676 44.8 @@ -2275,117 +2470,137 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91349 -0.00004 - 2 Stretch 1 4 1.91308 -0.00004 - 3 Stretch 1 5 2.90049 -0.00006 - 4 Stretch 1 6 2.60018 -0.00005 - 5 Stretch 1 7 2.90093 -0.00006 - 6 Stretch 2 6 1.90541 -0.00003 - 7 Stretch 2 7 1.86265 -0.00005 - 8 Stretch 3 8 0.77493 0.00005 - 9 Stretch 4 5 1.86260 -0.00005 - 10 Stretch 4 6 1.90590 -0.00003 - 11 Stretch 6 8 2.15768 0.00003 - 12 Bend 1 2 6 85.82344 0.00000 - 13 Bend 1 2 7 100.38090 0.00001 - 14 Bend 1 4 5 100.37716 0.00000 - 15 Bend 1 4 6 85.82125 0.00000 - 16 Bend 1 5 4 40.44987 -0.00000 - 17 Bend 1 6 8 158.94720 -0.00000 - 18 Bend 1 6 2 47.21878 -0.00000 - 19 Bend 1 6 4 47.20529 -0.00001 - 20 Bend 1 7 2 40.45244 -0.00000 - 21 Bend 2 1 4 91.59624 0.00000 - 22 Bend 2 1 5 100.36601 -0.00000 - 23 Bend 2 1 6 46.95778 0.00000 - 24 Bend 2 1 7 39.16666 -0.00000 - 25 Bend 2 6 8 133.36628 0.00000 - 26 Bend 2 6 4 92.06928 -0.00001 - 27 Bend 3 8 6 80.05983 0.00001 - 28 Bend 4 1 5 39.17297 -0.00000 - 29 Bend 4 1 6 46.97346 0.00000 - 30 Bend 4 1 7 100.37059 -0.00000 - 31 Bend 4 6 8 133.16748 0.00000 - 32 Bend 5 1 6 72.98115 -0.00000 - 33 Bend 5 1 7 83.55652 -0.00000 - 34 Bend 5 4 6 121.00573 -0.00000 - 35 Bend 6 1 7 72.96907 -0.00000 - 36 Bend 6 2 7 121.01851 -0.00000 - 37 Torsion 1 2 6 8 -151.04451 0.00001 - 38 Torsion 1 2 6 4 16.32617 0.00000 - 39 Torsion 1 4 6 8 151.08271 -0.00001 - 40 Torsion 1 4 6 2 -16.32983 -0.00000 - 41 Torsion 1 5 4 6 -91.35382 -0.00001 - 42 Torsion 1 6 8 3 179.18608 -0.00000 - 43 Torsion 1 6 2 7 -99.60812 -0.00001 - 44 Torsion 1 6 4 5 99.60209 0.00001 - 45 Torsion 1 7 2 6 91.36121 0.00001 - 46 Torsion 2 1 4 5 -104.52305 0.00000 - 47 Torsion 2 1 4 6 16.25449 0.00000 - 48 Torsion 2 1 5 4 79.64954 0.00000 - 49 Torsion 2 1 6 8 101.55128 0.00000 - 50 Torsion 2 1 6 4 -157.49057 0.00001 - 51 Torsion 2 6 8 3 -99.26402 -0.00000 - 52 Torsion 2 6 1 4 157.49057 -0.00001 - 53 Torsion 2 6 1 5 122.91070 -0.00000 - 54 Torsion 2 6 1 7 34.57156 -0.00000 - 55 Torsion 2 6 4 5 83.27226 0.00000 - 56 Torsion 2 7 1 4 -79.64109 -0.00000 - 57 Torsion 2 7 1 5 -115.17269 0.00000 - 58 Torsion 2 7 1 6 -41.04303 -0.00000 - 59 Torsion 3 8 6 4 98.16828 0.00000 - 60 Torsion 4 1 2 6 -16.25876 -0.00000 - 61 Torsion 4 1 2 7 104.53224 -0.00000 - 62 Torsion 4 1 6 8 -100.95815 -0.00000 - 63 Torsion 4 5 1 6 41.05953 0.00000 - 64 Torsion 4 5 1 7 115.17618 -0.00000 - 65 Torsion 4 6 1 5 -34.57987 0.00000 - 66 Torsion 4 6 1 7 -122.91901 0.00000 - 67 Torsion 4 6 2 7 -83.28194 -0.00001 - 68 Torsion 5 1 2 6 -54.69373 -0.00000 - 69 Torsion 5 1 2 7 66.09727 -0.00000 - 70 Torsion 5 1 4 6 120.77754 0.00000 - 71 Torsion 5 1 6 8 -135.53802 0.00000 - 72 Torsion 5 4 1 6 -120.77754 -0.00000 - 73 Torsion 5 4 1 7 -66.09546 0.00000 - 74 Torsion 5 4 6 8 -109.31520 -0.00000 - 75 Torsion 6 1 2 7 120.79100 0.00000 - 76 Torsion 6 2 1 7 -120.79100 -0.00000 - 77 Torsion 6 4 1 7 54.68209 0.00000 - 78 Torsion 7 1 6 8 136.12284 0.00000 - 79 Torsion 7 2 6 8 109.34737 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91803 0.00001 + 2 Stretch 1 4 1.91804 -0.00000 + 3 Stretch 1 5 2.90247 -0.00000 + 4 Stretch 1 6 2.60225 -0.00002 + 5 Stretch 1 7 2.90100 0.00001 + 6 Stretch 2 6 1.90475 -0.00004 + 7 Stretch 2 7 1.86570 0.00002 + 8 Stretch 3 8 0.77446 -0.00018 + 9 Stretch 4 5 1.86456 -0.00000 + 10 Stretch 4 6 1.90452 -0.00001 + 11 Stretch 6 8 2.12660 -0.00033 + 12 Bend 1 2 6 85.79945 0.00000 + 13 Bend 1 2 7 100.10861 -0.00001 + 14 Bend 1 4 5 100.21830 0.00000 + 15 Bend 1 4 6 85.80560 -0.00001 + 16 Bend 1 5 4 40.56800 -0.00000 + 17 Bend 1 6 8 159.75299 -0.00000 + 18 Bend 1 6 2 47.31436 0.00001 + 19 Bend 1 6 4 47.31536 0.00001 + 20 Bend 1 7 2 40.60933 0.00000 + 21 Bend 2 1 4 91.40323 -0.00001 + 22 Bend 2 1 5 100.31282 -0.00001 + 23 Bend 2 1 6 46.88619 -0.00001 + 24 Bend 2 1 7 39.28206 0.00000 + 25 Bend 2 6 8 139.56857 -0.00002 + 26 Bend 2 6 4 92.23250 0.00002 + 27 Bend 3 8 6 81.05294 0.00001 + 28 Bend 4 1 5 39.21369 -0.00000 + 29 Bend 4 1 6 46.87904 0.00000 + 30 Bend 4 1 7 100.28718 -0.00001 + 31 Bend 4 6 8 127.30262 -0.00000 + 32 Bend 5 1 6 73.03362 -0.00000 + 33 Bend 5 1 7 83.50633 -0.00001 + 34 Bend 5 4 6 121.24822 -0.00000 + 35 Bend 6 1 7 73.06500 -0.00001 + 36 Bend 6 2 7 121.18928 -0.00000 + 37 Torsion 1 2 6 8 152.31361 0.00001 + 38 Torsion 1 2 6 4 -16.47408 -0.00000 + 39 Torsion 1 4 6 8 -154.40439 0.00000 + 40 Torsion 1 4 6 2 16.47381 0.00000 + 41 Torsion 1 5 4 6 91.28611 -0.00001 + 42 Torsion 1 6 8 3 161.16426 0.00001 + 43 Torsion 1 6 2 7 99.28011 -0.00001 + 44 Torsion 1 6 4 5 -99.41360 0.00000 + 45 Torsion 1 7 2 6 -91.20056 0.00000 + 46 Torsion 2 1 4 5 104.66884 0.00000 + 47 Torsion 2 1 4 6 -16.34887 0.00000 + 48 Torsion 2 1 5 4 -79.41884 0.00001 + 49 Torsion 2 1 6 8 -119.45664 0.00001 + 50 Torsion 2 1 6 4 157.32634 -0.00000 + 51 Torsion 2 6 8 3 61.88930 0.00002 + 52 Torsion 2 6 1 4 -157.32634 0.00000 + 53 Torsion 2 6 1 5 -122.82206 -0.00000 + 54 Torsion 2 6 1 7 -34.58147 -0.00001 + 55 Torsion 2 6 4 5 -82.93979 0.00001 + 56 Torsion 2 7 1 4 79.47986 -0.00000 + 57 Torsion 2 7 1 5 115.07056 -0.00000 + 58 Torsion 2 7 1 6 40.87469 -0.00001 + 59 Torsion 3 8 6 4 -132.24895 0.00003 + 60 Torsion 4 1 2 6 16.34691 0.00000 + 61 Torsion 4 1 2 7 -104.60749 0.00000 + 62 Torsion 4 1 6 8 83.21702 0.00001 + 63 Torsion 4 5 1 6 -40.84429 -0.00000 + 64 Torsion 4 5 1 7 -115.07398 0.00001 + 65 Torsion 4 6 1 5 34.50428 -0.00000 + 66 Torsion 4 6 1 7 122.74486 -0.00001 + 67 Torsion 4 6 2 7 82.80602 -0.00001 + 68 Torsion 5 1 2 6 54.78368 -0.00000 + 69 Torsion 5 1 2 7 -66.17072 0.00000 + 70 Torsion 5 1 4 6 -121.01772 0.00000 + 71 Torsion 5 1 6 8 117.72130 0.00001 + 72 Torsion 5 4 1 6 121.01772 -0.00000 + 73 Torsion 5 4 1 7 66.15654 -0.00000 + 74 Torsion 5 4 6 8 106.18201 0.00000 + 75 Torsion 6 1 2 7 -120.95439 0.00000 + 76 Torsion 6 2 1 7 120.95439 -0.00000 + 77 Torsion 6 4 1 7 -54.86118 -0.00000 + 78 Torsion 7 1 6 8 -154.03811 0.00001 + 79 Torsion 7 2 6 8 -108.40629 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 84.0 - Time prior to 1st pass: 84.0 + Time after variat. SCF: 44.9 + Time prior to 1st pass: 44.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342273714 -5.20D+01 1.37D-04 8.18D-06 45.5 + 9.24D-05 8.04D-06 + d= 0,ls=0.0,diis 2 -31.9342325459 -5.17D-06 4.23D-05 1.32D-07 46.0 + 9.62D-06 9.65D-08 + d= 0,ls=0.0,diis 3 -31.9342325820 -3.61D-08 3.34D-05 9.45D-08 46.5 + 5.33D-06 4.63D-08 + d= 0,ls=0.0,diis 4 -31.9342327032 -1.21D-07 1.06D-05 1.91D-08 46.9 + 1.97D-06 1.15D-08 + d= 0,ls=0.0,diis 5 -31.9342327353 -3.21D-08 8.81D-07 9.65D-11 47.4 + 1.77D-07 4.97D-11 + d= 0,ls=0.0,diis 6 -31.9342327354 -1.06D-10 1.81D-07 8.84D-12 47.9 + 6.27D-08 6.81D-12 - Total DFT energy = -31.934165393726 - One electron energy = -78.896160567518 - Coulomb energy = 35.359615587610 - Exchange-Corr. energy = -8.392640377526 - Nuclear repulsion energy = 19.995019963707 + Total DFT energy = -31.934232735401 + One electron energy = -78.946207620960 + Coulomb energy = 35.383161475640 + Exchange-Corr. energy = -8.393045806233 + Nuclear repulsion energy = 20.021859216152 - Numeric. integr. density = 14.999994462356 + Numeric. integr. density = 14.999999951387 - Total iterative time = 3.4s + Total iterative time = 3.0s @@ -2393,65 +2608,65 @@ task dft frequencies numerical Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + Line search: - step= 1.00 grad=-1.4D-06 hess= 5.0D-07 energy= -31.934165 mode=accept - new step= 1.00 predicted energy= -31.934165 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-3.7D-06 hess= 7.7D-07 energy= -31.934233 mode=accept + new step= 1.00 predicted energy= -31.934233 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 9 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01042805 -0.93797486 1.43249048 - 2 h 1.0000 -1.37308243 0.02344655 0.52273227 - 3 h 1.0000 -0.02565407 3.13944044 -1.02677063 - 4 h 1.0000 1.37173649 0.05299625 0.52161292 - 5 li 3.0000 1.94835734 -1.22113655 -0.71010973 - 6 li 3.0000 -0.01455912 1.28628766 0.08407694 - 7 li 3.0000 -1.92318800 -1.26304851 -0.70834928 - 8 h 1.0000 -0.03456144 3.40705166 -0.29957795 - + 1 li 3.0000 0.12383691 0.95261015 1.42027539 + 2 h 1.0000 -1.36376664 0.15391103 0.51069606 + 3 h 1.0000 -0.65273763 -3.09643492 -0.90478064 + 4 h 1.0000 1.35829302 -0.20641874 0.51890196 + 5 li 3.0000 2.08549774 0.98356285 -0.71850328 + 6 li 3.0000 -0.16476383 -1.26717754 0.09286713 + 7 li 3.0000 -1.74603258 1.49319608 -0.73013403 + 8 h 1.0000 -0.20275402 -3.34922699 -0.32687330 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9950199637 + Effective nuclear repulsion energy (a.u.) 20.0218592162 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0029354753 0.4068922595 0.0232848713 - - + 0.0654779450 -0.0219113657 -0.0161387876 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165393726 + Total DFT energy = -31.934232735401 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -2461,21 +2676,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019706 -1.772515 2.707014 0.000006 0.000065 -0.000032 - 2 h -2.594750 0.044308 0.987821 0.000034 -0.000034 -0.000017 - 3 h -0.048479 5.932682 -1.940315 0.000004 -0.000031 -0.000051 - 4 h 2.592206 0.100148 0.985705 -0.000029 -0.000038 -0.000014 - 5 li 3.681862 -2.307613 -1.341913 -0.000005 0.000015 0.000024 - 6 li -0.027513 2.430731 0.158882 -0.000016 -0.000016 -0.000000 - 7 li -3.634298 -2.386816 -1.338586 0.000003 0.000015 0.000024 - 8 h -0.065312 6.438394 -0.566120 0.000004 0.000024 0.000067 - - no constraints, skipping 0.0000000000000000 + 1 li 0.234018 1.800172 2.683931 -0.000018 0.000001 0.000043 + 2 h -2.577145 0.290850 0.965076 -0.000034 -0.000081 0.000007 + 3 h -1.233495 -5.851414 -1.709787 0.000040 0.000108 -0.000067 + 4 h 2.566802 -0.390075 0.980583 0.000009 -0.000002 -0.000065 + 5 li 3.941019 1.858664 -1.357774 -0.000013 -0.000006 0.000006 + 6 li -0.311358 -2.394618 0.175493 0.000076 -0.000326 -0.000088 + 7 li -3.299523 2.821731 -1.379753 0.000012 0.000012 -0.000014 + 8 h -0.383150 -6.329121 -0.617701 -0.000072 0.000295 0.000178 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -31.93416539 -9.3D-07 0.00006 0.00001 0.00251 0.00633 90.3 - ok +@ 9 -31.93423274 -3.0D-06 0.00042 0.00005 0.00798 0.02232 49.2 + @@ -2483,112 +2698,137 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91470 -0.00002 - 2 Stretch 1 4 1.91439 -0.00002 - 3 Stretch 1 5 2.90284 -0.00002 - 4 Stretch 1 6 2.60119 -0.00002 - 5 Stretch 1 7 2.90306 -0.00002 - 6 Stretch 2 6 1.90598 -0.00001 - 7 Stretch 2 7 1.86367 -0.00001 - 8 Stretch 3 8 0.77492 0.00006 - 9 Stretch 4 5 1.86361 -0.00001 - 10 Stretch 4 6 1.90637 -0.00001 - 11 Stretch 6 8 2.15528 -0.00001 - 12 Bend 1 2 6 85.81474 -0.00000 - 13 Bend 1 2 7 100.40067 0.00001 - 14 Bend 1 4 5 100.40400 0.00001 - 15 Bend 1 4 6 85.81271 -0.00000 - 16 Bend 1 5 4 40.43952 -0.00000 - 17 Bend 1 6 8 159.02960 -0.00000 - 18 Bend 1 6 2 47.23333 -0.00000 - 19 Bend 1 6 4 47.22295 -0.00000 - 20 Bend 1 7 2 40.44448 -0.00000 - 21 Bend 2 1 4 91.59404 0.00000 - 22 Bend 2 1 5 100.40833 0.00000 - 23 Bend 2 1 6 46.95193 0.00000 - 24 Bend 2 1 7 39.15486 -0.00000 - 25 Bend 2 6 8 133.33863 0.00000 - 26 Bend 2 6 4 92.11248 -0.00000 - 27 Bend 3 8 6 80.04512 -0.00001 - 28 Bend 4 1 5 39.15648 -0.00000 - 29 Bend 4 1 6 46.96434 0.00000 - 30 Bend 4 1 7 100.41147 0.00000 - 31 Bend 4 6 8 133.17066 0.00000 - 32 Bend 5 1 6 72.97453 0.00000 - 33 Bend 5 1 7 83.65172 0.00000 - 34 Bend 5 4 6 121.03811 0.00000 - 35 Bend 6 1 7 72.96677 0.00000 - 36 Bend 6 2 7 121.04660 0.00000 - 37 Torsion 1 2 6 8 -151.16875 0.00001 - 38 Torsion 1 2 6 4 16.28926 0.00000 - 39 Torsion 1 4 6 8 151.20105 -0.00001 - 40 Torsion 1 4 6 2 -16.29207 -0.00000 - 41 Torsion 1 5 4 6 -91.36638 -0.00000 - 42 Torsion 1 6 8 3 179.27412 -0.00000 - 43 Torsion 1 6 2 7 -99.62677 -0.00001 - 44 Torsion 1 6 4 5 99.62921 0.00001 - 45 Torsion 1 7 2 6 91.36845 0.00000 - 46 Torsion 2 1 4 5 -104.59873 0.00000 - 47 Torsion 2 1 4 6 16.21093 0.00000 - 48 Torsion 2 1 5 4 79.58493 0.00000 - 49 Torsion 2 1 6 8 101.47512 0.00000 - 50 Torsion 2 1 6 4 -157.55019 0.00000 - 51 Torsion 2 6 8 3 -99.15667 -0.00000 - 52 Torsion 2 6 1 4 157.55019 -0.00000 - 53 Torsion 2 6 1 5 122.99606 -0.00000 - 54 Torsion 2 6 1 7 34.55074 -0.00000 - 55 Torsion 2 6 4 5 83.33714 0.00000 - 56 Torsion 2 7 1 4 -79.58023 -0.00000 - 57 Torsion 2 7 1 5 -115.12009 -0.00000 - 58 Torsion 2 7 1 6 -41.02458 0.00000 - 59 Torsion 3 8 6 4 98.15372 0.00000 - 60 Torsion 4 1 2 6 -16.21430 -0.00000 - 61 Torsion 4 1 2 7 104.60426 -0.00000 - 62 Torsion 4 1 6 8 -100.97468 -0.00000 - 63 Torsion 4 5 1 6 41.03722 0.00000 - 64 Torsion 4 5 1 7 115.12439 0.00000 - 65 Torsion 4 6 1 5 -34.55413 0.00000 - 66 Torsion 4 6 1 7 -122.99945 0.00000 - 67 Torsion 4 6 2 7 -83.33751 -0.00000 - 68 Torsion 5 1 2 6 -54.62377 -0.00000 - 69 Torsion 5 1 2 7 66.19479 0.00000 - 70 Torsion 5 1 4 6 120.80966 0.00000 - 71 Torsion 5 1 6 8 -135.52881 0.00000 - 72 Torsion 5 4 1 6 -120.80966 -0.00000 - 73 Torsion 5 4 1 7 -66.19153 -0.00000 - 74 Torsion 5 4 6 8 -109.16974 -0.00000 - 75 Torsion 6 1 2 7 120.81856 0.00000 - 76 Torsion 6 2 1 7 -120.81856 -0.00000 - 77 Torsion 6 4 1 7 54.61814 0.00000 - 78 Torsion 7 1 6 8 136.02586 -0.00000 - 79 Torsion 7 2 6 8 109.20447 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91787 0.00001 + 2 Stretch 1 4 1.91826 0.00000 + 3 Stretch 1 5 2.90232 -0.00000 + 4 Stretch 1 6 2.60245 -0.00001 + 5 Stretch 1 7 2.90050 0.00001 + 6 Stretch 2 6 1.90570 -0.00003 + 7 Stretch 2 7 1.86533 0.00001 + 8 Stretch 3 8 0.77483 0.00006 + 9 Stretch 4 5 1.86442 -0.00001 + 10 Stretch 4 6 1.90432 -0.00001 + 11 Stretch 6 8 2.12428 -0.00042 + 12 Bend 1 2 6 85.78595 -0.00000 + 13 Bend 1 2 7 100.10390 -0.00000 + 14 Bend 1 4 5 100.20834 0.00000 + 15 Bend 1 4 6 85.81347 -0.00001 + 16 Bend 1 5 4 40.57754 0.00000 + 17 Bend 1 6 8 159.84620 0.00000 + 18 Bend 1 6 2 47.30334 0.00001 + 19 Bend 1 6 4 47.31806 0.00001 + 20 Bend 1 7 2 40.61440 0.00000 + 21 Bend 2 1 4 91.41418 -0.00001 + 22 Bend 2 1 5 100.32350 -0.00001 + 23 Bend 2 1 6 46.91070 -0.00001 + 24 Bend 2 1 7 39.28170 0.00000 + 25 Bend 2 6 8 139.72516 -0.00002 + 26 Bend 2 6 4 92.22206 0.00002 + 27 Bend 3 8 6 80.67650 -0.00007 + 28 Bend 4 1 5 39.21412 -0.00000 + 29 Bend 4 1 6 46.86847 -0.00000 + 30 Bend 4 1 7 100.31744 -0.00001 + 31 Bend 4 6 8 127.19033 -0.00000 + 32 Bend 5 1 6 73.03282 -0.00000 + 33 Bend 5 1 7 83.53447 -0.00001 + 34 Bend 5 4 6 121.26523 -0.00000 + 35 Bend 6 1 7 73.10167 -0.00001 + 36 Bend 6 2 7 121.23135 -0.00000 + 37 Torsion 1 2 6 8 152.49179 0.00001 + 38 Torsion 1 2 6 4 -16.48307 -0.00000 + 39 Torsion 1 4 6 8 -154.59324 0.00000 + 40 Torsion 1 4 6 2 16.47905 0.00000 + 41 Torsion 1 5 4 6 91.29264 -0.00001 + 42 Torsion 1 6 8 3 159.58619 0.00001 + 43 Torsion 1 6 2 7 99.26749 -0.00001 + 44 Torsion 1 6 4 5 -99.40713 0.00000 + 45 Torsion 1 7 2 6 -91.18972 0.00001 + 46 Torsion 2 1 4 5 104.67210 -0.00000 + 47 Torsion 2 1 4 6 -16.36398 0.00000 + 48 Torsion 2 1 5 4 -79.42325 0.00001 + 49 Torsion 2 1 6 8 -119.93333 0.00001 + 50 Torsion 2 1 6 4 157.31452 -0.00000 + 51 Torsion 2 6 8 3 59.73138 0.00002 + 52 Torsion 2 6 1 4 -157.31452 0.00000 + 53 Torsion 2 6 1 5 -122.81731 -0.00000 + 54 Torsion 2 6 1 7 -34.55677 -0.00000 + 55 Torsion 2 6 4 5 -82.92809 0.00000 + 56 Torsion 2 7 1 4 79.45894 -0.00000 + 57 Torsion 2 7 1 5 115.04977 -0.00000 + 58 Torsion 2 7 1 6 40.86390 -0.00000 + 59 Torsion 3 8 6 4 -134.14808 0.00003 + 60 Torsion 4 1 2 6 16.35238 0.00000 + 61 Torsion 4 1 2 7 -104.64244 0.00000 + 62 Torsion 4 1 6 8 82.75215 0.00002 + 63 Torsion 4 5 1 6 -40.82639 -0.00000 + 64 Torsion 4 5 1 7 -115.08645 0.00000 + 65 Torsion 4 6 1 5 34.49721 -0.00000 + 66 Torsion 4 6 1 7 122.75775 -0.00001 + 67 Torsion 4 6 2 7 82.78443 -0.00001 + 68 Torsion 5 1 2 6 54.79043 -0.00000 + 69 Torsion 5 1 2 7 -66.20439 -0.00000 + 70 Torsion 5 1 4 6 -121.03608 0.00000 + 71 Torsion 5 1 6 8 117.24936 0.00001 + 72 Torsion 5 4 1 6 121.03608 -0.00000 + 73 Torsion 5 4 1 7 66.16302 -0.00000 + 74 Torsion 5 4 6 8 105.99963 0.00000 + 75 Torsion 6 1 2 7 -120.99482 0.00000 + 76 Torsion 6 2 1 7 120.99482 -0.00000 + 77 Torsion 6 4 1 7 -54.87306 0.00000 + 78 Torsion 7 1 6 8 -154.49010 0.00001 + 79 Torsion 7 2 6 8 -108.24072 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 90.5 - Time prior to 1st pass: 90.5 + Time after variat. SCF: 49.3 + Time prior to 1st pass: 49.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342132933 -5.20D+01 3.09D-04 4.09D-05 49.8 + 1.81D-04 4.00D-05 + d= 0,ls=0.0,diis 2 -31.9342384947 -2.52D-05 1.06D-04 6.60D-07 50.3 + 2.14D-05 4.22D-07 + d= 0,ls=0.0,diis 3 -31.9342384343 6.04D-08 7.89D-05 6.25D-07 50.8 + 1.26D-05 2.99D-07 + d= 0,ls=0.0,diis 4 -31.9342393269 -8.93D-07 2.14D-05 7.85D-08 51.3 + 4.18D-06 4.96D-08 + d= 0,ls=0.0,diis 5 -31.9342394579 -1.31D-07 2.22D-06 5.56D-10 51.8 + 4.20D-07 2.52D-10 + d= 0,ls=0.0,diis 6 -31.9342394586 -6.33D-10 4.51D-07 6.24D-11 52.3 + 1.55D-07 4.70D-11 - Total DFT energy = -31.934165537061 - One electron energy = -78.886953296490 - Coulomb energy = 35.354728545134 - Exchange-Corr. energy = -8.392398863039 - Nuclear repulsion energy = 19.990458077335 + Total DFT energy = -31.934239458551 + One electron energy = -78.953488944615 + Coulomb energy = 35.386563563469 + Exchange-Corr. energy = -8.392951216646 + Nuclear repulsion energy = 20.025637139240 - Numeric. integr. density = 14.999994614942 + Numeric. integr. density = 14.999999388013 - Total iterative time = 2.0s + Total iterative time = 3.0s @@ -2596,61 +2836,103 @@ task dft frequencies numerical Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + Line search: - step= 1.00 grad=-2.7D-07 hess= 1.3D-07 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-8.5D-06 hess= 1.8D-06 energy= -31.934239 mode=downhill + new step= 2.41 predicted energy= -31.934243 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 10 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01038589 -0.93863393 1.43248598 - 2 h 1.0000 -1.37365529 0.02373003 0.52310813 - 3 h 1.0000 -0.02589388 3.13947264 -1.02714435 - 4 h 1.0000 1.37237748 0.05316573 0.52202185 - 5 li 3.0000 1.94930457 -1.22110455 -0.71037741 - 6 li 3.0000 -0.01441454 1.28646513 0.08460413 - 7 li 3.0000 -1.92408514 -1.26285706 -0.70868910 - 8 h 1.0000 -0.03454225 3.40682465 -0.29990422 - + 1 li 3.0000 0.11614185 0.94564017 1.41843049 + 2 h 1.0000 -1.36348643 0.14805161 0.49743310 + 3 h 1.0000 -0.71419781 -3.09090173 -0.84496892 + 4 h 1.0000 1.36036295 -0.20723010 0.52039601 + 5 li 3.0000 2.09192965 0.99078121 -0.70591762 + 6 li 3.0000 -0.15493248 -1.27228259 0.08174283 + 7 li 3.0000 -1.74392535 1.49318027 -0.73489190 + 8 h 1.0000 -0.15431942 -3.34321692 -0.36977471 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9904580773 + Effective nuclear repulsion energy (a.u.) 20.0308579434 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0035118539 0.4059165994 0.0229643957 - - + 0.1058252421 -0.0403266838 -0.0355705134 + + NWChem DFT Module ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 52.4 + Time prior to 1st pass: 52.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9341965490 -5.20D+01 4.64D-04 7.42D-05 52.9 + 2.57D-04 7.22D-05 + d= 0,ls=0.0,diis 2 -31.9342407241 -4.42D-05 1.48D-04 1.14D-06 53.4 + 2.90D-05 6.58D-07 + d= 0,ls=0.0,diis 3 -31.9342403136 4.10D-07 1.06D-04 1.25D-06 53.9 + 1.71D-05 5.90D-07 + d= 0,ls=0.0,diis 4 -31.9342421798 -1.87D-06 2.55D-05 1.13D-07 54.4 + 5.23D-06 7.36D-08 + d= 0,ls=0.0,diis 5 -31.9342423676 -1.88D-07 2.92D-06 1.02D-09 54.9 + 5.57D-07 4.47D-10 + d= 0,ls=0.0,diis 6 -31.9342423687 -1.15D-09 6.17D-07 1.21D-10 55.4 + 2.11D-07 9.16D-11 + + + Total DFT energy = -31.934242368712 + One electron energy = -78.963517673049 + Coulomb energy = 35.391235872497 + Exchange-Corr. energy = -8.392818511584 + Nuclear repulsion energy = 20.030857943425 + + Numeric. integr. density = 14.999998572711 + + Total iterative time = 3.0s - - The DFT is already converged - - Total DFT energy = -31.934165537061 - + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -2659,21 +2941,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019626 -1.773761 2.707006 0.000005 0.000035 0.000002 - 2 h -2.595832 0.044843 0.988531 0.000004 -0.000012 -0.000002 - 3 h -0.048932 5.932743 -1.941021 0.000004 -0.000015 -0.000028 - 4 h 2.593417 0.100469 0.986478 -0.000001 -0.000014 -0.000000 - 5 li 3.683651 -2.307553 -1.342419 0.000015 -0.000007 -0.000002 - 6 li -0.027240 2.431067 0.159879 -0.000015 0.000012 -0.000009 - 7 li -3.635994 -2.386454 -1.339228 -0.000016 -0.000008 -0.000002 - 8 h -0.065275 6.437965 -0.566737 0.000004 0.000008 0.000041 - - no constraints, skipping 0.0000000000000000 + 1 li 0.219476 1.787001 2.680445 -0.000079 -0.000026 0.000027 + 2 h -2.576616 0.279777 0.940012 -0.000112 0.000109 -0.000003 + 3 h -1.349638 -5.840957 -1.596760 -0.000683 0.000788 -0.000578 + 4 h 2.570713 -0.391608 0.983406 0.000031 0.000049 -0.000056 + 5 li 3.953174 1.872305 -1.333991 -0.000016 -0.000056 0.000013 + 6 li -0.292780 -2.404265 0.154472 0.000135 -0.000670 -0.000303 + 7 li -3.295541 2.821702 -1.388744 0.000003 -0.000028 0.000055 + 8 h -0.291621 -6.317764 -0.698773 0.000721 -0.000167 0.000845 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -31.93416554 -1.4D-07 0.00003 0.00000 0.00079 0.00179 95.4 - ok +@ 10 -31.93424237 -9.6D-06 0.00110 0.00015 0.04314 0.11835 56.6 + @@ -2681,174 +2963,241 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91538 -0.00000 - 2 Stretch 1 4 1.91511 -0.00000 - 3 Stretch 1 5 2.90363 0.00001 - 4 Stretch 1 6 2.60163 -0.00000 - 5 Stretch 1 7 2.90378 0.00001 - 6 Stretch 2 6 1.90639 0.00000 - 7 Stretch 2 7 1.86430 0.00001 - 8 Stretch 3 8 0.77487 0.00003 - 9 Stretch 4 5 1.86425 0.00001 - 10 Stretch 4 6 1.90671 0.00000 - 11 Stretch 6 8 2.15504 -0.00001 - 12 Bend 1 2 6 85.80248 -0.00000 - 13 Bend 1 2 7 100.38723 0.00000 - 14 Bend 1 4 5 100.39199 0.00000 - 15 Bend 1 4 6 85.80116 -0.00000 - 16 Bend 1 5 4 40.44647 -0.00000 - 17 Bend 1 6 8 159.07341 -0.00000 - 18 Bend 1 6 2 47.24381 0.00000 - 19 Bend 1 6 4 47.23483 -0.00000 - 20 Bend 1 7 2 40.45169 -0.00000 - 21 Bend 2 1 4 91.60318 0.00001 - 22 Bend 2 1 5 100.42874 0.00001 - 23 Bend 2 1 6 46.95371 0.00000 - 24 Bend 2 1 7 39.16109 -0.00000 - 25 Bend 2 6 8 133.32166 -0.00000 - 26 Bend 2 6 4 92.14175 -0.00000 - 27 Bend 3 8 6 80.08867 -0.00000 - 28 Bend 4 1 5 39.16154 -0.00000 - 29 Bend 4 1 6 46.96401 0.00000 - 30 Bend 4 1 7 100.43100 0.00001 - 31 Bend 4 6 8 133.16778 -0.00000 - 32 Bend 5 1 6 72.97547 0.00000 - 33 Bend 5 1 7 83.67386 0.00000 - 34 Bend 5 4 6 121.03414 0.00000 - 35 Bend 6 1 7 72.96937 0.00000 - 36 Bend 6 2 7 121.04049 0.00000 - 37 Torsion 1 2 6 8 -151.23599 0.00000 - 38 Torsion 1 2 6 4 16.26595 0.00000 - 39 Torsion 1 4 6 8 151.26560 -0.00000 - 40 Torsion 1 4 6 2 -16.26837 -0.00000 - 41 Torsion 1 5 4 6 -91.34464 0.00000 - 42 Torsion 1 6 8 3 179.31454 -0.00000 - 43 Torsion 1 6 2 7 -99.60358 -0.00000 - 44 Torsion 1 6 4 5 99.60817 0.00000 - 45 Torsion 1 7 2 6 91.34458 -0.00000 - 46 Torsion 2 1 4 5 -104.61859 -0.00000 - 47 Torsion 2 1 4 6 16.18479 0.00000 - 48 Torsion 2 1 5 4 79.57580 0.00000 - 49 Torsion 2 1 6 8 101.43494 0.00000 - 50 Torsion 2 1 6 4 -157.58813 0.00000 - 51 Torsion 2 6 8 3 -99.10396 -0.00000 - 52 Torsion 2 6 1 4 157.58813 -0.00000 - 53 Torsion 2 6 1 5 123.02734 0.00000 - 54 Torsion 2 6 1 7 34.55900 -0.00000 - 55 Torsion 2 6 4 5 83.33980 0.00000 - 56 Torsion 2 7 1 4 -79.57271 -0.00000 - 57 Torsion 2 7 1 5 -115.11987 -0.00000 - 58 Torsion 2 7 1 6 -41.02980 0.00000 - 59 Torsion 3 8 6 4 98.14371 0.00000 - 60 Torsion 4 1 2 6 -16.18759 -0.00000 - 61 Torsion 4 1 2 7 104.62236 0.00000 - 62 Torsion 4 1 6 8 -100.97692 0.00000 - 63 Torsion 4 5 1 6 41.03996 0.00000 - 64 Torsion 4 5 1 7 115.12348 0.00000 - 65 Torsion 4 6 1 5 -34.56079 0.00000 - 66 Torsion 4 6 1 7 -123.02914 -0.00000 - 67 Torsion 4 6 2 7 -83.33763 -0.00000 - 68 Torsion 5 1 2 6 -54.60085 -0.00000 - 69 Torsion 5 1 2 7 66.20910 0.00000 - 70 Torsion 5 1 4 6 120.80338 0.00000 - 71 Torsion 5 1 6 8 -135.53771 0.00000 - 72 Torsion 5 4 1 6 -120.80338 -0.00000 - 73 Torsion 5 4 1 7 -66.20621 -0.00000 - 74 Torsion 5 4 6 8 -109.12622 -0.00000 - 75 Torsion 6 1 2 7 120.80995 0.00000 - 76 Torsion 6 2 1 7 -120.80995 -0.00000 - 77 Torsion 6 4 1 7 54.59717 0.00000 - 78 Torsion 7 1 6 8 135.99394 -0.00000 - 79 Torsion 7 2 6 8 109.16044 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91669 0.00001 + 2 Stretch 1 4 1.91929 0.00002 + 3 Stretch 1 5 2.90149 -0.00000 + 4 Stretch 1 6 2.60373 0.00001 + 5 Stretch 1 7 2.89766 -0.00001 + 6 Stretch 2 6 1.91069 0.00006 + 7 Stretch 2 7 1.86353 -0.00004 + 8 Stretch 3 8 0.77649 0.00110 + 9 Stretch 4 5 1.86394 -0.00003 + 10 Stretch 4 6 1.90338 -0.00001 + 11 Stretch 6 8 2.11958 -0.00066 + 12 Bend 1 2 6 85.73245 -0.00002 + 13 Bend 1 2 7 100.07790 0.00001 + 14 Bend 1 4 5 100.14862 0.00000 + 15 Bend 1 4 6 85.86259 0.00000 + 16 Bend 1 5 4 40.62717 0.00001 + 17 Bend 1 6 8 160.32274 0.00000 + 18 Bend 1 6 2 47.23042 -0.00001 + 19 Bend 1 6 4 47.32491 0.00001 + 20 Bend 1 7 2 40.63617 0.00000 + 21 Bend 2 1 4 91.47016 0.00001 + 22 Bend 2 1 5 100.38959 0.00000 + 23 Bend 2 1 6 47.03713 0.00003 + 24 Bend 2 1 7 39.28593 -0.00001 + 25 Bend 2 6 8 140.60838 -0.00000 + 26 Bend 2 6 4 92.14693 0.00000 + 27 Bend 3 8 6 79.20304 -0.00035 + 28 Bend 4 1 5 39.22421 -0.00001 + 29 Bend 4 1 6 46.81250 -0.00001 + 30 Bend 4 1 7 100.48247 0.00001 + 31 Bend 4 6 8 126.55374 0.00000 + 32 Bend 5 1 6 73.03878 -0.00002 + 33 Bend 5 1 7 83.69019 0.00001 + 34 Bend 5 4 6 121.36452 -0.00000 + 35 Bend 6 1 7 73.29938 0.00001 + 36 Bend 6 2 7 121.45519 0.00000 + 37 Torsion 1 2 6 8 153.47110 -0.00000 + 38 Torsion 1 2 6 4 -16.52406 -0.00001 + 39 Torsion 1 4 6 8 -155.61305 -0.00000 + 40 Torsion 1 4 6 2 16.49819 0.00000 + 41 Torsion 1 5 4 6 91.33355 0.00001 + 42 Torsion 1 6 8 3 150.83816 0.00001 + 43 Torsion 1 6 2 7 99.21004 -0.00000 + 44 Torsion 1 6 4 5 -99.36958 -0.00001 + 45 Torsion 1 7 2 6 -91.15295 0.00002 + 46 Torsion 2 1 4 5 104.70491 -0.00001 + 47 Torsion 2 1 4 6 -16.43884 -0.00001 + 48 Torsion 2 1 5 4 -79.43433 -0.00002 + 49 Torsion 2 1 6 8 -122.66960 0.00001 + 50 Torsion 2 1 6 4 157.25805 -0.00000 + 51 Torsion 2 6 8 3 47.67981 0.00002 + 52 Torsion 2 6 1 4 -157.25805 0.00000 + 53 Torsion 2 6 1 5 -122.79818 -0.00000 + 54 Torsion 2 6 1 7 -34.42888 0.00001 + 55 Torsion 2 6 4 5 -82.87139 -0.00001 + 56 Torsion 2 7 1 4 79.34121 0.00001 + 57 Torsion 2 7 1 5 114.94266 -0.00001 + 58 Torsion 2 7 1 6 40.80056 0.00002 + 59 Torsion 3 8 6 4 -144.80147 0.00003 + 60 Torsion 4 1 2 6 16.37699 0.00000 + 61 Torsion 4 1 2 7 -104.83597 0.00000 + 62 Torsion 4 1 6 8 80.07235 0.00002 + 63 Torsion 4 5 1 6 -40.72357 0.00000 + 64 Torsion 4 5 1 7 -115.14579 -0.00001 + 65 Torsion 4 6 1 5 34.45987 -0.00001 + 66 Torsion 4 6 1 7 122.82917 0.00001 + 67 Torsion 4 6 2 7 82.68598 -0.00001 + 68 Torsion 5 1 2 6 54.82762 -0.00001 + 69 Torsion 5 1 2 7 -66.38533 -0.00001 + 70 Torsion 5 1 4 6 -121.14374 0.00000 + 71 Torsion 5 1 6 8 114.53222 0.00001 + 72 Torsion 5 4 1 6 121.14374 -0.00000 + 73 Torsion 5 4 1 7 66.20812 -0.00000 + 74 Torsion 5 4 6 8 105.01738 -0.00001 + 75 Torsion 6 1 2 7 -121.21296 0.00000 + 76 Torsion 6 2 1 7 121.21296 -0.00000 + 77 Torsion 6 4 1 7 -54.93562 0.00000 + 78 Torsion 7 1 6 8 -157.09848 0.00003 + 79 Torsion 7 2 6 8 -107.31886 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 95.7 - Time prior to 1st pass: 95.7 + Time after variat. SCF: 56.7 + Time prior to 1st pass: 56.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342448253 -5.20D+01 1.89D-04 1.46D-05 57.3 + 7.86D-05 1.41D-05 + d= 0,ls=0.0,diis 2 -31.9342529776 -8.15D-06 7.77D-05 2.44D-07 57.8 + 1.27D-05 1.16D-07 + d= 0,ls=0.0,diis 3 -31.9342527195 2.58D-07 5.13D-05 3.70D-07 58.3 + 8.50D-06 1.84D-07 + d= 0,ls=0.0,diis 4 -31.9342533137 -5.94D-07 8.73D-06 1.20D-08 58.8 + 1.75D-06 7.77D-09 + d= 0,ls=0.0,diis 5 -31.9342533327 -1.89D-08 1.37D-06 2.57D-10 59.3 + 3.09D-07 1.31D-10 + d= 0,ls=0.0,diis 6 -31.9342533330 -3.32D-10 3.15D-07 3.11D-11 59.7 + 9.96D-08 2.32D-11 - Total DFT energy = -31.934165580165 - One electron energy = -78.887064512462 - Coulomb energy = 35.354896549495 - Exchange-Corr. energy = -8.392434967255 - Nuclear repulsion energy = 19.990437350057 + Total DFT energy = -31.934253332983 + One electron energy = -78.953145154884 + Coulomb energy = 35.386143567927 + Exchange-Corr. energy = -8.392738670060 + Nuclear repulsion energy = 20.025486924035 - Numeric. integr. density = 14.999994576296 + Numeric. integr. density = 14.999998238274 - Total iterative time = 1.9s + Total iterative time = 3.1s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-4.2D-08 hess=-1.1D-09 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-1.1D-05 hess= 4.1D-07 energy= -31.934253 mode=restrict + new step= 4.00 predicted energy= -31.934281 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 11 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01038710 -0.93877194 1.43248497 - 2 h 1.0000 -1.37378892 0.02379064 0.52325673 - 3 h 1.0000 -0.02594257 3.13954225 -1.02721376 - 4 h 1.0000 1.37252806 0.05321898 0.52217655 - 5 li 3.0000 1.94894052 -1.22122679 -0.71049749 - 6 li 3.0000 -0.01438337 1.28645012 0.08478076 - 7 li 3.0000 -1.92372067 -1.26292387 -0.70883750 - 8 h 1.0000 -0.03454331 3.40698325 -0.30004523 - + 1 li 3.0000 0.10951911 0.94230837 1.41910987 + 2 h 1.0000 -1.36273356 0.14988960 0.48460048 + 3 h 1.0000 -0.77072494 -3.12581032 -0.77650413 + 4 h 1.0000 1.36097806 -0.20438797 0.52072072 + 5 li 3.0000 2.09909010 1.00566882 -0.69032413 + 6 li 3.0000 -0.14889276 -1.26982159 0.06760032 + 7 li 3.0000 -1.73782433 1.50566956 -0.73666369 + 8 h 1.0000 -0.11183871 -3.33949454 -0.42609014 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9904373501 + Effective nuclear repulsion energy (a.u.) 20.0092189122 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0036358111 0.4046237573 0.0226133823 - - + 0.1537428142 0.0598518456 -0.0342153345 + + NWChem DFT Module ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 59.8 + Time prior to 1st pass: 59.8 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342075574 -5.19D+01 5.38D-04 1.27D-04 60.4 + 2.22D-04 1.24D-04 + d= 0,ls=0.0,diis 2 -31.9342778702 -7.03D-05 2.18D-04 1.96D-06 60.9 + 3.70D-05 9.81D-07 + d= 0,ls=0.0,diis 3 -31.9342756791 2.19D-06 1.45D-04 3.03D-06 61.4 + 2.45D-05 1.54D-06 + d= 0,ls=0.0,diis 4 -31.9342805728 -4.89D-06 2.39D-05 9.26D-08 61.8 + 4.92D-06 5.95D-08 + d= 0,ls=0.0,diis 5 -31.9342807201 -1.47D-07 3.85D-06 2.16D-09 62.3 + 8.77D-07 1.11D-09 + d= 0,ls=0.0,diis 6 -31.9342807228 -2.79D-09 9.10D-07 2.69D-10 62.8 + 2.83D-07 1.90D-10 + + + Total DFT energy = -31.934280722849 + One electron energy = -78.921845994226 + Coulomb energy = 35.370858653425 + Exchange-Corr. energy = -8.392512294262 + Nuclear repulsion energy = 20.009218912215 + + Numeric. integr. density = 14.999996849935 + + Total iterative time = 3.0s - - The DFT is already converged - - Total DFT energy = -31.934165580165 - + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -2857,21 +3206,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019629 -1.774022 2.707004 0.000005 0.000032 -0.000006 - 2 h -2.596085 0.044958 0.988812 -0.000003 -0.000005 0.000002 - 3 h -0.049024 5.932875 -1.941153 0.000003 -0.000004 -0.000005 - 4 h 2.593702 0.100569 0.986771 0.000006 -0.000006 0.000004 - 5 li 3.682964 -2.307784 -1.342646 0.000009 -0.000010 -0.000002 - 6 li -0.027181 2.431038 0.160212 -0.000014 0.000003 -0.000007 - 7 li -3.635305 -2.386580 -1.339509 -0.000011 -0.000011 -0.000002 - 8 h -0.065277 6.438265 -0.567003 0.000004 0.000001 0.000016 - - no constraints, skipping 0.0000000000000000 + 1 li 0.206961 1.780705 2.681729 -0.000143 -0.000036 0.000006 + 2 h -2.575193 0.283250 0.915762 -0.000124 0.000262 0.000024 + 3 h -1.456459 -5.906925 -1.467380 -0.000685 0.000445 -0.000372 + 4 h 2.571876 -0.386237 0.984019 0.000032 0.000085 -0.000021 + 5 li 3.966705 1.900439 -1.304523 -0.000003 -0.000071 0.000002 + 6 li -0.281367 -2.399615 0.127746 0.000258 -0.000539 -0.000272 + 7 li -3.284012 2.845303 -1.392093 0.000004 -0.000045 0.000099 + 8 h -0.211345 -6.310730 -0.805194 0.000661 -0.000102 0.000533 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -31.93416558 -4.3D-08 0.00001 0.00000 0.00028 0.00069 100.4 - ok ok +@ 11 -31.93428072 -3.8D-05 0.00087 0.00011 0.04772 0.12421 64.1 + @@ -2879,174 +3228,242 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91551 -0.00000 - 2 Stretch 1 4 1.91524 -0.00000 - 3 Stretch 1 5 2.90347 0.00001 - 4 Stretch 1 6 2.60164 -0.00000 - 5 Stretch 1 7 2.90364 0.00001 - 6 Stretch 2 6 1.90645 0.00000 - 7 Stretch 2 7 1.86443 0.00001 - 8 Stretch 3 8 0.77484 0.00000 - 9 Stretch 4 5 1.86439 0.00001 - 10 Stretch 4 6 1.90675 0.00000 - 11 Stretch 6 8 2.15526 -0.00000 - 12 Bend 1 2 6 85.79779 -0.00000 - 13 Bend 1 2 7 100.37096 0.00000 - 14 Bend 1 4 5 100.37457 0.00000 - 15 Bend 1 4 6 85.79697 -0.00000 - 16 Bend 1 5 4 40.45519 -0.00000 - 17 Bend 1 6 8 159.08565 -0.00000 - 18 Bend 1 6 2 47.24721 0.00000 - 19 Bend 1 6 4 47.23844 0.00000 - 20 Bend 1 7 2 40.45982 -0.00000 - 21 Bend 2 1 4 91.60745 0.00001 - 22 Bend 2 1 5 100.42871 0.00001 - 23 Bend 2 1 6 46.95500 0.00000 - 24 Bend 2 1 7 39.16922 0.00000 - 25 Bend 2 6 8 133.31691 -0.00000 - 26 Bend 2 6 4 92.15098 0.00000 - 27 Bend 3 8 6 80.08817 -0.00000 - 28 Bend 4 1 5 39.17023 0.00000 - 29 Bend 4 1 6 46.96459 0.00000 - 30 Bend 4 1 7 100.43063 0.00001 - 31 Bend 4 6 8 133.16576 -0.00000 - 32 Bend 5 1 6 72.97581 0.00000 - 33 Bend 5 1 7 83.65983 0.00000 - 34 Bend 5 4 6 121.01938 0.00000 - 35 Bend 6 1 7 72.96964 0.00000 - 36 Bend 6 2 7 121.02522 0.00000 - 37 Torsion 1 2 6 8 -151.25489 0.00000 - 38 Torsion 1 2 6 4 16.25843 0.00000 - 39 Torsion 1 4 6 8 151.28396 -0.00000 - 40 Torsion 1 4 6 2 -16.26079 -0.00000 - 41 Torsion 1 5 4 6 -91.32622 0.00000 - 42 Torsion 1 6 8 3 179.32222 -0.00000 - 43 Torsion 1 6 2 7 -99.58137 -0.00000 - 44 Torsion 1 6 4 5 99.58494 0.00000 - 45 Torsion 1 7 2 6 91.32615 -0.00000 - 46 Torsion 2 1 4 5 -104.61062 -0.00000 - 47 Torsion 2 1 4 6 16.17662 0.00000 - 48 Torsion 2 1 5 4 79.58641 0.00000 - 49 Torsion 2 1 6 8 101.42487 0.00000 - 50 Torsion 2 1 6 4 -157.60029 0.00000 - 51 Torsion 2 6 8 3 -99.09153 -0.00000 - 52 Torsion 2 6 1 4 157.60029 -0.00000 - 53 Torsion 2 6 1 5 123.02559 0.00000 - 54 Torsion 2 6 1 7 34.57268 -0.00000 - 55 Torsion 2 6 4 5 83.32415 -0.00000 - 56 Torsion 2 7 1 4 -79.58353 -0.00000 - 57 Torsion 2 7 1 5 -115.13390 -0.00000 - 58 Torsion 2 7 1 6 -41.03945 0.00000 - 59 Torsion 3 8 6 4 98.13952 0.00000 - 60 Torsion 4 1 2 6 -16.17922 -0.00000 - 61 Torsion 4 1 2 7 104.61402 0.00000 - 62 Torsion 4 1 6 8 -100.97484 0.00000 - 63 Torsion 4 5 1 6 41.04871 0.00000 - 64 Torsion 4 5 1 7 115.13652 0.00000 - 65 Torsion 4 6 1 5 -34.57470 0.00000 - 66 Torsion 4 6 1 7 -123.02760 -0.00000 - 67 Torsion 4 6 2 7 -83.32294 -0.00000 - 68 Torsion 5 1 2 6 -54.60259 -0.00000 - 69 Torsion 5 1 2 7 66.19064 0.00000 - 70 Torsion 5 1 4 6 120.78725 0.00000 - 71 Torsion 5 1 6 8 -135.54954 0.00000 - 72 Torsion 5 4 1 6 -120.78725 -0.00000 - 73 Torsion 5 4 1 7 -66.18866 -0.00000 - 74 Torsion 5 4 6 8 -109.13110 -0.00000 - 75 Torsion 6 1 2 7 120.79324 0.00000 - 76 Torsion 6 2 1 7 -120.79324 -0.00000 - 77 Torsion 6 4 1 7 54.59859 0.00000 - 78 Torsion 7 1 6 8 135.99756 -0.00000 - 79 Torsion 7 2 6 8 109.16374 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91540 -0.00001 + 2 Stretch 1 4 1.92046 0.00004 + 3 Stretch 1 5 2.90037 0.00001 + 4 Stretch 1 6 2.60516 0.00005 + 5 Stretch 1 7 2.89438 -0.00004 + 6 Stretch 2 6 1.91386 0.00013 + 7 Stretch 2 7 1.86288 -0.00006 + 8 Stretch 3 8 0.77626 0.00087 + 9 Stretch 4 5 1.86432 -0.00003 + 10 Stretch 4 6 1.90268 0.00000 + 11 Stretch 6 8 2.12806 -0.00037 + 12 Bend 1 2 6 85.73878 -0.00002 + 13 Bend 1 2 7 99.99284 0.00002 + 14 Bend 1 4 5 100.03930 0.00000 + 15 Bend 1 4 6 85.90815 0.00002 + 16 Bend 1 5 4 40.69298 0.00002 + 17 Bend 1 6 8 160.81456 0.00000 + 18 Bend 1 6 2 47.15538 -0.00003 + 19 Bend 1 6 4 47.33218 0.00000 + 20 Bend 1 7 2 40.67196 0.00000 + 21 Bend 2 1 4 91.46816 0.00003 + 22 Bend 2 1 5 100.45478 0.00001 + 23 Bend 2 1 6 47.10584 0.00005 + 24 Bend 2 1 7 39.33520 -0.00002 + 25 Bend 2 6 8 141.53978 0.00002 + 26 Bend 2 6 4 92.06452 -0.00003 + 27 Bend 3 8 6 79.75973 -0.00016 + 28 Bend 4 1 5 39.26772 -0.00002 + 29 Bend 4 1 6 46.75967 -0.00002 + 30 Bend 4 1 7 100.58590 0.00002 + 31 Bend 4 6 8 125.87596 0.00000 + 32 Bend 5 1 6 73.09916 -0.00003 + 33 Bend 5 1 7 83.79239 0.00002 + 34 Bend 5 4 6 121.52914 -0.00000 + 35 Bend 6 1 7 73.47520 0.00003 + 36 Bend 6 2 7 121.65063 0.00001 + 37 Torsion 1 2 6 8 154.61032 -0.00001 + 38 Torsion 1 2 6 4 -16.58421 -0.00000 + 39 Torsion 1 4 6 8 -156.71637 -0.00000 + 40 Torsion 1 4 6 2 16.53560 -0.00000 + 41 Torsion 1 5 4 6 91.35202 0.00002 + 42 Torsion 1 6 8 3 141.34310 -0.00000 + 43 Torsion 1 6 2 7 99.11867 0.00000 + 44 Torsion 1 6 4 5 -99.27362 -0.00001 + 45 Torsion 1 7 2 6 -91.14494 0.00002 + 46 Torsion 2 1 4 5 104.79939 -0.00002 + 47 Torsion 2 1 4 6 -16.51650 -0.00002 + 48 Torsion 2 1 5 4 -79.36573 -0.00003 + 49 Torsion 2 1 6 8 -125.75619 0.00001 + 50 Torsion 2 1 6 4 157.17460 -0.00001 + 51 Torsion 2 6 8 3 34.40820 0.00002 + 52 Torsion 2 6 1 4 -157.17460 0.00001 + 53 Torsion 2 6 1 5 -122.76238 -0.00000 + 54 Torsion 2 6 1 7 -34.35180 0.00002 + 55 Torsion 2 6 4 5 -82.73802 -0.00001 + 56 Torsion 2 7 1 4 79.22644 0.00001 + 57 Torsion 2 7 1 5 114.87819 -0.00000 + 58 Torsion 2 7 1 6 40.70673 0.00003 + 59 Torsion 3 8 6 4 -156.47446 0.00002 + 60 Torsion 4 1 2 6 16.42084 -0.00000 + 61 Torsion 4 1 2 7 -104.98993 -0.00000 + 62 Torsion 4 1 6 8 77.06921 0.00002 + 63 Torsion 4 5 1 6 -40.57555 0.00001 + 64 Torsion 4 5 1 7 -115.15069 -0.00002 + 65 Torsion 4 6 1 5 34.41222 -0.00001 + 66 Torsion 4 6 1 7 122.82280 0.00002 + 67 Torsion 4 6 2 7 82.53446 0.00000 + 68 Torsion 5 1 2 6 54.90354 -0.00001 + 69 Torsion 5 1 2 7 -66.50723 -0.00001 + 70 Torsion 5 1 4 6 -121.31589 -0.00000 + 71 Torsion 5 1 6 8 111.48143 0.00001 + 72 Torsion 5 4 1 6 121.31589 0.00000 + 73 Torsion 5 4 1 7 66.27205 -0.00000 + 74 Torsion 5 4 6 8 104.01001 -0.00001 + 75 Torsion 6 1 2 7 -121.41077 -0.00000 + 76 Torsion 6 2 1 7 121.41077 0.00000 + 77 Torsion 6 4 1 7 -55.04384 -0.00000 + 78 Torsion 7 1 6 8 -160.10799 0.00003 + 79 Torsion 7 2 6 8 -106.27101 -0.00001 + + Restricting large step in mode 1 eval= 1.2D-05 step=-2.2D+00 new=-3.0D-01 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 100.6 - Time prior to 1st pass: 100.6 + Time after variat. SCF: 64.2 + Time prior to 1st pass: 64.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342725874 -5.19D+01 2.80D-04 4.16D-05 64.7 + 1.52D-04 4.09D-05 + d= 0,ls=0.0,diis 2 -31.9342954850 -2.29D-05 1.17D-04 6.84D-07 65.2 + 2.39D-05 4.15D-07 + d= 0,ls=0.0,diis 3 -31.9342948864 5.99D-07 8.26D-05 9.44D-07 65.7 + 1.47D-05 5.22D-07 + d= 0,ls=0.0,diis 4 -31.9342963821 -1.50D-06 1.65D-05 4.31D-08 66.2 + 3.21D-06 2.66D-08 + d= 0,ls=0.0,diis 5 -31.9342964520 -6.99D-08 2.42D-06 9.14D-10 66.7 + 5.60D-07 5.27D-10 + d= 0,ls=0.0,diis 6 -31.9342964532 -1.28D-09 5.88D-07 1.01D-10 67.2 + 1.71D-07 6.65D-11 - Total DFT energy = -31.934165623123 - One electron energy = -78.886512483333 - Coulomb energy = 35.354677470843 - Exchange-Corr. energy = -8.392446381895 - Nuclear repulsion energy = 19.990115771262 + Total DFT energy = -31.934296453249 + One electron energy = -78.881016371733 + Coulomb energy = 35.351061664010 + Exchange-Corr. energy = -8.392492958928 + Nuclear repulsion energy = 19.988151213402 - Numeric. integr. density = 14.999994579795 + Numeric. integr. density = 14.999995960197 - Total iterative time = 2.0s + Total iterative time = 3.0s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-5.1D-08 hess= 8.2D-09 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-2.4D-05 hess= 8.3D-06 energy= -31.934296 mode=downhill + new step= 1.45 predicted energy= -31.934298 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 12 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01037351 -0.93918518 1.43249284 - 2 h 1.0000 -1.37393993 0.02390522 0.52355728 - 3 h 1.0000 -0.02610879 3.13944912 -1.02744396 - 4 h 1.0000 1.37274041 0.05326147 0.52250291 - 5 li 3.0000 1.94867012 -1.22114890 -0.71071228 - 6 li 3.0000 -0.01428411 1.28643495 0.08520567 - 7 li 3.0000 -1.92343308 -1.26269044 -0.70912418 - 8 h 1.0000 -0.03454131 3.40703639 -0.30037326 - + 1 li 3.0000 0.10674336 0.94329054 1.42055746 + 2 h 1.0000 -1.36251236 0.15689203 0.47803933 + 3 h 1.0000 -0.79654032 -3.16565990 -0.73211780 + 4 h 1.0000 1.35967482 -0.20105371 0.52047605 + 5 li 3.0000 2.10385356 1.01698907 -0.68015007 + 6 li 3.0000 -0.14936146 -1.26329928 0.05787732 + 7 li 3.0000 -1.73287452 1.52081309 -0.73569326 + 8 h 1.0000 -0.09141011 -3.34394992 -0.46653974 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9901157713 + Effective nuclear repulsion energy (a.u.) 19.9787577615 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0040245771 0.4041812161 0.0223537875 - - + 0.1781914239 0.1882332516 -0.0233717532 + + NWChem DFT Module ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 67.3 + Time prior to 1st pass: 67.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342934441 -5.19D+01 1.18D-04 8.26D-06 67.9 + 6.68D-05 8.20D-06 + d= 0,ls=0.0,diis 2 -31.9342979545 -4.51D-06 5.05D-05 1.36D-07 68.4 + 1.07D-05 9.04D-08 + d= 0,ls=0.0,diis 3 -31.9342978534 1.01D-07 3.67D-05 1.77D-07 68.9 + 6.63D-06 1.01D-07 + d= 0,ls=0.0,diis 4 -31.9342981307 -2.77D-07 7.91D-06 1.01D-08 69.3 + 1.51D-06 6.12D-09 + d= 0,ls=0.0,diis 5 -31.9342981473 -1.66D-08 1.00D-06 1.70D-10 69.8 + 2.36D-07 1.01D-10 + d= 0,ls=0.0,diis 6 -31.9342981475 -2.42D-10 2.72D-07 1.80D-11 70.3 + 7.15D-08 1.11D-11 + + + Total DFT energy = -31.934298147510 + One electron energy = -78.862798848330 + Coulomb energy = 35.342229461510 + Exchange-Corr. energy = -8.392486522160 + Nuclear repulsion energy = 19.978757761470 + + Numeric. integr. density = 14.999995513452 + + Total iterative time = 3.0s - - The DFT is already converged - - Total DFT energy = -31.934165623123 - + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -3055,21 +3472,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019603 -1.774803 2.707019 0.000005 0.000019 -0.000007 - 2 h -2.596370 0.045174 0.989380 -0.000013 0.000006 0.000009 - 3 h -0.049338 5.932699 -1.941588 0.000003 0.000009 0.000022 - 4 h 2.594103 0.100650 0.987387 0.000015 0.000006 0.000010 - 5 li 3.682453 -2.307637 -1.343051 0.000006 -0.000015 -0.000006 - 6 li -0.026993 2.431010 0.161015 -0.000013 -0.000002 -0.000010 - 7 li -3.634761 -2.386139 -1.340050 -0.000007 -0.000015 -0.000005 - 8 h -0.065274 6.438365 -0.567623 0.000004 -0.000008 -0.000013 - - no constraints, skipping 0.0000000000000000 + 1 li 0.201716 1.782561 2.684464 -0.000174 -0.000034 -0.000014 + 2 h -2.574775 0.296483 0.903363 -0.000088 0.000330 0.000063 + 3 h -1.505243 -5.982230 -1.383502 0.000442 -0.000240 0.000104 + 4 h 2.569413 -0.379936 0.983557 0.000011 0.000091 0.000026 + 5 li 3.975707 1.921831 -1.285297 0.000017 -0.000051 -0.000016 + 6 li -0.282252 -2.387289 0.109372 0.000338 -0.000183 -0.000180 + 7 li -3.274658 2.873920 -1.390259 0.000005 -0.000045 0.000112 + 8 h -0.172740 -6.319149 -0.881632 -0.000551 0.000132 -0.000094 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -31.93416562 -4.3D-08 0.00002 0.00000 0.00042 0.00080 105.3 - ok +@ 12 -31.93429815 -1.7D-05 0.00049 0.00007 0.03246 0.08500 71.6 + @@ -3077,174 +3494,242 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91573 0.00000 - 2 Stretch 1 4 1.91548 0.00000 - 3 Stretch 1 5 2.90342 0.00001 - 4 Stretch 1 6 2.60176 -0.00000 - 5 Stretch 1 7 2.90358 0.00001 - 6 Stretch 2 6 1.90651 0.00000 - 7 Stretch 2 7 1.86461 0.00001 - 8 Stretch 3 8 0.77479 -0.00002 - 9 Stretch 4 5 1.86457 0.00001 - 10 Stretch 4 6 1.90677 0.00000 - 11 Stretch 6 8 2.15547 -0.00000 - 12 Bend 1 2 6 85.79476 -0.00000 - 13 Bend 1 2 7 100.35368 0.00000 - 14 Bend 1 4 5 100.35632 0.00000 - 15 Bend 1 4 6 85.79455 -0.00000 - 16 Bend 1 5 4 40.46522 -0.00000 - 17 Bend 1 6 8 159.11741 -0.00000 - 18 Bend 1 6 2 47.25133 0.00000 - 19 Bend 1 6 4 47.24325 0.00000 - 20 Bend 1 7 2 40.46921 -0.00000 - 21 Bend 2 1 4 91.60851 0.00000 - 22 Bend 2 1 5 100.42779 0.00000 - 23 Bend 2 1 6 46.95391 0.00000 - 24 Bend 2 1 7 39.17711 0.00000 - 25 Bend 2 6 8 133.30917 -0.00000 - 26 Bend 2 6 4 92.16399 0.00000 - 27 Bend 3 8 6 80.09496 0.00000 - 28 Bend 4 1 5 39.17846 0.00000 - 29 Bend 4 1 6 46.96221 0.00000 - 30 Bend 4 1 7 100.42892 0.00000 - 31 Bend 4 6 8 133.16754 -0.00000 - 32 Bend 5 1 6 72.97146 0.00000 - 33 Bend 5 1 7 83.64696 0.00000 - 34 Bend 5 4 6 120.99984 0.00000 - 35 Bend 6 1 7 72.96547 0.00000 - 36 Bend 6 2 7 121.00425 0.00000 - 37 Torsion 1 2 6 8 -151.30173 0.00000 - 38 Torsion 1 2 6 4 16.24457 -0.00000 - 39 Torsion 1 4 6 8 151.32893 -0.00000 - 40 Torsion 1 4 6 2 -16.24675 0.00000 - 41 Torsion 1 5 4 6 -91.30845 0.00000 - 42 Torsion 1 6 8 3 179.34901 -0.00000 - 43 Torsion 1 6 2 7 -99.55882 0.00000 - 44 Torsion 1 6 4 5 99.56166 -0.00000 - 45 Torsion 1 7 2 6 91.30797 -0.00000 - 46 Torsion 2 1 4 5 -104.60541 -0.00000 - 47 Torsion 2 1 4 6 16.16112 0.00000 - 48 Torsion 2 1 5 4 79.59272 0.00000 - 49 Torsion 2 1 6 8 101.40003 0.00000 - 50 Torsion 2 1 6 4 -157.62190 -0.00000 - 51 Torsion 2 6 8 3 -99.05438 -0.00000 - 52 Torsion 2 6 1 4 157.62190 0.00000 - 53 Torsion 2 6 1 5 123.03082 0.00000 - 54 Torsion 2 6 1 7 34.58938 -0.00000 - 55 Torsion 2 6 4 5 83.31491 -0.00000 - 56 Torsion 2 7 1 4 -79.59072 -0.00000 - 57 Torsion 2 7 1 5 -115.14492 -0.00000 - 58 Torsion 2 7 1 6 -41.05121 0.00000 - 59 Torsion 3 8 6 4 98.13084 0.00000 - 60 Torsion 4 1 2 6 -16.16337 -0.00000 - 61 Torsion 4 1 2 7 104.60763 0.00000 - 62 Torsion 4 1 6 8 -100.97807 0.00000 - 63 Torsion 4 5 1 6 41.05868 0.00000 - 64 Torsion 4 5 1 7 115.14594 0.00000 - 65 Torsion 4 6 1 5 -34.59108 0.00000 - 66 Torsion 4 6 1 7 -123.03253 -0.00000 - 67 Torsion 4 6 2 7 -83.31425 0.00000 - 68 Torsion 5 1 2 6 -54.59569 -0.00000 - 69 Torsion 5 1 2 7 66.17530 -0.00000 - 70 Torsion 5 1 4 6 120.76654 0.00000 - 71 Torsion 5 1 6 8 -135.56914 0.00000 - 72 Torsion 5 4 1 6 -120.76654 -0.00000 - 73 Torsion 5 4 1 7 -66.17469 0.00000 - 74 Torsion 5 4 6 8 -109.10941 -0.00000 - 75 Torsion 6 1 2 7 120.77100 0.00000 - 76 Torsion 6 2 1 7 -120.77100 -0.00000 - 77 Torsion 6 4 1 7 54.59185 0.00000 - 78 Torsion 7 1 6 8 135.98941 0.00000 - 79 Torsion 7 2 6 8 109.13945 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91454 -0.00003 + 2 Stretch 1 4 1.92081 0.00004 + 3 Stretch 1 5 2.89946 0.00002 + 4 Stretch 1 6 2.60606 0.00007 + 5 Stretch 1 7 2.89260 -0.00005 + 6 Stretch 2 6 1.91448 0.00017 + 7 Stretch 2 7 1.86295 -0.00007 + 8 Stretch 3 8 0.77429 -0.00049 + 9 Stretch 4 5 1.86519 -0.00001 + 10 Stretch 4 6 1.90251 0.00001 + 11 Stretch 6 8 2.14650 0.00010 + 12 Bend 1 2 6 85.78215 -0.00001 + 13 Bend 1 2 7 99.93777 0.00002 + 14 Bend 1 4 5 99.95260 -0.00000 + 15 Bend 1 4 6 85.93945 0.00002 + 16 Bend 1 5 4 40.73054 0.00001 + 17 Bend 1 6 8 161.05575 0.00000 + 18 Bend 1 6 2 47.11002 -0.00005 + 19 Bend 1 6 4 47.32462 -0.00001 + 20 Bend 1 7 2 40.68840 -0.00000 + 21 Bend 2 1 4 91.44324 0.00004 + 22 Bend 2 1 5 100.50685 0.00002 + 23 Bend 2 1 6 47.10783 0.00006 + 24 Bend 2 1 7 39.37383 -0.00002 + 25 Bend 2 6 8 142.16545 0.00004 + 26 Bend 2 6 4 92.00969 -0.00005 + 27 Bend 3 8 6 80.56164 0.00011 + 28 Bend 4 1 5 39.31685 -0.00001 + 29 Bend 4 1 6 46.73593 -0.00002 + 30 Bend 4 1 7 100.63085 0.00003 + 31 Bend 4 6 8 125.39425 0.00001 + 32 Bend 5 1 6 73.16409 -0.00002 + 33 Bend 5 1 7 83.85149 0.00003 + 34 Bend 5 4 6 121.63899 0.00000 + 35 Bend 6 1 7 73.54698 0.00004 + 36 Bend 6 2 7 121.74219 0.00001 + 37 Torsion 1 2 6 8 155.30817 -0.00002 + 38 Torsion 1 2 6 4 -16.59546 -0.00000 + 39 Torsion 1 4 6 8 -157.38037 -0.00000 + 40 Torsion 1 4 6 2 16.53639 -0.00001 + 41 Torsion 1 5 4 6 91.35653 0.00003 + 42 Torsion 1 6 8 3 135.64321 -0.00001 + 43 Torsion 1 6 2 7 99.08271 0.00001 + 44 Torsion 1 6 4 5 -99.19400 -0.00001 + 45 Torsion 1 7 2 6 -91.17958 0.00001 + 46 Torsion 2 1 4 5 104.89977 -0.00002 + 47 Torsion 2 1 4 6 -16.53072 -0.00002 + 48 Torsion 2 1 5 4 -79.27902 -0.00004 + 49 Torsion 2 1 6 8 -127.88314 0.00001 + 50 Torsion 2 1 6 4 157.15493 -0.00001 + 51 Torsion 2 6 8 3 26.16103 0.00003 + 52 Torsion 2 6 1 4 -157.15493 0.00001 + 53 Torsion 2 6 1 5 -122.76292 0.00000 + 54 Torsion 2 6 1 7 -34.32816 0.00002 + 55 Torsion 2 6 4 5 -82.65762 -0.00002 + 56 Torsion 2 7 1 4 79.14471 0.00002 + 57 Torsion 2 7 1 5 114.85888 0.00000 + 58 Torsion 2 7 1 6 40.63811 0.00004 + 59 Torsion 3 8 6 4 -163.78161 0.00000 + 60 Torsion 4 1 2 6 16.42784 -0.00000 + 61 Torsion 4 1 2 7 -105.08174 -0.00001 + 62 Torsion 4 1 6 8 74.96193 0.00001 + 63 Torsion 4 5 1 6 -40.47989 0.00001 + 64 Torsion 4 5 1 7 -115.11137 -0.00002 + 65 Torsion 4 6 1 5 34.39201 -0.00001 + 66 Torsion 4 6 1 7 122.82677 0.00002 + 67 Torsion 4 6 2 7 82.48725 0.00001 + 68 Torsion 5 1 2 6 54.94480 -0.00000 + 69 Torsion 5 1 2 7 -66.56478 -0.00001 + 70 Torsion 5 1 4 6 -121.43049 -0.00000 + 71 Torsion 5 1 6 8 109.35393 0.00001 + 72 Torsion 5 4 1 6 121.43049 0.00000 + 73 Torsion 5 4 1 7 66.34785 -0.00000 + 74 Torsion 5 4 6 8 103.42563 -0.00001 + 75 Torsion 6 1 2 7 -121.50959 -0.00001 + 76 Torsion 6 2 1 7 121.50959 0.00001 + 77 Torsion 6 4 1 7 -55.08264 -0.00001 + 78 Torsion 7 1 6 8 -162.21130 0.00003 + 79 Torsion 7 2 6 8 -105.60912 -0.00001 + + Restricting large step in mode 1 eval= 1.4D-05 step=-1.3D+00 new=-3.0D-01 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 105.5 - Time prior to 1st pass: 105.5 + Time after variat. SCF: 71.6 + Time prior to 1st pass: 71.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342825655 -5.19D+01 2.91D-04 3.83D-05 72.2 + 1.39D-04 3.84D-05 + d= 0,ls=0.0,diis 2 -31.9343027474 -2.02D-05 1.07D-04 4.75D-07 72.7 + 1.85D-05 3.28D-07 + d= 0,ls=0.0,diis 3 -31.9343023300 4.17D-07 7.51D-05 6.66D-07 73.2 + 1.29D-05 3.67D-07 + d= 0,ls=0.0,diis 4 -31.9343033985 -1.07D-06 1.34D-05 3.49D-08 73.6 + 2.93D-06 2.26D-08 + d= 0,ls=0.0,diis 5 -31.9343034575 -5.90D-08 1.24D-06 4.79D-10 74.1 + 3.82D-07 3.14D-10 + d= 0,ls=0.0,diis 6 -31.9343034582 -6.76D-10 4.79D-07 3.50D-11 74.6 + 8.88D-08 1.98D-11 - Total DFT energy = -31.934165670865 - One electron energy = -78.887393404395 - Coulomb energy = 35.355136297807 - Exchange-Corr. energy = -8.392468908010 - Nuclear repulsion energy = 19.990560343732 + Total DFT energy = -31.934303458218 + One electron energy = -78.873641276464 + Coulomb energy = 35.347443427831 + Exchange-Corr. energy = -8.392380950884 + Nuclear repulsion energy = 19.984275341299 - Numeric. integr. density = 14.999994605456 + Numeric. integr. density = 14.999994139937 - Total iterative time = 1.8s + Total iterative time = 3.0s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-4.9D-08 hess= 1.7D-09 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-7.9D-06 hess= 2.6D-06 energy= -31.934303 mode=downhill + new step= 1.51 predicted energy= -31.934304 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 13 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01035386 -0.93966016 1.43251220 - 2 h 1.0000 -1.37391589 0.02397965 0.52385751 - 3 h 1.0000 -0.02632139 3.13915432 -1.02772266 - 4 h 1.0000 1.37280139 0.05322584 0.52284008 - 5 li 3.0000 1.94842256 -1.22082957 -0.71091045 - 6 li 3.0000 -0.01416052 1.28639062 0.08569459 - 7 li 3.0000 -1.92316320 -1.26217221 -0.70941093 - 8 h 1.0000 -0.03453998 3.40697414 -0.30075532 - + 1 li 3.0000 0.10148631 0.93514162 1.42041022 + 2 h 1.0000 -1.36405865 0.15472381 0.46811623 + 3 h 1.0000 -0.81397890 -3.17428897 -0.67546321 + 4 h 1.0000 1.35793261 -0.20569954 0.51775279 + 5 li 3.0000 2.10687562 1.02074864 -0.67111979 + 6 li 3.0000 -0.14883234 -1.26531040 0.04567320 + 7 li 3.0000 -1.72884153 1.52787433 -0.73645764 + 8 h 1.0000 -0.07301015 -3.32916757 -0.50646252 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9905603437 + Effective nuclear repulsion energy (a.u.) 19.9870733020 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0045017603 0.4053840197 0.0224420797 - - + 0.1869866501 0.1907306054 -0.0388125315 + + NWChem DFT Module ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 74.7 + Time prior to 1st pass: 74.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342990540 -5.19D+01 1.41D-04 9.54D-06 75.2 + 7.09D-05 9.63D-06 + d= 0,ls=0.0,diis 2 -31.9343039974 -4.94D-06 5.09D-05 1.01D-07 75.7 + 8.66D-06 7.05D-08 + d= 0,ls=0.0,diis 3 -31.9343039011 9.63D-08 3.52D-05 1.45D-07 76.2 + 6.07D-06 8.05D-08 + d= 0,ls=0.0,diis 4 -31.9343041357 -2.35D-07 5.94D-06 7.01D-09 76.7 + 1.33D-06 4.51D-09 + d= 0,ls=0.0,diis 5 -31.9343041476 -1.19D-08 6.48D-07 1.34D-10 77.2 + 1.94D-07 9.04D-11 + d= 0,ls=0.0,diis 6 -31.9343041478 -1.97D-10 2.30D-07 7.04D-12 77.7 + 3.86D-08 3.96D-12 + + + Total DFT energy = -31.934304147782 + One electron energy = -78.879133620012 + Coulomb energy = 35.350081439881 + Exchange-Corr. energy = -8.392325269640 + Nuclear repulsion energy = 19.987073301989 + + Numeric. integr. density = 14.999993396401 + + Total iterative time = 3.0s - - The DFT is already converged - - Total DFT energy = -31.934165670865 - + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -3253,21 +3738,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019566 -1.775700 2.707056 0.000004 0.000010 -0.000007 - 2 h -2.596325 0.045315 0.989947 -0.000015 0.000012 0.000010 - 3 h -0.049740 5.932141 -1.942114 0.000003 0.000015 0.000033 - 4 h 2.594218 0.100582 0.988024 0.000017 0.000012 0.000011 - 5 li 3.681985 -2.307033 -1.343426 0.000002 -0.000014 -0.000005 - 6 li -0.026760 2.430926 0.161939 -0.000012 -0.000009 -0.000012 - 7 li -3.634251 -2.385160 -1.340592 -0.000003 -0.000014 -0.000005 - 8 h -0.065271 6.438248 -0.568345 0.000004 -0.000012 -0.000026 - - no constraints, skipping 0.0000000000000000 + 1 li 0.191781 1.767161 2.684186 -0.000223 -0.000025 -0.000018 + 2 h -2.577697 0.292386 0.884611 -0.000107 0.000380 0.000062 + 3 h -1.538197 -5.998536 -1.276440 -0.000349 0.000059 -0.000085 + 4 h 2.566121 -0.388716 0.978411 0.000011 0.000058 0.000005 + 5 li 3.981418 1.928935 -1.268233 0.000018 -0.000061 -0.000016 + 6 li -0.281252 -2.391090 0.086310 0.000347 -0.000374 -0.000268 + 7 li -3.267037 2.887264 -1.391703 0.000015 -0.000044 0.000143 + 8 h -0.137969 -6.291214 -0.957075 0.000288 0.000007 0.000178 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -31.93416567 -4.8D-08 0.00004 0.00000 0.00050 0.00098 110.0 - ok +@ 13 -31.93430415 -6.0D-06 0.00036 0.00006 0.03066 0.10793 78.9 + @@ -3275,183 +3760,203 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91584 0.00000 - 2 Stretch 1 4 1.91562 0.00000 - 3 Stretch 1 5 2.90335 0.00001 - 4 Stretch 1 6 2.60189 0.00000 - 5 Stretch 1 7 2.90350 0.00001 - 6 Stretch 2 6 1.90646 0.00000 - 7 Stretch 2 7 1.86462 0.00001 - 8 Stretch 3 8 0.77478 -0.00004 - 9 Stretch 4 5 1.86459 0.00001 - 10 Stretch 4 6 1.90669 0.00000 - 11 Stretch 6 8 2.15561 0.00000 - 12 Bend 1 2 6 85.79814 -0.00000 - 13 Bend 1 2 7 100.34557 -0.00000 - 14 Bend 1 4 5 100.34756 -0.00000 - 15 Bend 1 4 6 85.79826 -0.00000 - 16 Bend 1 5 4 40.47116 -0.00000 - 17 Bend 1 6 8 159.15403 -0.00000 - 18 Bend 1 6 2 47.25225 0.00000 - 19 Bend 1 6 4 47.24493 0.00000 - 20 Bend 1 7 2 40.47462 -0.00000 - 21 Bend 2 1 4 91.60249 0.00000 - 22 Bend 2 1 5 100.42107 0.00000 - 23 Bend 2 1 6 46.94961 0.00000 - 24 Bend 2 1 7 39.17981 0.00000 - 25 Bend 2 6 8 133.30456 -0.00000 - 26 Bend 2 6 4 92.16982 0.00000 - 27 Bend 3 8 6 80.09913 0.00000 - 28 Bend 4 1 5 39.18127 0.00000 - 29 Bend 4 1 6 46.95681 0.00000 - 30 Bend 4 1 7 100.42134 0.00000 - 31 Bend 4 6 8 133.17508 -0.00000 - 32 Bend 5 1 6 72.96223 0.00000 - 33 Bend 5 1 7 83.63578 0.00000 - 34 Bend 5 4 6 120.98305 0.00000 - 35 Bend 6 1 7 72.95636 0.00000 - 36 Bend 6 2 7 120.98587 0.00000 - 37 Torsion 1 2 6 8 -151.35378 0.00000 - 38 Torsion 1 2 6 4 16.23363 -0.00000 - 39 Torsion 1 4 6 8 151.37858 -0.00000 - 40 Torsion 1 4 6 2 -16.23560 0.00000 - 41 Torsion 1 5 4 6 -91.30425 0.00000 - 42 Torsion 1 6 8 3 179.38312 -0.00000 - 43 Torsion 1 6 2 7 -99.55089 0.00000 - 44 Torsion 1 6 4 5 99.55322 -0.00000 - 45 Torsion 1 7 2 6 91.30346 -0.00000 - 46 Torsion 2 1 4 5 -104.60137 -0.00000 - 47 Torsion 2 1 4 6 16.14851 -0.00000 - 48 Torsion 2 1 5 4 79.59264 0.00000 - 49 Torsion 2 1 6 8 101.37405 0.00000 - 50 Torsion 2 1 6 4 -157.63810 -0.00000 - 51 Torsion 2 6 8 3 -99.00852 -0.00000 - 52 Torsion 2 6 1 4 157.63810 0.00000 - 53 Torsion 2 6 1 5 123.03585 0.00000 - 54 Torsion 2 6 1 7 34.60110 0.00000 - 55 Torsion 2 6 4 5 83.31762 -0.00000 - 56 Torsion 2 7 1 4 -79.59170 -0.00000 - 57 Torsion 2 7 1 5 -115.14715 -0.00000 - 58 Torsion 2 7 1 6 -41.05964 0.00000 - 59 Torsion 3 8 6 4 98.12125 0.00000 - 60 Torsion 4 1 2 6 -16.15046 0.00000 - 61 Torsion 4 1 2 7 104.60223 0.00000 - 62 Torsion 4 1 6 8 -100.98785 0.00000 - 63 Torsion 4 5 1 6 41.06538 0.00000 - 64 Torsion 4 5 1 7 115.14659 0.00000 - 65 Torsion 4 6 1 5 -34.60224 -0.00000 - 66 Torsion 4 6 1 7 -123.03700 -0.00000 - 67 Torsion 4 6 2 7 -83.31727 0.00000 - 68 Torsion 5 1 2 6 -54.58538 -0.00000 - 69 Torsion 5 1 2 7 66.16731 -0.00000 - 70 Torsion 5 1 4 6 120.74989 0.00000 - 71 Torsion 5 1 6 8 -135.59009 0.00000 - 72 Torsion 5 4 1 6 -120.74989 -0.00000 - 73 Torsion 5 4 1 7 -66.16802 0.00000 - 74 Torsion 5 4 6 8 -109.06820 -0.00000 - 75 Torsion 6 1 2 7 120.75269 0.00000 - 76 Torsion 6 2 1 7 -120.75269 -0.00000 - 77 Torsion 6 4 1 7 54.58187 0.00000 - 78 Torsion 7 1 6 8 135.97515 0.00000 - 79 Torsion 7 2 6 8 109.09532 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91409 -0.00004 + 2 Stretch 1 4 1.92223 0.00006 + 3 Stretch 1 5 2.89886 0.00002 + 4 Stretch 1 6 2.60664 0.00008 + 5 Stretch 1 7 2.89024 -0.00007 + 6 Stretch 2 6 1.91618 0.00020 + 7 Stretch 2 7 1.86269 -0.00008 + 8 Stretch 3 8 0.77562 0.00036 + 9 Stretch 4 5 1.86508 -0.00002 + 10 Stretch 4 6 1.90157 -0.00000 + 11 Stretch 6 8 2.13778 -0.00009 + 12 Bend 1 2 6 85.77117 -0.00002 + 13 Bend 1 2 7 99.85262 0.00002 + 14 Bend 1 4 5 99.87705 -0.00001 + 15 Bend 1 4 6 85.94944 0.00003 + 16 Bend 1 5 4 40.78854 0.00002 + 17 Bend 1 6 8 161.40384 0.00000 + 18 Bend 1 6 2 47.08081 -0.00006 + 19 Bend 1 6 4 47.35751 0.00000 + 20 Bend 1 7 2 40.72969 -0.00000 + 21 Bend 2 1 4 91.42425 0.00004 + 22 Bend 2 1 5 100.53023 0.00002 + 23 Bend 2 1 6 47.14802 0.00008 + 24 Bend 2 1 7 39.41769 -0.00002 + 25 Bend 2 6 8 142.64429 0.00005 + 26 Bend 2 6 4 91.99662 -0.00005 + 27 Bend 3 8 6 80.18972 0.00001 + 28 Bend 4 1 5 39.33442 -0.00001 + 29 Bend 4 1 6 46.69305 -0.00003 + 30 Bend 4 1 7 100.67376 0.00004 + 31 Bend 4 6 8 125.02788 -0.00000 + 32 Bend 5 1 6 73.19258 -0.00003 + 33 Bend 5 1 7 83.89277 0.00003 + 34 Bend 5 4 6 121.76024 0.00000 + 35 Bend 6 1 7 73.66418 0.00005 + 36 Bend 6 2 7 121.86651 0.00001 + 37 Torsion 1 2 6 8 156.18309 -0.00003 + 38 Torsion 1 2 6 4 -16.66042 -0.00001 + 39 Torsion 1 4 6 8 -158.11951 -0.00000 + 40 Torsion 1 4 6 2 16.58398 -0.00001 + 41 Torsion 1 5 4 6 91.34440 0.00003 + 42 Torsion 1 6 8 3 129.42985 -0.00002 + 43 Torsion 1 6 2 7 98.97869 0.00001 + 44 Torsion 1 6 4 5 -99.11467 -0.00001 + 45 Torsion 1 7 2 6 -91.13663 0.00001 + 46 Torsion 2 1 4 5 104.95592 -0.00002 + 47 Torsion 2 1 4 6 -16.59749 -0.00003 + 48 Torsion 2 1 5 4 -79.22553 -0.00004 + 49 Torsion 2 1 6 8 -129.79518 0.00000 + 50 Torsion 2 1 6 4 157.07572 -0.00001 + 51 Torsion 2 6 8 3 17.45136 0.00002 + 52 Torsion 2 6 1 4 -157.07572 0.00001 + 53 Torsion 2 6 1 5 -122.72645 0.00000 + 54 Torsion 2 6 1 7 -34.28962 0.00003 + 55 Torsion 2 6 4 5 -82.53069 -0.00002 + 56 Torsion 2 7 1 4 79.07764 0.00001 + 57 Torsion 2 7 1 5 114.81166 -0.00000 + 58 Torsion 2 7 1 6 40.57589 0.00004 + 59 Torsion 3 8 6 4 -171.29399 -0.00001 + 60 Torsion 4 1 2 6 16.47118 -0.00000 + 61 Torsion 4 1 2 7 -105.16112 -0.00001 + 62 Torsion 4 1 6 8 73.12910 0.00001 + 63 Torsion 4 5 1 6 -40.37400 0.00002 + 64 Torsion 4 5 1 7 -115.11541 -0.00003 + 65 Torsion 4 6 1 5 34.34927 -0.00001 + 66 Torsion 4 6 1 7 122.78610 0.00002 + 67 Torsion 4 6 2 7 82.31827 0.00000 + 68 Torsion 5 1 2 6 54.99675 -0.00001 + 69 Torsion 5 1 2 7 -66.63556 -0.00002 + 70 Torsion 5 1 4 6 -121.55341 -0.00001 + 71 Torsion 5 1 6 8 107.47837 0.00000 + 72 Torsion 5 4 1 6 121.55341 0.00001 + 73 Torsion 5 4 1 7 66.37208 -0.00001 + 74 Torsion 5 4 6 8 102.76583 -0.00001 + 75 Torsion 6 1 2 7 -121.63230 -0.00001 + 76 Torsion 6 2 1 7 121.63230 0.00001 + 77 Torsion 6 4 1 7 -55.18133 -0.00001 + 78 Torsion 7 1 6 8 -164.08480 0.00003 + 79 Torsion 7 2 6 8 -104.83821 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 110.3 - Time prior to 1st pass: 110.3 + Time after variat. SCF: 79.0 + Time prior to 1st pass: 79.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342981296 -5.19D+01 1.44D-04 1.54D-05 79.5 + 6.94D-05 1.56D-05 + d= 0,ls=0.0,diis 2 -31.9343059684 -7.84D-06 6.54D-05 1.67D-07 80.0 + 1.16D-05 1.09D-07 + d= 0,ls=0.0,diis 3 -31.9343057682 2.00D-07 4.48D-05 2.63D-07 80.5 + 7.86D-06 1.50D-07 + d= 0,ls=0.0,diis 4 -31.9343061964 -4.28D-07 6.92D-06 8.60D-09 81.0 + 1.48D-06 5.35D-09 + d= 0,ls=0.0,diis 5 -31.9343062109 -1.45D-08 8.98D-07 1.98D-10 81.5 + 2.33D-07 1.23D-10 + d= 0,ls=0.0,diis 6 -31.9343062112 -2.91D-10 2.78D-07 1.25D-11 82.0 + 5.87D-08 7.11D-12 - Total DFT energy = -31.934165771468 - One electron energy = -78.890238675358 - Coulomb energy = 35.356567924661 - Exchange-Corr. energy = -8.392506195370 - Nuclear repulsion energy = 19.992011174598 + Total DFT energy = -31.934306211216 + One electron energy = -78.871007015323 + Coulomb energy = 35.346185509401 + Exchange-Corr. energy = -8.392388456263 + Nuclear repulsion energy = 19.982903750969 - Numeric. integr. density = 14.999994737796 + Numeric. integr. density = 14.999992573172 - Total iterative time = 2.8s + Total iterative time = 3.0s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-1.3D-07 hess= 3.3D-08 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-3.0D-06 hess= 9.6D-07 energy= -31.934306 mode=accept + new step= 1.00 predicted energy= -31.934306 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 14 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01028504 -0.94104289 1.43256378 - 2 h 1.0000 -1.37367581 0.02417453 0.52465684 - 3 h 1.0000 -0.02698017 3.13796389 -1.02853811 - 4 h 1.0000 1.37282766 0.05305574 0.52376000 - 5 li 3.0000 1.94810642 -1.21959487 -0.71142765 - 6 li 3.0000 -0.01378106 1.28630989 0.08712680 - 7 li 3.0000 -1.92277323 -1.26033930 -0.71019082 - 8 h 1.0000 -0.03453202 3.40653564 -0.30184582 - + 1 li 3.0000 0.09999646 0.93356955 1.42080788 + 2 h 1.0000 -1.36456759 0.15605740 0.46473315 + 3 h 1.0000 -0.81899606 -3.18583585 -0.65205218 + 4 h 1.0000 1.35673140 -0.20650658 0.51675982 + 5 li 3.0000 2.10835915 1.02360090 -0.66707283 + 6 li 3.0000 -0.15017712 -1.26385508 0.04089211 + 7 li 3.0000 -1.72646027 1.53327158 -0.73639327 + 8 h 1.0000 -0.06731300 -3.32627999 -0.52522540 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9920111746 + Effective nuclear repulsion energy (a.u.) 19.9829037510 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0059548667 0.4114468642 0.0231476829 - - + 0.1908800726 0.2214679696 -0.0398409489 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165771468 + Total DFT energy = -31.934306211216 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -3461,21 +3966,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019436 -1.778313 2.707153 0.000004 -0.000014 0.000002 - 2 h -2.595871 0.045683 0.991458 -0.000010 0.000022 0.000008 - 3 h -0.050985 5.929892 -1.943655 0.000002 0.000017 0.000029 - 4 h 2.594268 0.100261 0.989763 0.000010 0.000024 0.000007 - 5 li 3.681387 -2.304700 -1.344403 -0.000003 -0.000008 0.000000 - 6 li -0.026042 2.430773 0.164646 -0.000009 -0.000020 -0.000020 - 7 li -3.633515 -2.381696 -1.342066 0.000002 -0.000007 0.000000 - 8 h -0.065256 6.437419 -0.570406 0.000003 -0.000014 -0.000027 - - no constraints, skipping 0.0000000000000000 + 1 li 0.188966 1.764191 2.684938 -0.000233 -0.000017 -0.000021 + 2 h -2.578659 0.294906 0.878218 -0.000091 0.000375 0.000070 + 3 h -1.547678 -6.020357 -1.232200 -0.000045 -0.000058 -0.000015 + 4 h 2.563851 -0.390241 0.976534 0.000000 0.000038 0.000008 + 5 li 3.984221 1.934325 -1.260585 0.000024 -0.000048 -0.000020 + 6 li -0.283794 -2.388340 0.077275 0.000348 -0.000311 -0.000262 + 7 li -3.262537 2.897463 -1.391581 0.000020 -0.000039 0.000144 + 8 h -0.127203 -6.285758 -0.992532 -0.000022 0.000060 0.000096 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -31.93416577 -1.0D-07 0.00004 0.00000 0.00153 0.00346 115.9 - ok +@ 14 -31.93430621 -2.1D-06 0.00020 0.00004 0.01343 0.04448 83.3 + @@ -3483,183 +3988,201 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91606 0.00000 - 2 Stretch 1 4 1.91590 0.00000 - 3 Stretch 1 5 2.90335 0.00000 - 4 Stretch 1 6 2.60228 0.00000 - 5 Stretch 1 7 2.90346 0.00000 - 6 Stretch 2 6 1.90624 -0.00000 - 7 Stretch 2 7 1.86449 0.00000 - 8 Stretch 3 8 0.77477 -0.00004 - 9 Stretch 4 5 1.86448 0.00000 - 10 Stretch 4 6 1.90637 -0.00000 - 11 Stretch 6 8 2.15571 0.00000 - 12 Bend 1 2 6 85.81463 -0.00000 - 13 Bend 1 2 7 100.34000 -0.00000 - 14 Bend 1 4 5 100.34134 -0.00000 - 15 Bend 1 4 6 85.81531 -0.00000 - 16 Bend 1 5 4 40.47935 0.00000 - 17 Bend 1 6 8 159.26254 -0.00000 - 18 Bend 1 6 2 47.25114 0.00000 - 19 Bend 1 6 4 47.24605 0.00000 - 20 Bend 1 7 2 40.48181 0.00000 - 21 Bend 2 1 4 91.57775 -0.00000 - 22 Bend 2 1 5 100.39959 -0.00000 - 23 Bend 2 1 6 46.93423 -0.00000 - 24 Bend 2 1 7 39.17819 0.00000 - 25 Bend 2 6 8 133.29527 -0.00000 - 26 Bend 2 6 4 92.17739 0.00000 - 27 Bend 3 8 6 80.10789 0.00000 - 28 Bend 4 1 5 39.17931 0.00000 - 29 Bend 4 1 6 46.93864 -0.00000 - 30 Bend 4 1 7 100.39751 -0.00000 - 31 Bend 4 6 8 133.20356 -0.00000 - 32 Bend 5 1 6 72.93204 -0.00000 - 33 Bend 5 1 7 83.61771 -0.00000 - 34 Bend 5 4 6 120.94776 -0.00000 - 35 Bend 6 1 7 72.92681 -0.00000 - 36 Bend 6 2 7 120.94611 -0.00000 - 37 Torsion 1 2 6 8 -151.50606 0.00000 - 38 Torsion 1 2 6 4 16.20790 -0.00000 - 39 Torsion 1 4 6 8 151.52346 -0.00000 - 40 Torsion 1 4 6 2 -16.20927 0.00000 - 41 Torsion 1 5 4 6 -91.31373 0.00000 - 42 Torsion 1 6 8 3 179.48950 -0.00000 - 43 Torsion 1 6 2 7 -99.55317 0.00000 - 44 Torsion 1 6 4 5 99.55518 -0.00000 - 45 Torsion 1 7 2 6 91.31179 -0.00000 - 46 Torsion 2 1 4 5 -104.59855 -0.00000 - 47 Torsion 2 1 4 6 16.11819 -0.00000 - 48 Torsion 2 1 5 4 79.57890 -0.00000 - 49 Torsion 2 1 6 8 101.29982 -0.00000 - 50 Torsion 2 1 6 4 -157.67499 -0.00000 - 51 Torsion 2 6 8 3 -98.86750 -0.00000 - 52 Torsion 2 6 1 4 157.67499 0.00000 - 53 Torsion 2 6 1 5 123.05441 0.00000 - 54 Torsion 2 6 1 7 34.62148 0.00000 - 55 Torsion 2 6 4 5 83.34591 -0.00000 - 56 Torsion 2 7 1 4 -79.58110 0.00000 - 57 Torsion 2 7 1 5 -115.13654 0.00000 - 58 Torsion 2 7 1 6 -41.07458 0.00000 - 59 Torsion 3 8 6 4 98.09316 0.00000 - 60 Torsion 4 1 2 6 -16.11938 0.00000 - 61 Torsion 4 1 2 7 104.59553 0.00000 - 62 Torsion 4 1 6 8 -101.02520 0.00000 - 63 Torsion 4 5 1 6 41.07583 -0.00000 - 64 Torsion 4 5 1 7 115.13217 -0.00000 - 65 Torsion 4 6 1 5 -34.62057 -0.00000 - 66 Torsion 4 6 1 7 -123.05351 -0.00000 - 67 Torsion 4 6 2 7 -83.34527 0.00000 - 68 Torsion 5 1 2 6 -54.54985 0.00000 - 69 Torsion 5 1 2 7 66.16507 0.00000 - 70 Torsion 5 1 4 6 120.71674 -0.00000 - 71 Torsion 5 1 6 8 -135.64577 0.00000 - 72 Torsion 5 4 1 6 -120.71674 0.00000 - 73 Torsion 5 4 1 7 -66.16886 -0.00000 - 74 Torsion 5 4 6 8 -108.92135 -0.00000 - 75 Torsion 6 1 2 7 120.71492 -0.00000 - 76 Torsion 6 2 1 7 -120.71492 0.00000 - 77 Torsion 6 4 1 7 54.54788 -0.00000 - 78 Torsion 7 1 6 8 135.92130 0.00000 - 79 Torsion 7 2 6 8 108.94078 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91404 -0.00005 + 2 Stretch 1 4 1.92262 0.00006 + 3 Stretch 1 5 2.89843 0.00003 + 4 Stretch 1 6 2.60680 0.00008 + 5 Stretch 1 7 2.88948 -0.00007 + 6 Stretch 2 6 1.91586 0.00020 + 7 Stretch 2 7 1.86290 -0.00007 + 8 Stretch 3 8 0.77514 0.00004 + 9 Stretch 4 5 1.86536 -0.00001 + 10 Stretch 4 6 1.90137 -0.00001 + 11 Stretch 6 8 2.14032 -0.00003 + 12 Bend 1 2 6 85.78806 -0.00002 + 13 Bend 1 2 7 99.81094 0.00002 + 14 Bend 1 4 5 99.83222 -0.00001 + 15 Bend 1 4 6 85.95102 0.00003 + 16 Bend 1 5 4 40.81273 0.00002 + 17 Bend 1 6 8 161.54616 -0.00000 + 18 Bend 1 6 2 47.07660 -0.00006 + 19 Bend 1 6 4 47.36617 0.00000 + 20 Bend 1 7 2 40.74768 -0.00000 + 21 Bend 2 1 4 91.39842 0.00004 + 22 Bend 2 1 5 100.54430 0.00002 + 23 Bend 2 1 6 47.13534 0.00008 + 24 Bend 2 1 7 39.44138 -0.00001 + 25 Bend 2 6 8 142.86525 0.00006 + 26 Bend 2 6 4 91.99701 -0.00005 + 27 Bend 3 8 6 80.27849 0.00005 + 28 Bend 4 1 5 39.35505 -0.00001 + 29 Bend 4 1 6 46.68281 -0.00003 + 30 Bend 4 1 7 100.67290 0.00004 + 31 Bend 4 6 8 124.84618 -0.00000 + 32 Bend 5 1 6 73.22371 -0.00003 + 33 Bend 5 1 7 83.90119 0.00003 + 34 Bend 5 4 6 121.81831 0.00000 + 35 Bend 6 1 7 73.68560 0.00006 + 36 Bend 6 2 7 121.89787 0.00001 + 37 Torsion 1 2 6 8 156.58470 -0.00003 + 38 Torsion 1 2 6 4 -16.67589 -0.00001 + 39 Torsion 1 4 6 8 -158.45197 0.00000 + 40 Torsion 1 4 6 2 16.59583 -0.00001 + 41 Torsion 1 5 4 6 91.32925 0.00003 + 42 Torsion 1 6 8 3 126.85260 -0.00002 + 43 Torsion 1 6 2 7 98.94078 0.00001 + 44 Torsion 1 6 4 5 -99.06449 -0.00001 + 45 Torsion 1 7 2 6 -91.13652 0.00001 + 46 Torsion 2 1 4 5 105.00475 -0.00002 + 47 Torsion 2 1 4 6 -16.60681 -0.00003 + 48 Torsion 2 1 5 4 -79.17410 -0.00004 + 49 Torsion 2 1 6 8 -130.72147 0.00000 + 50 Torsion 2 1 6 4 157.05723 -0.00001 + 51 Torsion 2 6 8 3 13.67715 0.00002 + 52 Torsion 2 6 1 4 -157.05723 0.00001 + 53 Torsion 2 6 1 5 -122.72161 0.00000 + 54 Torsion 2 6 1 7 -34.29083 0.00003 + 55 Torsion 2 6 4 5 -82.46865 -0.00002 + 56 Torsion 2 7 1 4 79.04671 0.00001 + 57 Torsion 2 7 1 5 114.80800 -0.00000 + 58 Torsion 2 7 1 6 40.54268 0.00004 + 59 Torsion 3 8 6 4 -174.53897 -0.00001 + 60 Torsion 4 1 2 6 16.48106 -0.00000 + 61 Torsion 4 1 2 7 -105.18491 -0.00001 + 62 Torsion 4 1 6 8 72.22130 0.00001 + 63 Torsion 4 5 1 6 -40.32744 0.00002 + 64 Torsion 4 5 1 7 -115.08795 -0.00003 + 65 Torsion 4 6 1 5 34.33563 -0.00001 + 66 Torsion 4 6 1 7 122.76641 0.00002 + 67 Torsion 4 6 2 7 82.26488 0.00000 + 68 Torsion 5 1 2 6 55.01835 -0.00001 + 69 Torsion 5 1 2 7 -66.64763 -0.00002 + 70 Torsion 5 1 4 6 -121.61156 -0.00001 + 71 Torsion 5 1 6 8 106.55692 0.00000 + 72 Torsion 5 4 1 6 121.61156 0.00001 + 73 Torsion 5 4 1 7 66.40320 -0.00001 + 74 Torsion 5 4 6 8 102.48354 -0.00001 + 75 Torsion 6 1 2 7 -121.66598 -0.00001 + 76 Torsion 6 2 1 7 121.66598 0.00001 + 77 Torsion 6 4 1 7 -55.20837 -0.00001 + 78 Torsion 7 1 6 8 -165.01230 0.00003 + 79 Torsion 7 2 6 8 -104.47453 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 116.1 - Time prior to 1st pass: 116.1 + Time after variat. SCF: 83.3 + Time prior to 1st pass: 83.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343057893 -5.19D+01 1.09D-04 6.79D-06 83.9 + 5.72D-05 6.86D-06 + d= 0,ls=0.0,diis 2 -31.9343091511 -3.36D-06 5.15D-05 9.43D-08 84.4 + 9.05D-06 5.81D-08 + d= 0,ls=0.0,diis 3 -31.9343090021 1.49D-07 3.46D-05 1.70D-07 84.8 + 5.94D-06 9.75D-08 + d= 0,ls=0.0,diis 4 -31.9343092859 -2.84D-07 4.16D-06 3.06D-09 85.3 + 9.71D-07 1.94D-09 + d= 0,ls=0.0,diis 5 -31.9343092910 -5.09D-09 4.03D-07 7.18D-11 85.8 + 1.43D-07 5.53D-11 - Total DFT energy = -31.934165829637 - One electron energy = -78.893296811492 - Coulomb energy = 35.358140146894 - Exchange-Corr. energy = -8.392558129233 - Nuclear repulsion energy = 19.993548964194 + Total DFT energy = -31.934309291012 + One electron energy = -78.870562214886 + Coulomb energy = 35.346083924373 + Exchange-Corr. energy = -8.392482673734 + Nuclear repulsion energy = 19.982651673234 - Numeric. integr. density = 14.999994870348 + Numeric. integr. density = 14.999992125899 - Total iterative time = 1.8s + Total iterative time = 2.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-7.0D-08 hess= 1.2D-08 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-3.7D-06 hess= 6.1D-07 energy= -31.934309 mode=accept + new step= 1.00 predicted energy= -31.934309 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 15 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01022187 -0.94212084 1.43259534 - 2 h 1.0000 -1.37339123 0.02433602 0.52527308 - 3 h 1.0000 -0.02754974 3.13668072 -1.02916767 - 4 h 1.0000 1.37277854 0.05288729 0.52448604 - 5 li 3.0000 1.94793532 -1.21844600 -0.71185586 - 6 li 3.0000 -0.01345574 1.28632505 0.08836153 - 7 li 3.0000 -1.92253601 -1.25867519 -0.71084164 - 8 h 1.0000 -0.03452618 3.40607559 -0.30274580 - + 1 li 3.0000 0.09957391 0.93279124 1.42127995 + 2 h 1.0000 -1.36453931 0.15550490 0.46290931 + 3 h 1.0000 -0.82184169 -3.19155870 -0.63636557 + 4 h 1.0000 1.35602520 -0.20707775 0.51618236 + 5 li 3.0000 2.10908731 1.02590827 -0.66446451 + 6 li 3.0000 -0.15172811 -1.26252348 0.03884822 + 7 li 3.0000 -1.72429263 1.53495308 -0.73743308 + 8 h 1.0000 -0.06471170 -3.32397564 -0.53850739 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9935489642 + Effective nuclear repulsion energy (a.u.) 19.9826516732 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0071955279 0.4180615682 0.0238554459 - - + 0.1943657179 0.2386348593 -0.0398534402 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165829637 + Total DFT energy = -31.934309291012 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -3669,21 +4192,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019317 -1.780350 2.707213 0.000002 -0.000029 0.000004 - 2 h -2.595333 0.045988 0.992622 -0.000004 0.000024 0.000005 - 3 h -0.052061 5.927467 -1.944845 0.000002 0.000010 0.000018 - 4 h 2.594175 0.099942 0.991135 0.000003 0.000027 0.000004 - 5 li 3.681064 -2.302529 -1.345213 -0.000011 0.000001 0.000004 - 6 li -0.025428 2.430802 0.166979 -0.000006 -0.000025 -0.000024 - 7 li -3.633066 -2.378551 -1.343296 0.000011 0.000002 0.000005 - 8 h -0.065245 6.436550 -0.572107 0.000003 -0.000011 -0.000016 - - no constraints, skipping 0.0000000000000000 + 1 li 0.188167 1.762720 2.685830 -0.000216 -0.000003 -0.000018 + 2 h -2.578605 0.293862 0.874772 -0.000054 0.000295 0.000075 + 3 h -1.553056 -6.031171 -1.202557 0.000156 -0.000106 0.000018 + 4 h 2.562516 -0.391320 0.975443 -0.000017 0.000003 0.000008 + 5 li 3.985597 1.938686 -1.255656 0.000031 -0.000022 -0.000022 + 6 li -0.286725 -2.385823 0.073412 0.000296 -0.000214 -0.000240 + 7 li -3.258441 2.900641 -1.393546 0.000025 -0.000028 0.000122 + 8 h -0.122287 -6.281403 -1.017631 -0.000222 0.000075 0.000058 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -31.93416583 -5.8D-08 0.00002 0.00000 0.00134 0.00314 120.7 - ok +@ 15 -31.93430929 -3.1D-06 0.00017 0.00004 0.00872 0.02971 87.1 + @@ -3691,174 +4214,239 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91616 0.00000 - 2 Stretch 1 4 1.91605 0.00000 - 3 Stretch 1 5 2.90340 -0.00000 - 4 Stretch 1 6 2.60259 0.00000 - 5 Stretch 1 7 2.90346 -0.00000 - 6 Stretch 2 6 1.90603 -0.00000 - 7 Stretch 2 7 1.86431 -0.00000 - 8 Stretch 3 8 0.77480 -0.00002 - 9 Stretch 4 5 1.86431 -0.00000 - 10 Stretch 4 6 1.90610 -0.00001 - 11 Stretch 6 8 2.15563 -0.00000 - 12 Bend 1 2 6 85.83046 0.00000 - 13 Bend 1 2 7 100.34313 -0.00000 - 14 Bend 1 4 5 100.34449 -0.00000 - 15 Bend 1 4 6 85.83125 0.00000 - 16 Bend 1 5 4 40.48184 0.00000 - 17 Bend 1 6 8 159.35571 -0.00000 - 18 Bend 1 6 2 47.24812 0.00000 - 19 Bend 1 6 4 47.24486 0.00000 - 20 Bend 1 7 2 40.48373 0.00000 - 21 Bend 2 1 4 91.55563 -0.00001 - 22 Bend 2 1 5 100.38008 -0.00000 - 23 Bend 2 1 6 46.92142 -0.00000 - 24 Bend 2 1 7 39.17313 0.00000 - 25 Bend 2 6 8 133.29065 -0.00000 - 26 Bend 2 6 4 92.17776 0.00000 - 27 Bend 3 8 6 80.10224 0.00000 - 28 Bend 4 1 5 39.17367 0.00000 - 29 Bend 4 1 6 46.92389 -0.00000 - 30 Bend 4 1 7 100.37622 -0.00000 - 31 Bend 4 6 8 133.23172 -0.00000 - 32 Bend 5 1 6 72.90709 -0.00000 - 33 Bend 5 1 7 83.60573 -0.00000 - 34 Bend 5 4 6 120.92475 -0.00000 - 35 Bend 6 1 7 72.90242 -0.00000 - 36 Bend 6 2 7 120.91963 -0.00000 - 37 Torsion 1 2 6 8 -151.63555 0.00000 - 38 Torsion 1 2 6 4 16.19236 -0.00000 - 39 Torsion 1 4 6 8 151.64663 -0.00000 - 40 Torsion 1 4 6 2 -16.19324 0.00000 - 41 Torsion 1 5 4 6 -91.32996 0.00000 - 42 Torsion 1 6 8 3 179.58200 -0.00000 - 43 Torsion 1 6 2 7 -99.56554 0.00000 - 44 Torsion 1 6 4 5 99.56773 -0.00000 - 45 Torsion 1 7 2 6 91.32720 -0.00000 - 46 Torsion 2 1 4 5 -104.59669 0.00000 - 47 Torsion 2 1 4 6 16.09943 -0.00000 - 48 Torsion 2 1 5 4 79.56539 -0.00000 - 49 Torsion 2 1 6 8 101.24034 -0.00000 - 50 Torsion 2 1 6 4 -157.69649 -0.00000 - 51 Torsion 2 6 8 3 -98.74288 -0.00000 - 52 Torsion 2 6 1 4 157.69649 0.00000 - 53 Torsion 2 6 1 5 123.06694 0.00000 - 54 Torsion 2 6 1 7 34.63229 0.00000 - 55 Torsion 2 6 4 5 83.37449 -0.00000 - 56 Torsion 2 7 1 4 -79.57010 0.00000 - 57 Torsion 2 7 1 5 -115.12319 0.00000 - 58 Torsion 2 7 1 6 -41.08319 0.00000 - 59 Torsion 3 8 6 4 98.06621 0.00000 - 60 Torsion 4 1 2 6 -16.10010 0.00000 - 61 Torsion 4 1 2 7 104.59064 -0.00000 - 62 Torsion 4 1 6 8 -101.06317 0.00000 - 63 Torsion 4 5 1 6 41.08117 -0.00000 - 64 Torsion 4 5 1 7 115.11614 -0.00000 - 65 Torsion 4 6 1 5 -34.62955 -0.00000 - 66 Torsion 4 6 1 7 -123.06420 -0.00000 - 67 Torsion 4 6 2 7 -83.37317 0.00000 - 68 Torsion 5 1 2 6 -54.52261 0.00000 - 69 Torsion 5 1 2 7 66.16813 0.00000 - 70 Torsion 5 1 4 6 120.69612 -0.00000 - 71 Torsion 5 1 6 8 -135.69272 -0.00000 - 72 Torsion 5 4 1 6 -120.69612 0.00000 - 73 Torsion 5 4 1 7 -66.17400 -0.00000 - 74 Torsion 5 4 6 8 -108.78564 -0.00000 - 75 Torsion 6 1 2 7 120.69074 -0.00000 - 76 Torsion 6 2 1 7 -120.69074 0.00000 - 77 Torsion 6 4 1 7 54.52211 -0.00000 - 78 Torsion 7 1 6 8 135.87263 0.00000 - 79 Torsion 7 2 6 8 108.79891 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91475 -0.00005 + 2 Stretch 1 4 1.92280 0.00005 + 3 Stretch 1 5 2.89778 0.00003 + 4 Stretch 1 6 2.60647 0.00006 + 5 Stretch 1 7 2.88949 -0.00007 + 6 Stretch 2 6 1.91352 0.00016 + 7 Stretch 2 7 1.86363 -0.00006 + 8 Stretch 3 8 0.77483 -0.00017 + 9 Stretch 4 5 1.86582 0.00000 + 10 Stretch 4 6 1.90135 -0.00001 + 11 Stretch 6 8 2.14254 0.00001 + 12 Bend 1 2 6 85.81987 -0.00001 + 13 Bend 1 2 7 99.75914 0.00001 + 14 Bend 1 4 5 99.77892 -0.00001 + 15 Bend 1 4 6 85.93259 0.00003 + 16 Bend 1 5 4 40.83644 0.00002 + 17 Bend 1 6 8 161.69287 -0.00000 + 18 Bend 1 6 2 47.10997 -0.00005 + 19 Bend 1 6 4 47.37879 0.00000 + 20 Bend 1 7 2 40.77366 -0.00000 + 21 Bend 2 1 4 91.34103 0.00003 + 22 Bend 2 1 5 100.54702 0.00001 + 23 Bend 2 1 6 47.07016 0.00006 + 24 Bend 2 1 7 39.46721 -0.00001 + 25 Bend 2 6 8 142.98435 0.00005 + 26 Bend 2 6 4 92.04059 -0.00005 + 27 Bend 3 8 6 80.20735 0.00006 + 28 Bend 4 1 5 39.38463 -0.00001 + 29 Bend 4 1 6 46.68862 -0.00003 + 30 Bend 4 1 7 100.62226 0.00003 + 31 Bend 4 6 8 124.71802 -0.00000 + 32 Bend 5 1 6 73.27184 -0.00003 + 33 Bend 5 1 7 83.87419 0.00002 + 34 Bend 5 4 6 121.87228 0.00000 + 35 Bend 6 1 7 73.64546 0.00005 + 36 Bend 6 2 7 121.87982 0.00001 + 37 Torsion 1 2 6 8 156.97676 -0.00003 + 38 Torsion 1 2 6 4 -16.68144 -0.00000 + 39 Torsion 1 4 6 8 -158.75234 0.00000 + 40 Torsion 1 4 6 2 16.60713 -0.00001 + 41 Torsion 1 5 4 6 91.28405 0.00002 + 42 Torsion 1 6 8 3 125.26963 -0.00002 + 43 Torsion 1 6 2 7 98.89899 0.00001 + 44 Torsion 1 6 4 5 -98.99180 -0.00000 + 45 Torsion 1 7 2 6 -91.13869 0.00000 + 46 Torsion 2 1 4 5 105.07223 -0.00001 + 47 Torsion 2 1 4 6 -16.58995 -0.00002 + 48 Torsion 2 1 5 4 -79.08946 -0.00003 + 49 Torsion 2 1 6 8 -131.44413 0.00000 + 50 Torsion 2 1 6 4 157.05497 -0.00000 + 51 Torsion 2 6 8 3 11.08764 0.00002 + 52 Torsion 2 6 1 4 -157.05497 0.00000 + 53 Torsion 2 6 1 5 -122.72591 0.00000 + 54 Torsion 2 6 1 7 -34.32631 0.00002 + 55 Torsion 2 6 4 5 -82.38466 -0.00002 + 56 Torsion 2 7 1 4 79.02867 0.00001 + 57 Torsion 2 7 1 5 114.83259 0.00000 + 58 Torsion 2 7 1 6 40.50854 0.00003 + 59 Torsion 3 8 6 4 -176.63046 -0.00001 + 60 Torsion 4 1 2 6 16.48386 -0.00001 + 61 Torsion 4 1 2 7 -105.16775 -0.00001 + 62 Torsion 4 1 6 8 71.50091 0.00001 + 63 Torsion 4 5 1 6 -40.29334 0.00002 + 64 Torsion 4 5 1 7 -115.01818 -0.00002 + 65 Torsion 4 6 1 5 34.32906 -0.00000 + 66 Torsion 4 6 1 7 122.72866 0.00001 + 67 Torsion 4 6 2 7 82.21756 0.00000 + 68 Torsion 5 1 2 6 55.03583 -0.00001 + 69 Torsion 5 1 2 7 -66.61578 -0.00001 + 70 Torsion 5 1 4 6 -121.66218 -0.00001 + 71 Torsion 5 1 6 8 105.82996 0.00000 + 72 Torsion 5 4 1 6 121.66218 0.00001 + 73 Torsion 5 4 1 7 66.44950 -0.00001 + 74 Torsion 5 4 6 8 102.25587 -0.00000 + 75 Torsion 6 1 2 7 -121.65161 -0.00001 + 76 Torsion 6 2 1 7 121.65161 0.00001 + 77 Torsion 6 4 1 7 -55.21268 -0.00001 + 78 Torsion 7 1 6 8 -165.77044 0.00002 + 79 Torsion 7 2 6 8 -104.12424 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 120.9 - Time prior to 1st pass: 120.9 + Time after variat. SCF: 87.2 + Time prior to 1st pass: 87.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343105093 -5.19D+01 1.73D-04 8.00D-06 87.8 + 1.17D-04 7.92D-06 + d= 0,ls=0.0,diis 2 -31.9343145141 -4.00D-06 8.54D-05 2.90D-07 88.3 + 1.60D-05 1.75D-07 + d= 0,ls=0.0,diis 3 -31.9343140726 4.42D-07 5.68D-05 5.13D-07 88.8 + 9.48D-06 2.82D-07 + d= 0,ls=0.0,diis 4 -31.9343149548 -8.82D-07 7.32D-06 7.51D-09 89.3 + 1.59D-06 4.45D-09 + d= 0,ls=0.0,diis 5 -31.9343149667 -1.19D-08 9.29D-07 2.54D-10 89.7 + 3.26D-07 1.96D-10 + d= 0,ls=0.0,diis 6 -31.9343149670 -3.01D-10 3.96D-07 1.95D-11 90.2 + 7.29D-08 1.27D-11 - Total DFT energy = -31.934165850021 - One electron energy = -78.892326651293 - Coulomb energy = 35.357605969818 - Exchange-Corr. energy = -8.392532139575 - Nuclear repulsion energy = 19.993086971028 + Total DFT energy = -31.934314966965 + One electron energy = -78.879997229846 + Coulomb energy = 35.351038669358 + Exchange-Corr. energy = -8.392684780067 + Nuclear repulsion energy = 19.987328373589 - Numeric. integr. density = 14.999994924226 + Numeric. integr. density = 14.999992222909 - Total iterative time = 1.9s + Total iterative time = 3.0s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-2.6D-08 hess= 5.9D-09 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-8.9D-06 hess= 3.3D-06 energy= -31.934315 mode=downhill + new step= 1.37 predicted energy= -31.934315 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 16 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01020961 -0.94215157 1.43259751 - 2 h 1.0000 -1.37331625 0.02428774 0.52523419 - 3 h 1.0000 -0.02760367 3.13662110 -1.02922522 - 4 h 1.0000 1.37272958 0.05279116 0.52446368 - 5 li 3.0000 1.94829043 -1.21831663 -0.71181892 - 6 li 3.0000 -0.01342698 1.28637698 0.08843152 - 7 li 3.0000 -1.92288034 -1.25851435 -0.71081567 - 8 h 1.0000 -0.03452554 3.40596820 -0.30276207 - + 1 li 3.0000 0.10112504 0.93335721 1.42275962 + 2 h 1.0000 -1.36295634 0.14980429 0.46208766 + 3 h 1.0000 -0.82639733 -3.19386384 -0.61549329 + 4 h 1.0000 1.35579017 -0.20718038 0.51613183 + 5 li 3.0000 2.10924045 1.03108907 -0.66113094 + 6 li 3.0000 -0.15559905 -1.25909323 0.04068393 + 7 li 3.0000 -1.71927918 1.53028275 -0.74289971 + 8 h 1.0000 -0.06435079 -3.32037393 -0.55968982 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9930869710 + Effective nuclear repulsion energy (a.u.) 19.9890752698 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0072986518 0.4192385775 0.0243659214 - - + 0.2051250191 0.2556676327 -0.0353849434 + + NWChem DFT Module ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 90.4 + Time prior to 1st pass: 90.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343147248 -5.19D+01 6.38D-05 1.09D-06 90.9 + 4.34D-05 1.08D-06 + d= 0,ls=0.0,diis 2 -31.9343152687 -5.44D-07 3.08D-05 3.78D-08 91.4 + 5.84D-06 2.32D-08 + d= 0,ls=0.0,diis 3 -31.9343152110 5.77D-08 2.05D-05 6.70D-08 91.9 + 3.45D-06 3.74D-08 + d= 0,ls=0.0,diis 4 -31.9343153259 -1.15D-07 2.64D-06 9.70D-10 92.4 + 5.78D-07 5.81D-10 + d= 0,ls=0.0,diis 5 -31.9343153275 -1.54D-09 3.48D-07 3.56D-11 92.9 + 1.23D-07 2.71D-11 + + + Total DFT energy = -31.934315327456 + One electron energy = -78.883514227450 + Coulomb energy = 35.352884000141 + Exchange-Corr. energy = -8.392760369952 + Nuclear repulsion energy = 19.989075269804 + + Numeric. integr. density = 14.999992324301 + + Total iterative time = 2.5s - - The DFT is already converged - - Total DFT energy = -31.934165850021 - + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -3867,21 +4455,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019293 -1.780408 2.707217 0.000002 -0.000024 0.000013 - 2 h -2.595191 0.045897 0.992549 -0.000000 0.000019 0.000001 - 3 h -0.052163 5.927354 -1.944954 0.000002 0.000005 0.000001 - 4 h 2.594083 0.099761 0.991093 -0.000000 0.000020 -0.000000 - 5 li 3.681735 -2.302285 -1.345143 -0.000005 0.000002 0.000003 - 6 li -0.025373 2.430900 0.167111 -0.000006 -0.000018 -0.000021 - 7 li -3.633717 -2.378247 -1.343247 0.000006 0.000003 0.000004 - 8 h -0.065244 6.436347 -0.572137 0.000003 -0.000007 0.000001 - - no constraints, skipping 0.0000000000000000 + 1 li 0.191099 1.763789 2.688626 -0.000104 0.000039 0.000006 + 2 h -2.575614 0.283089 0.873219 0.000097 -0.000089 0.000073 + 3 h -1.561665 -6.035528 -1.163114 0.000387 -0.000106 0.000044 + 4 h 2.562072 -0.391514 0.975348 -0.000071 -0.000111 0.000002 + 5 li 3.985887 1.948476 -1.249356 0.000045 0.000077 -0.000018 + 6 li -0.294040 -2.379341 0.076881 0.000040 0.000150 -0.000135 + 7 li -3.248967 2.891815 -1.403877 0.000040 0.000014 0.000009 + 8 h -0.121605 -6.274597 -1.057660 -0.000435 0.000026 0.000020 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -31.93416585 -2.0D-08 0.00000 0.00000 0.00023 0.00067 125.4 - ok ok +@ 16 -31.93431533 -6.0D-06 0.00040 0.00005 0.01284 0.04006 94.2 + @@ -3889,173 +4477,201 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91610 0.00000 - 2 Stretch 1 4 1.91601 0.00000 - 3 Stretch 1 5 2.90361 -0.00000 - 4 Stretch 1 6 2.60263 0.00000 - 5 Stretch 1 7 2.90364 -0.00000 - 6 Stretch 2 6 1.90603 -0.00000 - 7 Stretch 2 7 1.86425 -0.00000 - 8 Stretch 3 8 0.77482 -0.00000 - 9 Stretch 4 5 1.86424 -0.00000 - 10 Stretch 4 6 1.90612 -0.00000 - 11 Stretch 6 8 2.15549 -0.00000 - 12 Bend 1 2 6 85.83314 0.00000 - 13 Bend 1 2 7 100.35598 -0.00000 - 14 Bend 1 4 5 100.35841 -0.00000 - 15 Bend 1 4 6 85.83355 0.00000 - 16 Bend 1 5 4 40.47499 0.00000 - 17 Bend 1 6 8 159.36095 -0.00000 - 18 Bend 1 6 2 47.24579 0.00000 - 19 Bend 1 6 4 47.24263 0.00000 - 20 Bend 1 7 2 40.47732 0.00000 - 21 Bend 2 1 4 91.55339 -0.00000 - 22 Bend 2 1 5 100.38091 -0.00000 - 23 Bend 2 1 6 46.92106 -0.00000 - 24 Bend 2 1 7 39.16670 -0.00000 - 25 Bend 2 6 8 133.29334 -0.00000 - 26 Bend 2 6 4 92.17153 0.00000 - 27 Bend 3 8 6 80.10966 0.00000 - 28 Bend 4 1 5 39.16660 -0.00000 - 29 Bend 4 1 6 46.92382 -0.00000 - 30 Bend 4 1 7 100.37729 -0.00000 - 31 Bend 4 6 8 133.23771 -0.00000 - 32 Bend 5 1 6 72.90689 -0.00000 - 33 Bend 5 1 7 83.61741 -0.00000 - 34 Bend 5 4 6 120.93632 -0.00000 - 35 Bend 6 1 7 72.90256 -0.00000 - 36 Bend 6 2 7 120.93140 -0.00000 - 37 Torsion 1 2 6 8 -151.64166 0.00000 - 38 Torsion 1 2 6 4 16.19809 -0.00000 - 39 Torsion 1 4 6 8 151.65208 -0.00000 - 40 Torsion 1 4 6 2 -16.19894 0.00000 - 41 Torsion 1 5 4 6 -91.34335 -0.00000 - 42 Torsion 1 6 8 3 179.59090 -0.00000 - 43 Torsion 1 6 2 7 -99.58244 0.00000 - 44 Torsion 1 6 4 5 99.58564 -0.00000 - 45 Torsion 1 7 2 6 91.34044 0.00000 - 46 Torsion 2 1 4 5 -104.60292 0.00000 - 47 Torsion 2 1 4 6 16.10567 -0.00000 - 48 Torsion 2 1 5 4 79.55774 -0.00000 - 49 Torsion 2 1 6 8 101.24002 -0.00000 - 50 Torsion 2 1 6 4 -157.68746 -0.00000 - 51 Torsion 2 6 8 3 -98.73089 -0.00000 - 52 Torsion 2 6 1 4 157.68746 0.00000 - 53 Torsion 2 6 1 5 123.06897 0.00000 - 54 Torsion 2 6 1 7 34.62159 0.00000 - 55 Torsion 2 6 4 5 83.38669 -0.00000 - 56 Torsion 2 7 1 4 -79.56243 0.00000 - 57 Torsion 2 7 1 5 -115.11269 0.00000 - 58 Torsion 2 7 1 6 -41.07628 0.00000 - 59 Torsion 3 8 6 4 98.06340 0.00000 - 60 Torsion 4 1 2 6 -16.10642 0.00000 - 61 Torsion 4 1 2 7 104.59705 -0.00000 - 62 Torsion 4 1 6 8 -101.07252 0.00000 - 63 Torsion 4 5 1 6 41.07472 -0.00000 - 64 Torsion 4 5 1 7 115.10648 -0.00000 - 65 Torsion 4 6 1 5 -34.61849 -0.00000 - 66 Torsion 4 6 1 7 -123.06587 -0.00000 - 67 Torsion 4 6 2 7 -83.38434 0.00000 - 68 Torsion 5 1 2 6 -54.52089 0.00000 - 69 Torsion 5 1 2 7 66.18258 0.00000 - 70 Torsion 5 1 4 6 120.70859 -0.00000 - 71 Torsion 5 1 6 8 -135.69101 0.00000 - 72 Torsion 5 4 1 6 -120.70859 0.00000 - 73 Torsion 5 4 1 7 -66.18767 -0.00000 - 74 Torsion 5 4 6 8 -108.76228 -0.00000 - 75 Torsion 6 1 2 7 120.70347 -0.00000 - 76 Torsion 6 2 1 7 -120.70347 0.00000 - 77 Torsion 6 4 1 7 54.52092 -0.00000 - 78 Torsion 7 1 6 8 135.86161 0.00000 - 79 Torsion 7 2 6 8 108.77591 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91843 -0.00003 + 2 Stretch 1 4 1.92275 -0.00000 + 3 Stretch 1 5 2.89563 0.00003 + 4 Stretch 1 6 2.60440 -0.00001 + 5 Stretch 1 7 2.89141 -0.00003 + 6 Stretch 2 6 1.90270 -0.00004 + 7 Stretch 2 7 1.86673 0.00001 + 8 Stretch 3 8 0.77449 -0.00040 + 9 Stretch 4 5 1.86734 0.00005 + 10 Stretch 4 6 1.90181 -0.00002 + 11 Stretch 6 8 2.14887 0.00006 + 12 Bend 1 2 6 85.93285 0.00002 + 13 Bend 1 2 7 99.60607 -0.00001 + 14 Bend 1 4 5 99.62594 -0.00001 + 15 Bend 1 4 6 85.83651 -0.00000 + 16 Bend 1 5 4 40.89464 -0.00001 + 17 Bend 1 6 8 162.09932 -0.00001 + 18 Bend 1 6 2 47.28675 -0.00001 + 19 Bend 1 6 4 47.41924 0.00000 + 20 Bend 1 7 2 40.85822 -0.00000 + 21 Bend 2 1 4 91.12292 -0.00002 + 22 Bend 2 1 5 100.52472 -0.00000 + 23 Bend 2 1 6 46.78039 -0.00001 + 24 Bend 2 1 7 39.53571 0.00002 + 25 Bend 2 6 8 143.04532 0.00001 + 26 Bend 2 6 4 92.25522 -0.00000 + 27 Bend 3 8 6 79.72699 0.00003 + 28 Bend 4 1 5 39.47943 0.00002 + 29 Bend 4 1 6 46.74426 -0.00000 + 30 Bend 4 1 7 100.37668 -0.00001 + 31 Bend 4 6 8 124.51816 -0.00001 + 32 Bend 5 1 6 73.43322 0.00001 + 33 Bend 5 1 7 83.72061 -0.00001 + 34 Bend 5 4 6 121.99375 0.00001 + 35 Bend 6 1 7 73.39704 -0.00000 + 36 Bend 6 2 7 121.71870 -0.00000 + 37 Torsion 1 2 6 8 157.98982 -0.00002 + 38 Torsion 1 2 6 4 -16.67304 0.00000 + 39 Torsion 1 4 6 8 -159.47192 0.00001 + 40 Torsion 1 4 6 2 16.63654 -0.00001 + 41 Torsion 1 5 4 6 91.09589 -0.00000 + 42 Torsion 1 6 8 3 123.61216 -0.00002 + 43 Torsion 1 6 2 7 98.78470 0.00000 + 44 Torsion 1 6 4 5 -98.75493 0.00001 + 45 Torsion 1 7 2 6 -91.14830 -0.00002 + 46 Torsion 2 1 4 5 105.28083 0.00002 + 47 Torsion 2 1 4 6 -16.48635 0.00001 + 48 Torsion 2 1 5 4 -78.80260 0.00002 + 49 Torsion 2 1 6 8 -132.86001 0.00001 + 50 Torsion 2 1 6 4 157.08596 0.00001 + 51 Torsion 2 6 8 3 7.23442 0.00001 + 52 Torsion 2 6 1 4 -157.08596 -0.00001 + 53 Torsion 2 6 1 5 -122.75545 0.00000 + 54 Torsion 2 6 1 7 -34.49629 -0.00001 + 55 Torsion 2 6 4 5 -82.11840 0.00000 + 56 Torsion 2 7 1 4 79.01486 -0.00001 + 57 Torsion 2 7 1 5 114.96071 0.00000 + 58 Torsion 2 7 1 6 40.41823 -0.00001 + 59 Torsion 3 8 6 4 -179.24253 -0.00002 + 60 Torsion 4 1 2 6 16.47630 -0.00001 + 61 Torsion 4 1 2 7 -105.02636 -0.00000 + 62 Torsion 4 1 6 8 70.05402 0.00000 + 63 Torsion 4 5 1 6 -40.24189 0.00001 + 64 Torsion 4 5 1 7 -114.74545 0.00001 + 65 Torsion 4 6 1 5 34.33051 0.00001 + 66 Torsion 4 6 1 7 122.58967 -0.00001 + 67 Torsion 4 6 2 7 82.11166 0.00000 + 68 Torsion 5 1 2 6 55.07176 0.00001 + 69 Torsion 5 1 2 7 -66.43089 0.00001 + 70 Torsion 5 1 4 6 -121.76718 -0.00001 + 71 Torsion 5 1 6 8 104.38453 0.00001 + 72 Torsion 5 4 1 6 121.76718 0.00001 + 73 Torsion 5 4 1 7 66.59752 0.00000 + 74 Torsion 5 4 6 8 101.77315 0.00002 + 75 Torsion 6 1 2 7 -121.50266 0.00000 + 76 Torsion 6 2 1 7 121.50266 -0.00000 + 77 Torsion 6 4 1 7 -55.16965 -0.00001 + 78 Torsion 7 1 6 8 -167.35631 -0.00000 + 79 Torsion 7 2 6 8 -103.22548 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 125.7 - Time prior to 1st pass: 125.7 + Time after variat. SCF: 94.2 + Time prior to 1st pass: 94.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343150956 -5.19D+01 4.78D-05 2.17D-06 94.8 + 2.75D-05 2.23D-06 + d= 0,ls=0.0,diis 2 -31.9343162144 -1.12D-06 2.40D-05 2.05D-08 95.3 + 4.28D-06 1.30D-08 + d= 0,ls=0.0,diis 3 -31.9343161893 2.51D-08 1.57D-05 3.20D-08 95.8 + 2.80D-06 1.89D-08 + d= 0,ls=0.0,diis 4 -31.9343162410 -5.17D-08 2.40D-06 9.29D-10 96.3 + 4.96D-07 5.42D-10 + d= 0,ls=0.0,diis 5 -31.9343162425 -1.58D-09 4.05D-07 3.90D-11 96.7 + 9.49D-08 2.44D-11 - Total DFT energy = -31.934165875818 - One electron energy = -78.891727482729 - Coulomb energy = 35.357370359120 - Exchange-Corr. energy = -8.392515135045 - Nuclear repulsion energy = 19.992706382835 + Total DFT energy = -31.934316242527 + One electron energy = -78.888125719696 + Coulomb energy = 35.355089445474 + Exchange-Corr. energy = -8.392694091878 + Nuclear repulsion energy = 19.991414123572 - Numeric. integr. density = 14.999995016516 + Numeric. integr. density = 14.999992772056 - Total iterative time = 2.7s + Total iterative time = 2.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-2.9D-08 hess= 3.7D-09 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-1.2D-06 hess= 2.7D-07 energy= -31.934316 mode=accept + new step= 1.00 predicted energy= -31.934316 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 17 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01017533 -0.94244077 1.43258681 - 2 h 1.0000 -1.37317224 0.02426306 0.52534160 - 3 h 1.0000 -0.02784801 3.13618340 -1.02944782 - 4 h 1.0000 1.37269556 0.05260255 0.52463324 - 5 li 3.0000 1.94869570 -1.21791695 -0.71190043 - 6 li 3.0000 -0.01328878 1.28651362 0.08891651 - 7 li 3.0000 -1.92325580 -1.25792083 -0.71097941 - 8 h 1.0000 -0.03452493 3.40577856 -0.30304547 - + 1 li 3.0000 0.10167198 0.93394047 1.42257790 + 2 h 1.0000 -1.36277723 0.14892127 0.46332645 + 3 h 1.0000 -0.82573201 -3.18829332 -0.62446239 + 4 h 1.0000 1.35652122 -0.20678512 0.51677885 + 5 li 3.0000 2.10857629 1.02973691 -0.66277005 + 6 li 3.0000 -0.15466471 -1.25994802 0.04294421 + 7 li 3.0000 -1.72033890 1.52755998 -0.74319668 + 8 h 1.0000 -0.06568369 -3.32111025 -0.55274899 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9927063828 + Effective nuclear repulsion energy (a.u.) 19.9914141236 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0078040713 0.4224157035 0.0252315767 - - + 0.2042081486 0.2392404335 -0.0348464686 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165875818 + Total DFT energy = -31.934316242527 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -4065,21 +4681,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019229 -1.780955 2.707197 0.000002 -0.000027 0.000019 - 2 h -2.594919 0.045851 0.992752 0.000004 0.000014 -0.000003 - 3 h -0.052625 5.926527 -1.945374 0.000002 -0.000002 -0.000020 - 4 h 2.594018 0.099404 0.991413 -0.000004 0.000015 -0.000004 - 5 li 3.682501 -2.301529 -1.345297 -0.000001 0.000004 0.000004 - 6 li -0.025112 2.431158 0.168028 -0.000006 -0.000006 -0.000022 - 7 li -3.634426 -2.377126 -1.343556 0.000002 0.000005 0.000005 - 8 h -0.065243 6.435988 -0.572673 0.000002 -0.000002 0.000021 - - no constraints, skipping 0.0000000000000000 + 1 li 0.192132 1.764892 2.688282 -0.000096 0.000033 0.000009 + 2 h -2.575276 0.281420 0.875560 0.000082 -0.000083 0.000065 + 3 h -1.560407 -6.025001 -1.180063 0.000128 -0.000032 0.000030 + 4 h 2.563453 -0.390767 0.976570 -0.000059 -0.000096 -0.000003 + 5 li 3.984631 1.945921 -1.252454 0.000039 0.000065 -0.000013 + 6 li -0.292274 -2.380957 0.081153 0.000040 0.000113 -0.000139 + 7 li -3.250969 2.886670 -1.404438 0.000037 0.000011 0.000009 + 8 h -0.124124 -6.275988 -1.044544 -0.000170 -0.000011 0.000041 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -31.93416588 -2.6D-08 0.00002 0.00000 0.00051 0.00112 131.1 - ok +@ 17 -31.93431624 -9.2D-07 0.00014 0.00002 0.00527 0.01694 98.1 + @@ -4087,173 +4703,201 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91605 0.00000 - 2 Stretch 1 4 1.91597 0.00000 - 3 Stretch 1 5 2.90389 -0.00000 - 4 Stretch 1 6 2.60274 0.00000 - 5 Stretch 1 7 2.90389 -0.00000 - 6 Stretch 2 6 1.90605 -0.00000 - 7 Stretch 2 7 1.86416 -0.00000 - 8 Stretch 3 8 0.77485 0.00002 - 9 Stretch 4 5 1.86414 -0.00000 - 10 Stretch 4 6 1.90613 -0.00000 - 11 Stretch 6 8 2.15531 -0.00000 - 12 Bend 1 2 6 85.83851 0.00000 - 13 Bend 1 2 7 100.37274 -0.00000 - 14 Bend 1 4 5 100.37645 -0.00000 - 15 Bend 1 4 6 85.83849 0.00000 - 16 Bend 1 5 4 40.46661 0.00000 - 17 Bend 1 6 8 159.39678 -0.00000 - 18 Bend 1 6 2 47.24201 0.00000 - 19 Bend 1 6 4 47.23940 0.00000 - 20 Bend 1 7 2 40.46929 0.00000 - 21 Bend 2 1 4 91.54827 -0.00000 - 22 Bend 2 1 5 100.37870 -0.00000 - 23 Bend 2 1 6 46.91948 -0.00000 - 24 Bend 2 1 7 39.15797 -0.00000 - 25 Bend 2 6 8 133.29606 -0.00000 - 26 Bend 2 6 4 92.16283 0.00000 - 27 Bend 3 8 6 80.11269 0.00000 - 28 Bend 4 1 5 39.15694 -0.00000 - 29 Bend 4 1 6 46.92211 -0.00000 - 30 Bend 4 1 7 100.37519 -0.00000 - 31 Bend 4 6 8 133.25496 -0.00000 - 32 Bend 5 1 6 72.90317 -0.00000 - 33 Bend 5 1 7 83.62876 -0.00000 - 34 Bend 5 4 6 120.94688 -0.00000 - 35 Bend 6 1 7 72.89961 -0.00000 - 36 Bend 6 2 7 120.94180 -0.00000 - 37 Torsion 1 2 6 8 -151.68984 0.00000 - 38 Torsion 1 2 6 4 16.20394 -0.00000 - 39 Torsion 1 4 6 8 151.69744 -0.00000 - 40 Torsion 1 4 6 2 -16.20464 0.00000 - 41 Torsion 1 5 4 6 -91.36217 -0.00000 - 42 Torsion 1 6 8 3 179.63101 -0.00000 - 43 Torsion 1 6 2 7 -99.60547 0.00000 - 44 Torsion 1 6 4 5 99.60991 -0.00000 - 45 Torsion 1 7 2 6 91.35896 0.00000 - 46 Torsion 2 1 4 5 -104.60864 -0.00000 - 47 Torsion 2 1 4 6 16.11197 -0.00000 - 48 Torsion 2 1 5 4 79.54821 -0.00000 - 49 Torsion 2 1 6 8 101.22340 0.00000 - 50 Torsion 2 1 6 4 -157.67784 -0.00000 - 51 Torsion 2 6 8 3 -98.67461 -0.00000 - 52 Torsion 2 6 1 4 157.67784 0.00000 - 53 Torsion 2 6 1 5 123.07168 0.00000 - 54 Torsion 2 6 1 7 34.60994 0.00000 - 55 Torsion 2 6 4 5 83.40528 0.00000 - 56 Torsion 2 7 1 4 -79.55315 0.00000 - 57 Torsion 2 7 1 5 -115.09896 0.00000 - 58 Torsion 2 7 1 6 -41.06963 0.00000 - 59 Torsion 3 8 6 4 98.04899 0.00000 - 60 Torsion 4 1 2 6 -16.11268 0.00000 - 61 Torsion 4 1 2 7 104.60267 0.00000 - 62 Torsion 4 1 6 8 -101.09876 0.00000 - 63 Torsion 4 5 1 6 41.06809 -0.00000 - 64 Torsion 4 5 1 7 115.09360 -0.00000 - 65 Torsion 4 6 1 5 -34.60616 -0.00000 - 66 Torsion 4 6 1 7 -123.06789 -0.00000 - 67 Torsion 4 6 2 7 -83.40153 -0.00000 - 68 Torsion 5 1 2 6 -54.51624 0.00000 - 69 Torsion 5 1 2 7 66.19911 0.00000 - 70 Torsion 5 1 4 6 120.72061 -0.00000 - 71 Torsion 5 1 6 8 -135.70492 0.00000 - 72 Torsion 5 4 1 6 -120.72061 0.00000 - 73 Torsion 5 4 1 7 -66.20335 -0.00000 - 74 Torsion 5 4 6 8 -108.69265 -0.00000 - 75 Torsion 6 1 2 7 120.71535 -0.00000 - 76 Torsion 6 2 1 7 -120.71535 0.00000 - 77 Torsion 6 4 1 7 54.51726 -0.00000 - 78 Torsion 7 1 6 8 135.83335 0.00000 - 79 Torsion 7 2 6 8 108.70469 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91860 -0.00003 + 2 Stretch 1 4 1.92260 -0.00000 + 3 Stretch 1 5 2.89578 0.00002 + 4 Stretch 1 6 2.60427 -0.00001 + 5 Stretch 1 7 2.89183 -0.00003 + 6 Stretch 2 6 1.90294 -0.00004 + 7 Stretch 2 7 1.86660 0.00001 + 8 Stretch 3 8 0.77489 -0.00014 + 9 Stretch 4 5 1.86706 0.00004 + 10 Stretch 4 6 1.90193 -0.00002 + 11 Stretch 6 8 2.14736 0.00002 + 12 Bend 1 2 6 85.91664 0.00002 + 13 Bend 1 2 7 99.62418 -0.00001 + 14 Bend 1 4 5 99.64832 -0.00001 + 15 Bend 1 4 6 85.83244 -0.00000 + 16 Bend 1 5 4 40.88476 -0.00001 + 17 Bend 1 6 8 162.07910 -0.00001 + 18 Bend 1 6 2 47.29389 -0.00001 + 19 Bend 1 6 4 47.41668 0.00000 + 20 Bend 1 7 2 40.85278 -0.00000 + 21 Bend 2 1 4 91.13836 -0.00001 + 22 Bend 2 1 5 100.51434 -0.00000 + 23 Bend 2 1 6 46.78947 -0.00001 + 24 Bend 2 1 7 39.52304 0.00001 + 25 Bend 2 6 8 142.96199 0.00001 + 26 Bend 2 6 4 92.25999 -0.00000 + 27 Bend 3 8 6 79.65988 0.00000 + 28 Bend 4 1 5 39.46692 0.00001 + 29 Bend 4 1 6 46.75088 -0.00000 + 30 Bend 4 1 7 100.38004 -0.00001 + 31 Bend 4 6 8 124.58943 -0.00001 + 32 Bend 5 1 6 73.41651 0.00001 + 33 Bend 5 1 7 83.71560 -0.00001 + 34 Bend 5 4 6 121.96362 0.00001 + 35 Bend 6 1 7 73.39099 -0.00000 + 36 Bend 6 2 7 121.71155 -0.00000 + 37 Torsion 1 2 6 8 157.89323 -0.00002 + 38 Torsion 1 2 6 4 -16.67109 0.00000 + 39 Torsion 1 4 6 8 -159.38837 0.00001 + 40 Torsion 1 4 6 2 16.63726 -0.00001 + 41 Torsion 1 5 4 6 91.09961 -0.00000 + 42 Torsion 1 6 8 3 124.61666 -0.00001 + 43 Torsion 1 6 2 7 98.79586 -0.00000 + 44 Torsion 1 6 4 5 -98.77812 0.00001 + 45 Torsion 1 7 2 6 -91.13897 -0.00002 + 46 Torsion 2 1 4 5 105.24873 0.00001 + 47 Torsion 2 1 4 6 -16.48767 0.00001 + 48 Torsion 2 1 5 4 -78.83562 0.00002 + 49 Torsion 2 1 6 8 -132.54967 0.00001 + 50 Torsion 2 1 6 4 157.08781 0.00000 + 51 Torsion 2 6 8 3 8.60975 0.00001 + 52 Torsion 2 6 1 4 -157.08781 -0.00000 + 53 Torsion 2 6 1 5 -122.75127 0.00000 + 54 Torsion 2 6 1 7 -34.49094 -0.00001 + 55 Torsion 2 6 4 5 -82.14086 0.00000 + 56 Torsion 2 7 1 4 79.03036 -0.00001 + 57 Torsion 2 7 1 5 114.95855 0.00000 + 58 Torsion 2 7 1 6 40.43194 -0.00001 + 59 Torsion 3 8 6 4 -177.99261 -0.00001 + 60 Torsion 4 1 2 6 16.47694 -0.00000 + 61 Torsion 4 1 2 7 -105.01631 -0.00000 + 62 Torsion 4 1 6 8 70.36252 0.00000 + 63 Torsion 4 5 1 6 -40.26750 0.00001 + 64 Torsion 4 5 1 7 -114.76667 0.00001 + 65 Torsion 4 6 1 5 34.33654 0.00001 + 66 Torsion 4 6 1 7 122.59687 -0.00001 + 67 Torsion 4 6 2 7 82.12478 0.00000 + 68 Torsion 5 1 2 6 55.06574 0.00000 + 69 Torsion 5 1 2 7 -66.42752 0.00001 + 70 Torsion 5 1 4 6 -121.73641 -0.00001 + 71 Torsion 5 1 6 8 104.69906 0.00001 + 72 Torsion 5 4 1 6 121.73641 0.00001 + 73 Torsion 5 4 1 7 66.57507 0.00000 + 74 Torsion 5 4 6 8 101.83351 0.00002 + 75 Torsion 6 1 2 7 -121.49325 0.00000 + 76 Torsion 6 2 1 7 121.49325 -0.00000 + 77 Torsion 6 4 1 7 -55.16133 -0.00000 + 78 Torsion 7 1 6 8 -167.04061 -0.00000 + 79 Torsion 7 2 6 8 -103.31091 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 131.3 - Time prior to 1st pass: 131.3 + Time after variat. SCF: 98.1 + Time prior to 1st pass: 98.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343161884 -5.19D+01 3.98D-05 1.37D-06 98.7 + 2.60D-05 1.43D-06 + d= 0,ls=0.0,diis 2 -31.9343169623 -7.74D-07 2.14D-05 1.68D-08 99.2 + 3.77D-06 1.06D-08 + d= 0,ls=0.0,diis 3 -31.9343169477 1.47D-08 1.33D-05 2.28D-08 99.7 + 2.45D-06 1.38D-08 + d= 0,ls=0.0,diis 4 -31.9343169833 -3.57D-08 2.40D-06 8.86D-10 100.2 + 4.85D-07 5.07D-10 + d= 0,ls=0.0,diis 5 -31.9343169848 -1.48D-09 4.88D-07 4.92D-11 100.6 + 9.92D-08 2.96D-11 - Total DFT energy = -31.934165901193 - One electron energy = -78.890778330975 - Coulomb energy = 35.356797989562 - Exchange-Corr. energy = -8.392489621945 - Nuclear repulsion energy = 19.992304062164 + Total DFT energy = -31.934316984795 + One electron energy = -78.893366341544 + Coulomb energy = 35.357596958793 + Exchange-Corr. energy = -8.392637343292 + Nuclear repulsion energy = 19.994089741247 - Numeric. integr. density = 14.999995089067 + Numeric. integr. density = 14.999993309341 - Total iterative time = 2.0s + Total iterative time = 2.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-2.9D-08 hess= 3.6D-09 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-9.8D-07 hess= 2.4D-07 energy= -31.934317 mode=accept + new step= 1.00 predicted energy= -31.934317 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 18 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01014159 -0.94263203 1.43255840 - 2 h 1.0000 -1.37305307 0.02421890 0.52542634 - 3 h 1.0000 -0.02810676 3.13574232 -1.02961942 - 4 h 1.0000 1.37270010 0.05238422 0.52479197 - 5 li 3.0000 1.94900809 -1.21764102 -0.71200078 - 6 li 3.0000 -0.01314067 1.28671804 0.08946413 - 7 li 3.0000 -1.92354244 -1.25743632 -0.71116947 - 8 h 1.0000 -0.03452999 3.40570853 -0.30334615 - + 1 li 3.0000 0.10229233 0.93471237 1.42247790 + 2 h 1.0000 -1.36268623 0.14788548 0.46450098 + 3 h 1.0000 -0.82517072 -3.18305879 -0.63165541 + 4 h 1.0000 1.35731392 -0.20636280 0.51769213 + 5 li 3.0000 2.10779550 1.02813899 -0.66434482 + 6 li 3.0000 -0.15392395 -1.26070121 0.04578154 + 7 li 3.0000 -1.72116195 1.52456810 -0.74395774 + 8 h 1.0000 -0.06688593 -3.32116023 -0.54804529 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9923040622 + Effective nuclear repulsion energy (a.u.) 19.9940897412 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0083335999 0.4253394842 0.0260962826 - - + 0.2032906990 0.2219642568 -0.0333290035 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165901193 + Total DFT energy = -31.934316984795 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -4263,21 +4907,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019165 -1.781316 2.707143 0.000001 -0.000018 0.000029 - 2 h -2.594694 0.045767 0.992912 0.000008 0.000004 -0.000006 - 3 h -0.053114 5.925694 -1.945699 0.000001 -0.000005 -0.000021 - 4 h 2.594027 0.098992 0.991713 -0.000008 0.000004 -0.000008 - 5 li 3.683091 -2.301008 -1.345486 0.000005 0.000007 0.000002 - 6 li -0.024832 2.431545 0.169063 -0.000005 0.000003 -0.000021 - 7 li -3.634968 -2.376210 -1.343915 -0.000004 0.000007 0.000003 - 8 h -0.065252 6.435856 -0.573241 0.000002 -0.000003 0.000022 - - no constraints, skipping 0.0000000000000000 + 1 li 0.193304 1.766350 2.688093 -0.000080 0.000026 0.000016 + 2 h -2.575104 0.279463 0.877780 0.000064 -0.000092 0.000051 + 3 h -1.559347 -6.015109 -1.193656 -0.000120 0.000043 0.000008 + 4 h 2.564951 -0.389969 0.978296 -0.000040 -0.000079 -0.000011 + 5 li 3.983156 1.942901 -1.255430 0.000029 0.000051 -0.000003 + 6 li -0.290874 -2.382380 0.086515 0.000031 0.000092 -0.000135 + 7 li -3.252524 2.881016 -1.405876 0.000033 0.000010 0.000005 + 8 h -0.126396 -6.276083 -1.035655 0.000083 -0.000052 0.000070 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -31.93416590 -2.5D-08 0.00002 0.00000 0.00046 0.00103 136.5 - ok +@ 18 -31.93431698 -7.4D-07 0.00012 0.00002 0.00445 0.01358 101.9 + @@ -4285,183 +4929,201 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91596 0.00000 - 2 Stretch 1 4 1.91590 0.00000 - 3 Stretch 1 5 2.90413 0.00000 - 4 Stretch 1 6 2.60278 0.00000 - 5 Stretch 1 7 2.90410 0.00000 - 6 Stretch 2 6 1.90613 -0.00000 - 7 Stretch 2 7 1.86409 -0.00000 - 8 Stretch 3 8 0.77485 0.00002 - 9 Stretch 4 5 1.86407 -0.00000 - 10 Stretch 4 6 1.90621 -0.00000 - 11 Stretch 6 8 2.15520 -0.00001 - 12 Bend 1 2 6 85.84045 0.00000 - 13 Bend 1 2 7 100.38841 0.00000 - 14 Bend 1 4 5 100.39310 0.00000 - 15 Bend 1 4 6 85.84000 0.00000 - 16 Bend 1 5 4 40.45805 0.00000 - 17 Bend 1 6 8 159.43562 -0.00000 - 18 Bend 1 6 2 47.23831 0.00000 - 19 Bend 1 6 4 47.23613 0.00000 - 20 Bend 1 7 2 40.46094 0.00000 - 21 Bend 2 1 4 91.54836 -0.00000 - 22 Bend 2 1 5 100.37779 -0.00000 - 23 Bend 2 1 6 46.92124 -0.00000 - 24 Bend 2 1 7 39.15065 -0.00000 - 25 Bend 2 6 8 133.29973 -0.00000 - 26 Bend 2 6 4 92.15279 0.00000 - 27 Bend 3 8 6 80.10728 0.00000 - 28 Bend 4 1 5 39.14885 -0.00000 - 29 Bend 4 1 6 46.92387 -0.00000 - 30 Bend 4 1 7 100.37474 -0.00000 - 31 Bend 4 6 8 133.27436 -0.00000 - 32 Bend 5 1 6 72.90380 -0.00000 - 33 Bend 5 1 7 83.63655 -0.00000 - 34 Bend 5 4 6 120.95873 -0.00000 - 35 Bend 6 1 7 72.90103 -0.00000 - 36 Bend 6 2 7 120.95413 -0.00000 - 37 Torsion 1 2 6 8 -151.74203 0.00000 - 38 Torsion 1 2 6 4 16.21447 0.00000 - 39 Torsion 1 4 6 8 151.74654 -0.00000 - 40 Torsion 1 4 6 2 -16.21505 -0.00000 - 41 Torsion 1 5 4 6 -91.37636 -0.00000 - 42 Torsion 1 6 8 3 179.67361 -0.00000 - 43 Torsion 1 6 2 7 -99.62523 -0.00000 - 44 Torsion 1 6 4 5 99.63057 0.00000 - 45 Torsion 1 7 2 6 91.37315 0.00000 - 46 Torsion 2 1 4 5 -104.60942 0.00000 - 47 Torsion 2 1 4 6 16.12390 -0.00000 - 48 Torsion 2 1 5 4 79.54619 -0.00000 - 49 Torsion 2 1 6 8 101.20847 0.00000 - 50 Torsion 2 1 6 4 -157.66156 0.00000 - 51 Torsion 2 6 8 3 -98.61147 -0.00000 - 52 Torsion 2 6 1 4 157.66156 -0.00000 - 53 Torsion 2 6 1 5 123.06760 0.00000 - 54 Torsion 2 6 1 7 34.59801 -0.00000 - 55 Torsion 2 6 4 5 83.41551 0.00000 - 56 Torsion 2 7 1 4 -79.55084 0.00000 - 57 Torsion 2 7 1 5 -115.09153 0.00000 - 58 Torsion 2 7 1 6 -41.06382 0.00000 - 59 Torsion 3 8 6 4 98.02985 0.00000 - 60 Torsion 4 1 2 6 -16.12461 0.00000 - 61 Torsion 4 1 2 7 104.60399 -0.00000 - 62 Torsion 4 1 6 8 -101.12997 0.00000 - 63 Torsion 4 5 1 6 41.06278 -0.00000 - 64 Torsion 4 5 1 7 115.08752 -0.00000 - 65 Torsion 4 6 1 5 -34.59396 0.00000 - 66 Torsion 4 6 1 7 -123.06355 -0.00000 - 67 Torsion 4 6 2 7 -83.41077 -0.00000 - 68 Torsion 5 1 2 6 -54.52001 0.00000 - 69 Torsion 5 1 2 7 66.20859 0.00000 - 70 Torsion 5 1 4 6 120.73332 -0.00000 - 71 Torsion 5 1 6 8 -135.72393 0.00000 - 72 Torsion 5 4 1 6 -120.73332 0.00000 - 73 Torsion 5 4 1 7 -66.21160 -0.00000 - 74 Torsion 5 4 6 8 -108.62289 -0.00000 - 75 Torsion 6 1 2 7 120.72860 -0.00000 - 76 Torsion 6 2 1 7 -120.72860 0.00000 - 77 Torsion 6 4 1 7 54.52172 -0.00000 - 78 Torsion 7 1 6 8 135.80648 -0.00000 - 79 Torsion 7 2 6 8 108.63273 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91911 -0.00002 + 2 Stretch 1 4 1.92244 -0.00000 + 3 Stretch 1 5 2.89579 0.00002 + 4 Stretch 1 6 2.60399 -0.00001 + 5 Stretch 1 7 2.89247 -0.00002 + 6 Stretch 2 6 1.90277 -0.00004 + 7 Stretch 2 7 1.86658 0.00001 + 8 Stretch 3 8 0.77528 0.00012 + 9 Stretch 4 5 1.86666 0.00003 + 10 Stretch 4 6 1.90215 -0.00001 + 11 Stretch 6 8 2.14609 -0.00002 + 12 Bend 1 2 6 85.89542 0.00002 + 13 Bend 1 2 7 99.63616 -0.00001 + 14 Bend 1 4 5 99.66874 -0.00000 + 15 Bend 1 4 6 85.81942 -0.00000 + 16 Bend 1 5 4 40.87745 -0.00001 + 17 Bend 1 6 8 162.12963 -0.00001 + 18 Bend 1 6 2 47.31537 -0.00000 + 19 Bend 1 6 4 47.41728 0.00000 + 20 Bend 1 7 2 40.85326 -0.00000 + 21 Bend 2 1 4 91.14910 -0.00001 + 22 Bend 2 1 5 100.49641 -0.00000 + 23 Bend 2 1 6 46.78920 -0.00001 + 24 Bend 2 1 7 39.51058 0.00001 + 25 Bend 2 6 8 142.88230 0.00000 + 26 Bend 2 6 4 92.28021 0.00000 + 27 Bend 3 8 6 79.58071 -0.00002 + 28 Bend 4 1 5 39.45381 0.00001 + 29 Bend 4 1 6 46.76331 -0.00000 + 30 Bend 4 1 7 100.37477 -0.00001 + 31 Bend 4 6 8 124.65252 -0.00001 + 32 Bend 5 1 6 73.40236 0.00001 + 33 Bend 5 1 7 83.70000 -0.00001 + 34 Bend 5 4 6 121.93067 0.00001 + 35 Bend 6 1 7 73.37657 -0.00000 + 36 Bend 6 2 7 121.70329 -0.00000 + 37 Torsion 1 2 6 8 157.94884 -0.00002 + 38 Torsion 1 2 6 4 -16.67465 0.00000 + 39 Torsion 1 4 6 8 -159.41201 0.00001 + 40 Torsion 1 4 6 2 16.64657 -0.00000 + 41 Torsion 1 5 4 6 91.09089 -0.00001 + 42 Torsion 1 6 8 3 125.48545 -0.00001 + 43 Torsion 1 6 2 7 98.79673 -0.00000 + 44 Torsion 1 6 4 5 -98.79338 0.00001 + 45 Torsion 1 7 2 6 -91.11967 -0.00001 + 46 Torsion 2 1 4 5 105.21058 0.00001 + 47 Torsion 2 1 4 6 -16.49078 0.00001 + 48 Torsion 2 1 5 4 -78.87037 0.00002 + 49 Torsion 2 1 6 8 -132.41336 0.00001 + 50 Torsion 2 1 6 4 157.08336 0.00000 + 51 Torsion 2 6 8 3 9.55901 0.00001 + 52 Torsion 2 6 1 4 -157.08336 -0.00000 + 53 Torsion 2 6 1 5 -122.74002 -0.00000 + 54 Torsion 2 6 1 7 -34.48833 -0.00001 + 55 Torsion 2 6 4 5 -82.14681 0.00000 + 56 Torsion 2 7 1 4 79.04928 -0.00001 + 57 Torsion 2 7 1 5 114.95802 0.00000 + 58 Torsion 2 7 1 6 40.44136 -0.00001 + 59 Torsion 3 8 6 4 -176.97627 -0.00001 + 60 Torsion 4 1 2 6 16.48358 -0.00000 + 61 Torsion 4 1 2 7 -104.99824 -0.00000 + 62 Torsion 4 1 6 8 70.50329 0.00001 + 63 Torsion 4 5 1 6 -40.29934 0.00001 + 64 Torsion 4 5 1 7 -114.78824 0.00001 + 65 Torsion 4 6 1 5 34.34334 0.00000 + 66 Torsion 4 6 1 7 122.59503 -0.00001 + 67 Torsion 4 6 2 7 82.12208 0.00000 + 68 Torsion 5 1 2 6 55.06530 0.00000 + 69 Torsion 5 1 2 7 -66.41652 0.00000 + 70 Torsion 5 1 4 6 -121.70136 -0.00001 + 71 Torsion 5 1 6 8 104.84662 0.00001 + 72 Torsion 5 4 1 6 121.70136 0.00001 + 73 Torsion 5 4 1 7 66.54590 0.00000 + 74 Torsion 5 4 6 8 101.79462 0.00002 + 75 Torsion 6 1 2 7 -121.48182 0.00000 + 76 Torsion 6 2 1 7 121.48182 -0.00000 + 77 Torsion 6 4 1 7 -55.15546 -0.00000 + 78 Torsion 7 1 6 8 -166.90168 -0.00000 + 79 Torsion 7 2 6 8 -103.25443 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 136.8 - Time prior to 1st pass: 136.8 + Time after variat. SCF: 102.0 + Time prior to 1st pass: 102.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343174134 -5.19D+01 2.99D-05 5.09D-07 102.6 + 2.11D-05 5.57D-07 + d= 0,ls=0.0,diis 2 -31.9343177775 -3.64D-07 1.85D-05 1.30D-08 103.0 + 3.10D-06 7.97D-09 + d= 0,ls=0.0,diis 3 -31.9343177700 7.48D-09 1.05D-05 1.55D-08 103.6 + 2.04D-06 9.98D-09 + d= 0,ls=0.0,diis 4 -31.9343177932 -2.32D-08 2.00D-06 5.90D-10 104.1 + 4.02D-07 3.27D-10 + d= 0,ls=0.0,diis 5 -31.9343177942 -9.77D-10 4.71D-07 3.90D-11 104.6 + 8.52D-08 2.38D-11 - Total DFT energy = -31.934165925232 - One electron energy = -78.889974333072 - Coulomb energy = 35.356362255318 - Exchange-Corr. energy = -8.392455368375 - Nuclear repulsion energy = 19.991901520897 + Total DFT energy = -31.934317794222 + One electron energy = -78.896913713316 + Coulomb energy = 35.359263084658 + Exchange-Corr. energy = -8.392600306967 + Nuclear repulsion energy = 19.995933141403 - Numeric. integr. density = 14.999995102019 + Numeric. integr. density = 14.999993836131 - Total iterative time = 2.4s + Total iterative time = 2.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-3.6D-08 hess= 1.2D-08 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-9.4D-07 hess= 1.3D-07 energy= -31.934318 mode=accept + new step= 1.00 predicted energy= -31.934318 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 19 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01011570 -0.94274559 1.43250732 - 2 h 1.0000 -1.37301836 0.02415936 0.52552675 - 3 h 1.0000 -0.02836317 3.13546214 -1.02977898 - 4 h 1.0000 1.37279468 0.05216216 0.52497369 - 5 li 3.0000 1.94898054 -1.21763025 -0.71214353 - 6 li 3.0000 -0.01299039 1.28696233 0.09008838 - 7 li 3.0000 -1.92350009 -1.25720963 -0.71140938 - 8 h 1.0000 -0.03454207 3.40590213 -0.30365923 - + 1 li 3.0000 0.10282585 0.93568469 1.42243915 + 2 h 1.0000 -1.36279360 0.14726474 0.46542982 + 3 h 1.0000 -0.82484611 -3.17954006 -0.63601827 + 4 h 1.0000 1.35804818 -0.20588415 0.51886571 + 5 li 3.0000 2.10703206 1.02631089 -0.66567318 + 6 li 3.0000 -0.15338304 -1.26126386 0.04881037 + 7 li 3.0000 -1.72176171 1.52211257 -0.74492988 + 8 h 1.0000 -0.06754866 -3.32066290 -0.54647444 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9919015209 + Effective nuclear repulsion energy (a.u.) 19.9959331414 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0088596949 0.4267310367 0.0268163277 - - + 0.2021993265 0.2073227807 -0.0307227188 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165925232 + Total DFT energy = -31.934317794222 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -4471,21 +5133,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019116 -1.781531 2.707046 0.000000 -0.000010 0.000029 - 2 h -2.594628 0.045655 0.993102 0.000006 -0.000003 -0.000005 - 3 h -0.053599 5.925164 -1.946000 0.000001 -0.000011 -0.000033 - 4 h 2.594206 0.098572 0.992056 -0.000005 -0.000004 -0.000006 - 5 li 3.683039 -2.300988 -1.345756 0.000008 0.000007 -0.000001 - 6 li -0.024548 2.432006 0.170242 -0.000005 0.000010 -0.000019 - 7 li -3.634888 -2.375782 -1.344369 -0.000006 0.000006 0.000000 - 8 h -0.065275 6.436222 -0.573833 0.000002 0.000004 0.000034 - - no constraints, skipping 0.0000000000000000 + 1 li 0.194313 1.768188 2.688020 -0.000061 0.000018 0.000025 + 2 h -2.575306 0.278290 0.879535 0.000039 -0.000098 0.000032 + 3 h -1.558733 -6.008459 -1.201900 -0.000273 0.000091 -0.000010 + 4 h 2.566339 -0.389065 0.980514 -0.000013 -0.000056 -0.000023 + 5 li 3.981713 1.939446 -1.257940 0.000014 0.000032 0.000010 + 6 li -0.289852 -2.383443 0.092238 0.000026 0.000082 -0.000125 + 7 li -3.253658 2.876376 -1.407713 0.000028 0.000011 0.000001 + 8 h -0.127648 -6.275143 -1.032687 0.000240 -0.000079 0.000090 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -31.93416593 -2.4D-08 0.00003 0.00000 0.00039 0.00118 142.2 - ok +@ 19 -31.93431779 -8.1D-07 0.00028 0.00003 0.00304 0.00823 105.9 + @@ -4493,183 +5155,201 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91588 0.00000 - 2 Stretch 1 4 1.91582 0.00000 - 3 Stretch 1 5 2.90418 0.00000 - 4 Stretch 1 6 2.60273 0.00000 - 5 Stretch 1 7 2.90416 0.00000 - 6 Stretch 2 6 1.90629 0.00000 - 7 Stretch 2 7 1.86412 -0.00000 - 8 Stretch 3 8 0.77487 0.00003 - 9 Stretch 4 5 1.86409 -0.00000 - 10 Stretch 4 6 1.90637 0.00000 - 11 Stretch 6 8 2.15532 -0.00001 - 12 Bend 1 2 6 85.83658 0.00000 - 13 Bend 1 2 7 100.39339 0.00000 - 14 Bend 1 4 5 100.39799 0.00000 - 15 Bend 1 4 6 85.83602 0.00000 - 16 Bend 1 5 4 40.45430 0.00000 - 17 Bend 1 6 8 159.47714 -0.00000 - 18 Bend 1 6 2 47.23619 0.00000 - 19 Bend 1 6 4 47.23423 0.00000 - 20 Bend 1 7 2 40.45695 0.00000 - 21 Bend 2 1 4 91.55605 -0.00000 - 22 Bend 2 1 5 100.37825 -0.00000 - 23 Bend 2 1 6 46.92723 -0.00000 - 24 Bend 2 1 7 39.14966 -0.00000 - 25 Bend 2 6 8 133.30272 -0.00000 - 26 Bend 2 6 4 92.14519 0.00000 - 27 Bend 3 8 6 80.09536 0.00000 - 28 Bend 4 1 5 39.14772 -0.00000 - 29 Bend 4 1 6 46.92974 -0.00000 - 30 Bend 4 1 7 100.37597 -0.00000 - 31 Bend 4 6 8 133.29324 -0.00000 - 32 Bend 5 1 6 72.91022 -0.00000 - 33 Bend 5 1 7 83.63266 0.00000 - 34 Bend 5 4 6 120.96507 -0.00000 - 35 Bend 6 1 7 72.90815 -0.00000 - 36 Bend 6 2 7 120.96160 -0.00000 - 37 Torsion 1 2 6 8 -151.79852 0.00000 - 38 Torsion 1 2 6 4 16.22680 0.00000 - 39 Torsion 1 4 6 8 151.79989 -0.00000 - 40 Torsion 1 4 6 2 -16.22732 -0.00000 - 41 Torsion 1 5 4 6 -91.37587 -0.00000 - 42 Torsion 1 6 8 3 179.71582 -0.00000 - 43 Torsion 1 6 2 7 -99.62895 -0.00000 - 44 Torsion 1 6 4 5 99.63408 0.00000 - 45 Torsion 1 7 2 6 91.37306 0.00000 - 46 Torsion 2 1 4 5 -104.60078 0.00000 - 47 Torsion 2 1 4 6 16.13843 0.00000 - 48 Torsion 2 1 5 4 79.55772 -0.00000 - 49 Torsion 2 1 6 8 101.19449 0.00000 - 50 Torsion 2 1 6 4 -157.64330 0.00000 - 51 Torsion 2 6 8 3 -98.54434 -0.00000 - 52 Torsion 2 6 1 4 157.64330 -0.00000 - 53 Torsion 2 6 1 5 123.05407 0.00000 - 54 Torsion 2 6 1 7 34.59276 -0.00000 - 55 Torsion 2 6 4 5 83.40675 0.00000 - 56 Torsion 2 7 1 4 -79.56144 0.00000 - 57 Torsion 2 7 1 5 -115.09849 0.00000 - 58 Torsion 2 7 1 6 -41.06314 -0.00000 - 59 Torsion 3 8 6 4 98.00595 0.00000 - 60 Torsion 4 1 2 6 -16.13911 -0.00000 - 61 Torsion 4 1 2 7 104.59655 -0.00000 - 62 Torsion 4 1 6 8 -101.16222 -0.00000 - 63 Torsion 4 5 1 6 41.06279 0.00000 - 64 Torsion 4 5 1 7 115.09591 -0.00000 - 65 Torsion 4 6 1 5 -34.58922 0.00000 - 66 Torsion 4 6 1 7 -123.05053 -0.00000 - 67 Torsion 4 6 2 7 -83.40215 -0.00000 - 68 Torsion 5 1 2 6 -54.53525 0.00000 - 69 Torsion 5 1 2 7 66.20041 0.00000 - 70 Torsion 5 1 4 6 120.73921 -0.00000 - 71 Torsion 5 1 6 8 -135.75144 0.00000 - 72 Torsion 5 4 1 6 -120.73921 0.00000 - 73 Torsion 5 4 1 7 -66.20221 -0.00000 - 74 Torsion 5 4 6 8 -108.56604 0.00000 - 75 Torsion 6 1 2 7 120.73566 -0.00000 - 76 Torsion 6 2 1 7 -120.73566 0.00000 - 77 Torsion 6 4 1 7 54.53700 -0.00000 - 78 Torsion 7 1 6 8 135.78725 -0.00000 - 79 Torsion 7 2 6 8 108.57254 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91977 -0.00001 + 2 Stretch 1 4 1.92229 -0.00000 + 3 Stretch 1 5 2.89573 0.00001 + 4 Stretch 1 6 2.60367 -0.00002 + 5 Stretch 1 7 2.89318 -0.00001 + 6 Stretch 2 6 1.90268 -0.00004 + 7 Stretch 2 7 1.86656 0.00001 + 8 Stretch 3 8 0.77552 0.00028 + 9 Stretch 4 5 1.86612 0.00001 + 10 Stretch 4 6 1.90242 -0.00001 + 11 Stretch 6 8 2.14543 -0.00004 + 12 Bend 1 2 6 85.86610 0.00001 + 13 Bend 1 2 7 99.64681 -0.00001 + 14 Bend 1 4 5 99.69049 -0.00000 + 15 Bend 1 4 6 85.80265 -0.00001 + 16 Bend 1 5 4 40.87146 -0.00000 + 17 Bend 1 6 8 162.25140 -0.00001 + 18 Bend 1 6 2 47.34225 0.00000 + 19 Bend 1 6 4 47.41901 0.00000 + 20 Bend 1 7 2 40.85646 0.00000 + 21 Bend 2 1 4 91.16319 -0.00001 + 22 Bend 2 1 5 100.47316 -0.00000 + 23 Bend 2 1 6 46.79165 -0.00002 + 24 Bend 2 1 7 39.49673 0.00001 + 25 Bend 2 6 8 142.82443 -0.00000 + 26 Bend 2 6 4 92.30490 0.00001 + 27 Bend 3 8 6 79.53087 -0.00003 + 28 Bend 4 1 5 39.43805 0.00000 + 29 Bend 4 1 6 46.77834 0.00000 + 30 Bend 4 1 7 100.37244 -0.00001 + 31 Bend 4 6 8 124.70027 -0.00001 + 32 Bend 5 1 6 73.38620 0.00001 + 33 Bend 5 1 7 83.68167 -0.00001 + 34 Bend 5 4 6 121.89311 0.00000 + 35 Bend 6 1 7 73.36645 -0.00001 + 36 Bend 6 2 7 121.70378 -0.00000 + 37 Torsion 1 2 6 8 158.15989 -0.00001 + 38 Torsion 1 2 6 4 -16.68455 0.00000 + 39 Torsion 1 4 6 8 -159.54972 0.00001 + 40 Torsion 1 4 6 2 16.66340 -0.00000 + 41 Torsion 1 5 4 6 91.07766 -0.00001 + 42 Torsion 1 6 8 3 126.07541 -0.00001 + 43 Torsion 1 6 2 7 98.79126 -0.00000 + 44 Torsion 1 6 4 5 -98.80779 0.00001 + 45 Torsion 1 7 2 6 -91.09150 -0.00001 + 46 Torsion 2 1 4 5 105.16049 0.00001 + 47 Torsion 2 1 4 6 -16.50057 0.00001 + 48 Torsion 2 1 5 4 -78.91626 0.00001 + 49 Torsion 2 1 6 8 -132.48809 0.00001 + 50 Torsion 2 1 6 4 157.07047 0.00000 + 51 Torsion 2 6 8 3 9.90353 0.00001 + 52 Torsion 2 6 1 4 -157.07047 -0.00000 + 53 Torsion 2 6 1 5 -122.71992 -0.00000 + 54 Torsion 2 6 1 7 -34.48048 -0.00001 + 55 Torsion 2 6 4 5 -82.14439 0.00000 + 56 Torsion 2 7 1 4 79.06934 -0.00001 + 57 Torsion 2 7 1 5 114.95313 -0.00000 + 58 Torsion 2 7 1 6 40.44790 -0.00001 + 59 Torsion 3 8 6 4 -176.36633 -0.00001 + 60 Torsion 4 1 2 6 16.49687 -0.00000 + 61 Torsion 4 1 2 7 -104.98111 0.00000 + 62 Torsion 4 1 6 8 70.44145 0.00001 + 63 Torsion 4 5 1 6 -40.33653 0.00000 + 64 Torsion 4 5 1 7 -114.82050 0.00001 + 65 Torsion 4 6 1 5 34.35054 0.00000 + 66 Torsion 4 6 1 7 122.58999 -0.00001 + 67 Torsion 4 6 2 7 82.10671 -0.00000 + 68 Torsion 5 1 2 6 55.07073 0.00000 + 69 Torsion 5 1 2 7 -66.40724 0.00000 + 70 Torsion 5 1 4 6 -121.66106 -0.00000 + 71 Torsion 5 1 6 8 104.79199 0.00001 + 72 Torsion 5 4 1 6 121.66106 0.00000 + 73 Torsion 5 4 1 7 66.50593 0.00000 + 74 Torsion 5 4 6 8 101.64250 0.00002 + 75 Torsion 6 1 2 7 -121.47798 0.00000 + 76 Torsion 6 2 1 7 121.47798 -0.00000 + 77 Torsion 6 4 1 7 -55.15513 -0.00000 + 78 Torsion 7 1 6 8 -166.96856 0.00000 + 79 Torsion 7 2 6 8 -103.04884 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 142.5 - Time prior to 1st pass: 142.5 + Time after variat. SCF: 105.9 + Time prior to 1st pass: 105.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343185616 -5.19D+01 6.01D-05 1.05D-06 106.5 + 4.46D-05 1.28D-06 + d= 0,ls=0.0,diis 2 -31.9343196820 -1.12D-06 3.64D-05 6.09D-08 107.0 + 6.21D-06 3.72D-08 + d= 0,ls=0.0,diis 3 -31.9343196736 8.37D-09 1.87D-05 5.51D-08 107.5 + 3.91D-06 3.68D-08 + d= 0,ls=0.0,diis 4 -31.9343197538 -8.02D-08 4.12D-06 2.35D-09 108.0 + 7.54D-07 1.13D-09 + d= 0,ls=0.0,diis 5 -31.9343197578 -3.96D-09 1.06D-06 1.48D-10 108.4 + 1.67D-07 8.77D-11 - Total DFT energy = -31.934165948194 - One electron energy = -78.889919171134 - Coulomb energy = 35.356485984110 - Exchange-Corr. energy = -8.392500018305 - Nuclear repulsion energy = 19.991767257135 + Total DFT energy = -31.934319757777 + One electron energy = -78.902440642593 + Coulomb energy = 35.361804503220 + Exchange-Corr. energy = -8.392555599339 + Nuclear repulsion energy = 19.998871980935 - Numeric. integr. density = 14.999995065485 + Numeric. integr. density = 14.999994963178 - Total iterative time = 2.8s + Total iterative time = 2.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-7.2D-08 hess= 4.9D-08 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-2.6D-06 hess= 6.1D-07 energy= -31.934320 mode=accept + new step= 1.00 predicted energy= -31.934320 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 20 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01007094 -0.94300739 1.43238934 - 2 h 1.0000 -1.37296967 0.02407017 0.52579532 - 3 h 1.0000 -0.02889761 3.13491603 -1.03008515 - 4 h 1.0000 1.37301612 0.05175061 0.52541191 - 5 li 3.0000 1.94849617 -1.21771229 -0.71249289 - 6 li 3.0000 -0.01267392 1.28742659 0.09144491 - 7 li 3.0000 -1.92299421 -1.25682282 -0.71197270 - 8 h 1.0000 -0.03457100 3.40644175 -0.30438572 - + 1 li 3.0000 0.10373241 0.93812070 1.42244190 + 2 h 1.0000 -1.36338163 0.14653357 0.46688678 + 3 h 1.0000 -0.82497606 -3.17486570 -0.63919020 + 4 h 1.0000 1.35957318 -0.20478263 0.52202130 + 5 li 3.0000 2.10540370 1.02181061 -0.66803099 + 6 li 3.0000 -0.15244418 -1.26227766 0.05587034 + 7 li 3.0000 -1.72261411 1.51752768 -0.74763115 + 8 h 1.0000 -0.06772033 -3.31804465 -0.54991870 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9917672571 + Effective nuclear repulsion energy (a.u.) 19.9988719809 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0099679470 0.4286480688 0.0280479578 - - + 0.1997980771 0.1783609831 -0.0231500938 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165948194 + Total DFT energy = -31.934319757777 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -4679,20 +5359,1824 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019031 -1.782026 2.706823 0.000001 -0.000005 0.000015 - 2 h -2.594536 0.045486 0.993609 -0.000003 -0.000009 -0.000003 - 3 h -0.054609 5.924132 -1.946579 0.000001 -0.000009 -0.000024 - 4 h 2.594624 0.097794 0.992885 0.000004 -0.000010 -0.000003 - 5 li 3.682124 -2.301143 -1.346416 0.000001 0.000003 0.000003 - 6 li -0.023950 2.432883 0.172806 -0.000003 0.000022 -0.000012 - 7 li -3.633932 -2.375051 -1.345433 -0.000002 0.000001 0.000002 - 8 h -0.065330 6.437242 -0.575206 0.000001 0.000008 0.000022 - - no constraints, skipping 0.0000000000000000 + 1 li 0.196026 1.772791 2.688025 -0.000012 -0.000005 0.000048 + 2 h -2.576418 0.276908 0.882288 -0.000032 -0.000104 -0.000017 + 3 h -1.558979 -5.999626 -1.207894 -0.000467 0.000149 -0.000032 + 4 h 2.569221 -0.386983 0.986477 0.000061 0.000003 -0.000055 + 5 li 3.978636 1.930942 -1.262396 -0.000025 -0.000022 0.000045 + 6 li -0.288078 -2.385359 0.105580 0.000023 0.000077 -0.000092 + 7 li -3.255269 2.867711 -1.412818 0.000015 0.000015 -0.000006 + 8 h -0.127973 -6.270195 -1.039196 0.000437 -0.000114 0.000110 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -31.93416595 -2.3D-08 0.00002 0.00000 0.00089 0.00256 148.0 +@ 20 -31.93431976 -2.0D-06 0.00049 0.00006 0.00523 0.01332 109.8 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92149 0.00002 + 2 Stretch 1 4 1.92201 0.00000 + 3 Stretch 1 5 2.89547 -0.00001 + 4 Stretch 1 6 2.60286 -0.00001 + 5 Stretch 1 7 2.89490 0.00001 + 6 Stretch 2 6 1.90264 -0.00004 + 7 Stretch 2 7 1.86647 0.00001 + 8 Stretch 3 8 0.77583 0.00049 + 9 Stretch 4 5 1.86468 -0.00003 + 10 Stretch 4 6 1.90310 0.00001 + 11 Stretch 6 8 2.14484 -0.00006 + 12 Bend 1 2 6 85.78609 -0.00000 + 13 Bend 1 2 7 99.66824 -0.00001 + 14 Bend 1 4 5 99.73992 0.00001 + 15 Bend 1 4 6 85.75889 -0.00001 + 16 Bend 1 5 4 40.86128 0.00000 + 17 Bend 1 6 8 162.68241 -0.00001 + 18 Bend 1 6 2 47.41087 0.00002 + 19 Bend 1 6 4 47.42558 0.00001 + 20 Bend 1 7 2 40.86820 0.00001 + 21 Bend 2 1 4 91.20015 -0.00001 + 22 Bend 2 1 5 100.41074 -0.00000 + 23 Bend 2 1 6 46.80304 -0.00001 + 24 Bend 2 1 7 39.46355 0.00000 + 25 Bend 2 6 8 142.73597 -0.00001 + 26 Bend 2 6 4 92.36711 0.00002 + 27 Bend 3 8 6 79.45880 -0.00005 + 28 Bend 4 1 5 39.39880 -0.00001 + 29 Bend 4 1 6 46.81553 0.00001 + 30 Bend 4 1 7 100.37292 -0.00001 + 31 Bend 4 6 8 124.77753 -0.00001 + 32 Bend 5 1 6 73.34643 -0.00000 + 33 Bend 5 1 7 83.63523 -0.00000 + 34 Bend 5 4 6 121.80173 0.00000 + 35 Bend 6 1 7 73.35375 -0.00001 + 36 Bend 6 2 7 121.72313 -0.00000 + 37 Torsion 1 2 6 8 158.97071 -0.00001 + 38 Torsion 1 2 6 4 -16.71999 -0.00000 + 39 Torsion 1 4 6 8 -160.10877 0.00001 + 40 Torsion 1 4 6 2 16.71593 0.00001 + 41 Torsion 1 5 4 6 91.03969 -0.00001 + 42 Torsion 1 6 8 3 126.75417 -0.00001 + 43 Torsion 1 6 2 7 98.76775 -0.00001 + 44 Torsion 1 6 4 5 -98.83699 0.00000 + 45 Torsion 1 7 2 6 -91.01315 0.00001 + 46 Torsion 2 1 4 5 105.02600 0.00000 + 47 Torsion 2 1 4 6 -16.53645 0.00000 + 48 Torsion 2 1 5 4 -79.03949 0.00001 + 49 Torsion 2 1 6 8 -133.11948 0.00001 + 50 Torsion 2 1 6 4 157.02409 -0.00000 + 51 Torsion 2 6 8 3 9.31938 0.00000 + 52 Torsion 2 6 1 4 -157.02409 0.00000 + 53 Torsion 2 6 1 5 -122.65658 -0.00001 + 54 Torsion 2 6 1 7 -34.45223 -0.00000 + 55 Torsion 2 6 4 5 -82.12106 0.00001 + 56 Torsion 2 7 1 4 79.11496 0.00000 + 57 Torsion 2 7 1 5 114.93335 -0.00001 + 58 Torsion 2 7 1 6 40.45627 -0.00001 + 59 Torsion 3 8 6 4 -175.92498 -0.00000 + 60 Torsion 4 1 2 6 16.53993 0.00000 + 61 Torsion 4 1 2 7 -104.94569 0.00001 + 62 Torsion 4 1 6 8 69.85643 0.00001 + 63 Torsion 4 5 1 6 -40.42795 -0.00001 + 64 Torsion 4 5 1 7 -114.91292 0.00001 + 65 Torsion 4 6 1 5 34.36751 -0.00001 + 66 Torsion 4 6 1 7 122.57186 -0.00000 + 67 Torsion 4 6 2 7 82.04776 -0.00001 + 68 Torsion 5 1 2 6 55.09547 -0.00001 + 69 Torsion 5 1 2 7 -66.39015 -0.00001 + 70 Torsion 5 1 4 6 -121.56245 0.00000 + 71 Torsion 5 1 6 8 104.22394 0.00000 + 72 Torsion 5 4 1 6 121.56245 -0.00000 + 73 Torsion 5 4 1 7 66.39600 0.00000 + 74 Torsion 5 4 6 8 101.05424 0.00001 + 75 Torsion 6 1 2 7 -121.48562 0.00000 + 76 Torsion 6 2 1 7 121.48562 -0.00000 + 77 Torsion 6 4 1 7 -55.16645 0.00000 + 78 Torsion 7 1 6 8 -167.57171 0.00001 + 79 Torsion 7 2 6 8 -102.26154 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 109.9 + Time prior to 1st pass: 109.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343195628 -5.19D+01 8.65D-05 3.48D-06 110.5 + 5.37D-05 3.72D-06 + d= 0,ls=0.0,diis 2 -31.9343218426 -2.28D-06 3.78D-05 7.27D-08 111.0 + 6.98D-06 4.44D-08 + d= 0,ls=0.0,diis 3 -31.9343218199 2.27D-08 2.06D-05 7.34D-08 111.4 + 4.13D-06 4.70D-08 + d= 0,ls=0.0,diis 4 -31.9343219259 -1.06D-07 5.26D-06 3.31D-09 111.9 + 7.99D-07 1.26D-09 + d= 0,ls=0.0,diis 5 -31.9343219318 -5.87D-09 1.35D-06 2.11D-10 112.4 + 1.94D-07 8.91D-11 + + + Total DFT energy = -31.934321931802 + One electron energy = -78.904854963575 + Coulomb energy = 35.362805672341 + Exchange-Corr. energy = -8.392558093792 + Nuclear repulsion energy = 20.000285453224 + + Numeric. integr. density = 14.999996031552 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.9D-06 hess= 7.3D-07 energy= -31.934322 mode=accept + new step= 1.00 predicted energy= -31.934322 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 21 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10418279 0.94090874 1.42253588 + 2 h 1.0000 -1.36424546 0.14656901 0.46756107 + 3 h 1.0000 -0.82637997 -3.17444470 -0.63361071 + 4 h 1.0000 1.36094373 -0.20360046 0.52588626 + 5 li 3.0000 2.10396837 1.01702958 -0.66952069 + 6 li 3.0000 -0.15168260 -1.26302245 0.06324194 + 7 li 3.0000 -1.72280091 1.51393350 -0.75107819 + 8 h 1.0000 -0.06641299 -3.31335130 -0.56256625 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.0002854532 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1982478913 0.1544296717 -0.0135925341 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934321931802 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.196877 1.778060 2.688203 0.000036 -0.000031 0.000073 + 2 h -2.578050 0.276975 0.883562 -0.000112 -0.000100 -0.000073 + 3 h -1.561632 -5.998831 -1.197351 -0.000464 0.000141 -0.000023 + 4 h 2.571811 -0.384749 0.993781 0.000145 0.000069 -0.000092 + 5 li 3.975924 1.921907 -1.265211 -0.000070 -0.000082 0.000085 + 6 li -0.286639 -2.386766 0.119510 0.000030 0.000091 -0.000047 + 7 li -3.255622 2.860919 -1.419332 0.000001 0.000021 -0.000011 + 8 h -0.125502 -6.261326 -1.063096 0.000434 -0.000110 0.000088 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 21 -31.93432193 -2.2D-06 0.00048 0.00006 0.00724 0.02391 113.8 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92334 0.00004 + 2 Stretch 1 4 1.92180 0.00001 + 3 Stretch 1 5 2.89511 -0.00004 + 4 Stretch 1 6 2.60201 -0.00001 + 5 Stretch 1 7 2.89669 0.00004 + 6 Stretch 2 6 1.90282 -0.00003 + 7 Stretch 2 7 1.86637 0.00000 + 8 Stretch 3 8 0.77582 0.00048 + 9 Stretch 4 5 1.86307 -0.00008 + 10 Stretch 4 6 1.90380 0.00002 + 11 Stretch 6 8 2.14540 -0.00005 + 12 Bend 1 2 6 85.69455 -0.00002 + 13 Bend 1 2 7 99.68885 -0.00000 + 14 Bend 1 4 5 99.78728 0.00001 + 15 Bend 1 4 6 85.71045 -0.00002 + 16 Bend 1 5 4 40.85522 0.00001 + 17 Bend 1 6 8 163.32542 -0.00001 + 18 Bend 1 6 2 47.48397 0.00003 + 19 Bend 1 6 4 47.43540 0.00001 + 20 Bend 1 7 2 40.88228 0.00001 + 21 Bend 2 1 4 91.24104 0.00000 + 22 Bend 2 1 5 100.33689 -0.00001 + 23 Bend 2 1 6 46.82149 -0.00001 + 24 Bend 2 1 7 39.42887 -0.00001 + 25 Bend 2 6 8 142.68077 -0.00002 + 26 Bend 2 6 4 92.43242 0.00003 + 27 Bend 3 8 6 79.43607 -0.00005 + 28 Bend 4 1 5 39.35750 -0.00003 + 29 Bend 4 1 6 46.85415 0.00001 + 30 Bend 4 1 7 100.37924 -0.00001 + 31 Bend 4 6 8 124.82864 -0.00001 + 32 Bend 5 1 6 73.30346 -0.00001 + 33 Bend 5 1 7 83.58238 0.00001 + 34 Bend 5 4 6 121.70443 -0.00000 + 35 Bend 6 1 7 73.35369 -0.00002 + 36 Bend 6 2 7 121.76327 0.00000 + 37 Torsion 1 2 6 8 160.22414 -0.00000 + 38 Torsion 1 2 6 4 -16.77056 -0.00001 + 39 Torsion 1 4 6 8 -160.99688 0.00001 + 40 Torsion 1 4 6 2 16.78399 0.00001 + 41 Torsion 1 5 4 6 90.99369 -0.00002 + 42 Torsion 1 6 8 3 126.58845 -0.00001 + 43 Torsion 1 6 2 7 98.73653 -0.00001 + 44 Torsion 1 6 4 5 -98.86089 -0.00000 + 45 Torsion 1 7 2 6 -90.92432 0.00002 + 46 Torsion 2 1 4 5 104.86865 -0.00001 + 47 Torsion 2 1 4 6 -16.58835 -0.00000 + 48 Torsion 2 1 5 4 -79.18306 -0.00000 + 49 Torsion 2 1 6 8 -134.36754 0.00001 + 50 Torsion 2 1 6 4 156.95770 -0.00001 + 51 Torsion 2 6 8 3 6.94746 -0.00000 + 52 Torsion 2 6 1 4 -156.95770 0.00001 + 53 Torsion 2 6 1 5 -122.57159 -0.00001 + 54 Torsion 2 6 1 7 -34.41202 0.00000 + 55 Torsion 2 6 4 5 -82.07689 0.00001 + 56 Torsion 2 7 1 4 79.15897 0.00001 + 57 Torsion 2 7 1 5 114.90393 -0.00002 + 58 Torsion 2 7 1 6 40.45697 -0.00000 + 59 Torsion 3 8 6 4 -176.71119 0.00000 + 60 Torsion 4 1 2 6 16.59748 0.00001 + 61 Torsion 4 1 2 7 -104.91509 0.00001 + 62 Torsion 4 1 6 8 68.67476 0.00001 + 63 Torsion 4 5 1 6 -40.52502 -0.00002 + 64 Torsion 4 5 1 7 -115.02613 0.00000 + 65 Torsion 4 6 1 5 34.38611 -0.00002 + 66 Torsion 4 6 1 7 122.54567 -0.00000 + 67 Torsion 4 6 2 7 81.96597 -0.00002 + 68 Torsion 5 1 2 6 55.13562 -0.00002 + 69 Torsion 5 1 2 7 -66.37695 -0.00001 + 70 Torsion 5 1 4 6 -121.45700 0.00001 + 71 Torsion 5 1 6 8 103.06088 -0.00000 + 72 Torsion 5 4 1 6 121.45700 -0.00001 + 73 Torsion 5 4 1 7 66.26488 0.00000 + 74 Torsion 5 4 6 8 100.14223 0.00001 + 75 Torsion 6 1 2 7 -121.51256 0.00000 + 76 Torsion 6 2 1 7 121.51256 -0.00000 + 77 Torsion 6 4 1 7 -55.19212 0.00001 + 78 Torsion 7 1 6 8 -168.77956 0.00001 + 79 Torsion 7 2 6 8 -101.03932 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 113.9 + Time prior to 1st pass: 113.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343188513 -5.19D+01 1.18D-04 9.61D-06 114.5 + 6.04D-05 9.77D-06 + d= 0,ls=0.0,diis 2 -31.9343237196 -4.87D-06 3.07D-05 6.14D-08 114.9 + 6.50D-06 3.90D-08 + d= 0,ls=0.0,diis 3 -31.9343237014 1.83D-08 1.94D-05 5.79D-08 115.4 + 3.50D-06 3.21D-08 + d= 0,ls=0.0,diis 4 -31.9343237881 -8.67D-08 5.96D-06 4.19D-09 115.9 + 7.48D-07 1.48D-09 + d= 0,ls=0.0,diis 5 -31.9343237960 -7.98D-09 1.16D-06 1.63D-10 116.4 + 1.75D-07 5.20D-11 + + + Total DFT energy = -31.934323796044 + One electron energy = -78.903153724224 + Coulomb energy = 35.361854179371 + Exchange-Corr. energy = -8.392616290691 + Nuclear repulsion energy = 19.999592039500 + + Numeric. integr. density = 14.999996743650 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.7D-06 hess= 8.3D-07 energy= -31.934324 mode=accept + new step= 1.00 predicted energy= -31.934324 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 22 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10386989 0.94329489 1.42267328 + 2 h 1.0000 -1.36500598 0.14749864 0.46719738 + 3 h 1.0000 -0.82834580 -3.17941233 -0.61903259 + 4 h 1.0000 1.36157374 -0.20276882 0.52942780 + 5 li 3.0000 2.10329551 1.01353076 -0.66951409 + 6 li 3.0000 -0.15137211 -1.26329198 0.06869970 + 7 li 3.0000 -1.72206452 1.51248214 -0.75442481 + 8 h 1.0000 -0.06437777 -3.30731139 -0.58257739 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9995920395 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1984789042 0.1437203817 -0.0050692950 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934323796044 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.196286 1.782569 2.688463 0.000065 -0.000050 0.000091 + 2 h -2.579487 0.278732 0.882875 -0.000168 -0.000086 -0.000114 + 3 h -1.565347 -6.008218 -1.169802 -0.000238 0.000065 0.000005 + 4 h 2.573001 -0.383178 1.000473 0.000204 0.000112 -0.000117 + 5 li 3.974652 1.915295 -1.265198 -0.000103 -0.000125 0.000111 + 6 li -0.286052 -2.387276 0.129824 0.000046 0.000122 -0.000003 + 7 li -3.254230 2.858177 -1.425656 -0.000010 0.000029 -0.000013 + 8 h -0.121656 -6.249912 -1.100912 0.000203 -0.000067 0.000040 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 22 -31.93432380 -1.9D-06 0.00024 0.00004 0.01063 0.03781 117.7 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92453 0.00006 + 2 Stretch 1 4 1.92176 0.00001 + 3 Stretch 1 5 2.89480 -0.00005 + 4 Stretch 1 6 2.60143 -0.00001 + 5 Stretch 1 7 2.89789 0.00005 + 6 Stretch 2 6 1.90317 -0.00001 + 7 Stretch 2 7 1.86629 0.00000 + 8 Stretch 3 8 0.77546 0.00024 + 9 Stretch 4 5 1.86199 -0.00011 + 10 Stretch 4 6 1.90420 0.00003 + 11 Stretch 6 8 2.14703 -0.00001 + 12 Bend 1 2 6 85.62790 -0.00003 + 13 Bend 1 2 7 99.70466 0.00000 + 14 Bend 1 4 5 99.81298 0.00002 + 15 Bend 1 4 6 85.67663 -0.00003 + 16 Bend 1 5 4 40.85549 0.00002 + 17 Bend 1 6 8 164.03487 -0.00001 + 18 Bend 1 6 2 47.53126 0.00004 + 19 Bend 1 6 4 47.44528 0.00001 + 20 Bend 1 7 2 40.89017 0.00001 + 21 Bend 2 1 4 91.26892 0.00001 + 22 Bend 2 1 5 100.27528 -0.00001 + 23 Bend 2 1 6 46.84084 -0.00001 + 24 Bend 2 1 7 39.40517 -0.00001 + 25 Bend 2 6 8 142.66222 -0.00003 + 26 Bend 2 6 4 92.47326 0.00004 + 27 Bend 3 8 6 79.47421 -0.00002 + 28 Bend 4 1 5 39.33153 -0.00004 + 29 Bend 4 1 6 46.87809 0.00002 + 30 Bend 4 1 7 100.38751 -0.00000 + 31 Bend 4 6 8 124.84915 -0.00001 + 32 Bend 5 1 6 73.27263 -0.00002 + 33 Bend 5 1 7 83.53840 0.00001 + 34 Bend 5 4 6 121.63545 -0.00001 + 35 Bend 6 1 7 73.36729 -0.00002 + 36 Bend 6 2 7 121.81063 0.00000 + 37 Torsion 1 2 6 8 161.63490 -0.00000 + 38 Torsion 1 2 6 4 -16.82004 -0.00001 + 39 Torsion 1 4 6 8 -162.01429 0.00001 + 40 Torsion 1 4 6 2 16.84388 0.00002 + 41 Torsion 1 5 4 6 90.95676 -0.00002 + 42 Torsion 1 6 8 3 125.45480 -0.00000 + 43 Torsion 1 6 2 7 98.71500 -0.00001 + 44 Torsion 1 6 4 5 -98.86899 -0.00000 + 45 Torsion 1 7 2 6 -90.86339 0.00003 + 46 Torsion 2 1 4 5 104.74251 -0.00001 + 47 Torsion 2 1 4 6 -16.63963 -0.00001 + 48 Torsion 2 1 5 4 -79.29634 -0.00001 + 49 Torsion 2 1 6 8 -135.99212 0.00000 + 50 Torsion 2 1 6 4 156.89247 -0.00001 + 51 Torsion 2 6 8 3 3.12346 -0.00001 + 52 Torsion 2 6 1 4 -156.89247 0.00001 + 53 Torsion 2 6 1 5 -122.49040 -0.00001 + 54 Torsion 2 6 1 7 -34.37352 0.00001 + 55 Torsion 2 6 4 5 -82.02511 0.00001 + 56 Torsion 2 7 1 4 79.18394 0.00001 + 57 Torsion 2 7 1 5 114.87564 -0.00002 + 58 Torsion 2 7 1 6 40.44907 -0.00000 + 59 Torsion 3 8 6 4 -178.75760 0.00000 + 60 Torsion 4 1 2 6 16.65007 0.00001 + 61 Torsion 4 1 2 7 -104.90055 0.00001 + 62 Torsion 4 1 6 8 67.11541 0.00001 + 63 Torsion 4 5 1 6 -40.59127 -0.00002 + 64 Torsion 4 5 1 7 -115.11997 -0.00000 + 65 Torsion 4 6 1 5 34.40207 -0.00002 + 66 Torsion 4 6 1 7 122.51895 -0.00000 + 67 Torsion 4 6 2 7 81.89496 -0.00002 + 68 Torsion 5 1 2 6 55.18062 -0.00002 + 69 Torsion 5 1 2 7 -66.37000 -0.00002 + 70 Torsion 5 1 4 6 -121.38214 0.00001 + 71 Torsion 5 1 6 8 101.51749 -0.00001 + 72 Torsion 5 4 1 6 121.38214 -0.00001 + 73 Torsion 5 4 1 7 66.15745 -0.00000 + 74 Torsion 5 4 6 8 99.11671 0.00001 + 75 Torsion 6 1 2 7 -121.55062 0.00000 + 76 Torsion 6 2 1 7 121.55062 -0.00000 + 77 Torsion 6 4 1 7 -55.22469 0.00001 + 78 Torsion 7 1 6 8 -170.36564 0.00001 + 79 Torsion 7 2 6 8 -99.65011 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 117.8 + Time prior to 1st pass: 117.8 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343225405 -5.19D+01 7.51D-05 4.67D-06 118.4 + 3.71D-05 4.73D-06 + d= 0,ls=0.0,diis 2 -31.9343248143 -2.27D-06 1.53D-05 1.64D-08 118.8 + 3.55D-06 1.09D-08 + d= 0,ls=0.0,diis 3 -31.9343248151 -7.87D-10 1.05D-05 1.11D-08 119.4 + 1.72D-06 4.87D-09 + d= 0,ls=0.0,diis 4 -31.9343248314 -1.63D-08 3.53D-06 1.72D-09 119.9 + 4.75D-07 6.03D-10 + d= 0,ls=0.0,diis 5 -31.9343248348 -3.44D-09 4.13D-07 3.26D-11 120.4 + 8.51D-08 1.68D-11 + + + Total DFT energy = -31.934324834813 + One electron energy = -78.899719636775 + Coulomb energy = 35.360172753795 + Exchange-Corr. energy = -8.392681894619 + Nuclear repulsion energy = 19.997903942786 + + Numeric. integr. density = 14.999997006224 + + Total iterative time = 2.6s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.4D-06 hess= 4.1D-07 energy= -31.934325 mode=accept + new step= 1.00 predicted energy= -31.934325 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 23 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10341120 0.94474994 1.42266633 + 2 h 1.0000 -1.36511517 0.14861454 0.46697721 + 3 h 1.0000 -0.82920802 -3.18461736 -0.60825361 + 4 h 1.0000 1.36134003 -0.20245070 0.53134151 + 5 li 3.0000 2.10338947 1.01230906 -0.66905259 + 6 li 3.0000 -0.15148947 -1.26325700 0.07106413 + 7 li 3.0000 -1.72129170 1.51238927 -0.75620499 + 8 h 1.0000 -0.06346338 -3.30371582 -0.59608869 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9979039428 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1995776825 0.1443834600 -0.0011431840 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934324834813 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.195419 1.785319 2.688450 0.000067 -0.000056 0.000093 + 2 h -2.579694 0.280841 0.882459 -0.000171 -0.000072 -0.000120 + 3 h -1.566976 -6.018054 -1.149433 0.000024 -0.000011 0.000012 + 4 h 2.572560 -0.382576 1.004090 0.000205 0.000113 -0.000113 + 5 li 3.974830 1.912987 -1.264326 -0.000106 -0.000127 0.000108 + 6 li -0.286274 -2.387210 0.134292 0.000059 0.000146 0.000016 + 7 li -3.252770 2.858001 -1.429020 -0.000013 0.000032 -0.000013 + 8 h -0.119928 -6.243118 -1.126444 -0.000065 -0.000025 0.000017 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 23 -31.93432483 -1.0D-06 0.00011 0.00002 0.00731 0.02552 121.7 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92451 0.00006 + 2 Stretch 1 4 1.92170 0.00001 + 3 Stretch 1 5 2.89478 -0.00005 + 4 Stretch 1 6 2.60136 -0.00001 + 5 Stretch 1 7 2.89814 0.00006 + 6 Stretch 2 6 1.90342 -0.00001 + 7 Stretch 2 7 1.86626 0.00000 + 8 Stretch 3 8 0.77505 -0.00003 + 9 Stretch 4 5 1.86205 -0.00011 + 10 Stretch 4 6 1.90416 0.00003 + 11 Stretch 6 8 2.14856 0.00002 + 12 Bend 1 2 6 85.61888 -0.00003 + 13 Bend 1 2 7 99.71837 0.00000 + 14 Bend 1 4 5 99.81226 0.00002 + 15 Bend 1 4 6 85.67716 -0.00002 + 16 Bend 1 5 4 40.85424 0.00002 + 17 Bend 1 6 8 164.45101 -0.00001 + 18 Bend 1 6 2 47.53132 0.00003 + 19 Bend 1 6 4 47.44466 0.00001 + 20 Bend 1 7 2 40.88327 0.00001 + 21 Bend 2 1 4 91.27273 0.00001 + 22 Bend 2 1 5 100.25463 -0.00001 + 23 Bend 2 1 6 46.84980 -0.00000 + 24 Bend 2 1 7 39.39836 -0.00002 + 25 Bend 2 6 8 142.66876 -0.00003 + 26 Bend 2 6 4 92.46775 0.00004 + 27 Bend 3 8 6 79.54058 0.00000 + 28 Bend 4 1 5 39.33351 -0.00004 + 29 Bend 4 1 6 46.87818 0.00002 + 30 Bend 4 1 7 100.39044 -0.00000 + 31 Bend 4 6 8 124.86032 -0.00001 + 32 Bend 5 1 6 73.26608 -0.00002 + 33 Bend 5 1 7 83.52164 0.00001 + 34 Bend 5 4 6 121.61598 -0.00001 + 35 Bend 6 1 7 73.37706 -0.00001 + 36 Bend 6 2 7 121.82986 0.00000 + 37 Torsion 1 2 6 8 162.46162 -0.00000 + 38 Torsion 1 2 6 4 -16.83627 -0.00001 + 39 Torsion 1 4 6 8 -162.62079 0.00001 + 40 Torsion 1 4 6 2 16.86033 0.00002 + 41 Torsion 1 5 4 6 90.95338 -0.00002 + 42 Torsion 1 6 8 3 124.53221 -0.00001 + 43 Torsion 1 6 2 7 98.72592 -0.00001 + 44 Torsion 1 6 4 5 -98.86809 -0.00000 + 45 Torsion 1 7 2 6 -90.86466 0.00003 + 46 Torsion 2 1 4 5 104.70399 -0.00002 + 47 Torsion 2 1 4 6 -16.65846 -0.00001 + 48 Torsion 2 1 5 4 -79.32971 -0.00001 + 49 Torsion 2 1 6 8 -137.02222 0.00000 + 50 Torsion 2 1 6 4 156.86921 -0.00001 + 51 Torsion 2 6 8 3 0.55213 -0.00001 + 52 Torsion 2 6 1 4 -156.86921 0.00001 + 53 Torsion 2 6 1 5 -122.45592 -0.00001 + 54 Torsion 2 6 1 7 -34.35815 0.00001 + 55 Torsion 2 6 4 5 -82.00776 0.00001 + 56 Torsion 2 7 1 4 79.18355 0.00001 + 57 Torsion 2 7 1 5 114.86821 -0.00002 + 58 Torsion 2 7 1 6 40.44415 0.00000 + 59 Torsion 3 8 6 4 179.69725 0.00000 + 60 Torsion 4 1 2 6 16.66642 0.00001 + 61 Torsion 4 1 2 7 -104.90253 0.00001 + 62 Torsion 4 1 6 8 66.10857 0.00001 + 63 Torsion 4 5 1 6 -40.60332 -0.00002 + 64 Torsion 4 5 1 7 -115.14715 -0.00001 + 65 Torsion 4 6 1 5 34.41329 -0.00002 + 66 Torsion 4 6 1 7 122.51106 -0.00000 + 67 Torsion 4 6 2 7 81.88965 -0.00002 + 68 Torsion 5 1 2 6 55.20397 -0.00002 + 69 Torsion 5 1 2 7 -66.36498 -0.00002 + 70 Torsion 5 1 4 6 -121.36245 0.00001 + 71 Torsion 5 1 6 8 100.52186 -0.00001 + 72 Torsion 5 4 1 6 121.36245 -0.00001 + 73 Torsion 5 4 1 7 66.12554 -0.00000 + 74 Torsion 5 4 6 8 98.51112 0.00001 + 75 Torsion 6 1 2 7 -121.56895 -0.00000 + 76 Torsion 6 2 1 7 121.56895 0.00000 + 77 Torsion 6 4 1 7 -55.23691 0.00001 + 78 Torsion 7 1 6 8 -171.38037 0.00001 + 79 Torsion 7 2 6 8 -98.81246 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 121.7 + Time prior to 1st pass: 121.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343248227 -5.19D+01 5.07D-05 2.04D-06 122.3 + 2.79D-05 2.09D-06 + d= 0,ls=0.0,diis 2 -31.9343258602 -1.04D-06 1.81D-05 1.39D-08 122.8 + 3.53D-06 8.79D-09 + d= 0,ls=0.0,diis 3 -31.9343258526 7.62D-09 1.16D-05 1.56D-08 123.3 + 2.19D-06 9.11D-09 + d= 0,ls=0.0,diis 4 -31.9343258771 -2.45D-08 2.30D-06 8.63D-10 123.8 + 4.82D-07 4.83D-10 + d= 0,ls=0.0,diis 5 -31.9343258785 -1.42D-09 3.92D-07 4.74D-11 124.3 + 1.02D-07 3.42D-11 + + + Total DFT energy = -31.934325878507 + One electron energy = -78.896717623761 + Coulomb energy = 35.358764806557 + Exchange-Corr. energy = -8.392740280426 + Nuclear repulsion energy = 19.996367219123 + + Numeric. integr. density = 14.999997275776 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.3D-06 hess= 2.8D-07 energy= -31.934326 mode=accept + new step= 1.00 predicted energy= -31.934326 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 24 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10308510 0.94639697 1.42242742 + 2 h 1.0000 -1.36470446 0.14966824 0.46754926 + 3 h 1.0000 -0.82967439 -3.18822245 -0.60192884 + 4 h 1.0000 1.36080271 -0.20216217 0.53310352 + 5 li 3.0000 2.10369110 1.01151530 -0.66905716 + 6 li 3.0000 -0.15150266 -1.26345414 0.07337152 + 7 li 3.0000 -1.72084169 1.51155693 -0.75765687 + 8 h 1.0000 -0.06328275 -3.30127676 -0.60535956 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9963672191 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2011361354 0.1437174998 0.0011699598 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934325878507 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.194803 1.788431 2.687998 0.000057 -0.000057 0.000085 + 2 h -2.578917 0.282832 0.883540 -0.000145 -0.000053 -0.000107 + 3 h -1.567857 -6.024867 -1.137481 0.000250 -0.000072 0.000005 + 4 h 2.571544 -0.382031 1.007420 0.000170 0.000096 -0.000088 + 5 li 3.975400 1.911487 -1.264335 -0.000093 -0.000106 0.000087 + 6 li -0.286299 -2.387582 0.138652 0.000072 0.000154 0.000021 + 7 li -3.251919 2.856428 -1.431764 -0.000014 0.000031 -0.000013 + 8 h -0.119587 -6.238508 -1.143964 -0.000297 0.000007 0.000011 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 24 -31.93432588 -1.0D-06 0.00026 0.00004 0.00491 0.01751 125.6 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92379 0.00005 + 2 Stretch 1 4 1.92144 0.00001 + 3 Stretch 1 5 2.89499 -0.00005 + 4 Stretch 1 6 2.60158 -0.00001 + 5 Stretch 1 7 2.89808 0.00005 + 6 Stretch 2 6 1.90372 -0.00000 + 7 Stretch 2 7 1.86620 0.00000 + 8 Stretch 3 8 0.77469 -0.00026 + 9 Stretch 4 5 1.86282 -0.00009 + 10 Stretch 4 6 1.90388 0.00002 + 11 Stretch 6 8 2.14969 0.00005 + 12 Bend 1 2 6 85.63946 -0.00003 + 13 Bend 1 2 7 99.74362 0.00001 + 14 Bend 1 4 5 99.80396 0.00001 + 15 Bend 1 4 6 85.70064 -0.00002 + 16 Bend 1 5 4 40.84537 0.00002 + 17 Bend 1 6 8 164.78147 -0.00001 + 18 Bend 1 6 2 47.50452 0.00003 + 19 Bend 1 6 4 47.43322 0.00001 + 20 Bend 1 7 2 40.86204 0.00001 + 21 Bend 2 1 4 91.26769 0.00001 + 22 Bend 2 1 5 100.25215 -0.00001 + 23 Bend 2 1 6 46.85602 -0.00000 + 24 Bend 2 1 7 39.39435 -0.00001 + 25 Bend 2 6 8 142.67357 -0.00002 + 26 Bend 2 6 4 92.43170 0.00003 + 27 Bend 3 8 6 79.61062 0.00002 + 28 Bend 4 1 5 39.35067 -0.00003 + 29 Bend 4 1 6 46.86613 0.00001 + 30 Bend 4 1 7 100.39041 -0.00000 + 31 Bend 4 6 8 124.89469 -0.00001 + 32 Bend 5 1 6 73.26799 -0.00002 + 33 Bend 5 1 7 83.51588 0.00001 + 34 Bend 5 4 6 121.60968 -0.00001 + 35 Bend 6 1 7 73.38007 -0.00001 + 36 Bend 6 2 7 121.82856 0.00001 + 37 Torsion 1 2 6 8 163.08959 -0.00000 + 38 Torsion 1 2 6 4 -16.83079 -0.00001 + 39 Torsion 1 4 6 8 -163.09055 0.00001 + 40 Torsion 1 4 6 2 16.85059 0.00002 + 41 Torsion 1 5 4 6 90.97501 -0.00002 + 42 Torsion 1 6 8 3 124.04920 -0.00001 + 43 Torsion 1 6 2 7 98.76829 -0.00001 + 44 Torsion 1 6 4 5 -98.87257 -0.00000 + 45 Torsion 1 7 2 6 -90.90467 0.00003 + 46 Torsion 2 1 4 5 104.70122 -0.00002 + 47 Torsion 2 1 4 6 -16.65836 -0.00001 + 48 Torsion 2 1 5 4 -79.33177 -0.00001 + 49 Torsion 2 1 6 8 -137.78622 0.00000 + 50 Torsion 2 1 6 4 156.87180 -0.00001 + 51 Torsion 2 6 8 3 -1.16204 -0.00001 + 52 Torsion 2 6 1 4 -156.87180 0.00001 + 53 Torsion 2 6 1 5 -122.44335 -0.00001 + 54 Torsion 2 6 1 7 -34.35326 0.00001 + 55 Torsion 2 6 4 5 -82.02198 0.00001 + 56 Torsion 2 7 1 4 79.17370 0.00001 + 57 Torsion 2 7 1 5 114.87474 -0.00002 + 58 Torsion 2 7 1 6 40.44718 0.00000 + 59 Torsion 3 8 6 4 178.74097 -0.00000 + 60 Torsion 4 1 2 6 16.66120 0.00001 + 61 Torsion 4 1 2 7 -104.91000 0.00001 + 62 Torsion 4 1 6 8 65.34198 0.00001 + 63 Torsion 4 5 1 6 -40.59465 -0.00002 + 64 Torsion 4 5 1 7 -115.14318 -0.00001 + 65 Torsion 4 6 1 5 34.42845 -0.00002 + 66 Torsion 4 6 1 7 122.51854 -0.00000 + 67 Torsion 4 6 2 7 81.93750 -0.00002 + 68 Torsion 5 1 2 6 55.21565 -0.00002 + 69 Torsion 5 1 2 7 -66.35555 -0.00002 + 70 Torsion 5 1 4 6 -121.35959 0.00001 + 71 Torsion 5 1 6 8 99.77043 -0.00001 + 72 Torsion 5 4 1 6 121.35959 -0.00001 + 73 Torsion 5 4 1 7 66.12826 -0.00000 + 74 Torsion 5 4 6 8 98.03688 0.00001 + 75 Torsion 6 1 2 7 -121.57119 -0.00000 + 76 Torsion 6 2 1 7 121.57119 0.00000 + 77 Torsion 6 4 1 7 -55.23133 0.00000 + 78 Torsion 7 1 6 8 -172.13948 0.00001 + 79 Torsion 7 2 6 8 -98.14212 -0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 125.6 + Time prior to 1st pass: 125.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343257332 -5.19D+01 7.41D-05 2.92D-06 126.2 + 4.30D-05 3.13D-06 + d= 0,ls=0.0,diis 2 -31.9343274207 -1.69D-06 3.95D-05 5.52D-08 126.7 + 6.87D-06 3.36D-08 + d= 0,ls=0.0,diis 3 -31.9343273617 5.90D-08 2.44D-05 8.19D-08 127.2 + 4.68D-06 5.12D-08 + d= 0,ls=0.0,diis 4 -31.9343274927 -1.31D-07 3.33D-06 2.07D-09 127.6 + 7.32D-07 1.17D-09 + d= 0,ls=0.0,diis 5 -31.9343274961 -3.38D-09 5.34D-07 1.06D-10 128.1 + 1.67D-07 8.20D-11 + + + Total DFT energy = -31.934327496119 + One electron energy = -78.895414313069 + Coulomb energy = 35.358253942248 + Exchange-Corr. energy = -8.392790193118 + Nuclear repulsion energy = 19.995623067820 + + Numeric. integr. density = 14.999997871541 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.1D-06 hess= 5.1D-07 energy= -31.934327 mode=accept + new step= 1.00 predicted energy= -31.934327 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 25 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10265896 0.94929579 1.42173448 + 2 h 1.0000 -1.36353611 0.15073442 0.46932150 + 3 h 1.0000 -0.83040521 -3.19073541 -0.59583202 + 4 h 1.0000 1.35991526 -0.20173861 0.53617099 + 5 li 3.0000 2.10422037 1.01005373 -0.66973586 + 6 li 3.0000 -0.15104882 -1.26443059 0.07788261 + 7 li 3.0000 -1.72056952 1.50832169 -0.76019499 + 8 h 1.0000 -0.06366197 -3.29747909 -0.61689742 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9956230678 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2042698342 0.1332316526 0.0034426508 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934327496119 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.193997 1.793909 2.686689 0.000032 -0.000056 0.000064 + 2 h -2.576710 0.284847 0.886889 -0.000082 -0.000021 -0.000074 + 3 h -1.569238 -6.029616 -1.125959 0.000422 -0.000113 -0.000012 + 4 h 2.569867 -0.381231 1.013216 0.000087 0.000053 -0.000034 + 5 li 3.976400 1.908725 -1.265617 -0.000058 -0.000056 0.000039 + 6 li -0.285441 -2.389427 0.147177 0.000087 0.000136 0.000016 + 7 li -3.251405 2.850315 -1.436560 -0.000015 0.000025 -0.000014 + 8 h -0.120304 -6.231332 -1.165767 -0.000472 0.000032 0.000014 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 25 -31.93432750 -1.6D-06 0.00043 0.00005 0.00620 0.02178 129.6 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92211 0.00003 + 2 Stretch 1 4 1.92088 0.00000 + 3 Stretch 1 5 2.89555 -0.00003 + 4 Stretch 1 6 2.60209 -0.00001 + 5 Stretch 1 7 2.89784 0.00003 + 6 Stretch 2 6 1.90422 0.00000 + 7 Stretch 2 7 1.86607 0.00001 + 8 Stretch 3 8 0.77442 -0.00043 + 9 Stretch 4 5 1.86458 -0.00005 + 10 Stretch 4 6 1.90325 0.00001 + 11 Stretch 6 8 2.15027 0.00007 + 12 Bend 1 2 6 85.69366 -0.00002 + 13 Bend 1 2 7 99.79779 0.00001 + 14 Bend 1 4 5 99.78777 0.00001 + 15 Bend 1 4 6 85.75478 -0.00001 + 16 Bend 1 5 4 40.82391 0.00001 + 17 Bend 1 6 8 165.30304 -0.00001 + 18 Bend 1 6 2 47.44209 0.00002 + 19 Bend 1 6 4 47.40718 0.00000 + 20 Bend 1 7 2 40.81485 0.00000 + 21 Bend 2 1 4 91.25381 0.00001 + 22 Bend 2 1 5 100.25940 -0.00001 + 23 Bend 2 1 6 46.86426 0.00000 + 24 Bend 2 1 7 39.38737 -0.00001 + 25 Bend 2 6 8 142.65142 -0.00001 + 26 Bend 2 6 4 92.35226 0.00002 + 27 Bend 3 8 6 79.66819 0.00004 + 28 Bend 4 1 5 39.38832 -0.00001 + 29 Bend 4 1 6 46.83804 0.00001 + 30 Bend 4 1 7 100.38578 0.00000 + 31 Bend 4 6 8 124.99179 -0.00001 + 32 Bend 5 1 6 73.27459 -0.00001 + 33 Bend 5 1 7 83.51215 0.00000 + 34 Bend 5 4 6 121.60439 -0.00001 + 35 Bend 6 1 7 73.37616 -0.00000 + 36 Bend 6 2 7 121.80644 0.00000 + 37 Torsion 1 2 6 8 164.03209 -0.00000 + 38 Torsion 1 2 6 4 -16.80514 -0.00001 + 39 Torsion 1 4 6 8 -163.80515 0.00001 + 40 Torsion 1 4 6 2 16.81483 0.00001 + 41 Torsion 1 5 4 6 91.02836 -0.00001 + 42 Torsion 1 6 8 3 123.76000 -0.00001 + 43 Torsion 1 6 2 7 98.86501 -0.00001 + 44 Torsion 1 6 4 5 -98.88654 -0.00000 + 45 Torsion 1 7 2 6 -90.99895 0.00002 + 46 Torsion 2 1 4 5 104.71908 -0.00001 + 47 Torsion 2 1 4 6 -16.64334 -0.00001 + 48 Torsion 2 1 5 4 -79.31549 -0.00001 + 49 Torsion 2 1 6 8 -138.86650 0.00000 + 50 Torsion 2 1 6 4 156.89640 -0.00001 + 51 Torsion 2 6 8 3 -3.23359 -0.00001 + 52 Torsion 2 6 1 4 -156.89640 0.00001 + 53 Torsion 2 6 1 5 -122.43903 -0.00000 + 54 Torsion 2 6 1 7 -34.35374 0.00001 + 55 Torsion 2 6 4 5 -82.07171 0.00001 + 56 Torsion 2 7 1 4 79.15403 0.00000 + 57 Torsion 2 7 1 5 114.89723 -0.00001 + 58 Torsion 2 7 1 6 40.46161 0.00000 + 59 Torsion 3 8 6 4 177.78753 -0.00000 + 60 Torsion 4 1 2 6 16.63600 0.00001 + 61 Torsion 4 1 2 7 -104.92210 0.00000 + 62 Torsion 4 1 6 8 64.23710 0.00001 + 63 Torsion 4 5 1 6 -40.56892 -0.00001 + 64 Torsion 4 5 1 7 -115.11418 -0.00001 + 65 Torsion 4 6 1 5 34.45737 -0.00001 + 66 Torsion 4 6 1 7 122.54265 0.00000 + 67 Torsion 4 6 2 7 82.05987 -0.00001 + 68 Torsion 5 1 2 6 55.22435 -0.00001 + 69 Torsion 5 1 2 7 -66.33375 -0.00001 + 70 Torsion 5 1 4 6 -121.36242 0.00001 + 71 Torsion 5 1 6 8 98.69447 -0.00000 + 72 Torsion 5 4 1 6 121.36242 -0.00001 + 73 Torsion 5 4 1 7 66.15614 -0.00001 + 74 Torsion 5 4 6 8 97.30831 0.00000 + 75 Torsion 6 1 2 7 -121.55810 -0.00000 + 76 Torsion 6 2 1 7 121.55810 0.00000 + 77 Torsion 6 4 1 7 -55.20628 0.00000 + 78 Torsion 7 1 6 8 -173.22024 0.00001 + 79 Torsion 7 2 6 8 -97.10290 -0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 129.6 + Time prior to 1st pass: 129.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343275200 -5.19D+01 7.61D-05 1.47D-06 130.2 + 5.12D-05 1.85D-06 + d= 0,ls=0.0,diis 2 -31.9343288487 -1.33D-06 5.32D-05 1.01D-07 130.7 + 8.57D-06 5.99D-08 + d= 0,ls=0.0,diis 3 -31.9343287674 8.13D-08 3.07D-05 1.34D-07 131.2 + 5.95D-06 8.33D-08 + d= 0,ls=0.0,diis 4 -31.9343289848 -2.17D-07 3.84D-06 2.86D-09 131.7 + 7.87D-07 1.49D-09 + d= 0,ls=0.0,diis 5 -31.9343289896 -4.80D-09 4.91D-07 1.18D-10 132.2 + 2.01D-07 9.75D-11 + + + Total DFT energy = -31.934328989649 + One electron energy = -78.898511190565 + Coulomb energy = 35.359898192263 + Exchange-Corr. energy = -8.392788851682 + Nuclear repulsion energy = 19.997072860335 + + Numeric. integr. density = 14.999998820053 + + Total iterative time = 2.6s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.0D-06 hess= 5.1D-07 energy= -31.934329 mode=accept + new step= 1.00 predicted energy= -31.934329 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 26 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10252439 0.95280826 1.42072334 + 2 h 1.0000 -1.36186785 0.15080186 0.47223662 + 3 h 1.0000 -0.83156846 -3.18862183 -0.59556040 + 4 h 1.0000 1.35944881 -0.20101393 0.53984598 + 5 li 3.0000 2.10457118 1.00795226 -0.67144373 + 6 li 3.0000 -0.14975056 -1.26617407 0.08423892 + 7 li 3.0000 -1.72099490 1.50215709 -0.76328142 + 8 h 1.0000 -0.06478964 -3.29388772 -0.62431001 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9970728603 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2083860984 0.1086762344 0.0055246218 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934328989649 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.193743 1.800547 2.684778 0.000006 -0.000055 0.000041 + 2 h -2.573557 0.284974 0.892398 -0.000007 0.000010 -0.000035 + 3 h -1.571437 -6.025622 -1.125446 0.000367 -0.000097 -0.000015 + 4 h 2.568986 -0.379861 1.020161 -0.000007 0.000007 0.000026 + 5 li 3.977063 1.904754 -1.268845 -0.000019 -0.000001 -0.000015 + 6 li -0.282988 -2.392722 0.159188 0.000093 0.000090 0.000002 + 7 li -3.252209 2.838665 -1.442393 -0.000016 0.000014 -0.000017 + 8 h -0.122435 -6.224545 -1.179775 -0.000417 0.000031 0.000013 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 26 -31.93432899 -1.5D-06 0.00038 0.00004 0.00566 0.01401 133.6 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92023 0.00001 + 2 Stretch 1 4 1.92018 -0.00001 + 3 Stretch 1 5 2.89627 -0.00001 + 4 Stretch 1 6 2.60264 -0.00001 + 5 Stretch 1 7 2.89774 0.00002 + 6 Stretch 2 6 1.90462 -0.00000 + 7 Stretch 2 7 1.86591 0.00001 + 8 Stretch 3 8 0.77450 -0.00038 + 9 Stretch 4 5 1.86656 0.00000 + 10 Stretch 4 6 1.90258 -0.00001 + 11 Stretch 6 8 2.14962 0.00006 + 12 Bend 1 2 6 85.75719 -0.00001 + 13 Bend 1 2 7 99.86689 0.00001 + 14 Bend 1 4 5 99.77688 0.00000 + 15 Bend 1 4 6 85.81497 0.00000 + 16 Bend 1 5 4 40.79511 -0.00000 + 17 Bend 1 6 8 165.85214 -0.00000 + 18 Bend 1 6 2 47.37318 0.00001 + 19 Bend 1 6 4 47.37632 -0.00000 + 20 Bend 1 7 2 40.75786 -0.00000 + 21 Bend 2 1 4 91.23945 0.00000 + 22 Bend 2 1 5 100.27073 -0.00000 + 23 Bend 2 1 6 46.86963 0.00000 + 24 Bend 2 1 7 39.37525 -0.00000 + 25 Bend 2 6 8 142.56793 -0.00000 + 26 Bend 2 6 4 92.26550 0.00000 + 27 Bend 3 8 6 79.65525 0.00003 + 28 Bend 4 1 5 39.42801 0.00000 + 29 Bend 4 1 6 46.80871 -0.00000 + 30 Bend 4 1 7 100.37480 0.00000 + 31 Bend 4 6 8 125.14722 0.00000 + 32 Bend 5 1 6 73.27928 -0.00000 + 33 Bend 5 1 7 83.50858 -0.00000 + 34 Bend 5 4 6 121.59221 -0.00000 + 35 Bend 6 1 7 73.35775 0.00000 + 36 Bend 6 2 7 121.76271 0.00000 + 37 Torsion 1 2 6 8 164.96104 -0.00000 + 38 Torsion 1 2 6 4 -16.76636 -0.00000 + 39 Torsion 1 4 6 8 -164.51849 0.00000 + 40 Torsion 1 4 6 2 16.76549 0.00000 + 41 Torsion 1 5 4 6 91.09091 0.00000 + 42 Torsion 1 6 8 3 124.19799 -0.00000 + 43 Torsion 1 6 2 7 98.98448 0.00000 + 44 Torsion 1 6 4 5 -98.91027 -0.00000 + 45 Torsion 1 7 2 6 -91.10957 0.00001 + 46 Torsion 2 1 4 5 104.74342 -0.00001 + 47 Torsion 2 1 4 6 -16.61588 -0.00000 + 48 Torsion 2 1 5 4 -79.29412 -0.00001 + 49 Torsion 2 1 6 8 -139.81577 0.00000 + 50 Torsion 2 1 6 4 156.93760 -0.00000 + 51 Torsion 2 6 8 3 -4.44185 -0.00000 + 52 Torsion 2 6 1 4 -156.93760 0.00000 + 53 Torsion 2 6 1 5 -122.44672 0.00001 + 54 Torsion 2 6 1 7 -34.36130 0.00000 + 55 Torsion 2 6 4 5 -82.14478 0.00000 + 56 Torsion 2 7 1 4 79.13952 -0.00000 + 57 Torsion 2 7 1 5 114.93009 -0.00000 + 58 Torsion 2 7 1 6 40.48794 0.00000 + 59 Torsion 3 8 6 4 177.66923 -0.00000 + 60 Torsion 4 1 2 6 16.59884 0.00000 + 61 Torsion 4 1 2 7 -104.92616 -0.00000 + 62 Torsion 4 1 6 8 63.24663 0.00000 + 63 Torsion 4 5 1 6 -40.54580 -0.00000 + 64 Torsion 4 5 1 7 -115.07265 -0.00000 + 65 Torsion 4 6 1 5 34.49088 0.00000 + 66 Torsion 4 6 1 7 122.57630 0.00000 + 67 Torsion 4 6 2 7 82.21812 -0.00000 + 68 Torsion 5 1 2 6 55.22229 0.00000 + 69 Torsion 5 1 2 7 -66.30271 0.00000 + 70 Torsion 5 1 4 6 -121.35930 0.00000 + 71 Torsion 5 1 6 8 97.73751 0.00001 + 72 Torsion 5 4 1 6 121.35930 -0.00000 + 73 Torsion 5 4 1 7 66.19470 -0.00000 + 74 Torsion 5 4 6 8 96.57124 0.00000 + 75 Torsion 6 1 2 7 -121.52500 -0.00000 + 76 Torsion 6 2 1 7 121.52500 0.00000 + 77 Torsion 6 4 1 7 -55.16459 -0.00000 + 78 Torsion 7 1 6 8 -174.17708 0.00000 + 79 Torsion 7 2 6 8 -96.05449 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 133.6 + Time prior to 1st pass: 133.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343289601 -5.19D+01 4.63D-05 8.06D-07 134.2 + 3.61D-05 9.92D-07 + d= 0,ls=0.0,diis 2 -31.9343296599 -7.00D-07 3.73D-05 4.83D-08 134.7 + 5.91D-06 2.87D-08 + d= 0,ls=0.0,diis 3 -31.9343296180 4.19D-08 2.16D-05 6.55D-08 135.2 + 4.13D-06 3.99D-08 + d= 0,ls=0.0,diis 4 -31.9343297255 -1.08D-07 2.91D-06 1.40D-09 135.6 + 5.32D-07 6.71D-10 + d= 0,ls=0.0,diis 5 -31.9343297279 -2.39D-09 4.02D-07 7.23D-11 136.1 + 1.45D-07 5.64D-11 + + + Total DFT energy = -31.934329727928 + One electron energy = -78.903756024000 + Coulomb energy = 35.362511647081 + Exchange-Corr. energy = -8.392742875793 + Nuclear repulsion energy = 19.999657524784 + + Numeric. integr. density = 14.999999514635 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.0D-06 hess= 2.7D-07 energy= -31.934330 mode=accept + new step= 1.00 predicted energy= -31.934330 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 27 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10274541 0.95488256 1.41997964 + 2 h 1.0000 -1.36084869 0.14998752 0.47450761 + 3 h 1.0000 -0.83244839 -3.18358080 -0.60046207 + 4 h 1.0000 1.35960367 -0.20049029 0.54191666 + 5 li 3.0000 2.10458729 1.00628474 -0.67308070 + 6 li 3.0000 -0.14859867 -1.26758894 0.08862735 + 7 li 3.0000 -1.72181375 1.49700865 -0.76505673 + 8 h 1.0000 -0.06565391 -3.29248151 -0.62398246 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9996575248 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2105410691 0.0854078954 0.0064031261 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934329727928 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.194161 1.804466 2.683372 -0.000003 -0.000055 0.000030 + 2 h -2.571631 0.283435 0.896689 0.000029 0.000021 -0.000014 + 3 h -1.573099 -6.016095 -1.134709 0.000146 -0.000039 -0.000003 + 4 h 2.569278 -0.378872 1.024074 -0.000052 -0.000012 0.000055 + 5 li 3.977093 1.901602 -1.271938 0.000002 0.000025 -0.000040 + 6 li -0.280811 -2.395396 0.167481 0.000087 0.000046 -0.000012 + 7 li -3.253756 2.828936 -1.445748 -0.000018 0.000005 -0.000021 + 8 h -0.124068 -6.221888 -1.179156 -0.000190 0.000008 0.000004 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 27 -31.93432973 -7.4D-07 0.00015 0.00002 0.00436 0.00977 137.4 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91934 -0.00000 + 2 Stretch 1 4 1.91978 -0.00002 + 3 Stretch 1 5 2.89671 0.00000 + 4 Stretch 1 6 2.60289 -0.00001 + 5 Stretch 1 7 2.89781 0.00001 + 6 Stretch 2 6 1.90472 -0.00001 + 7 Stretch 2 7 1.86582 0.00001 + 8 Stretch 3 8 0.77485 -0.00015 + 9 Stretch 4 5 1.86749 0.00003 + 10 Stretch 4 6 1.90233 -0.00002 + 11 Stretch 6 8 2.14823 0.00003 + 12 Bend 1 2 6 85.78968 -0.00000 + 13 Bend 1 2 7 99.90593 0.00001 + 14 Bend 1 4 5 99.77853 -0.00000 + 15 Bend 1 4 6 85.84384 0.00001 + 16 Bend 1 5 4 40.77714 -0.00001 + 17 Bend 1 6 8 166.11228 0.00000 + 18 Bend 1 6 2 47.34091 0.00000 + 19 Bend 1 6 4 47.35950 -0.00000 + 20 Bend 1 7 2 40.72797 -0.00001 + 21 Bend 2 1 4 91.23461 -0.00000 + 22 Bend 2 1 5 100.28143 -0.00000 + 23 Bend 2 1 6 46.86941 0.00000 + 24 Bend 2 1 7 39.36609 0.00000 + 25 Bend 2 6 8 142.49407 -0.00000 + 26 Bend 2 6 4 92.22555 -0.00000 + 27 Bend 3 8 6 79.58627 0.00001 + 28 Bend 4 1 5 39.44433 0.00001 + 29 Bend 4 1 6 46.79666 -0.00000 + 30 Bend 4 1 7 100.36557 -0.00000 + 31 Bend 4 6 8 125.25175 0.00000 + 32 Bend 5 1 6 73.27966 0.00000 + 33 Bend 5 1 7 83.50989 -0.00001 + 34 Bend 5 4 6 121.58273 -0.00000 + 35 Bend 6 1 7 73.33715 0.00000 + 36 Bend 6 2 7 121.72469 0.00000 + 37 Torsion 1 2 6 8 165.36054 0.00000 + 38 Torsion 1 2 6 4 -16.73772 0.00000 + 39 Torsion 1 4 6 8 -164.83166 0.00000 + 40 Torsion 1 4 6 2 16.73257 0.00000 + 41 Torsion 1 5 4 6 91.12449 0.00001 + 42 Torsion 1 6 8 3 125.02927 -0.00000 + 43 Torsion 1 6 2 7 99.04948 0.00001 + 44 Torsion 1 6 4 5 -98.92962 -0.00000 + 45 Torsion 1 7 2 6 -91.16546 -0.00000 + 46 Torsion 2 1 4 5 104.76175 -0.00000 + 47 Torsion 2 1 4 6 -16.59250 -0.00000 + 48 Torsion 2 1 5 4 -79.27941 -0.00000 + 49 Torsion 2 1 6 8 -140.12619 0.00000 + 50 Torsion 2 1 6 4 156.97083 -0.00000 + 51 Torsion 2 6 8 3 -4.22380 -0.00000 + 52 Torsion 2 6 1 4 -156.97083 0.00000 + 53 Torsion 2 6 1 5 -122.46428 0.00001 + 54 Torsion 2 6 1 7 -34.37157 0.00000 + 55 Torsion 2 6 4 5 -82.19705 -0.00000 + 56 Torsion 2 7 1 4 79.13956 -0.00000 + 57 Torsion 2 7 1 5 114.95302 0.00000 + 58 Torsion 2 7 1 6 40.51011 -0.00000 + 59 Torsion 3 8 6 4 178.34398 -0.00000 + 60 Torsion 4 1 2 6 16.57218 -0.00000 + 61 Torsion 4 1 2 7 -104.92018 -0.00000 + 62 Torsion 4 1 6 8 62.90299 0.00000 + 63 Torsion 4 5 1 6 -40.53865 0.00000 + 64 Torsion 4 5 1 7 -115.04361 -0.00000 + 65 Torsion 4 6 1 5 34.50655 0.00001 + 66 Torsion 4 6 1 7 122.59926 0.00000 + 67 Torsion 4 6 2 7 82.31176 0.00001 + 68 Torsion 5 1 2 6 55.20918 0.00001 + 69 Torsion 5 1 2 7 -66.28318 0.00001 + 70 Torsion 5 1 4 6 -121.35425 0.00000 + 71 Torsion 5 1 6 8 97.40953 0.00001 + 72 Torsion 5 4 1 6 121.35425 -0.00000 + 73 Torsion 5 4 1 7 66.22201 -0.00000 + 74 Torsion 5 4 6 8 96.23872 -0.00000 + 75 Torsion 6 1 2 7 -121.49236 -0.00000 + 76 Torsion 6 2 1 7 121.49236 0.00000 + 77 Torsion 6 4 1 7 -55.13224 -0.00000 + 78 Torsion 7 1 6 8 -174.49776 0.00000 + 79 Torsion 7 2 6 8 -95.58998 0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 137.5 + Time prior to 1st pass: 137.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343296230 -5.19D+01 2.41D-05 5.76D-07 138.1 + 1.45D-05 5.95D-07 + d= 0,ls=0.0,diis 2 -31.9343299214 -2.98D-07 1.10D-05 4.63D-09 138.6 + 1.94D-06 2.93D-09 + d= 0,ls=0.0,diis 3 -31.9343299174 4.06D-09 7.04D-06 6.08D-09 139.0 + 1.25D-06 3.31D-09 + + + Total DFT energy = -31.934329917382 + One electron energy = -78.906438931562 + Coulomb energy = 35.363824669429 + Exchange-Corr. energy = -8.392709356618 + Nuclear repulsion energy = 20.000993701369 + + Numeric. integr. density = 14.999999705433 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.7D-07 hess= 7.6D-08 energy= -31.934330 mode=accept + new step= 1.00 predicted energy= -31.934330 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 28 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10301907 0.95530874 1.41972520 + 2 h 1.0000 -1.36076271 0.14940146 0.47533869 + 3 h 1.0000 -0.83254006 -3.18034512 -0.60498416 + 4 h 1.0000 1.35986927 -0.20036768 0.54210137 + 5 li 3.0000 2.10452611 1.00560772 -0.67378507 + 6 li 3.0000 -0.14833067 -1.26802224 0.08975545 + 7 li 3.0000 -1.72237056 1.49532319 -0.76520428 + 8 h 1.0000 -0.06583748 -3.29288414 -0.62049791 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.0009937014 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2102525673 0.0764521531 0.0064853458 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934329917382 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.194678 1.805272 2.682892 0.000001 -0.000052 0.000030 + 2 h -2.571469 0.282328 0.898260 0.000027 0.000018 -0.000012 + 3 h -1.573273 -6.009981 -1.143254 -0.000002 0.000001 0.000004 + 4 h 2.569780 -0.378640 1.024423 -0.000051 -0.000009 0.000055 + 5 li 3.976978 1.900323 -1.273269 0.000002 0.000024 -0.000037 + 6 li -0.280304 -2.396215 0.169613 0.000080 0.000026 -0.000019 + 7 li -3.254808 2.825751 -1.446026 -0.000019 0.000002 -0.000023 + 8 h -0.124415 -6.222649 -1.172571 -0.000039 -0.000010 0.000002 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 28 -31.93432992 -1.9D-07 0.00002 0.00001 0.00274 0.00855 140.4 ok @@ -4701,183 +7185,197 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91571 0.00000 - 2 Stretch 1 4 1.91566 0.00000 - 3 Stretch 1 5 2.90404 0.00000 - 4 Stretch 1 6 2.60259 0.00001 - 5 Stretch 1 7 2.90405 0.00000 - 6 Stretch 2 6 1.90660 0.00001 - 7 Stretch 2 7 1.86421 -0.00000 - 8 Stretch 3 8 0.77485 0.00002 - 9 Stretch 4 5 1.86417 -0.00000 - 10 Stretch 4 6 1.90666 0.00001 - 11 Stretch 6 8 2.15578 -0.00000 - 12 Bend 1 2 6 85.82676 0.00000 - 13 Bend 1 2 7 100.39103 0.00000 - 14 Bend 1 4 5 100.39405 0.00000 - 15 Bend 1 4 6 85.82645 0.00000 - 16 Bend 1 5 4 40.45339 0.00000 - 17 Bend 1 6 8 159.56720 -0.00000 - 18 Bend 1 6 2 47.23349 -0.00000 - 19 Bend 1 6 4 47.23193 -0.00000 - 20 Bend 1 7 2 40.45497 0.00000 - 21 Bend 2 1 4 91.57300 0.00000 - 22 Bend 2 1 5 100.37654 0.00000 - 23 Bend 2 1 6 46.93974 0.00000 - 24 Bend 2 1 7 39.15400 -0.00000 - 25 Bend 2 6 8 133.30675 0.00000 - 26 Bend 2 6 4 92.13385 -0.00000 - 27 Bend 3 8 6 80.06363 -0.00000 - 28 Bend 4 1 5 39.15256 -0.00000 - 29 Bend 4 1 6 46.94162 0.00000 - 30 Bend 4 1 7 100.37573 0.00000 - 31 Bend 4 6 8 133.33041 0.00000 - 32 Bend 5 1 6 72.92381 -0.00000 - 33 Bend 5 1 7 83.61069 0.00000 - 34 Bend 5 4 6 120.96715 0.00000 - 35 Bend 6 1 7 72.92285 -0.00000 - 36 Bend 6 2 7 120.96597 0.00000 - 37 Torsion 1 2 6 8 -151.92204 0.00000 - 38 Torsion 1 2 6 4 16.24859 0.00000 - 39 Torsion 1 4 6 8 151.91694 -0.00000 - 40 Torsion 1 4 6 2 -16.24902 -0.00000 - 41 Torsion 1 5 4 6 -91.36258 -0.00000 - 42 Torsion 1 6 8 3 179.80389 -0.00000 - 43 Torsion 1 6 2 7 -99.62046 -0.00000 - 44 Torsion 1 6 4 5 99.62384 0.00000 - 45 Torsion 1 7 2 6 91.36088 0.00000 - 46 Torsion 2 1 4 5 -104.57523 0.00000 - 47 Torsion 2 1 4 6 16.16436 0.00000 - 48 Torsion 2 1 5 4 79.58965 0.00000 - 49 Torsion 2 1 6 8 101.16204 0.00000 - 50 Torsion 2 1 6 4 -157.61144 0.00000 - 51 Torsion 2 6 8 3 -98.40288 -0.00000 - 52 Torsion 2 6 1 4 157.61144 -0.00000 - 53 Torsion 2 6 1 5 123.02115 0.00000 - 54 Torsion 2 6 1 7 34.59221 -0.00000 - 55 Torsion 2 6 4 5 83.37482 0.00000 - 56 Torsion 2 7 1 4 -79.59128 -0.00000 - 57 Torsion 2 7 1 5 -115.12346 0.00000 - 58 Torsion 2 7 1 6 -41.06798 -0.00000 - 59 Torsion 3 8 6 4 97.95426 0.00000 - 60 Torsion 4 1 2 6 -16.16487 -0.00000 - 61 Torsion 4 1 2 7 104.57351 -0.00000 - 62 Torsion 4 1 6 8 -101.22652 -0.00000 - 63 Torsion 4 5 1 6 41.06862 0.00000 - 64 Torsion 4 5 1 7 115.12307 -0.00000 - 65 Torsion 4 6 1 5 -34.59029 0.00000 - 66 Torsion 4 6 1 7 -123.01923 0.00000 - 67 Torsion 4 6 2 7 -83.37186 -0.00000 - 68 Torsion 5 1 2 6 -54.57075 0.00000 - 69 Torsion 5 1 2 7 66.16763 0.00000 - 70 Torsion 5 1 4 6 120.73959 0.00000 - 71 Torsion 5 1 6 8 -135.81680 0.00000 - 72 Torsion 5 4 1 6 -120.73959 -0.00000 - 73 Torsion 5 4 1 7 -66.16771 -0.00000 - 74 Torsion 5 4 6 8 -108.45922 -0.00000 - 75 Torsion 6 1 2 7 120.73838 0.00000 - 76 Torsion 6 2 1 7 -120.73838 -0.00000 - 77 Torsion 6 4 1 7 54.57188 -0.00000 - 78 Torsion 7 1 6 8 135.75425 -0.00000 - 79 Torsion 7 2 6 8 108.45751 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91938 -0.00000 + 2 Stretch 1 4 1.91976 -0.00002 + 3 Stretch 1 5 2.89678 0.00000 + 4 Stretch 1 6 2.60292 -0.00001 + 5 Stretch 1 7 2.89786 0.00001 + 6 Stretch 2 6 1.90467 -0.00001 + 7 Stretch 2 7 1.86580 0.00001 + 8 Stretch 3 8 0.77507 0.00000 + 9 Stretch 4 5 1.86742 0.00002 + 10 Stretch 4 6 1.90241 -0.00001 + 11 Stretch 6 8 2.14740 0.00000 + 12 Bend 1 2 6 85.79148 -0.00000 + 13 Bend 1 2 7 99.90764 0.00001 + 14 Bend 1 4 5 99.78530 -0.00000 + 15 Bend 1 4 6 85.84326 0.00001 + 16 Bend 1 5 4 40.77427 -0.00001 + 17 Bend 1 6 8 166.09936 0.00000 + 18 Bend 1 6 2 47.34148 0.00000 + 19 Bend 1 6 4 47.35803 -0.00000 + 20 Bend 1 7 2 40.72776 -0.00001 + 21 Bend 2 1 4 91.23737 -0.00000 + 22 Bend 2 1 5 100.29036 -0.00000 + 23 Bend 2 1 6 46.86704 0.00000 + 24 Bend 2 1 7 39.36460 -0.00000 + 25 Bend 2 6 8 142.47895 -0.00000 + 26 Bend 2 6 4 92.22781 -0.00000 + 27 Bend 3 8 6 79.54093 -0.00000 + 28 Bend 4 1 5 39.44044 0.00001 + 29 Bend 4 1 6 46.79870 -0.00000 + 30 Bend 4 1 7 100.36350 -0.00000 + 31 Bend 4 6 8 125.26615 0.00001 + 32 Bend 5 1 6 73.27881 0.00000 + 33 Bend 5 1 7 83.51701 -0.00001 + 34 Bend 5 4 6 121.58369 -0.00000 + 35 Bend 6 1 7 73.32743 0.00000 + 36 Bend 6 2 7 121.70853 0.00000 + 37 Torsion 1 2 6 8 165.31386 0.00000 + 38 Torsion 1 2 6 4 -16.72689 0.00000 + 39 Torsion 1 4 6 8 -164.79985 0.00000 + 40 Torsion 1 4 6 2 16.72231 0.00000 + 41 Torsion 1 5 4 6 91.12816 0.00001 + 42 Torsion 1 6 8 3 125.58892 -0.00000 + 43 Torsion 1 6 2 7 99.05222 0.00001 + 44 Torsion 1 6 4 5 -98.93724 -0.00000 + 45 Torsion 1 7 2 6 -91.16564 -0.00000 + 46 Torsion 2 1 4 5 104.77377 -0.00000 + 47 Torsion 2 1 4 6 -16.58150 -0.00000 + 48 Torsion 2 1 5 4 -79.27092 -0.00000 + 49 Torsion 2 1 6 8 -140.00406 0.00000 + 50 Torsion 2 1 6 4 156.98559 -0.00000 + 51 Torsion 2 6 8 3 -3.50865 -0.00000 + 52 Torsion 2 6 1 4 -156.98559 0.00000 + 53 Torsion 2 6 1 5 -122.48255 0.00001 + 54 Torsion 2 6 1 7 -34.37905 0.00000 + 55 Torsion 2 6 4 5 -82.21493 -0.00000 + 56 Torsion 2 7 1 4 79.14608 -0.00000 + 57 Torsion 2 7 1 5 114.95949 0.00000 + 58 Torsion 2 7 1 6 40.51912 -0.00000 + 59 Torsion 3 8 6 4 178.98918 -0.00000 + 60 Torsion 4 1 2 6 16.56243 -0.00000 + 61 Torsion 4 1 2 7 -104.91384 -0.00000 + 62 Torsion 4 1 6 8 63.01035 0.00000 + 63 Torsion 4 5 1 6 -40.53997 0.00000 + 64 Torsion 4 5 1 7 -115.03281 -0.00000 + 65 Torsion 4 6 1 5 34.50304 0.00001 + 66 Torsion 4 6 1 7 122.60654 0.00000 + 67 Torsion 4 6 2 7 82.32532 0.00001 + 68 Torsion 5 1 2 6 55.19441 0.00001 + 69 Torsion 5 1 2 7 -66.28186 0.00001 + 70 Torsion 5 1 4 6 -121.35527 0.00000 + 71 Torsion 5 1 6 8 97.51340 0.00001 + 72 Torsion 5 4 1 6 121.35527 -0.00000 + 73 Torsion 5 4 1 7 66.23444 -0.00000 + 74 Torsion 5 4 6 8 96.26291 -0.00000 + 75 Torsion 6 1 2 7 -121.47627 -0.00000 + 76 Torsion 6 2 1 7 121.47627 0.00000 + 77 Torsion 6 4 1 7 -55.12084 0.00000 + 78 Torsion 7 1 6 8 -174.38311 0.00000 + 79 Torsion 7 2 6 8 -95.63393 0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 148.3 - Time prior to 1st pass: 148.3 + Time after variat. SCF: 140.4 + Time prior to 1st pass: 140.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343299552 -5.19D+01 1.31D-05 1.29D-07 141.0 + 6.48D-06 1.31D-07 + d= 0,ls=0.0,diis 2 -31.9343300189 -6.38D-08 4.97D-06 1.08D-09 141.5 + 1.23D-06 6.54D-10 + d= 0,ls=0.0,diis 3 -31.9343300175 1.45D-09 3.63D-06 1.81D-09 141.9 + 5.88D-07 9.75D-10 - Total DFT energy = -31.934165978005 - One electron energy = -78.890364917372 - Coulomb energy = 35.356625290123 - Exchange-Corr. energy = -8.392477314359 - Nuclear repulsion energy = 19.992050963602 + Total DFT energy = -31.934330017493 + One electron energy = -78.907277588972 + Coulomb energy = 35.364156185683 + Exchange-Corr. energy = -8.392678413997 + Nuclear repulsion energy = 20.001469799792 - Numeric. integr. density = 14.999995099516 + Numeric. integr. density = 14.999999754401 - Total iterative time = 2.0s + Total iterative time = 1.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-1.5D-08 hess=-1.5D-08 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-1.1D-07 hess= 9.5D-09 energy= -31.934330 mode=accept + new step= 1.00 predicted energy= -31.934330 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 21 + Step 29 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01003576 -0.94344902 1.43234613 - 2 h 1.0000 -1.37289922 0.02411726 0.52610075 - 3 h 1.0000 -0.02926318 3.13434115 -1.03038286 - 4 h 1.0000 1.37311300 0.05158413 0.52581049 - 5 li 3.0000 1.94830485 -1.21739971 -0.71276136 - 6 li 3.0000 -0.01246114 1.28757908 0.09231487 - 7 li 3.0000 -1.92277262 -1.25618029 -0.71238560 - 8 h 1.0000 -0.03458062 3.40647004 -0.30493740 - + 1 li 3.0000 0.10313624 0.95543183 1.41959300 + 2 h 1.0000 -1.36092214 0.14913656 0.47565476 + 3 h 1.0000 -0.83242883 -3.17902173 -0.60702158 + 4 h 1.0000 1.36001924 -0.20037624 0.54191290 + 5 li 3.0000 2.10459920 1.00525483 -0.67397674 + 6 li 3.0000 -0.14840727 -1.26811749 0.09000467 + 7 li 3.0000 -1.72263150 1.49486680 -0.76508030 + 8 h 1.0000 -0.06579198 -3.29315264 -0.61863742 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9920509636 + Effective nuclear repulsion energy (a.u.) 20.0014697998 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0107535641 0.4311650915 0.0285973837 - - + 0.2096959398 0.0734987218 0.0066717788 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165978005 + Total DFT energy = -31.934330017493 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -4887,20 +7385,4668 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018965 -1.782860 2.706742 0.000000 -0.000006 0.000016 - 2 h -2.594403 0.045575 0.994186 -0.000004 -0.000008 -0.000002 - 3 h -0.055299 5.923046 -1.947141 0.000000 -0.000001 0.000001 - 4 h 2.594807 0.097480 0.993638 0.000005 -0.000009 -0.000003 - 5 li 3.681762 -2.300552 -1.346924 0.000001 0.000003 0.000001 - 6 li -0.023548 2.433172 0.174450 -0.000002 0.000021 -0.000010 - 7 li -3.633513 -2.373837 -1.346214 -0.000001 0.000002 0.000001 - 8 h -0.065348 6.437295 -0.576248 0.000001 -0.000000 -0.000003 - - no constraints, skipping 0.0000000000000000 + 1 li 0.194899 1.805504 2.682642 -0.000001 -0.000052 0.000034 + 2 h -2.571770 0.281827 0.898857 0.000020 0.000014 -0.000013 + 3 h -1.573062 -6.007480 -1.147104 -0.000062 0.000018 0.000007 + 4 h 2.570064 -0.378656 1.024067 -0.000039 -0.000002 0.000046 + 5 li 3.977116 1.899656 -1.273631 0.000001 0.000017 -0.000033 + 6 li -0.280449 -2.396395 0.170084 0.000073 0.000022 -0.000021 + 7 li -3.255302 2.824889 -1.445792 -0.000017 -0.000001 -0.000023 + 8 h -0.124329 -6.223156 -1.169055 0.000024 -0.000018 0.000002 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 21 -31.93416598 -3.0D-08 0.00001 0.00000 0.00067 0.00164 153.4 +@ 29 -31.93433002 -1.0D-07 0.00006 0.00001 0.00124 0.00385 143.2 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91953 -0.00000 + 2 Stretch 1 4 1.91989 -0.00002 + 3 Stretch 1 5 2.89679 0.00000 + 4 Stretch 1 6 2.60293 -0.00001 + 5 Stretch 1 7 2.89779 0.00001 + 6 Stretch 2 6 1.90461 -0.00001 + 7 Stretch 2 7 1.86581 0.00001 + 8 Stretch 3 8 0.77517 0.00006 + 9 Stretch 4 5 1.86717 0.00002 + 10 Stretch 4 6 1.90254 -0.00001 + 11 Stretch 6 8 2.14704 -0.00001 + 12 Bend 1 2 6 85.78928 -0.00000 + 13 Bend 1 2 7 99.89877 0.00001 + 14 Bend 1 4 5 99.78984 0.00000 + 15 Bend 1 4 6 85.83669 0.00000 + 16 Bend 1 5 4 40.77677 -0.00001 + 17 Bend 1 6 8 166.06809 0.00000 + 18 Bend 1 6 2 47.34603 0.00000 + 19 Bend 1 6 4 47.36137 -0.00000 + 20 Bend 1 7 2 40.73410 -0.00000 + 21 Bend 2 1 4 91.24001 -0.00000 + 22 Bend 2 1 5 100.30006 -0.00000 + 23 Bend 2 1 6 46.86469 -0.00000 + 24 Bend 2 1 7 39.36712 -0.00000 + 25 Bend 2 6 8 142.48207 -0.00001 + 26 Bend 2 6 4 92.23717 0.00000 + 27 Bend 3 8 6 79.52145 -0.00001 + 28 Bend 4 1 5 39.43339 0.00001 + 29 Bend 4 1 6 46.80194 -0.00000 + 30 Bend 4 1 7 100.36344 -0.00000 + 31 Bend 4 6 8 125.25523 0.00000 + 32 Bend 5 1 6 73.27929 0.00000 + 33 Bend 5 1 7 83.52628 -0.00001 + 34 Bend 5 4 6 121.59219 -0.00000 + 35 Bend 6 1 7 73.32360 -0.00000 + 36 Bend 6 2 7 121.69992 0.00000 + 37 Torsion 1 2 6 8 165.25924 0.00000 + 38 Torsion 1 2 6 4 -16.72185 0.00000 + 39 Torsion 1 4 6 8 -164.75976 0.00000 + 40 Torsion 1 4 6 2 16.71760 0.00000 + 41 Torsion 1 5 4 6 91.12474 0.00001 + 42 Torsion 1 6 8 3 125.85175 -0.00000 + 43 Torsion 1 6 2 7 99.04023 0.00000 + 44 Torsion 1 6 4 5 -98.93876 -0.00000 + 45 Torsion 1 7 2 6 -91.15590 0.00000 + 46 Torsion 2 1 4 5 104.78811 -0.00000 + 47 Torsion 2 1 4 6 -16.57484 -0.00000 + 48 Torsion 2 1 5 4 -79.25996 -0.00000 + 49 Torsion 2 1 6 8 -139.93880 0.00000 + 50 Torsion 2 1 6 4 156.99418 -0.00000 + 51 Torsion 2 6 8 3 -3.13986 -0.00000 + 52 Torsion 2 6 1 4 -156.99418 0.00000 + 53 Torsion 2 6 1 5 -122.50035 0.00001 + 54 Torsion 2 6 1 7 -34.38583 0.00000 + 55 Torsion 2 6 4 5 -82.22116 -0.00000 + 56 Torsion 2 7 1 4 79.15153 -0.00000 + 57 Torsion 2 7 1 5 114.96149 0.00000 + 58 Torsion 2 7 1 6 40.52308 -0.00000 + 59 Torsion 3 8 6 4 179.28458 -0.00000 + 60 Torsion 4 1 2 6 16.55733 -0.00000 + 61 Torsion 4 1 2 7 -104.90966 -0.00000 + 62 Torsion 4 1 6 8 63.06702 0.00000 + 63 Torsion 4 5 1 6 -40.53844 -0.00000 + 64 Torsion 4 5 1 7 -115.02466 -0.00000 + 65 Torsion 4 6 1 5 34.49384 0.00001 + 66 Torsion 4 6 1 7 122.60835 0.00000 + 67 Torsion 4 6 2 7 82.31838 0.00001 + 68 Torsion 5 1 2 6 55.18085 0.00001 + 69 Torsion 5 1 2 7 -66.28614 0.00001 + 70 Torsion 5 1 4 6 -121.36295 0.00000 + 71 Torsion 5 1 6 8 97.56086 0.00001 + 72 Torsion 5 4 1 6 121.36295 -0.00000 + 73 Torsion 5 4 1 7 66.24545 -0.00000 + 74 Torsion 5 4 6 8 96.30149 -0.00000 + 75 Torsion 6 1 2 7 -121.46700 -0.00000 + 76 Torsion 6 2 1 7 121.46700 0.00000 + 77 Torsion 6 4 1 7 -55.11751 0.00000 + 78 Torsion 7 1 6 8 -174.32463 0.00000 + 79 Torsion 7 2 6 8 -95.70053 0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 143.3 + Time prior to 1st pass: 143.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343300505 -5.19D+01 2.43D-05 2.88D-07 143.9 + 1.08D-05 2.98D-07 + d= 0,ls=0.0,diis 2 -31.9343302014 -1.51D-07 5.80D-06 1.93D-09 144.3 + 1.40D-06 1.07D-09 + d= 0,ls=0.0,diis 3 -31.9343302004 9.67D-10 4.49D-06 1.96D-09 144.8 + 5.80D-07 6.31D-10 + + + Total DFT energy = -31.934330200383 + One electron energy = -78.907484990453 + Coulomb energy = 35.364241217370 + Exchange-Corr. energy = -8.392649088375 + Nuclear repulsion energy = 20.001562661075 + + Numeric. integr. density = 14.999999810033 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.4D-07 hess= 6.1D-08 energy= -31.934330 mode=accept + new step= 1.00 predicted energy= -31.934330 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 30 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10326565 0.95588155 1.41920966 + 2 h 1.0000 -1.36139734 0.14895505 0.47632620 + 3 h 1.0000 -0.83202301 -3.17745088 -0.61011332 + 4 h 1.0000 1.36016258 -0.20045603 0.54140592 + 5 li 3.0000 2.10503570 1.00446197 -0.67413878 + 6 li 3.0000 -0.14884697 -1.26819168 0.09033158 + 7 li 3.0000 -1.72313719 1.49445039 -0.76466913 + 8 h 1.0000 -0.06548645 -3.29362845 -0.61590284 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.0015626611 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2082616706 0.0703476599 0.0074000490 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934330200383 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.195144 1.806354 2.681917 -0.000003 -0.000042 0.000036 + 2 h -2.572668 0.281484 0.900126 0.000004 0.000011 -0.000009 + 3 h -1.572296 -6.004512 -1.152947 -0.000151 0.000041 0.000008 + 4 h 2.570335 -0.378807 1.023109 -0.000014 0.000010 0.000029 + 5 li 3.977941 1.898158 -1.273938 -0.000003 0.000004 -0.000019 + 6 li -0.281280 -2.396535 0.170702 0.000065 0.000011 -0.000028 + 7 li -3.256257 2.824102 -1.445015 -0.000013 -0.000004 -0.000021 + 8 h -0.123751 -6.224055 -1.163888 0.000115 -0.000031 0.000004 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 30 -31.93433020 -1.8D-07 0.00015 0.00002 0.00185 0.00584 146.2 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91974 0.00000 + 2 Stretch 1 4 1.92027 -0.00001 + 3 Stretch 1 5 2.89682 0.00000 + 4 Stretch 1 6 2.60307 -0.00001 + 5 Stretch 1 7 2.89744 0.00001 + 6 Stretch 2 6 1.90462 -0.00001 + 7 Stretch 2 7 1.86582 0.00000 + 8 Stretch 3 8 0.77531 0.00015 + 9 Stretch 4 5 1.86660 0.00001 + 10 Stretch 4 6 1.90280 -0.00000 + 11 Stretch 6 8 2.14665 -0.00002 + 12 Bend 1 2 6 85.78884 -0.00000 + 13 Bend 1 2 7 99.87393 0.00001 + 14 Bend 1 4 5 99.79756 0.00000 + 15 Bend 1 4 6 85.82441 0.00000 + 16 Bend 1 5 4 40.78499 -0.00000 + 17 Bend 1 6 8 166.01280 0.00000 + 18 Bend 1 6 2 47.34939 0.00000 + 19 Bend 1 6 4 47.36951 -0.00000 + 20 Bend 1 7 2 40.74931 -0.00000 + 21 Bend 2 1 4 91.24635 -0.00000 + 22 Bend 2 1 5 100.33134 -0.00000 + 23 Bend 2 1 6 46.86177 -0.00000 + 24 Bend 2 1 7 39.37676 -0.00000 + 25 Bend 2 6 8 142.50818 -0.00001 + 26 Bend 2 6 4 92.25345 0.00000 + 27 Bend 3 8 6 79.50004 -0.00002 + 28 Bend 4 1 5 39.41746 0.00000 + 29 Bend 4 1 6 46.80608 0.00000 + 30 Bend 4 1 7 100.36824 -0.00000 + 31 Bend 4 6 8 125.21518 0.00000 + 32 Bend 5 1 6 73.28247 0.00000 + 33 Bend 5 1 7 83.55777 -0.00000 + 34 Bend 5 4 6 121.62228 -0.00000 + 35 Bend 6 1 7 73.32052 -0.00000 + 36 Bend 6 2 7 121.68140 -0.00000 + 37 Torsion 1 2 6 8 165.18258 0.00000 + 38 Torsion 1 2 6 4 -16.70669 0.00000 + 39 Torsion 1 4 6 8 -164.70624 -0.00000 + 40 Torsion 1 4 6 2 16.70113 0.00000 + 41 Torsion 1 5 4 6 91.12047 0.00000 + 42 Torsion 1 6 8 3 126.31482 -0.00000 + 43 Torsion 1 6 2 7 99.01032 0.00000 + 44 Torsion 1 6 4 5 -98.94100 -0.00000 + 45 Torsion 1 7 2 6 -91.13649 0.00000 + 46 Torsion 2 1 4 5 104.83507 -0.00000 + 47 Torsion 2 1 4 6 -16.55664 -0.00000 + 48 Torsion 2 1 5 4 -79.22384 -0.00000 + 49 Torsion 2 1 6 8 -139.91008 0.00000 + 50 Torsion 2 1 6 4 157.01905 -0.00000 + 51 Torsion 2 6 8 3 -2.58862 -0.00000 + 52 Torsion 2 6 1 4 -157.01905 0.00000 + 53 Torsion 2 6 1 5 -122.55122 0.00000 + 54 Torsion 2 6 1 7 -34.40261 0.00000 + 55 Torsion 2 6 4 5 -82.23987 -0.00000 + 56 Torsion 2 7 1 4 79.15979 0.00000 + 57 Torsion 2 7 1 5 114.96469 0.00000 + 58 Torsion 2 7 1 6 40.53166 0.00000 + 59 Torsion 3 8 6 4 179.72227 0.00000 + 60 Torsion 4 1 2 6 16.54112 0.00000 + 61 Torsion 4 1 2 7 -104.90650 0.00000 + 62 Torsion 4 1 6 8 63.07087 0.00000 + 63 Torsion 4 5 1 6 -40.52596 -0.00000 + 64 Torsion 4 5 1 7 -115.00003 -0.00000 + 65 Torsion 4 6 1 5 34.46783 0.00000 + 66 Torsion 4 6 1 7 122.61644 0.00000 + 67 Torsion 4 6 2 7 82.30363 0.00000 + 68 Torsion 5 1 2 6 55.14378 0.00000 + 69 Torsion 5 1 2 7 -66.30383 0.00000 + 70 Torsion 5 1 4 6 -121.39171 0.00000 + 71 Torsion 5 1 6 8 97.53870 0.00001 + 72 Torsion 5 4 1 6 121.39171 -0.00000 + 73 Torsion 5 4 1 7 66.28169 -0.00000 + 74 Torsion 5 4 6 8 96.35276 -0.00000 + 75 Torsion 6 1 2 7 -121.44762 0.00000 + 76 Torsion 6 2 1 7 121.44762 -0.00000 + 77 Torsion 6 4 1 7 -55.11002 0.00000 + 78 Torsion 7 1 6 8 -174.31269 0.00000 + 79 Torsion 7 2 6 8 -95.80709 0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 146.3 + Time prior to 1st pass: 146.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343303398 -5.19D+01 3.08D-05 1.96D-07 146.9 + 1.36D-05 2.38D-07 + d= 0,ls=0.0,diis 2 -31.9343304881 -1.48D-07 6.72D-06 3.97D-09 147.4 + 2.11D-06 2.36D-09 + d= 0,ls=0.0,diis 3 -31.9343304863 1.76D-09 5.59D-06 4.36D-09 147.8 + 8.51D-07 2.32D-09 + + + Total DFT energy = -31.934330486319 + One electron energy = -78.906737405872 + Coulomb energy = 35.363827463836 + Exchange-Corr. energy = -8.392615914599 + Nuclear repulsion energy = 20.001195370316 + + Numeric. integr. density = 14.999999936863 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-3.8D-07 hess= 9.8D-08 energy= -31.934330 mode=accept + new step= 1.00 predicted energy= -31.934330 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 31 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10329826 0.95705357 1.41844632 + 2 h 1.0000 -1.36214226 0.14891006 0.47751232 + 3 h 1.0000 -0.83138403 -3.17633204 -0.61260939 + 4 h 1.0000 1.36018081 -0.20061069 0.54080793 + 5 li 3.0000 2.10606166 1.00306028 -0.67415213 + 6 li 3.0000 -0.14977251 -1.26827585 0.09122527 + 7 li 3.0000 -1.72375962 1.49377656 -0.76428622 + 8 h 1.0000 -0.06490934 -3.29355997 -0.61449481 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.0011953703 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2064120110 0.0666148221 0.0092894610 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934330486319 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.195205 1.808569 2.680475 -0.000017 -0.000025 0.000040 + 2 h -2.574076 0.281399 0.902367 -0.000014 0.000005 0.000003 + 3 h -1.571088 -6.002397 -1.157664 -0.000198 0.000055 0.000008 + 4 h 2.570369 -0.379099 1.021979 0.000020 0.000023 0.000002 + 5 li 3.979879 1.895509 -1.273963 -0.000003 -0.000011 -0.000002 + 6 li -0.283029 -2.396694 0.172391 0.000050 0.000002 -0.000038 + 7 li -3.257433 2.822828 -1.444292 -0.000003 -0.000011 -0.000019 + 8 h -0.122661 -6.223926 -1.161227 0.000165 -0.000038 0.000005 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 31 -31.93433049 -2.9D-07 0.00020 0.00002 0.00173 0.00472 149.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91989 0.00001 + 2 Stretch 1 4 1.92099 0.00000 + 3 Stretch 1 5 2.89692 0.00000 + 4 Stretch 1 6 2.60339 -0.00000 + 5 Stretch 1 7 2.89664 0.00001 + 6 Stretch 2 6 1.90459 -0.00000 + 7 Stretch 2 7 1.86588 0.00000 + 8 Stretch 3 8 0.77539 0.00020 + 9 Stretch 4 5 1.86582 -0.00001 + 10 Stretch 4 6 1.90315 0.00001 + 11 Stretch 6 8 2.14640 -0.00002 + 12 Bend 1 2 6 85.79855 -0.00000 + 13 Bend 1 2 7 99.82917 0.00000 + 14 Bend 1 4 5 99.80430 0.00000 + 15 Bend 1 4 6 85.80768 -0.00000 + 16 Bend 1 5 4 40.80061 -0.00000 + 17 Bend 1 6 8 166.00708 0.00000 + 18 Bend 1 6 2 47.34731 0.00000 + 19 Bend 1 6 4 47.38365 0.00000 + 20 Bend 1 7 2 40.77337 -0.00000 + 21 Bend 2 1 4 91.25113 0.00000 + 22 Bend 2 1 5 100.39067 -0.00000 + 23 Bend 2 1 6 46.85414 -0.00000 + 24 Bend 2 1 7 39.39747 -0.00000 + 25 Bend 2 6 8 142.55673 -0.00001 + 26 Bend 2 6 4 92.27480 0.00000 + 27 Bend 3 8 6 79.48241 -0.00002 + 28 Bend 4 1 5 39.39508 -0.00000 + 29 Bend 4 1 6 46.80867 0.00000 + 30 Bend 4 1 7 100.37498 -0.00000 + 31 Bend 4 6 8 125.14482 0.00000 + 32 Bend 5 1 6 73.29287 -0.00000 + 33 Bend 5 1 7 83.61555 -0.00000 + 34 Bend 5 4 6 121.68516 -0.00000 + 35 Bend 6 1 7 73.31630 -0.00001 + 36 Bend 6 2 7 121.64812 -0.00000 + 37 Torsion 1 2 6 8 165.23181 0.00000 + 38 Torsion 1 2 6 4 -16.67804 -0.00000 + 39 Torsion 1 4 6 8 -164.75187 -0.00000 + 40 Torsion 1 4 6 2 16.66802 0.00000 + 41 Torsion 1 5 4 6 91.11638 -0.00000 + 42 Torsion 1 6 8 3 126.89916 -0.00000 + 43 Torsion 1 6 2 7 98.96290 0.00000 + 44 Torsion 1 6 4 5 -98.94013 -0.00000 + 45 Torsion 1 7 2 6 -91.11409 0.00000 + 46 Torsion 2 1 4 5 104.93096 -0.00000 + 47 Torsion 2 1 4 6 -16.52206 0.00000 + 48 Torsion 2 1 5 4 -79.14667 -0.00000 + 49 Torsion 2 1 6 8 -140.13871 0.00000 + 50 Torsion 2 1 6 4 157.06539 -0.00000 + 51 Torsion 2 6 8 3 -2.26489 -0.00000 + 52 Torsion 2 6 1 4 -157.06539 0.00000 + 53 Torsion 2 6 1 5 -122.64407 -0.00000 + 54 Torsion 2 6 1 7 -34.43464 -0.00000 + 55 Torsion 2 6 4 5 -82.27210 -0.00000 + 56 Torsion 2 7 1 4 79.16768 0.00000 + 57 Torsion 2 7 1 5 114.97182 0.00000 + 58 Torsion 2 7 1 6 40.54394 0.00000 + 59 Torsion 3 8 6 4 -179.93088 0.00000 + 60 Torsion 4 1 2 6 16.50941 0.00000 + 61 Torsion 4 1 2 7 -104.90507 0.00000 + 62 Torsion 4 1 6 8 62.79590 0.00001 + 63 Torsion 4 5 1 6 -40.49336 -0.00000 + 64 Torsion 4 5 1 7 -114.94647 0.00000 + 65 Torsion 4 6 1 5 34.42131 -0.00000 + 66 Torsion 4 6 1 7 122.63075 -0.00000 + 67 Torsion 4 6 2 7 82.28486 0.00000 + 68 Torsion 5 1 2 6 55.07867 -0.00000 + 69 Torsion 5 1 2 7 -66.33581 0.00000 + 70 Torsion 5 1 4 6 -121.45302 0.00000 + 71 Torsion 5 1 6 8 97.21721 0.00000 + 72 Torsion 5 4 1 6 121.45302 -0.00000 + 73 Torsion 5 4 1 7 66.35618 -0.00000 + 74 Torsion 5 4 6 8 96.30800 -0.00000 + 75 Torsion 6 1 2 7 -121.41448 0.00000 + 76 Torsion 6 2 1 7 121.41448 -0.00000 + 77 Torsion 6 4 1 7 -55.09684 0.00000 + 78 Torsion 7 1 6 8 -174.57335 0.00000 + 79 Torsion 7 2 6 8 -95.80529 0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 149.2 + Time prior to 1st pass: 149.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343306287 -5.19D+01 3.93D-05 1.77D-07 149.8 + 1.71D-05 2.71D-07 + d= 0,ls=0.0,diis 2 -31.9343308269 -1.98D-07 8.71D-06 8.95D-09 150.2 + 2.76D-06 5.82D-09 + d= 0,ls=0.0,diis 3 -31.9343308253 1.68D-09 7.12D-06 8.58D-09 150.7 + 1.23D-06 5.19D-09 + + + Total DFT energy = -31.934330825250 + One electron energy = -78.903675114661 + Coulomb energy = 35.362324020672 + Exchange-Corr. energy = -8.392599804828 + Nuclear repulsion energy = 19.999620073567 + + Numeric. integr. density = 15.000000096436 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-5.1D-07 hess= 1.7D-07 energy= -31.934331 mode=accept + new step= 1.00 predicted energy= -31.934331 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 32 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10310677 0.95897717 1.41727678 + 2 h 1.0000 -1.36312786 0.14939036 0.47904803 + 3 h 1.0000 -0.83049929 -3.17690678 -0.61306325 + 4 h 1.0000 1.35984411 -0.20090428 0.54017868 + 5 li 3.0000 2.10777156 1.00114573 -0.67385122 + 6 li 3.0000 -0.15126424 -1.26832838 0.09247500 + 7 li 3.0000 -1.72439545 1.49343508 -0.76385108 + 8 h 1.0000 -0.06386262 -3.29278698 -0.61576366 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9996200736 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2041097608 0.0651598699 0.0123744106 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934330825250 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.194844 1.812204 2.678265 -0.000043 0.000002 0.000040 + 2 h -2.575938 0.282307 0.905270 -0.000028 0.000004 0.000026 + 3 h -1.569416 -6.003483 -1.158522 -0.000169 0.000047 0.000007 + 4 h 2.569733 -0.379654 1.020790 0.000054 0.000032 -0.000027 + 5 li 3.983111 1.891891 -1.273394 0.000000 -0.000026 0.000015 + 6 li -0.285848 -2.396793 0.174752 0.000038 -0.000008 -0.000050 + 7 li -3.258635 2.822183 -1.443469 0.000011 -0.000018 -0.000014 + 8 h -0.120683 -6.222465 -1.163625 0.000138 -0.000033 0.000003 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 32 -31.93433083 -3.4D-07 0.00017 0.00002 0.00193 0.00363 152.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91978 0.00001 + 2 Stretch 1 4 1.92198 0.00001 + 3 Stretch 1 5 2.89712 0.00000 + 4 Stretch 1 6 2.60398 0.00001 + 5 Stretch 1 7 2.89529 0.00000 + 6 Stretch 2 6 1.90473 0.00000 + 7 Stretch 2 7 1.86595 -0.00000 + 8 Stretch 3 8 0.77535 0.00017 + 9 Stretch 4 5 1.86499 -0.00002 + 10 Stretch 4 6 1.90349 0.00002 + 11 Stretch 6 8 2.14655 -0.00002 + 12 Bend 1 2 6 85.82184 0.00000 + 13 Bend 1 2 7 99.76721 0.00000 + 14 Bend 1 4 5 99.80688 0.00001 + 15 Bend 1 4 6 85.79434 -0.00001 + 16 Bend 1 5 4 40.82253 0.00000 + 17 Bend 1 6 8 166.06800 0.00000 + 18 Bend 1 6 2 47.33166 0.00000 + 19 Bend 1 6 4 47.40088 0.00000 + 20 Bend 1 7 2 40.80278 0.00000 + 21 Bend 2 1 4 91.25367 0.00000 + 22 Bend 2 1 5 100.47832 -0.00000 + 23 Bend 2 1 6 46.84650 -0.00000 + 24 Bend 2 1 7 39.43001 -0.00000 + 25 Bend 2 6 8 142.64120 -0.00000 + 26 Bend 2 6 4 92.29015 0.00000 + 27 Bend 3 8 6 79.49254 -0.00002 + 28 Bend 4 1 5 39.37059 -0.00001 + 29 Bend 4 1 6 46.80479 0.00001 + 30 Bend 4 1 7 100.38953 -0.00000 + 31 Bend 4 6 8 125.04050 0.00000 + 32 Bend 5 1 6 73.31090 -0.00000 + 33 Bend 5 1 7 83.70293 0.00000 + 34 Bend 5 4 6 121.78255 -0.00000 + 35 Bend 6 1 7 73.31957 -0.00001 + 36 Bend 6 2 7 121.60953 -0.00001 + 37 Torsion 1 2 6 8 165.45087 0.00000 + 38 Torsion 1 2 6 4 -16.63647 -0.00000 + 39 Torsion 1 4 6 8 -164.92941 -0.00000 + 40 Torsion 1 4 6 2 16.61744 0.00000 + 41 Torsion 1 5 4 6 91.12011 -0.00001 + 42 Torsion 1 6 8 3 127.45873 -0.00000 + 43 Torsion 1 6 2 7 98.90350 0.00000 + 44 Torsion 1 6 4 5 -98.93719 -0.00000 + 45 Torsion 1 7 2 6 -91.09629 -0.00000 + 46 Torsion 2 1 4 5 105.07591 -0.00000 + 47 Torsion 2 1 4 6 -16.47392 0.00000 + 48 Torsion 2 1 5 4 -79.02862 -0.00000 + 49 Torsion 2 1 6 8 -140.71961 0.00001 + 50 Torsion 2 1 6 4 157.13104 0.00000 + 51 Torsion 2 6 8 3 -2.44067 -0.00000 + 52 Torsion 2 6 1 4 -157.13104 -0.00000 + 53 Torsion 2 6 1 5 -122.77445 -0.00001 + 54 Torsion 2 6 1 7 -34.47651 -0.00000 + 55 Torsion 2 6 4 5 -82.31975 -0.00000 + 56 Torsion 2 7 1 4 79.16693 0.00001 + 57 Torsion 2 7 1 5 114.97827 -0.00000 + 58 Torsion 2 7 1 6 40.55615 0.00000 + 59 Torsion 3 8 6 4 -179.89300 0.00000 + 60 Torsion 4 1 2 6 16.46236 0.00000 + 61 Torsion 4 1 2 7 -104.91541 0.00001 + 62 Torsion 4 1 6 8 62.14935 0.00001 + 63 Torsion 4 5 1 6 -40.43503 -0.00001 + 64 Torsion 4 5 1 7 -114.86648 0.00000 + 65 Torsion 4 6 1 5 34.35659 -0.00001 + 66 Torsion 4 6 1 7 122.65453 -0.00000 + 67 Torsion 4 6 2 7 82.26704 0.00000 + 68 Torsion 5 1 2 6 54.98975 -0.00001 + 69 Torsion 5 1 2 7 -66.38802 -0.00000 + 70 Torsion 5 1 4 6 -121.54983 0.00000 + 71 Torsion 5 1 6 8 96.50594 -0.00000 + 72 Torsion 5 4 1 6 121.54983 -0.00000 + 73 Torsion 5 4 1 7 66.46959 0.00000 + 74 Torsion 5 4 6 8 96.13340 -0.00000 + 75 Torsion 6 1 2 7 -121.37777 0.00001 + 76 Torsion 6 2 1 7 121.37777 -0.00001 + 77 Torsion 6 4 1 7 -55.08024 0.00000 + 78 Torsion 7 1 6 8 -175.19612 0.00000 + 79 Torsion 7 2 6 8 -95.64563 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 152.1 + Time prior to 1st pass: 152.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343308490 -5.19D+01 2.98D-05 2.91D-07 152.7 + 1.49D-05 3.51D-07 + d= 0,ls=0.0,diis 2 -31.9343310528 -2.04D-07 5.05D-06 6.29D-09 153.2 + 2.35D-06 4.64D-09 + d= 0,ls=0.0,diis 3 -31.9343310527 9.37D-11 4.06D-06 5.38D-09 153.7 + 1.11D-06 4.00D-09 + + + Total DFT energy = -31.934331052694 + One electron energy = -78.900014641964 + Coulomb energy = 35.360557681707 + Exchange-Corr. energy = -8.392609554649 + Nuclear repulsion energy = 19.997735462212 + + Numeric. integr. density = 15.000000212173 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-3.5D-07 hess= 1.2D-07 energy= -31.934331 mode=accept + new step= 1.00 predicted energy= -31.934331 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 33 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10285941 0.96059416 1.41637471 + 2 h 1.0000 -1.36369150 0.15013051 0.48005717 + 3 h 1.0000 -0.82985465 -3.17880624 -0.61149684 + 4 h 1.0000 1.35928235 -0.20116085 0.53997363 + 5 li 3.0000 2.10910824 0.99984217 -0.67349857 + 6 li 3.0000 -0.15245220 -1.26832758 0.09351120 + 7 li 3.0000 -1.72468833 1.49360947 -0.76363197 + 8 h 1.0000 -0.06299034 -3.29185971 -0.61884004 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9977354622 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2026300172 0.0670065679 0.0150422990 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934331052694 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.194376 1.815260 2.676560 -0.000068 0.000021 0.000036 + 2 h -2.577003 0.283706 0.907177 -0.000027 0.000007 0.000047 + 3 h -1.568198 -6.007073 -1.155561 -0.000065 0.000019 0.000004 + 4 h 2.568671 -0.380139 1.020402 0.000062 0.000030 -0.000039 + 5 li 3.985637 1.889428 -1.272728 0.000009 -0.000026 0.000017 + 6 li -0.288093 -2.396792 0.176711 0.000034 -0.000010 -0.000056 + 7 li -3.259188 2.822513 -1.443055 0.000022 -0.000022 -0.000008 + 8 h -0.119034 -6.220713 -1.169438 0.000033 -0.000019 -0.000000 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 33 -31.93433105 -2.3D-07 0.00007 0.00001 0.00209 0.00581 155.0 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91946 0.00000 + 2 Stretch 1 4 1.92259 0.00002 + 3 Stretch 1 5 2.89727 0.00001 + 4 Stretch 1 6 2.60447 0.00002 + 5 Stretch 1 7 2.89421 -0.00001 + 6 Stretch 2 6 1.90487 0.00001 + 7 Stretch 2 7 1.86602 -0.00001 + 8 Stretch 3 8 0.77519 0.00007 + 9 Stretch 4 5 1.86471 -0.00002 + 10 Stretch 4 6 1.90355 0.00002 + 11 Stretch 6 8 2.14712 -0.00000 + 12 Bend 1 2 6 85.84677 0.00001 + 13 Bend 1 2 7 99.72568 -0.00000 + 14 Bend 1 4 5 99.80163 0.00001 + 15 Bend 1 4 6 85.79564 -0.00001 + 16 Bend 1 5 4 40.83641 0.00001 + 17 Bend 1 6 8 166.16195 0.00001 + 18 Bend 1 6 2 47.31154 -0.00000 + 19 Bend 1 6 4 47.40897 0.00000 + 20 Bend 1 7 2 40.81914 0.00000 + 21 Bend 2 1 4 91.24929 0.00000 + 22 Bend 2 1 5 100.54031 0.00000 + 23 Bend 2 1 6 46.84169 -0.00000 + 24 Bend 2 1 7 39.45517 -0.00000 + 25 Bend 2 6 8 142.71226 -0.00000 + 26 Bend 2 6 4 92.28804 0.00000 + 27 Bend 3 8 6 79.52498 -0.00001 + 28 Bend 4 1 5 39.36196 -0.00001 + 29 Bend 4 1 6 46.79539 0.00001 + 30 Bend 4 1 7 100.40385 -0.00000 + 31 Bend 4 6 8 124.96481 -0.00000 + 32 Bend 5 1 6 73.32739 -0.00000 + 33 Bend 5 1 7 83.76746 0.00000 + 34 Bend 5 4 6 121.85632 0.00000 + 35 Bend 6 1 7 73.32930 -0.00001 + 36 Bend 6 2 7 121.59354 -0.00001 + 37 Torsion 1 2 6 8 165.71961 0.00000 + 38 Torsion 1 2 6 4 -16.60695 -0.00000 + 39 Torsion 1 4 6 8 -165.13948 -0.00000 + 40 Torsion 1 4 6 2 16.58022 -0.00000 + 41 Torsion 1 5 4 6 91.13204 -0.00001 + 42 Torsion 1 6 8 3 127.71752 -0.00001 + 43 Torsion 1 6 2 7 98.86962 0.00000 + 44 Torsion 1 6 4 5 -98.93352 0.00000 + 45 Torsion 1 7 2 6 -91.09728 -0.00000 + 46 Torsion 2 1 4 5 105.18363 0.00000 + 47 Torsion 2 1 4 6 -16.44118 0.00000 + 48 Torsion 2 1 5 4 -78.93857 0.00000 + 49 Torsion 2 1 6 8 -141.33344 0.00001 + 50 Torsion 2 1 6 4 157.17580 0.00000 + 51 Torsion 2 6 8 3 -2.98844 -0.00000 + 52 Torsion 2 6 1 4 -157.17580 -0.00000 + 53 Torsion 2 6 1 5 -122.86126 -0.00001 + 54 Torsion 2 6 1 7 -34.50102 -0.00000 + 55 Torsion 2 6 4 5 -82.35331 -0.00000 + 56 Torsion 2 7 1 4 79.15211 0.00001 + 57 Torsion 2 7 1 5 114.97760 -0.00000 + 58 Torsion 2 7 1 6 40.55664 0.00000 + 59 Torsion 3 8 6 4 179.84866 0.00000 + 60 Torsion 4 1 2 6 16.42836 0.00000 + 61 Torsion 4 1 2 7 -104.93628 0.00001 + 62 Torsion 4 1 6 8 61.49076 0.00001 + 63 Torsion 4 5 1 6 -40.38406 -0.00001 + 64 Torsion 4 5 1 7 -114.80707 0.00000 + 65 Torsion 4 6 1 5 34.31454 -0.00001 + 66 Torsion 4 6 1 7 122.67478 -0.00000 + 67 Torsion 4 6 2 7 82.26267 0.00000 + 68 Torsion 5 1 2 6 54.93336 -0.00001 + 69 Torsion 5 1 2 7 -66.43128 -0.00000 + 70 Torsion 5 1 4 6 -121.62481 -0.00000 + 71 Torsion 5 1 6 8 95.80530 -0.00000 + 72 Torsion 5 4 1 6 121.62481 0.00000 + 73 Torsion 5 4 1 7 66.55522 0.00000 + 74 Torsion 5 4 6 8 95.92700 -0.00000 + 75 Torsion 6 1 2 7 -121.36464 0.00001 + 76 Torsion 6 2 1 7 121.36464 -0.00001 + 77 Torsion 6 4 1 7 -55.06959 0.00000 + 78 Torsion 7 1 6 8 -175.83446 0.00000 + 79 Torsion 7 2 6 8 -95.41077 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 155.1 + Time prior to 1st pass: 155.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343310698 -5.19D+01 1.71D-05 2.00D-07 155.6 + 9.79D-06 2.11D-07 + d= 0,ls=0.0,diis 2 -31.9343311780 -1.08D-07 3.60D-06 2.02D-09 156.1 + 1.39D-06 1.37D-09 + d= 0,ls=0.0,diis 3 -31.9343311776 3.89D-10 3.01D-06 1.82D-09 156.6 + 6.69D-07 1.13D-09 + + + Total DFT energy = -31.934331177641 + One electron energy = -78.897568144072 + Coulomb energy = 35.359358604657 + Exchange-Corr. energy = -8.392622889792 + Nuclear repulsion energy = 19.996501251567 + + Numeric. integr. density = 15.000000224275 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.9D-07 hess= 6.1D-08 energy= -31.934331 mode=accept + new step= 1.00 predicted energy= -31.934331 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 34 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10271578 0.96130388 1.41596377 + 2 h 1.0000 -1.36385326 0.15074921 0.48025832 + 3 h 1.0000 -0.82943870 -3.18062302 -0.60954198 + 4 h 1.0000 1.35874350 -0.20140786 0.54001026 + 5 li 3.0000 2.10965304 0.99930180 -0.67327892 + 6 li 3.0000 -0.15309685 -1.26831542 0.09393678 + 7 li 3.0000 -1.72472222 1.49426815 -0.76348891 + 8 h 1.0000 -0.06242833 -3.29125481 -0.62141004 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9965012516 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2015817472 0.0701820191 0.0164684701 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934331177641 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.194105 1.816601 2.675784 -0.000078 0.000029 0.000033 + 2 h -2.577309 0.284875 0.907557 -0.000018 0.000010 0.000056 + 3 h -1.567412 -6.010506 -1.151867 0.000029 -0.000006 0.000000 + 4 h 2.567653 -0.380606 1.020471 0.000051 0.000023 -0.000036 + 5 li 3.986666 1.888407 -1.272313 0.000016 -0.000021 0.000011 + 6 li -0.289311 -2.396769 0.177515 0.000038 -0.000008 -0.000056 + 7 li -3.259252 2.823757 -1.442785 0.000025 -0.000020 -0.000006 + 8 h -0.117972 -6.219570 -1.174295 -0.000062 -0.000007 -0.000002 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 34 -31.93433118 -1.2D-07 0.00003 0.00001 0.00162 0.00485 157.9 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91921 -0.00000 + 2 Stretch 1 4 1.92271 0.00002 + 3 Stretch 1 5 2.89727 0.00001 + 4 Stretch 1 6 2.60469 0.00002 + 5 Stretch 1 7 2.89372 -0.00001 + 6 Stretch 2 6 1.90497 0.00001 + 7 Stretch 2 7 1.86606 -0.00001 + 8 Stretch 3 8 0.77504 -0.00003 + 9 Stretch 4 5 1.86484 -0.00001 + 10 Stretch 4 6 1.90340 0.00002 + 11 Stretch 6 8 2.14761 0.00001 + 12 Bend 1 2 6 85.85997 0.00001 + 13 Bend 1 2 7 99.70980 -0.00000 + 14 Bend 1 4 5 99.79311 0.00000 + 15 Bend 1 4 6 85.80566 -0.00001 + 16 Bend 1 5 4 40.84058 0.00001 + 17 Bend 1 6 8 166.22224 0.00001 + 18 Bend 1 6 2 47.29933 -0.00001 + 19 Bend 1 6 4 47.40824 0.00000 + 20 Bend 1 7 2 40.82362 0.00000 + 21 Bend 2 1 4 91.24188 0.00000 + 22 Bend 2 1 5 100.56163 0.00000 + 23 Bend 2 1 6 46.84070 -0.00000 + 24 Bend 2 1 7 39.46658 0.00000 + 25 Bend 2 6 8 142.75602 0.00000 + 26 Bend 2 6 4 92.27813 -0.00000 + 27 Bend 3 8 6 79.55225 0.00000 + 28 Bend 4 1 5 39.36631 -0.00001 + 29 Bend 4 1 6 46.78610 0.00000 + 30 Bend 4 1 7 100.41603 -0.00000 + 31 Bend 4 6 8 124.92589 0.00000 + 32 Bend 5 1 6 73.33683 -0.00000 + 33 Bend 5 1 7 83.79553 0.00000 + 34 Bend 5 4 6 121.88803 0.00000 + 35 Bend 6 1 7 73.34311 -0.00000 + 36 Bend 6 2 7 121.60601 -0.00001 + 37 Torsion 1 2 6 8 165.89333 0.00000 + 38 Torsion 1 2 6 4 -16.59823 -0.00000 + 39 Torsion 1 4 6 8 -165.27055 -0.00001 + 40 Torsion 1 4 6 2 16.56836 -0.00000 + 41 Torsion 1 5 4 6 91.14452 -0.00001 + 42 Torsion 1 6 8 3 127.74040 -0.00001 + 43 Torsion 1 6 2 7 98.85931 0.00000 + 44 Torsion 1 6 4 5 -98.93042 0.00000 + 45 Torsion 1 7 2 6 -91.10543 -0.00001 + 46 Torsion 2 1 4 5 105.22586 0.00000 + 47 Torsion 2 1 4 6 -16.43254 0.00000 + 48 Torsion 2 1 5 4 -78.90106 0.00000 + 49 Torsion 2 1 6 8 -141.72997 0.00001 + 50 Torsion 2 1 6 4 157.18766 0.00000 + 51 Torsion 2 6 8 3 -3.48708 -0.00000 + 52 Torsion 2 6 1 4 -157.18766 -0.00000 + 53 Torsion 2 6 1 5 -122.88556 -0.00001 + 54 Torsion 2 6 1 7 -34.50166 -0.00001 + 55 Torsion 2 6 4 5 -82.36206 -0.00000 + 56 Torsion 2 7 1 4 79.12934 0.00001 + 57 Torsion 2 7 1 5 114.96733 0.00000 + 58 Torsion 2 7 1 6 40.54479 0.00000 + 59 Torsion 3 8 6 4 179.54987 0.00000 + 60 Torsion 4 1 2 6 16.41744 0.00000 + 61 Torsion 4 1 2 7 -104.96162 0.00001 + 62 Torsion 4 1 6 8 61.08237 0.00001 + 63 Torsion 4 5 1 6 -40.35664 -0.00000 + 64 Torsion 4 5 1 7 -114.78591 0.00000 + 65 Torsion 4 6 1 5 34.30210 -0.00001 + 66 Torsion 4 6 1 7 122.68600 -0.00000 + 67 Torsion 4 6 2 7 82.26109 0.00000 + 68 Torsion 5 1 2 6 54.92068 -0.00001 + 69 Torsion 5 1 2 7 -66.45838 -0.00000 + 70 Torsion 5 1 4 6 -121.65840 -0.00000 + 71 Torsion 5 1 6 8 95.38447 -0.00000 + 72 Torsion 5 4 1 6 121.65840 0.00000 + 73 Torsion 5 4 1 7 66.59000 0.00000 + 74 Torsion 5 4 6 8 95.79903 -0.00000 + 75 Torsion 6 1 2 7 -121.37906 0.00001 + 76 Torsion 6 2 1 7 121.37906 -0.00001 + 77 Torsion 6 4 1 7 -55.06840 -0.00000 + 78 Torsion 7 1 6 8 -176.23163 0.00000 + 79 Torsion 7 2 6 8 -95.24735 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 158.0 + Time prior to 1st pass: 158.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343312357 -5.19D+01 1.75D-05 1.33D-07 158.6 + 1.04D-05 1.43D-07 + d= 0,ls=0.0,diis 2 -31.9343313129 -7.72D-08 7.40D-06 3.67D-09 159.0 + 1.89D-06 2.09D-09 + d= 0,ls=0.0,diis 3 -31.9343313089 3.94D-09 5.67D-06 5.46D-09 159.5 + 1.06D-06 3.10D-09 + + + Total DFT energy = -31.934331308913 + One electron energy = -78.895440989323 + Coulomb energy = 35.358355039021 + Exchange-Corr. energy = -8.392642575485 + Nuclear repulsion energy = 19.995397216874 + + Numeric. integr. density = 15.000000212319 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.1D-07 hess= 8.1D-08 energy= -31.934331 mode=accept + new step= 1.00 predicted energy= -31.934331 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 35 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10271445 0.96188859 1.41556725 + 2 h 1.0000 -1.36396441 0.15142042 0.48025500 + 3 h 1.0000 -0.82882589 -3.18228949 -0.60809764 + 4 h 1.0000 1.35805182 -0.20178915 0.54009942 + 5 li 3.0000 2.10995508 0.99866871 -0.67322357 + 6 li 3.0000 -0.15381329 -1.26833930 0.09444097 + 7 li 3.0000 -1.72482724 1.49529086 -0.76320815 + 8 h 1.0000 -0.06171754 -3.29082873 -0.62338399 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9953972169 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1996135715 0.0737742254 0.0181456842 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934331308913 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.194102 1.817706 2.675034 -0.000082 0.000031 0.000029 + 2 h -2.577519 0.286143 0.907550 -0.000006 0.000008 0.000059 + 3 h -1.566254 -6.013655 -1.149138 0.000121 -0.000028 -0.000004 + 4 h 2.566346 -0.381326 1.020640 0.000029 0.000013 -0.000029 + 5 li 3.987237 1.887210 -1.272208 0.000022 -0.000013 0.000002 + 6 li -0.290665 -2.396814 0.178468 0.000046 -0.000001 -0.000051 + 7 li -3.259451 2.825690 -1.442254 0.000025 -0.000014 -0.000005 + 8 h -0.116629 -6.218765 -1.178025 -0.000155 0.000004 -0.000002 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 35 -31.93433131 -1.3D-07 0.00012 0.00002 0.00143 0.00373 160.8 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91907 -0.00001 + 2 Stretch 1 4 1.92262 0.00002 + 3 Stretch 1 5 2.89714 0.00002 + 4 Stretch 1 6 2.60482 0.00002 + 5 Stretch 1 7 2.89335 -0.00001 + 6 Stretch 2 6 1.90500 0.00001 + 7 Stretch 2 7 1.86612 -0.00000 + 8 Stretch 3 8 0.77490 -0.00012 + 9 Stretch 4 5 1.86510 -0.00000 + 10 Stretch 4 6 1.90312 0.00002 + 11 Stretch 6 8 2.14807 0.00002 + 12 Bend 1 2 6 85.86867 0.00001 + 13 Bend 1 2 7 99.69571 -0.00000 + 14 Bend 1 4 5 99.78087 0.00000 + 15 Bend 1 4 6 85.82130 -0.00001 + 16 Bend 1 5 4 40.84239 0.00000 + 17 Bend 1 6 8 166.26413 0.00001 + 18 Bend 1 6 2 47.29214 -0.00001 + 19 Bend 1 6 4 47.40343 0.00000 + 20 Bend 1 7 2 40.82821 0.00000 + 21 Bend 2 1 4 91.23025 0.00000 + 22 Bend 2 1 5 100.57255 0.00000 + 23 Bend 2 1 6 46.83919 -0.00000 + 24 Bend 2 1 7 39.47608 0.00000 + 25 Bend 2 6 8 142.80874 0.00000 + 26 Bend 2 6 4 92.26683 -0.00000 + 27 Bend 3 8 6 79.57696 0.00001 + 28 Bend 4 1 5 39.37674 -0.00001 + 29 Bend 4 1 6 46.77527 0.00000 + 30 Bend 4 1 7 100.43401 -0.00000 + 31 Bend 4 6 8 124.87942 0.00000 + 32 Bend 5 1 6 73.34724 -0.00000 + 33 Bend 5 1 7 83.82056 0.00000 + 34 Bend 5 4 6 121.91320 0.00000 + 35 Bend 6 1 7 73.36425 -0.00000 + 36 Bend 6 2 7 121.64114 -0.00001 + 37 Torsion 1 2 6 8 166.05038 0.00000 + 38 Torsion 1 2 6 4 -16.59608 0.00000 + 39 Torsion 1 4 6 8 -165.38417 -0.00001 + 40 Torsion 1 4 6 2 16.56556 -0.00000 + 41 Torsion 1 5 4 6 91.16017 -0.00000 + 42 Torsion 1 6 8 3 127.85288 -0.00001 + 43 Torsion 1 6 2 7 98.84889 0.00000 + 44 Torsion 1 6 4 5 -98.92627 0.00000 + 45 Torsion 1 7 2 6 -91.11346 -0.00001 + 46 Torsion 2 1 4 5 105.25480 0.00000 + 47 Torsion 2 1 4 6 -16.43137 0.00000 + 48 Torsion 2 1 5 4 -78.87257 0.00000 + 49 Torsion 2 1 6 8 -142.14256 0.00001 + 50 Torsion 2 1 6 4 157.18864 0.00000 + 51 Torsion 2 6 8 3 -3.89936 -0.00000 + 52 Torsion 2 6 1 4 -157.18864 -0.00000 + 53 Torsion 2 6 1 5 -122.89168 -0.00001 + 54 Torsion 2 6 1 7 -34.48984 -0.00001 + 55 Torsion 2 6 4 5 -82.36072 -0.00000 + 56 Torsion 2 7 1 4 79.09153 0.00001 + 57 Torsion 2 7 1 5 114.94478 0.00000 + 58 Torsion 2 7 1 6 40.51901 0.00000 + 59 Torsion 3 8 6 4 179.32466 0.00000 + 60 Torsion 4 1 2 6 16.41368 -0.00000 + 61 Torsion 4 1 2 7 -105.00210 0.00001 + 62 Torsion 4 1 6 8 60.66880 0.00001 + 63 Torsion 4 5 1 6 -40.33081 -0.00000 + 64 Torsion 4 5 1 7 -114.77484 0.00000 + 65 Torsion 4 6 1 5 34.29696 -0.00001 + 66 Torsion 4 6 1 7 122.69880 -0.00000 + 67 Torsion 4 6 2 7 82.25281 0.00000 + 68 Torsion 5 1 2 6 54.92238 -0.00001 + 69 Torsion 5 1 2 7 -66.49340 -0.00000 + 70 Torsion 5 1 4 6 -121.68616 -0.00000 + 71 Torsion 5 1 6 8 94.96576 -0.00000 + 72 Torsion 5 4 1 6 121.68616 0.00000 + 73 Torsion 5 4 1 7 66.61573 -0.00000 + 74 Torsion 5 4 6 8 95.68956 -0.00001 + 75 Torsion 6 1 2 7 -121.41578 0.00001 + 76 Torsion 6 2 1 7 121.41578 -0.00001 + 77 Torsion 6 4 1 7 -55.07043 -0.00000 + 78 Torsion 7 1 6 8 -176.63240 0.00000 + 79 Torsion 7 2 6 8 -95.10073 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 160.9 + Time prior to 1st pass: 160.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343313990 -5.19D+01 3.59D-05 1.71D-07 161.5 + 1.95D-05 2.06D-07 + d= 0,ls=0.0,diis 2 -31.9343315316 -1.33D-07 1.90D-05 2.19D-08 161.9 + 4.28D-06 1.18D-08 + d= 0,ls=0.0,diis 3 -31.9343315176 1.40D-08 1.30D-05 2.72D-08 162.4 + 2.29D-06 1.52D-08 + d= 0,ls=0.0,diis 4 -31.9343315630 -4.54D-08 1.55D-06 4.29D-10 162.9 + 3.67D-07 2.69D-10 + d= 0,ls=0.0,diis 5 -31.9343315637 -7.15D-10 4.34D-07 2.68D-11 163.4 + 1.15D-07 1.65D-11 + + + Total DFT energy = -31.934331563680 + One electron energy = -78.892248349703 + Coulomb energy = 35.356817768487 + Exchange-Corr. energy = -8.392654880819 + Nuclear repulsion energy = 19.993753898354 + + Numeric. integr. density = 15.000000166698 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-4.0D-07 hess= 1.4D-07 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 36 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10294841 0.96280593 1.41476381 + 2 h 1.0000 -1.36433014 0.15256020 0.48016930 + 3 h 1.0000 -0.82736357 -3.18432717 -0.60739244 + 4 h 1.0000 1.35674168 -0.20269497 0.54004327 + 5 li 3.0000 2.11031140 0.99716678 -0.67336514 + 6 li 3.0000 -0.15535667 -1.26845828 0.09541238 + 7 li 3.0000 -1.72528124 1.49746215 -0.76233472 + 8 h 1.0000 -0.06009690 -3.29049270 -0.62484717 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9937538984 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1942955250 0.0793213605 0.0215465645 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934331563680 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.194544 1.819439 2.673516 -0.000078 0.000035 0.000024 + 2 h -2.578210 0.288297 0.907388 0.000007 0.000001 0.000061 + 3 h -1.563490 -6.017506 -1.147805 0.000200 -0.000050 -0.000009 + 4 h 2.563870 -0.383038 1.020534 -0.000006 0.000000 -0.000017 + 5 li 3.987910 1.884372 -1.272476 0.000028 -0.000004 -0.000009 + 6 li -0.293582 -2.397039 0.180303 0.000061 0.000004 -0.000043 + 7 li -3.260309 2.829793 -1.440604 0.000022 0.000001 -0.000004 + 8 h -0.113567 -6.218130 -1.180790 -0.000233 0.000013 -0.000003 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 36 -31.93433156 -2.5D-07 0.00021 0.00002 0.00206 0.00410 164.7 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91908 -0.00001 + 2 Stretch 1 4 1.92238 0.00002 + 3 Stretch 1 5 2.89672 0.00002 + 4 Stretch 1 6 2.60499 0.00002 + 5 Stretch 1 7 2.89276 -0.00001 + 6 Stretch 2 6 1.90498 0.00001 + 7 Stretch 2 7 1.86624 0.00000 + 8 Stretch 3 8 0.77477 -0.00021 + 9 Stretch 4 5 1.86545 0.00001 + 10 Stretch 4 6 1.90263 0.00001 + 11 Stretch 6 8 2.14860 0.00004 + 12 Bend 1 2 6 85.87558 0.00001 + 13 Bend 1 2 7 99.66287 -0.00001 + 14 Bend 1 4 5 99.75764 0.00000 + 15 Bend 1 4 6 85.84854 0.00000 + 16 Bend 1 5 4 40.84680 0.00000 + 17 Bend 1 6 8 166.28006 0.00001 + 18 Bend 1 6 2 47.28927 -0.00001 + 19 Bend 1 6 4 47.39379 0.00000 + 20 Bend 1 7 2 40.84364 -0.00000 + 21 Bend 2 1 4 91.20858 -0.00000 + 22 Bend 2 1 5 100.59010 0.00000 + 23 Bend 2 1 6 46.83515 0.00000 + 24 Bend 2 1 7 39.49349 0.00001 + 25 Bend 2 6 8 142.92555 0.00001 + 26 Bend 2 6 4 92.25390 -0.00001 + 27 Bend 3 8 6 79.60609 0.00002 + 28 Bend 4 1 5 39.39556 -0.00000 + 29 Bend 4 1 6 46.75767 -0.00000 + 30 Bend 4 1 7 100.47492 -0.00000 + 31 Bend 4 6 8 124.76847 0.00000 + 32 Bend 5 1 6 73.36816 -0.00000 + 33 Bend 5 1 7 83.87199 -0.00000 + 34 Bend 5 4 6 121.96012 0.00000 + 35 Bend 6 1 7 73.40944 0.00000 + 36 Bend 6 2 7 121.72492 -0.00001 + 37 Torsion 1 2 6 8 166.25621 0.00000 + 38 Torsion 1 2 6 4 -16.59643 0.00000 + 39 Torsion 1 4 6 8 -165.52533 -0.00001 + 40 Torsion 1 4 6 2 16.56775 -0.00000 + 41 Torsion 1 5 4 6 91.18678 0.00000 + 42 Torsion 1 6 8 3 128.33122 -0.00001 + 43 Torsion 1 6 2 7 98.81645 -0.00000 + 44 Torsion 1 6 4 5 -98.91690 -0.00000 + 45 Torsion 1 7 2 6 -91.11661 -0.00001 + 46 Torsion 2 1 4 5 105.30437 0.00000 + 47 Torsion 2 1 4 6 -16.43322 0.00000 + 48 Torsion 2 1 5 4 -78.82285 0.00000 + 49 Torsion 2 1 6 8 -142.85170 0.00001 + 50 Torsion 2 1 6 4 157.18421 0.00000 + 51 Torsion 2 6 8 3 -4.27358 -0.00000 + 52 Torsion 2 6 1 4 -157.18421 -0.00000 + 53 Torsion 2 6 1 5 -122.89755 -0.00000 + 54 Torsion 2 6 1 7 -34.45920 -0.00001 + 55 Torsion 2 6 4 5 -82.34915 -0.00001 + 56 Torsion 2 7 1 4 79.01157 0.00000 + 57 Torsion 2 7 1 5 114.89157 -0.00000 + 58 Torsion 2 7 1 6 40.45964 0.00000 + 59 Torsion 3 8 6 4 179.19705 0.00000 + 60 Torsion 4 1 2 6 16.41177 -0.00000 + 61 Torsion 4 1 2 7 -105.08944 0.00000 + 62 Torsion 4 1 6 8 59.96409 0.00000 + 63 Torsion 4 5 1 6 -40.28451 0.00000 + 64 Torsion 4 5 1 7 -114.76071 -0.00000 + 65 Torsion 4 6 1 5 34.28666 -0.00000 + 66 Torsion 4 6 1 7 122.72501 -0.00000 + 67 Torsion 4 6 2 7 82.22002 0.00000 + 68 Torsion 5 1 2 6 54.93055 -0.00001 + 69 Torsion 5 1 2 7 -66.57066 0.00000 + 70 Torsion 5 1 4 6 -121.73759 -0.00000 + 71 Torsion 5 1 6 8 94.25076 0.00000 + 72 Torsion 5 4 1 6 121.73759 0.00000 + 73 Torsion 5 4 1 7 66.66114 -0.00000 + 74 Torsion 5 4 6 8 95.55777 -0.00001 + 75 Torsion 6 1 2 7 -121.50122 0.00001 + 76 Torsion 6 2 1 7 121.50122 -0.00001 + 77 Torsion 6 4 1 7 -55.07645 -0.00000 + 78 Torsion 7 1 6 8 -177.31090 -0.00000 + 79 Torsion 7 2 6 8 -94.92734 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 164.8 + Time prior to 1st pass: 164.8 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343314772 -5.19D+01 6.96D-05 4.34D-07 165.3 + 3.48D-05 5.66D-07 + d= 0,ls=0.0,diis 2 -31.9343318507 -3.74D-07 3.68D-05 7.88D-08 165.8 + 8.17D-06 4.15D-08 + d= 0,ls=0.0,diis 3 -31.9343318104 4.03D-08 2.44D-05 9.31D-08 166.3 + 4.15D-06 5.23D-08 + d= 0,ls=0.0,diis 4 -31.9343319672 -1.57D-07 2.34D-06 1.07D-09 166.8 + 6.42D-07 6.90D-10 + d= 0,ls=0.0,diis 5 -31.9343319690 -1.73D-09 6.58D-07 7.24D-11 167.2 + 1.97D-07 4.91D-11 + + + Total DFT energy = -31.934331968963 + One electron energy = -78.889386622550 + Coulomb energy = 35.355513786612 + Exchange-Corr. energy = -8.392673701446 + Nuclear repulsion energy = 19.992214568421 + + Numeric. integr. density = 15.000000202476 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-6.5D-07 hess= 2.5D-07 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 37 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10373638 0.96434937 1.41328777 + 2 h 1.0000 -1.36511833 0.15400808 0.48025667 + 3 h 1.0000 -0.82464303 -3.18536372 -0.60982670 + 4 h 1.0000 1.35476026 -0.20432392 0.53979962 + 5 li 3.0000 2.11063253 0.99404425 -0.67409093 + 6 li 3.0000 -0.15809939 -1.26882875 0.09765690 + 7 li 3.0000 -1.72646031 1.50053374 -0.76069391 + 8 h 1.0000 -0.05723515 -3.29039713 -0.62394013 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9922145684 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1836651148 0.0835620744 0.0279092695 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934331968963 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.196033 1.822356 2.670727 -0.000063 0.000037 0.000017 + 2 h -2.579700 0.291033 0.907554 0.000020 -0.000024 0.000053 + 3 h -1.558349 -6.019465 -1.152405 0.000255 -0.000062 -0.000011 + 4 h 2.560126 -0.386116 1.020073 -0.000054 -0.000013 -0.000005 + 5 li 3.988517 1.878471 -1.273847 0.000032 0.000003 -0.000021 + 6 li -0.298765 -2.397739 0.184545 0.000076 0.000016 -0.000024 + 7 li -3.262537 2.835598 -1.437503 0.000017 0.000024 -0.000005 + 8 h -0.108159 -6.217949 -1.179076 -0.000285 0.000019 -0.000005 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 37 -31.93433197 -4.1D-07 0.00026 0.00003 0.00334 0.00592 168.6 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91957 -0.00001 + 2 Stretch 1 4 1.92194 0.00001 + 3 Stretch 1 5 2.89580 0.00002 + 4 Stretch 1 6 2.60510 0.00001 + 5 Stretch 1 7 2.89194 -0.00001 + 6 Stretch 2 6 1.90466 0.00001 + 7 Stretch 2 7 1.86646 0.00001 + 8 Stretch 3 8 0.77469 -0.00026 + 9 Stretch 4 5 1.86573 0.00002 + 10 Stretch 4 6 1.90195 -0.00001 + 11 Stretch 6 8 2.14886 0.00004 + 12 Bend 1 2 6 85.87532 0.00001 + 13 Bend 1 2 7 99.59939 -0.00001 + 14 Bend 1 4 5 99.72042 -0.00000 + 15 Bend 1 4 6 85.88420 0.00001 + 16 Bend 1 5 4 40.85668 -0.00000 + 17 Bend 1 6 8 166.24561 0.00001 + 18 Bend 1 6 2 47.30230 -0.00001 + 19 Bend 1 6 4 47.37973 0.00000 + 20 Bend 1 7 2 40.87950 -0.00000 + 21 Bend 2 1 4 91.17350 -0.00001 + 22 Bend 2 1 5 100.61873 -0.00000 + 23 Bend 2 1 6 46.82238 0.00000 + 24 Bend 2 1 7 39.52111 0.00001 + 25 Bend 2 6 8 143.12779 0.00001 + 26 Bend 2 6 4 92.25077 -0.00001 + 27 Bend 3 8 6 79.62067 0.00002 + 28 Bend 4 1 5 39.42289 0.00000 + 29 Bend 4 1 6 46.73607 -0.00001 + 30 Bend 4 1 7 100.54623 -0.00000 + 31 Bend 4 6 8 124.55969 0.00000 + 32 Bend 5 1 6 73.40601 -0.00000 + 33 Bend 5 1 7 83.96245 -0.00000 + 34 Bend 5 4 6 122.03908 0.00000 + 35 Bend 6 1 7 73.48204 0.00001 + 36 Bend 6 2 7 121.87462 -0.00000 + 37 Torsion 1 2 6 8 166.51776 0.00000 + 38 Torsion 1 2 6 4 -16.59979 0.00000 + 39 Torsion 1 4 6 8 -165.69240 -0.00001 + 40 Torsion 1 4 6 2 16.57854 -0.00001 + 41 Torsion 1 5 4 6 91.22053 0.00001 + 42 Torsion 1 6 8 3 129.61990 -0.00001 + 43 Torsion 1 6 2 7 98.74499 -0.00000 + 44 Torsion 1 6 4 5 -98.89711 -0.00000 + 45 Torsion 1 7 2 6 -91.10392 -0.00001 + 46 Torsion 2 1 4 5 105.38587 0.00000 + 47 Torsion 2 1 4 6 -16.43666 0.00000 + 48 Torsion 2 1 5 4 -78.74078 0.00001 + 49 Torsion 2 1 6 8 -143.95770 0.00001 + 50 Torsion 2 1 6 4 157.17396 0.00000 + 51 Torsion 2 6 8 3 -4.27007 -0.00000 + 52 Torsion 2 6 1 4 -157.17396 -0.00000 + 53 Torsion 2 6 1 5 -122.90819 -0.00000 + 54 Torsion 2 6 1 7 -34.40393 -0.00001 + 55 Torsion 2 6 4 5 -82.31857 -0.00001 + 56 Torsion 2 7 1 4 78.87550 -0.00000 + 57 Torsion 2 7 1 5 114.79647 -0.00000 + 58 Torsion 2 7 1 6 40.35229 0.00000 + 59 Torsion 3 8 6 4 179.51346 0.00000 + 60 Torsion 4 1 2 6 16.41275 -0.00000 + 61 Torsion 4 1 2 7 -105.23905 -0.00000 + 62 Torsion 4 1 6 8 58.86834 0.00000 + 63 Torsion 4 5 1 6 -40.21320 0.00001 + 64 Torsion 4 5 1 7 -114.73880 -0.00000 + 65 Torsion 4 6 1 5 34.26577 0.00000 + 66 Torsion 4 6 1 7 122.77003 -0.00000 + 67 Torsion 4 6 2 7 82.14520 -0.00000 + 68 Torsion 5 1 2 6 54.94447 -0.00000 + 69 Torsion 5 1 2 7 -66.70733 -0.00000 + 70 Torsion 5 1 4 6 -121.82252 -0.00000 + 71 Torsion 5 1 6 8 93.13411 0.00000 + 72 Torsion 5 4 1 6 121.82252 0.00000 + 73 Torsion 5 4 1 7 66.73770 -0.00000 + 74 Torsion 5 4 6 8 95.41049 -0.00001 + 75 Torsion 6 1 2 7 -121.65180 0.00000 + 76 Torsion 6 2 1 7 121.65180 -0.00000 + 77 Torsion 6 4 1 7 -55.08483 -0.00001 + 78 Torsion 7 1 6 8 -178.36163 -0.00000 + 79 Torsion 7 2 6 8 -94.73725 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 168.7 + Time prior to 1st pass: 168.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343313145 -5.19D+01 9.54D-05 1.33D-06 169.2 + 4.60D-05 1.54D-06 + d= 0,ls=0.0,diis 2 -31.9343322228 -9.08D-07 4.96D-05 1.22D-07 169.7 + 1.13D-05 6.48D-08 + d= 0,ls=0.0,diis 3 -31.9343320909 1.32D-07 3.40D-05 1.85D-07 170.2 + 5.88D-06 1.04D-07 + d= 0,ls=0.0,diis 4 -31.9343324015 -3.11D-07 2.99D-06 1.80D-09 170.7 + 8.91D-07 1.20D-09 + d= 0,ls=0.0,diis 5 -31.9343324043 -2.88D-09 7.87D-07 1.14D-10 171.2 + 2.44D-07 8.26D-11 + + + Total DFT energy = -31.934332404340 + One electron energy = -78.887705607235 + Coulomb energy = 35.354760827677 + Exchange-Corr. energy = -8.392658463761 + Nuclear repulsion energy = 19.991270838980 + + Numeric. integr. density = 15.000000309904 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-7.5D-07 hess= 3.1D-07 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 38 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10498691 0.96592612 1.41141828 + 2 h 1.0000 -1.36642751 0.15550341 0.48044944 + 3 h 1.0000 -0.82097144 -3.18464679 -0.61577287 + 4 h 1.0000 1.35260119 -0.20650650 0.53907537 + 5 li 3.0000 2.11084987 0.98979773 -0.67524160 + 6 li 3.0000 -0.16172322 -1.26937257 0.10031074 + 7 li 3.0000 -1.72825711 1.50411861 -0.75831882 + 8 h 1.0000 -0.05348572 -3.29079810 -0.61947125 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9912708390 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1687258685 0.0849652895 0.0355013285 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332404340 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.198397 1.825336 2.667194 -0.000036 0.000039 0.000012 + 2 h -2.582174 0.293859 0.907918 0.000017 -0.000056 0.000034 + 3 h -1.551411 -6.018110 -1.163642 0.000187 -0.000044 -0.000007 + 4 h 2.556046 -0.390241 1.018705 -0.000087 -0.000016 -0.000003 + 5 li 3.988928 1.870446 -1.276022 0.000029 -0.000000 -0.000022 + 6 li -0.305613 -2.398766 0.189560 0.000086 0.000018 -0.000003 + 7 li -3.265932 2.842372 -1.433015 0.000011 0.000048 -0.000003 + 8 h -0.101073 -6.218707 -1.170631 -0.000208 0.000011 -0.000008 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 38 -31.93433240 -4.4D-07 0.00019 0.00002 0.00501 0.01125 172.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92056 -0.00001 + 2 Stretch 1 4 1.92149 0.00000 + 3 Stretch 1 5 2.89451 0.00001 + 4 Stretch 1 6 2.60513 0.00000 + 5 Stretch 1 7 2.89105 -0.00000 + 6 Stretch 2 6 1.90423 0.00001 + 7 Stretch 2 7 1.86661 0.00002 + 8 Stretch 3 8 0.77480 -0.00019 + 9 Stretch 4 5 1.86565 0.00002 + 10 Stretch 4 6 1.90141 -0.00002 + 11 Stretch 6 8 2.14848 0.00003 + 12 Bend 1 2 6 85.86088 0.00000 + 13 Bend 1 2 7 99.51657 -0.00001 + 14 Bend 1 4 5 99.67910 -0.00000 + 15 Bend 1 4 6 85.91287 0.00001 + 16 Bend 1 5 4 40.87332 -0.00000 + 17 Bend 1 6 8 166.10723 0.00000 + 18 Bend 1 6 2 47.33253 -0.00001 + 19 Bend 1 6 4 47.36670 0.00000 + 20 Bend 1 7 2 40.93245 -0.00000 + 21 Bend 2 1 4 91.14073 -0.00001 + 22 Bend 2 1 5 100.65857 -0.00000 + 23 Bend 2 1 6 46.80659 0.00000 + 24 Bend 2 1 7 39.55098 0.00001 + 25 Bend 2 6 8 143.39548 0.00000 + 26 Bend 2 6 4 92.26457 -0.00001 + 27 Bend 3 8 6 79.60666 0.00001 + 28 Bend 4 1 5 39.44758 0.00001 + 29 Bend 4 1 6 46.72043 -0.00001 + 30 Bend 4 1 7 100.63723 -0.00000 + 31 Bend 4 6 8 124.27156 0.00000 + 32 Bend 5 1 6 73.45363 -0.00001 + 33 Bend 5 1 7 84.07985 -0.00001 + 34 Bend 5 4 6 122.13579 0.00000 + 35 Bend 6 1 7 73.56663 0.00001 + 36 Bend 6 2 7 122.05762 0.00000 + 37 Torsion 1 2 6 8 166.69125 0.00000 + 38 Torsion 1 2 6 4 -16.60541 0.00000 + 39 Torsion 1 4 6 8 -165.78211 -0.00000 + 40 Torsion 1 4 6 2 16.59602 -0.00000 + 41 Torsion 1 5 4 6 91.24656 0.00001 + 42 Torsion 1 6 8 3 131.53044 -0.00000 + 43 Torsion 1 6 2 7 98.64249 -0.00001 + 44 Torsion 1 6 4 5 -98.86866 -0.00000 + 45 Torsion 1 7 2 6 -91.06773 -0.00000 + 46 Torsion 2 1 4 5 105.48323 0.00000 + 47 Torsion 2 1 4 6 -16.44102 0.00000 + 48 Torsion 2 1 5 4 -78.64708 0.00001 + 49 Torsion 2 1 6 8 -145.13224 0.00000 + 50 Torsion 2 1 6 4 157.16121 0.00000 + 51 Torsion 2 6 8 3 -3.64327 -0.00000 + 52 Torsion 2 6 1 4 -157.16121 -0.00000 + 53 Torsion 2 6 1 5 -122.92772 0.00000 + 54 Torsion 2 6 1 7 -34.33464 -0.00001 + 55 Torsion 2 6 4 5 -82.27264 -0.00001 + 56 Torsion 2 7 1 4 78.71923 -0.00001 + 57 Torsion 2 7 1 5 114.68218 -0.00001 + 58 Torsion 2 7 1 6 40.22318 -0.00000 + 59 Torsion 3 8 6 4 -179.65608 0.00000 + 60 Torsion 4 1 2 6 16.41713 -0.00001 + 61 Torsion 4 1 2 7 -105.41647 -0.00001 + 62 Torsion 4 1 6 8 57.70655 0.00000 + 63 Torsion 4 5 1 6 -40.13540 0.00001 + 64 Torsion 4 5 1 7 -114.71517 -0.00000 + 65 Torsion 4 6 1 5 34.23349 0.00000 + 66 Torsion 4 6 1 7 122.82657 -0.00000 + 67 Torsion 4 6 2 7 82.03708 -0.00001 + 68 Torsion 5 1 2 6 54.95731 -0.00000 + 69 Torsion 5 1 2 7 -66.87629 -0.00000 + 70 Torsion 5 1 4 6 -121.92425 -0.00000 + 71 Torsion 5 1 6 8 91.94004 0.00001 + 72 Torsion 5 4 1 6 121.92425 0.00000 + 73 Torsion 5 4 1 7 66.83140 -0.00001 + 74 Torsion 5 4 6 8 95.34922 -0.00001 + 75 Torsion 6 1 2 7 -121.83360 -0.00000 + 76 Torsion 6 2 1 7 121.83360 0.00000 + 77 Torsion 6 4 1 7 -55.09285 -0.00001 + 78 Torsion 7 1 6 8 -179.46688 -0.00000 + 79 Torsion 7 2 6 8 -94.66626 -0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 172.6 + Time prior to 1st pass: 172.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343320345 -5.19D+01 5.81D-05 1.00D-06 173.1 + 2.82D-05 1.07D-06 + d= 0,ls=0.0,diis 2 -31.9343326064 -5.72D-07 2.51D-05 2.87D-08 173.6 + 6.24D-06 1.57D-08 + d= 0,ls=0.0,diis 3 -31.9343325623 4.41D-08 1.82D-05 5.14D-08 174.2 + 3.18D-06 2.88D-08 + d= 0,ls=0.0,diis 4 -31.9343326478 -8.55D-08 1.74D-06 6.03D-10 174.6 + 5.47D-07 4.06D-10 + d= 0,ls=0.0,diis 5 -31.9343326488 -9.47D-10 3.55D-07 3.12D-11 175.1 + 1.19D-07 2.45D-11 + + + Total DFT energy = -31.934332648754 + One electron energy = -78.888637821457 + Coulomb energy = 35.355219252268 + Exchange-Corr. energy = -8.392630290062 + Nuclear repulsion energy = 19.991716210498 + + Numeric. integr. density = 15.000000441435 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-4.0D-07 hess= 1.6D-07 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 39 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10592477 0.96660634 1.41041087 + 2 h 1.0000 -1.36730412 0.15602175 0.48074805 + 3 h 1.0000 -0.81885480 -3.18245263 -0.62141935 + 4 h 1.0000 1.35183916 -0.20770454 0.53853235 + 5 li 3.0000 2.11078556 0.98726189 -0.67610886 + 6 li 3.0000 -0.16375375 -1.26973892 0.10192298 + 7 li 3.0000 -1.72949603 1.50536335 -0.75701255 + 8 h 1.0000 -0.05156782 -3.29133530 -0.61462420 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9917162105 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1596706406 0.0812718787 0.0394464527 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332648754 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.200169 1.826621 2.665290 -0.000014 0.000037 0.000013 + 2 h -2.583830 0.294838 0.908482 0.000001 -0.000071 0.000015 + 3 h -1.547411 -6.013963 -1.174312 0.000058 -0.000011 -0.000004 + 4 h 2.554606 -0.392505 1.017679 -0.000081 -0.000007 -0.000012 + 5 li 3.988806 1.865654 -1.277660 0.000020 -0.000010 -0.000012 + 6 li -0.309450 -2.399459 0.192606 0.000080 0.000012 0.000007 + 7 li -3.268274 2.844724 -1.430546 0.000009 0.000054 0.000000 + 8 h -0.097449 -6.219722 -1.161471 -0.000072 -0.000004 -0.000007 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 39 -31.93433265 -2.4D-07 0.00006 0.00001 0.00374 0.01068 176.4 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92139 -0.00001 + 2 Stretch 1 4 1.92132 -0.00000 + 3 Stretch 1 5 2.89369 0.00000 + 4 Stretch 1 6 2.60502 -0.00000 + 5 Stretch 1 7 2.89080 0.00000 + 6 Stretch 2 6 1.90390 0.00000 + 7 Stretch 2 7 1.86654 0.00002 + 8 Stretch 3 8 0.77500 -0.00006 + 9 Stretch 4 5 1.86529 0.00001 + 10 Stretch 4 6 1.90146 -0.00002 + 11 Stretch 6 8 2.14776 0.00002 + 12 Bend 1 2 6 85.84222 0.00000 + 13 Bend 1 2 7 99.47765 -0.00001 + 14 Bend 1 4 5 99.65952 -0.00000 + 15 Bend 1 4 6 85.91153 0.00001 + 16 Bend 1 5 4 40.88596 -0.00000 + 17 Bend 1 6 8 165.98178 0.00000 + 18 Bend 1 6 2 47.36052 -0.00000 + 19 Bend 1 6 4 47.36390 0.00000 + 20 Bend 1 7 2 40.96377 -0.00000 + 21 Bend 2 1 4 91.13441 -0.00001 + 22 Bend 2 1 5 100.68232 -0.00000 + 23 Bend 2 1 6 46.79725 0.00000 + 24 Bend 2 1 7 39.55858 0.00001 + 25 Bend 2 6 8 143.54032 -0.00000 + 26 Bend 2 6 4 92.28736 -0.00000 + 27 Bend 3 8 6 79.57031 0.00000 + 28 Bend 4 1 5 39.45452 0.00000 + 29 Bend 4 1 6 46.72457 -0.00001 + 30 Bend 4 1 7 100.68417 -0.00000 + 31 Bend 4 6 8 124.10405 0.00000 + 32 Bend 5 1 6 73.48110 -0.00001 + 33 Bend 5 1 7 84.14223 -0.00001 + 34 Bend 5 4 6 122.18152 0.00000 + 35 Bend 6 1 7 73.60019 0.00001 + 36 Bend 6 2 7 122.14625 0.00000 + 37 Torsion 1 2 6 8 166.69303 0.00000 + 38 Torsion 1 2 6 4 -16.60948 0.00000 + 39 Torsion 1 4 6 8 -165.76097 -0.00000 + 40 Torsion 1 4 6 2 16.60855 -0.00000 + 41 Torsion 1 5 4 6 91.24099 0.00001 + 42 Torsion 1 6 8 3 132.82014 -0.00000 + 43 Torsion 1 6 2 7 98.58681 -0.00001 + 44 Torsion 1 6 4 5 -98.84586 -0.00001 + 45 Torsion 1 7 2 6 -91.03677 0.00000 + 46 Torsion 2 1 4 5 105.52709 0.00000 + 47 Torsion 2 1 4 6 -16.44292 0.00000 + 48 Torsion 2 1 5 4 -78.60946 0.00001 + 49 Torsion 2 1 6 8 -145.62099 0.00000 + 50 Torsion 2 1 6 4 157.15476 0.00000 + 51 Torsion 2 6 8 3 -2.83317 -0.00000 + 52 Torsion 2 6 1 4 -157.15476 -0.00000 + 53 Torsion 2 6 1 5 -122.94048 0.00000 + 54 Torsion 2 6 1 7 -34.29754 -0.00001 + 55 Torsion 2 6 4 5 -82.23731 -0.00001 + 56 Torsion 2 7 1 4 78.65250 -0.00001 + 57 Torsion 2 7 1 5 114.63158 -0.00001 + 58 Torsion 2 7 1 6 40.16207 -0.00000 + 59 Torsion 3 8 6 4 -178.84690 0.00000 + 60 Torsion 4 1 2 6 16.42276 -0.00000 + 61 Torsion 4 1 2 7 -105.49716 -0.00001 + 62 Torsion 4 1 6 8 57.22425 0.00000 + 63 Torsion 4 5 1 6 -40.10777 0.00001 + 64 Torsion 4 5 1 7 -114.70444 -0.00000 + 65 Torsion 4 6 1 5 34.21428 0.00000 + 66 Torsion 4 6 1 7 122.85722 -0.00000 + 67 Torsion 4 6 2 7 81.97733 -0.00001 + 68 Torsion 5 1 2 6 54.96353 -0.00000 + 69 Torsion 5 1 2 7 -66.95639 -0.00001 + 70 Torsion 5 1 4 6 -121.97001 -0.00000 + 71 Torsion 5 1 6 8 91.43853 0.00000 + 72 Torsion 5 4 1 6 121.97001 0.00000 + 73 Torsion 5 4 1 7 66.87868 -0.00001 + 74 Torsion 5 4 6 8 95.39317 -0.00001 + 75 Torsion 6 1 2 7 -121.91992 -0.00000 + 76 Torsion 6 2 1 7 121.91992 0.00000 + 77 Torsion 6 4 1 7 -55.09133 -0.00001 + 78 Torsion 7 1 6 8 -179.91853 -0.00000 + 79 Torsion 7 2 6 8 -94.72015 -0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 176.5 + Time prior to 1st pass: 176.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343326687 -5.19D+01 1.83D-05 1.95D-07 177.0 + 1.00D-05 2.00D-07 + d= 0,ls=0.0,diis 2 -31.9343327701 -1.01D-07 4.03D-06 1.30D-09 177.5 + 1.58D-06 9.23D-10 + d= 0,ls=0.0,diis 3 -31.9343327697 3.84D-10 3.39D-06 1.30D-09 178.0 + 6.70D-07 7.22D-10 + + + Total DFT energy = -31.934332769718 + One electron energy = -78.890153737418 + Coulomb energy = 35.355873573646 + Exchange-Corr. energy = -8.392597866034 + Nuclear repulsion energy = 19.992545260088 + + Numeric. integr. density = 15.000000498242 + + Total iterative time = 1.6s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.8D-07 hess= 5.4D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 40 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10631314 0.96656376 1.41019569 + 2 h 1.0000 -1.36760892 0.15601166 0.48088717 + 3 h 1.0000 -0.81834156 -3.18089968 -0.62383292 + 4 h 1.0000 1.35201090 -0.20804039 0.53830973 + 5 li 3.0000 2.11067481 0.98663059 -0.67636794 + 6 li 3.0000 -0.16432928 -1.26985747 0.10232367 + 7 li 3.0000 -1.72993888 1.50510412 -0.75676654 + 8 h 1.0000 -0.05120723 -3.29149068 -0.61229957 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9925452601 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1568709603 0.0772972138 0.0400981849 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332769718 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.200903 1.826541 2.664883 -0.000006 0.000033 0.000016 + 2 h -2.584406 0.294819 0.908745 -0.000012 -0.000067 0.000003 + 3 h -1.546441 -6.011029 -1.178873 -0.000035 0.000014 -0.000003 + 4 h 2.554930 -0.393139 1.017258 -0.000059 0.000002 -0.000020 + 5 li 3.988597 1.864461 -1.278150 0.000014 -0.000016 -0.000002 + 6 li -0.310537 -2.399683 0.193364 0.000067 0.000003 0.000007 + 7 li -3.269110 2.844234 -1.430081 0.000007 0.000046 0.000003 + 8 h -0.096768 -6.220015 -1.157078 0.000024 -0.000015 -0.000004 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 40 -31.93433277 -1.2D-07 0.00004 0.00001 0.00154 0.00456 179.4 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92173 0.00000 + 2 Stretch 1 4 1.92136 0.00000 + 3 Stretch 1 5 2.89337 0.00000 + 4 Stretch 1 6 2.60487 0.00000 + 5 Stretch 1 7 2.89095 0.00000 + 6 Stretch 2 6 1.90376 0.00000 + 7 Stretch 2 7 1.86631 0.00002 + 8 Stretch 3 8 0.77515 0.00004 + 9 Stretch 4 5 1.86501 0.00000 + 10 Stretch 4 6 1.90180 -0.00002 + 11 Stretch 6 8 2.14720 0.00000 + 12 Bend 1 2 6 85.83056 -0.00000 + 13 Bend 1 2 7 99.47970 -0.00001 + 14 Bend 1 4 5 99.65301 -0.00000 + 15 Bend 1 4 6 85.89525 0.00001 + 16 Bend 1 5 4 40.89346 -0.00000 + 17 Bend 1 6 8 165.92377 0.00000 + 18 Bend 1 6 2 47.37426 0.00000 + 19 Bend 1 6 4 47.36744 0.00000 + 20 Bend 1 7 2 40.97001 0.00000 + 21 Bend 2 1 4 91.14422 -0.00001 + 22 Bend 2 1 5 100.69073 -0.00000 + 23 Bend 2 1 6 46.79518 0.00000 + 24 Bend 2 1 7 39.55029 0.00001 + 25 Bend 2 6 8 143.57691 -0.00000 + 26 Bend 2 6 4 92.30350 0.00000 + 27 Bend 3 8 6 79.54207 -0.00001 + 28 Bend 4 1 5 39.45353 0.00000 + 29 Bend 4 1 6 46.73730 -0.00001 + 30 Bend 4 1 7 100.69313 -0.00000 + 31 Bend 4 6 8 124.05334 0.00000 + 32 Bend 5 1 6 73.49185 -0.00001 + 33 Bend 5 1 7 84.15522 -0.00000 + 34 Bend 5 4 6 122.18651 0.00000 + 35 Bend 6 1 7 73.59612 0.00001 + 36 Bend 6 2 7 122.15752 0.00000 + 37 Torsion 1 2 6 8 166.64368 0.00000 + 38 Torsion 1 2 6 4 -16.61207 0.00000 + 39 Torsion 1 4 6 8 -165.71863 -0.00000 + 40 Torsion 1 4 6 2 16.61394 -0.00000 + 41 Torsion 1 5 4 6 91.21832 0.00001 + 42 Torsion 1 6 8 3 133.24698 -0.00000 + 43 Torsion 1 6 2 7 98.58219 -0.00001 + 44 Torsion 1 6 4 5 -98.82811 -0.00001 + 45 Torsion 1 7 2 6 -91.02614 0.00001 + 46 Torsion 2 1 4 5 105.52859 0.00000 + 47 Torsion 2 1 4 6 -16.44380 0.00000 + 48 Torsion 2 1 5 4 -78.61430 0.00001 + 49 Torsion 2 1 6 8 -145.67097 0.00000 + 50 Torsion 2 1 6 4 157.15276 0.00000 + 51 Torsion 2 6 8 3 -2.41698 -0.00000 + 52 Torsion 2 6 1 4 -157.15276 -0.00000 + 53 Torsion 2 6 1 5 -122.94248 -0.00000 + 54 Torsion 2 6 1 7 -34.28739 -0.00000 + 55 Torsion 2 6 4 5 -82.21417 -0.00001 + 56 Torsion 2 7 1 4 78.65347 -0.00001 + 57 Torsion 2 7 1 5 114.63355 -0.00001 + 58 Torsion 2 7 1 6 40.15633 -0.00000 + 59 Torsion 3 8 6 4 -178.48959 0.00000 + 60 Torsion 4 1 2 6 16.42775 -0.00000 + 61 Torsion 4 1 2 7 -105.50186 -0.00001 + 62 Torsion 4 1 6 8 57.17628 0.00000 + 63 Torsion 4 5 1 6 -40.11393 0.00001 + 64 Torsion 4 5 1 7 -114.70246 -0.00000 + 65 Torsion 4 6 1 5 34.21028 0.00000 + 66 Torsion 4 6 1 7 122.86537 -0.00000 + 67 Torsion 4 6 2 7 81.97013 -0.00001 + 68 Torsion 5 1 2 6 54.96850 -0.00000 + 69 Torsion 5 1 2 7 -66.96112 -0.00001 + 70 Torsion 5 1 4 6 -121.97239 -0.00000 + 71 Torsion 5 1 6 8 91.38656 0.00000 + 72 Torsion 5 4 1 6 121.97239 0.00000 + 73 Torsion 5 4 1 7 66.88789 -0.00000 + 74 Torsion 5 4 6 8 95.45327 -0.00001 + 75 Torsion 6 1 2 7 -121.92961 -0.00000 + 76 Torsion 6 2 1 7 121.92961 0.00000 + 77 Torsion 6 4 1 7 -55.08450 -0.00001 + 78 Torsion 7 1 6 8 -179.95836 -0.00000 + 79 Torsion 7 2 6 8 -94.77413 -0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 179.5 + Time prior to 1st pass: 179.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343328437 -5.19D+01 1.19D-05 6.80D-08 180.0 + 7.34D-06 7.01D-08 + d= 0,ls=0.0,diis 2 -31.9343328814 -3.77D-08 4.22D-06 1.81D-09 180.5 + 1.43D-06 1.53D-09 + d= 0,ls=0.0,diis 3 -31.9343328809 5.36D-10 2.82D-06 1.98D-09 181.0 + 7.25D-07 1.49D-09 + + + Total DFT energy = -31.934332880859 + One electron energy = -78.891253286782 + Coulomb energy = 35.356400071629 + Exchange-Corr. energy = -8.392594240290 + Nuclear repulsion energy = 19.993114574584 + + Numeric. integr. density = 15.000000549610 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.4D-07 hess= 3.0D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 41 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10662506 0.96650583 1.41004838 + 2 h 1.0000 -1.36779344 0.15617183 0.48104730 + 3 h 1.0000 -0.81806029 -3.18006548 -0.62519402 + 4 h 1.0000 1.35226023 -0.20830520 0.53817124 + 5 li 3.0000 2.11066149 0.98636778 -0.67643028 + 6 li 3.0000 -0.16489128 -1.26987353 0.10253917 + 7 li 3.0000 -1.73022941 1.50468530 -0.75670538 + 8 h 1.0000 -0.05099939 -3.29146462 -0.61102710 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9931145746 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1547774029 0.0744413917 0.0403514170 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332880859 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.201492 1.826431 2.664605 -0.000000 0.000030 0.000014 + 2 h -2.584755 0.295122 0.909048 -0.000022 -0.000057 -0.000007 + 3 h -1.545910 -6.009452 -1.181445 -0.000093 0.000028 -0.000003 + 4 h 2.555401 -0.393640 1.016996 -0.000035 0.000007 -0.000025 + 5 li 3.988572 1.863965 -1.278268 0.000008 -0.000017 0.000008 + 6 li -0.311599 -2.399713 0.193771 0.000050 -0.000003 0.000007 + 7 li -3.269659 2.843443 -1.429966 0.000008 0.000033 0.000008 + 8 h -0.096375 -6.219966 -1.154674 0.000084 -0.000022 -0.000002 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 41 -31.93433288 -1.1D-07 0.00010 0.00001 0.00089 0.00257 182.3 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92187 0.00001 + 2 Stretch 1 4 1.92145 0.00000 + 3 Stretch 1 5 2.89309 -0.00000 + 4 Stretch 1 6 2.60474 0.00000 + 5 Stretch 1 7 2.89111 0.00000 + 6 Stretch 2 6 1.90364 0.00000 + 7 Stretch 2 7 1.86598 0.00001 + 8 Stretch 3 8 0.77524 0.00010 + 9 Stretch 4 5 1.86485 -0.00000 + 10 Stretch 4 6 1.90222 -0.00001 + 11 Stretch 6 8 2.14685 -0.00001 + 12 Bend 1 2 6 85.82469 -0.00000 + 13 Bend 1 2 7 99.49384 -0.00001 + 14 Bend 1 4 5 99.64203 0.00000 + 15 Bend 1 4 6 85.87591 0.00000 + 16 Bend 1 5 4 40.90214 0.00000 + 17 Bend 1 6 8 165.88265 0.00000 + 18 Bend 1 6 2 47.38138 0.00000 + 19 Bend 1 6 4 47.37162 0.00000 + 20 Bend 1 7 2 40.96884 0.00000 + 21 Bend 2 1 4 91.15791 -0.00001 + 22 Bend 2 1 5 100.70219 -0.00000 + 23 Bend 2 1 6 46.79393 -0.00000 + 24 Bend 2 1 7 39.53731 0.00001 + 25 Bend 2 6 8 143.61187 -0.00000 + 26 Bend 2 6 4 92.31468 0.00000 + 27 Bend 3 8 6 79.52947 -0.00001 + 28 Bend 4 1 5 39.45584 -0.00000 + 29 Bend 4 1 6 46.75247 -0.00001 + 30 Bend 4 1 7 100.69757 -0.00000 + 31 Bend 4 6 8 124.00829 0.00000 + 32 Bend 5 1 6 73.50576 -0.00001 + 33 Bend 5 1 7 84.16423 -0.00000 + 34 Bend 5 4 6 122.18876 0.00000 + 35 Bend 6 1 7 73.58402 0.00000 + 36 Bend 6 2 7 122.15537 0.00000 + 37 Torsion 1 2 6 8 166.61900 0.00000 + 38 Torsion 1 2 6 4 -16.61217 -0.00000 + 39 Torsion 1 4 6 8 -165.69697 -0.00000 + 40 Torsion 1 4 6 2 16.61485 0.00000 + 41 Torsion 1 5 4 6 91.18865 0.00001 + 42 Torsion 1 6 8 3 133.52602 -0.00000 + 43 Torsion 1 6 2 7 98.59519 -0.00001 + 44 Torsion 1 6 4 5 -98.80308 -0.00000 + 45 Torsion 1 7 2 6 -91.02768 0.00001 + 46 Torsion 2 1 4 5 105.52907 0.00000 + 47 Torsion 2 1 4 6 -16.44237 0.00000 + 48 Torsion 2 1 5 4 -78.62303 0.00001 + 49 Torsion 2 1 6 8 -145.74416 0.00000 + 50 Torsion 2 1 6 4 157.15442 0.00000 + 51 Torsion 2 6 8 3 -2.19005 -0.00000 + 52 Torsion 2 6 1 4 -157.15442 -0.00000 + 53 Torsion 2 6 1 5 -122.94463 -0.00000 + 54 Torsion 2 6 1 7 -34.28030 -0.00000 + 55 Torsion 2 6 4 5 -82.18823 -0.00000 + 56 Torsion 2 7 1 4 78.66448 -0.00001 + 57 Torsion 2 7 1 5 114.64936 -0.00001 + 58 Torsion 2 7 1 6 40.15983 -0.00000 + 59 Torsion 3 8 6 4 -178.29442 0.00000 + 60 Torsion 4 1 2 6 16.43088 -0.00000 + 61 Torsion 4 1 2 7 -105.49593 -0.00000 + 62 Torsion 4 1 6 8 57.10142 0.00000 + 63 Torsion 4 5 1 6 -40.12298 0.00000 + 64 Torsion 4 5 1 7 -114.69604 -0.00000 + 65 Torsion 4 6 1 5 34.20979 -0.00000 + 66 Torsion 4 6 1 7 122.87412 -0.00000 + 67 Torsion 4 6 2 7 81.98302 -0.00001 + 68 Torsion 5 1 2 6 54.97547 -0.00000 + 69 Torsion 5 1 2 7 -66.95133 -0.00001 + 70 Torsion 5 1 4 6 -121.97144 -0.00000 + 71 Torsion 5 1 6 8 91.31121 0.00000 + 72 Torsion 5 4 1 6 121.97144 0.00000 + 73 Torsion 5 4 1 7 66.89895 -0.00000 + 74 Torsion 5 4 6 8 95.49995 -0.00001 + 75 Torsion 6 1 2 7 -121.92680 -0.00000 + 76 Torsion 6 2 1 7 121.92680 0.00000 + 77 Torsion 6 4 1 7 -55.07249 -0.00000 + 78 Torsion 7 1 6 8 179.97555 0.00000 + 79 Torsion 7 2 6 8 -94.78581 -0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 182.4 + Time prior to 1st pass: 182.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343330058 -5.19D+01 1.17D-05 4.18D-08 182.9 + 9.02D-06 4.40D-08 + d= 0,ls=0.0,diis 2 -31.9343330345 -2.87D-08 3.87D-06 6.09D-09 183.4 + 2.11D-06 5.52D-09 + d= 0,ls=0.0,diis 3 -31.9343330381 -3.61D-09 2.53D-06 2.87D-09 183.9 + 8.98D-07 2.45D-09 + + + Total DFT energy = -31.934333038100 + One electron energy = -78.892445990033 + Coulomb energy = 35.356917480103 + Exchange-Corr. energy = -8.392596094678 + Nuclear repulsion energy = 19.993791566509 + + Numeric. integr. density = 15.000000623512 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.1D-07 hess= 5.7D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 42 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10702243 0.96630578 1.40994552 + 2 h 1.0000 -1.36785950 0.15668063 0.48118709 + 3 h 1.0000 -0.81786679 -3.17971383 -0.62583522 + 4 h 1.0000 1.35263836 -0.20867779 0.53817343 + 5 li 3.0000 2.11061149 0.98637102 -0.67636960 + 6 li 3.0000 -0.16568552 -1.26981759 0.10266666 + 7 li 3.0000 -1.73048343 1.50402589 -0.75683939 + 8 h 1.0000 -0.05080408 -3.29115219 -0.61047919 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9937915665 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1521284479 0.0714167682 0.0401673805 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934333038100 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.202243 1.826053 2.664411 0.000004 0.000020 0.000011 + 2 h -2.584880 0.296083 0.909312 -0.000028 -0.000029 -0.000021 + 3 h -1.545544 -6.008788 -1.182657 -0.000112 0.000034 -0.000003 + 4 h 2.556116 -0.394344 1.017000 -0.000003 0.000010 -0.000025 + 5 li 3.988477 1.863971 -1.278153 0.000003 -0.000011 0.000016 + 6 li -0.313100 -2.399607 0.194012 0.000025 -0.000009 0.000005 + 7 li -3.270140 2.842197 -1.430219 0.000007 0.000008 0.000017 + 8 h -0.096006 -6.219376 -1.153638 0.000104 -0.000022 0.000000 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 42 -31.93433304 -1.6D-07 0.00012 0.00001 0.00066 0.00150 185.2 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92181 0.00001 + 2 Stretch 1 4 1.92149 0.00000 + 3 Stretch 1 5 2.89266 -0.00000 + 4 Stretch 1 6 2.60453 0.00000 + 5 Stretch 1 7 2.89146 -0.00000 + 6 Stretch 2 6 1.90352 0.00000 + 7 Stretch 2 7 1.86535 -0.00000 + 8 Stretch 3 8 0.77527 0.00012 + 9 Stretch 4 5 1.86488 -0.00001 + 10 Stretch 4 6 1.90289 0.00000 + 11 Stretch 6 8 2.14652 -0.00001 + 12 Bend 1 2 6 85.82103 -0.00000 + 13 Bend 1 2 7 99.53465 -0.00000 + 14 Bend 1 4 5 99.61936 0.00000 + 15 Bend 1 4 6 85.84750 -0.00000 + 16 Bend 1 5 4 40.91396 0.00000 + 17 Bend 1 6 8 165.84313 0.00000 + 18 Bend 1 6 2 47.38417 0.00000 + 19 Bend 1 6 4 47.37590 0.00000 + 20 Bend 1 7 2 40.95529 0.00000 + 21 Bend 2 1 4 91.18199 -0.00000 + 22 Bend 2 1 5 100.71543 -0.00000 + 23 Bend 2 1 6 46.79480 -0.00000 + 24 Bend 2 1 7 39.51006 -0.00000 + 25 Bend 2 6 8 143.66423 -0.00001 + 26 Bend 2 6 4 92.32156 0.00000 + 27 Bend 3 8 6 79.52939 -0.00001 + 28 Bend 4 1 5 39.46668 -0.00000 + 29 Bend 4 1 6 46.77660 -0.00000 + 30 Bend 4 1 7 100.70156 -0.00000 + 31 Bend 4 6 8 123.94911 0.00000 + 32 Bend 5 1 6 73.52893 -0.00000 + 33 Bend 5 1 7 84.16871 0.00000 + 34 Bend 5 4 6 122.18135 0.00000 + 35 Bend 6 1 7 73.56033 -0.00000 + 36 Bend 6 2 7 122.14658 0.00000 + 37 Torsion 1 2 6 8 166.61979 0.00000 + 38 Torsion 1 2 6 4 -16.61305 -0.00000 + 39 Torsion 1 4 6 8 -165.69322 -0.00000 + 40 Torsion 1 4 6 2 16.61533 0.00000 + 41 Torsion 1 5 4 6 91.13899 0.00000 + 42 Torsion 1 6 8 3 133.75954 -0.00000 + 43 Torsion 1 6 2 7 98.64092 -0.00001 + 44 Torsion 1 6 4 5 -98.75834 -0.00000 + 45 Torsion 1 7 2 6 -91.04751 0.00001 + 46 Torsion 2 1 4 5 105.51666 0.00000 + 47 Torsion 2 1 4 6 -16.44239 -0.00000 + 48 Torsion 2 1 5 4 -78.65018 0.00000 + 49 Torsion 2 1 6 8 -145.90124 0.00000 + 50 Torsion 2 1 6 4 157.15495 -0.00000 + 51 Torsion 2 6 8 3 -2.10988 -0.00000 + 52 Torsion 2 6 1 4 -157.15495 0.00000 + 53 Torsion 2 6 1 5 -122.93561 -0.00000 + 54 Torsion 2 6 1 7 -34.26625 0.00000 + 55 Torsion 2 6 4 5 -82.14302 0.00000 + 56 Torsion 2 7 1 4 78.68680 -0.00000 + 57 Torsion 2 7 1 5 114.68401 -0.00000 + 58 Torsion 2 7 1 6 40.17100 -0.00000 + 59 Torsion 3 8 6 4 -178.21496 0.00000 + 60 Torsion 4 1 2 6 16.43734 0.00000 + 61 Torsion 4 1 2 7 -105.48074 -0.00000 + 62 Torsion 4 1 6 8 56.94381 0.00000 + 63 Torsion 4 5 1 6 -40.14284 0.00000 + 64 Torsion 4 5 1 7 -114.68938 0.00000 + 65 Torsion 4 6 1 5 34.21934 -0.00000 + 66 Torsion 4 6 1 7 122.88870 -0.00000 + 67 Torsion 4 6 2 7 82.02786 -0.00001 + 68 Torsion 5 1 2 6 54.99718 -0.00000 + 69 Torsion 5 1 2 7 -66.92091 -0.00000 + 70 Torsion 5 1 4 6 -121.95905 -0.00000 + 71 Torsion 5 1 6 8 91.16315 -0.00000 + 72 Torsion 5 4 1 6 121.95905 0.00000 + 73 Torsion 5 4 1 7 66.90897 0.00000 + 74 Torsion 5 4 6 8 95.54844 -0.00000 + 75 Torsion 6 1 2 7 -121.91808 -0.00000 + 76 Torsion 6 2 1 7 121.91808 0.00000 + 77 Torsion 6 4 1 7 -55.05009 0.00000 + 78 Torsion 7 1 6 8 179.83251 0.00000 + 79 Torsion 7 2 6 8 -94.73929 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 185.3 + Time prior to 1st pass: 185.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343330975 -5.19D+01 1.54D-05 7.44D-08 185.8 + 1.27D-05 8.22D-08 + d= 0,ls=0.0,diis 2 -31.9343331545 -5.70D-08 4.74D-06 4.65D-09 186.3 + 2.37D-06 4.03D-09 + d= 0,ls=0.0,diis 3 -31.9343331561 -1.64D-09 3.60D-06 2.97D-09 186.8 + 9.47D-07 2.36D-09 + + + Total DFT energy = -31.934333156117 + One electron energy = -78.892146685647 + Coulomb energy = 35.356774961898 + Exchange-Corr. energy = -8.392615547909 + Nuclear repulsion energy = 19.993654115541 + + Numeric. integr. density = 15.000000685872 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.7D-07 hess= 5.5D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 43 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10741967 0.96637132 1.40958854 + 2 h 1.0000 -1.36802599 0.15777247 0.48126667 + 3 h 1.0000 -0.81716634 -3.18072592 -0.62541933 + 4 h 1.0000 1.35242373 -0.20942200 0.53814174 + 5 li 3.0000 2.11071992 0.98594501 -0.67625617 + 6 li 3.0000 -0.16711748 -1.26973204 0.10287291 + 7 li 3.0000 -1.73077202 1.50441554 -0.75664925 + 8 h 1.0000 -0.04990852 -3.29060247 -0.61109583 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9936541155 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1475368345 0.0718503813 0.0407450623 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934333156117 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.202994 1.826177 2.663736 0.000003 0.000010 0.000002 + 2 h -2.585194 0.298147 0.909462 -0.000023 -0.000003 -0.000029 + 3 h -1.544220 -6.010700 -1.181871 -0.000078 0.000023 -0.000003 + 4 h 2.555710 -0.395750 1.016940 0.000011 0.000006 -0.000018 + 5 li 3.988682 1.863166 -1.277939 0.000004 0.000000 0.000016 + 6 li -0.315806 -2.399446 0.194402 0.000005 -0.000010 0.000007 + 7 li -3.270685 2.842933 -1.429860 0.000007 -0.000012 0.000026 + 8 h -0.094313 -6.218337 -1.154804 0.000071 -0.000014 -0.000001 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 43 -31.93433316 -1.2D-07 0.00008 0.00001 0.00108 0.00271 188.1 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92160 0.00001 + 2 Stretch 1 4 1.92144 0.00000 + 3 Stretch 1 5 2.89212 -0.00000 + 4 Stretch 1 6 2.60443 0.00000 + 5 Stretch 1 7 2.89154 -0.00001 + 6 Stretch 2 6 1.90345 -0.00000 + 7 Stretch 2 7 1.86480 -0.00001 + 8 Stretch 3 8 0.77522 0.00008 + 9 Stretch 4 5 1.86512 -0.00000 + 10 Stretch 4 6 1.90334 0.00001 + 11 Stretch 6 8 2.14649 -0.00001 + 12 Bend 1 2 6 85.82444 -0.00000 + 13 Bend 1 2 7 99.56601 -0.00000 + 14 Bend 1 4 5 99.58714 0.00000 + 15 Bend 1 4 6 85.83187 -0.00000 + 16 Bend 1 5 4 40.92674 0.00000 + 17 Bend 1 6 8 165.80402 0.00000 + 18 Bend 1 6 2 47.38020 0.00000 + 19 Bend 1 6 4 47.37566 -0.00000 + 20 Bend 1 7 2 40.94379 0.00001 + 21 Bend 2 1 4 91.19818 0.00000 + 22 Bend 2 1 5 100.73579 0.00000 + 23 Bend 2 1 6 46.79535 -0.00000 + 24 Bend 2 1 7 39.49021 -0.00000 + 25 Bend 2 6 8 143.76898 -0.00000 + 26 Bend 2 6 4 92.31796 0.00000 + 27 Bend 3 8 6 79.55217 -0.00001 + 28 Bend 4 1 5 39.48611 -0.00000 + 29 Bend 4 1 6 46.79248 0.00000 + 30 Bend 4 1 7 100.71964 -0.00000 + 31 Bend 4 6 8 123.84499 0.00000 + 32 Bend 5 1 6 73.55896 0.00000 + 33 Bend 5 1 7 84.19025 0.00000 + 34 Bend 5 4 6 122.18928 0.00000 + 35 Bend 6 1 7 73.55300 -0.00000 + 36 Bend 6 2 7 122.16322 0.00000 + 37 Torsion 1 2 6 8 166.70041 0.00000 + 38 Torsion 1 2 6 4 -16.61147 -0.00000 + 39 Torsion 1 4 6 8 -165.74347 -0.00000 + 40 Torsion 1 4 6 2 16.61271 0.00000 + 41 Torsion 1 5 4 6 91.10135 -0.00000 + 42 Torsion 1 6 8 3 134.05862 0.00000 + 43 Torsion 1 6 2 7 98.68046 -0.00000 + 44 Torsion 1 6 4 5 -98.71067 0.00000 + 45 Torsion 1 7 2 6 -91.07440 0.00000 + 46 Torsion 2 1 4 5 105.52287 0.00000 + 47 Torsion 2 1 4 6 -16.44118 -0.00000 + 48 Torsion 2 1 5 4 -78.65913 0.00000 + 49 Torsion 2 1 6 8 -146.32939 0.00000 + 50 Torsion 2 1 6 4 157.15703 -0.00000 + 51 Torsion 2 6 8 3 -2.29036 -0.00000 + 52 Torsion 2 6 1 4 -157.15703 0.00000 + 53 Torsion 2 6 1 5 -122.92980 -0.00000 + 54 Torsion 2 6 1 7 -34.24369 0.00000 + 55 Torsion 2 6 4 5 -82.09795 0.00000 + 56 Torsion 2 7 1 4 78.68151 0.00000 + 57 Torsion 2 7 1 5 114.70234 -0.00000 + 58 Torsion 2 7 1 6 40.16380 -0.00000 + 59 Torsion 3 8 6 4 -178.30504 0.00000 + 60 Torsion 4 1 2 6 16.44038 0.00000 + 61 Torsion 4 1 2 7 -105.49569 0.00000 + 62 Torsion 4 1 6 8 56.51357 0.00000 + 63 Torsion 4 5 1 6 -40.14531 -0.00000 + 64 Torsion 4 5 1 7 -114.67748 0.00000 + 65 Torsion 4 6 1 5 34.22723 -0.00000 + 66 Torsion 4 6 1 7 122.91335 0.00000 + 67 Torsion 4 6 2 7 82.06900 -0.00000 + 68 Torsion 5 1 2 6 55.02073 -0.00000 + 69 Torsion 5 1 2 7 -66.91534 -0.00000 + 70 Torsion 5 1 4 6 -121.96405 -0.00000 + 71 Torsion 5 1 6 8 90.74081 -0.00000 + 72 Torsion 5 4 1 6 121.96405 0.00000 + 73 Torsion 5 4 1 7 66.93498 0.00001 + 74 Torsion 5 4 6 8 95.54586 -0.00000 + 75 Torsion 6 1 2 7 -121.93607 -0.00000 + 76 Torsion 6 2 1 7 121.93607 0.00000 + 77 Torsion 6 4 1 7 -55.02907 0.00000 + 78 Torsion 7 1 6 8 179.42692 0.00000 + 79 Torsion 7 2 6 8 -94.61912 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 188.2 + Time prior to 1st pass: 188.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343331402 -5.19D+01 1.60D-05 9.54D-08 188.7 + 1.32D-05 1.03D-07 + d= 0,ls=0.0,diis 2 -31.9343332089 -6.87D-08 4.25D-06 2.15D-09 189.2 + 1.86D-06 1.52D-09 + d= 0,ls=0.0,diis 3 -31.9343332090 -6.49D-11 3.44D-06 1.63D-09 189.7 + 6.79D-07 9.26D-10 + + + Total DFT energy = -31.934333208954 + One electron energy = -78.890936340432 + Coulomb energy = 35.356251304198 + Exchange-Corr. energy = -8.392645738227 + Nuclear repulsion energy = 19.992997565507 + + Numeric. integr. density = 15.000000713177 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.0D-07 hess= 4.8D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 44 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10770790 0.96658067 1.40920542 + 2 h 1.0000 -1.36821587 0.15893196 0.48126526 + 3 h 1.0000 -0.81625934 -3.18230572 -0.62460171 + 4 h 1.0000 1.35182686 -0.21018540 0.53812989 + 5 li 3.0000 2.11079004 0.98525801 -0.67622514 + 6 li 3.0000 -0.16851155 -1.26964457 0.10308362 + 7 li 3.0000 -1.73099393 1.50554602 -0.75627353 + 8 h 1.0000 -0.04877114 -3.29015905 -0.61213451 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9929975655 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1427837067 0.0746482819 0.0416306802 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934333208954 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.203538 1.826573 2.663012 0.000002 0.000004 -0.000008 + 2 h -2.585553 0.300338 0.909459 -0.000013 0.000012 -0.000032 + 3 h -1.542506 -6.013686 -1.180326 -0.000019 0.000006 -0.000004 + 4 h 2.554582 -0.397193 1.016918 0.000007 -0.000002 -0.000007 + 5 li 3.988815 1.861868 -1.277880 0.000006 0.000011 0.000012 + 6 li -0.318441 -2.399280 0.194800 -0.000001 -0.000007 0.000010 + 7 li -3.271104 2.845069 -1.429150 0.000006 -0.000019 0.000032 + 8 h -0.092164 -6.217499 -1.156766 0.000013 -0.000004 -0.000003 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 44 -31.93433321 -5.3D-08 0.00002 0.00000 0.00140 0.00299 191.1 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92139 0.00000 + 2 Stretch 1 4 1.92130 -0.00000 + 3 Stretch 1 5 2.89166 -0.00000 + 4 Stretch 1 6 2.60441 0.00000 + 5 Stretch 1 7 2.89147 -0.00001 + 6 Stretch 2 6 1.90346 0.00000 + 7 Stretch 2 7 1.86453 -0.00002 + 8 Stretch 3 8 0.77513 0.00002 + 9 Stretch 4 5 1.86541 0.00000 + 10 Stretch 4 6 1.90346 0.00001 + 11 Stretch 6 8 2.14671 -0.00000 + 12 Bend 1 2 6 85.82981 -0.00000 + 13 Bend 1 2 7 99.57984 -0.00000 + 14 Bend 1 4 5 99.56071 -0.00000 + 15 Bend 1 4 6 85.83223 -0.00000 + 16 Bend 1 5 4 40.93466 -0.00000 + 17 Bend 1 6 8 165.77216 0.00000 + 18 Bend 1 6 2 47.37397 0.00000 + 19 Bend 1 6 4 47.37132 -0.00000 + 20 Bend 1 7 2 40.93740 0.00001 + 21 Bend 2 1 4 91.20303 0.00000 + 22 Bend 2 1 5 100.75000 0.00000 + 23 Bend 2 1 6 46.79622 -0.00000 + 24 Bend 2 1 7 39.48276 -0.00000 + 25 Bend 2 6 8 143.87662 -0.00000 + 26 Bend 2 6 4 92.30804 0.00000 + 27 Bend 3 8 6 79.58172 -0.00000 + 28 Bend 4 1 5 39.50463 0.00000 + 29 Bend 4 1 6 46.79645 0.00000 + 30 Bend 4 1 7 100.74258 0.00000 + 31 Bend 4 6 8 123.74339 0.00000 + 32 Bend 5 1 6 73.58069 0.00000 + 33 Bend 5 1 7 84.21375 0.00000 + 34 Bend 5 4 6 122.20003 0.00000 + 35 Bend 6 1 7 73.56175 -0.00000 + 36 Bend 6 2 7 122.19517 0.00000 + 37 Torsion 1 2 6 8 166.80196 0.00000 + 38 Torsion 1 2 6 4 -16.60945 -0.00000 + 39 Torsion 1 4 6 8 -165.80767 -0.00000 + 40 Torsion 1 4 6 2 16.61018 0.00000 + 41 Torsion 1 5 4 6 91.08699 -0.00000 + 42 Torsion 1 6 8 3 134.32248 0.00000 + 43 Torsion 1 6 2 7 98.70088 -0.00000 + 44 Torsion 1 6 4 5 -98.67990 0.00000 + 45 Torsion 1 7 2 6 -91.09533 0.00000 + 46 Torsion 2 1 4 5 105.53374 0.00000 + 47 Torsion 2 1 4 6 -16.44076 -0.00000 + 48 Torsion 2 1 5 4 -78.65700 -0.00000 + 49 Torsion 2 1 6 8 -146.79443 -0.00000 + 50 Torsion 2 1 6 4 157.15803 -0.00000 + 51 Torsion 2 6 8 3 -2.55842 -0.00000 + 52 Torsion 2 6 1 4 -157.15803 0.00000 + 53 Torsion 2 6 1 5 -122.92430 -0.00000 + 54 Torsion 2 6 1 7 -34.22156 0.00000 + 55 Torsion 2 6 4 5 -82.06972 0.00000 + 56 Torsion 2 7 1 4 78.65691 0.00000 + 57 Torsion 2 7 1 5 114.69913 0.00000 + 58 Torsion 2 7 1 6 40.14468 -0.00000 + 59 Torsion 3 8 6 4 -178.45812 0.00000 + 60 Torsion 4 1 2 6 16.44082 0.00000 + 61 Torsion 4 1 2 7 -105.52874 -0.00000 + 62 Torsion 4 1 6 8 56.04754 0.00000 + 63 Torsion 4 5 1 6 -40.13756 -0.00000 + 64 Torsion 4 5 1 7 -114.67181 0.00000 + 65 Torsion 4 6 1 5 34.23372 -0.00000 + 66 Torsion 4 6 1 7 122.93647 0.00000 + 67 Torsion 4 6 2 7 82.09143 -0.00000 + 68 Torsion 5 1 2 6 55.03884 0.00000 + 69 Torsion 5 1 2 7 -66.93072 0.00000 + 70 Torsion 5 1 4 6 -121.97450 -0.00000 + 71 Torsion 5 1 6 8 90.28127 -0.00000 + 72 Torsion 5 4 1 6 121.97450 0.00000 + 73 Torsion 5 4 1 7 66.95692 0.00001 + 74 Torsion 5 4 6 8 95.51243 0.00000 + 75 Torsion 6 1 2 7 -121.96956 -0.00000 + 76 Torsion 6 2 1 7 121.96956 0.00000 + 77 Torsion 6 4 1 7 -55.01758 0.00000 + 78 Torsion 7 1 6 8 178.98401 0.00000 + 79 Torsion 7 2 6 8 -94.49716 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 191.2 + Time prior to 1st pass: 191.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343332198 -5.19D+01 4.62D-06 1.53D-08 191.7 + 2.90D-06 1.53D-08 + d= 0,ls=0.0,diis 2 -31.9343332274 -7.59D-09 3.90D-06 4.48D-10 192.2 + 7.86D-07 2.62D-10 + + + Total DFT energy = -31.934333227380 + One electron energy = -78.890536666396 + Coulomb energy = 35.356038680411 + Exchange-Corr. energy = -8.392653572998 + Nuclear repulsion energy = 19.992818331603 + + Numeric. integr. density = 15.000000717438 + + Total iterative time = 1.0s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.6D-08 hess= 7.1D-09 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 45 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10770855 0.96662682 1.40920568 + 2 h 1.0000 -1.36818112 0.15921260 0.48127076 + 3 h 1.0000 -0.81609379 -3.18287778 -0.62405348 + 4 h 1.0000 1.35162505 -0.21030179 0.53826243 + 5 li 3.0000 2.11068314 0.98507613 -0.67627466 + 6 li 3.0000 -0.16868874 -1.26960154 0.10312475 + 7 li 3.0000 -1.73094711 1.50589475 -0.75629298 + 8 h 1.0000 -0.04853300 -3.29000728 -0.61279321 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9928183316 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1418894042 0.0756159620 0.0415264635 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934333227380 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.203540 1.826660 2.663013 0.000002 0.000002 -0.000009 + 2 h -2.585487 0.300868 0.909470 -0.000007 0.000014 -0.000028 + 3 h -1.542194 -6.014767 -1.179290 0.000010 -0.000002 -0.000004 + 4 h 2.554201 -0.397413 1.017169 -0.000001 -0.000004 -0.000001 + 5 li 3.988613 1.861524 -1.277974 0.000006 0.000012 0.000009 + 6 li -0.318776 -2.399199 0.194878 0.000003 -0.000005 0.000009 + 7 li -3.271016 2.845728 -1.429186 0.000003 -0.000016 0.000029 + 8 h -0.091714 -6.217212 -1.158011 -0.000017 -0.000001 -0.000004 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 45 -31.93433323 -1.8D-08 0.00002 0.00000 0.00048 0.00124 193.5 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92126 0.00000 + 2 Stretch 1 4 1.92121 -0.00000 + 3 Stretch 1 5 2.89162 0.00000 + 4 Stretch 1 6 2.60441 0.00000 + 5 Stretch 1 7 2.89151 -0.00001 + 6 Stretch 2 6 1.90349 0.00000 + 7 Stretch 2 7 1.86460 -0.00002 + 8 Stretch 3 8 0.77508 -0.00001 + 9 Stretch 4 5 1.86553 0.00000 + 10 Stretch 4 6 1.90337 0.00001 + 11 Stretch 6 8 2.14686 0.00000 + 12 Bend 1 2 6 85.83237 -0.00000 + 13 Bend 1 2 7 99.58417 -0.00000 + 14 Bend 1 4 5 99.55806 -0.00000 + 15 Bend 1 4 6 85.83726 -0.00000 + 16 Bend 1 5 4 40.93337 -0.00000 + 17 Bend 1 6 8 165.77719 0.00000 + 18 Bend 1 6 2 47.37003 0.00000 + 19 Bend 1 6 4 47.36873 -0.00000 + 20 Bend 1 7 2 40.93276 0.00000 + 21 Bend 2 1 4 91.20209 0.00000 + 22 Bend 2 1 5 100.74614 0.00000 + 23 Bend 2 1 6 46.79760 -0.00000 + 24 Bend 2 1 7 39.48308 -0.00000 + 25 Bend 2 6 8 143.89409 -0.00000 + 26 Bend 2 6 4 92.30186 -0.00000 + 27 Bend 3 8 6 79.59204 0.00000 + 28 Bend 4 1 5 39.50857 0.00000 + 29 Bend 4 1 6 46.79401 0.00000 + 30 Bend 4 1 7 100.74591 0.00000 + 31 Bend 4 6 8 123.73067 0.00000 + 32 Bend 5 1 6 73.57917 0.00000 + 33 Bend 5 1 7 84.21153 0.00000 + 34 Bend 5 4 6 122.19327 0.00000 + 35 Bend 6 1 7 73.56539 -0.00000 + 36 Bend 6 2 7 122.20010 0.00000 + 37 Torsion 1 2 6 8 166.83796 0.00000 + 38 Torsion 1 2 6 4 -16.60841 -0.00000 + 39 Torsion 1 4 6 8 -165.83246 -0.00000 + 40 Torsion 1 4 6 2 16.60876 0.00000 + 41 Torsion 1 5 4 6 91.09011 -0.00000 + 42 Torsion 1 6 8 3 134.31678 0.00000 + 43 Torsion 1 6 2 7 98.70771 -0.00000 + 44 Torsion 1 6 4 5 -98.67976 0.00000 + 45 Torsion 1 7 2 6 -91.10202 0.00000 + 46 Torsion 2 1 4 5 105.52749 0.00000 + 47 Torsion 2 1 4 6 -16.44088 -0.00000 + 48 Torsion 2 1 5 4 -78.66212 -0.00000 + 49 Torsion 2 1 6 8 -146.89755 -0.00000 + 50 Torsion 2 1 6 4 157.15839 -0.00000 + 51 Torsion 2 6 8 3 -2.69264 -0.00000 + 52 Torsion 2 6 1 4 -157.15839 0.00000 + 53 Torsion 2 6 1 5 -122.91851 0.00000 + 54 Torsion 2 6 1 7 -34.21877 0.00000 + 55 Torsion 2 6 4 5 -82.07100 0.00000 + 56 Torsion 2 7 1 4 78.65126 -0.00000 + 57 Torsion 2 7 1 5 114.69538 0.00000 + 58 Torsion 2 7 1 6 40.14199 -0.00000 + 59 Torsion 3 8 6 4 -178.55090 0.00000 + 60 Torsion 4 1 2 6 16.43988 0.00000 + 61 Torsion 4 1 2 7 -105.53517 -0.00000 + 62 Torsion 4 1 6 8 55.94406 0.00000 + 63 Torsion 4 5 1 6 -40.13924 0.00000 + 64 Torsion 4 5 1 7 -114.67793 0.00000 + 65 Torsion 4 6 1 5 34.23989 -0.00000 + 66 Torsion 4 6 1 7 122.93962 0.00000 + 67 Torsion 4 6 2 7 82.09930 -0.00000 + 68 Torsion 5 1 2 6 55.04252 0.00000 + 69 Torsion 5 1 2 7 -66.93253 0.00000 + 70 Torsion 5 1 4 6 -121.96836 -0.00000 + 71 Torsion 5 1 6 8 90.18395 0.00000 + 72 Torsion 5 4 1 6 121.96836 0.00000 + 73 Torsion 5 4 1 7 66.95127 0.00001 + 74 Torsion 5 4 6 8 95.48777 0.00000 + 75 Torsion 6 1 2 7 -121.97505 -0.00000 + 76 Torsion 6 2 1 7 121.97505 0.00000 + 77 Torsion 6 4 1 7 -55.01709 0.00000 + 78 Torsion 7 1 6 8 178.88368 0.00000 + 79 Torsion 7 2 6 8 -94.45433 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 193.6 + Time prior to 1st pass: 193.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343332314 -5.19D+01 7.80D-06 2.22D-08 194.1 + 4.94D-06 2.24D-08 + d= 0,ls=0.0,diis 2 -31.9343332415 -1.01D-08 8.93D-06 3.06D-09 194.6 + 1.73D-06 1.86D-09 + d= 0,ls=0.0,diis 3 -31.9343332392 2.36D-09 5.23D-06 4.28D-09 195.1 + 9.21D-07 2.45D-09 + + + Total DFT energy = -31.934333239187 + One electron energy = -78.890552277560 + Coulomb energy = 35.356125190247 + Exchange-Corr. energy = -8.392676654475 + Nuclear repulsion energy = 19.992770502601 + + Numeric. integr. density = 15.000000714268 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-3.2D-08 hess= 2.0D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 46 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10772711 0.96672969 1.40914646 + 2 h 1.0000 -1.36826156 0.15956258 0.48137220 + 3 h 1.0000 -0.81564539 -3.18348899 -0.62350813 + 4 h 1.0000 1.35124686 -0.21059445 0.53831807 + 5 li 3.0000 2.11054254 0.98453517 -0.67638713 + 6 li 3.0000 -0.16915659 -1.26953222 0.10320235 + 7 li 3.0000 -1.73089601 1.50652099 -0.75624055 + 8 h 1.0000 -0.04798399 -3.28971084 -0.61345398 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9927705026 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1398530714 0.0765890288 0.0413690260 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934333239187 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.203575 1.826854 2.662901 0.000001 0.000006 -0.000014 + 2 h -2.585639 0.301530 0.909662 0.000001 0.000006 -0.000021 + 3 h -1.541346 -6.015922 -1.178260 0.000034 -0.000008 -0.000004 + 4 h 2.553486 -0.397966 1.017274 -0.000009 -0.000009 0.000002 + 5 li 3.988347 1.860502 -1.278186 0.000005 0.000014 0.000008 + 6 li -0.319660 -2.399068 0.195024 0.000006 -0.000004 0.000009 + 7 li -3.270919 2.846912 -1.429087 0.000003 -0.000008 0.000026 + 8 h -0.090677 -6.216652 -1.159260 -0.000041 0.000002 -0.000005 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 46 -31.93433324 -1.2D-08 0.00003 0.00000 0.00067 0.00125 196.5 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92115 0.00000 + 2 Stretch 1 4 1.92114 -0.00000 + 3 Stretch 1 5 2.89155 -0.00000 + 4 Stretch 1 6 2.60442 0.00000 + 5 Stretch 1 7 2.89151 -0.00001 + 6 Stretch 2 6 1.90346 0.00000 + 7 Stretch 2 7 1.86480 -0.00001 + 8 Stretch 3 8 0.77504 -0.00003 + 9 Stretch 4 5 1.86558 0.00000 + 10 Stretch 4 6 1.90323 0.00000 + 11 Stretch 6 8 2.14695 0.00001 + 12 Bend 1 2 6 85.83660 0.00000 + 13 Bend 1 2 7 99.58035 -0.00000 + 14 Bend 1 4 5 99.55525 -0.00000 + 15 Bend 1 4 6 85.84335 0.00000 + 16 Bend 1 5 4 40.93336 -0.00000 + 17 Bend 1 6 8 165.77031 0.00000 + 18 Bend 1 6 2 47.36666 -0.00000 + 19 Bend 1 6 4 47.36677 -0.00000 + 20 Bend 1 7 2 40.93070 0.00000 + 21 Bend 2 1 4 91.19840 0.00000 + 22 Bend 2 1 5 100.74413 0.00000 + 23 Bend 2 1 6 46.79673 -0.00000 + 24 Bend 2 1 7 39.48894 -0.00000 + 25 Bend 2 6 8 143.93272 -0.00000 + 26 Bend 2 6 4 92.29788 -0.00000 + 27 Bend 3 8 6 79.59923 0.00000 + 28 Bend 4 1 5 39.51139 0.00000 + 29 Bend 4 1 6 46.78988 0.00000 + 30 Bend 4 1 7 100.75057 0.00000 + 31 Bend 4 6 8 123.69430 0.00000 + 32 Bend 5 1 6 73.57648 0.00000 + 33 Bend 5 1 7 84.21204 0.00000 + 34 Bend 5 4 6 122.18895 0.00000 + 35 Bend 6 1 7 73.57134 -0.00000 + 36 Bend 6 2 7 122.20479 0.00000 + 37 Torsion 1 2 6 8 166.88438 0.00000 + 38 Torsion 1 2 6 4 -16.60403 0.00000 + 39 Torsion 1 4 6 8 -165.86366 -0.00000 + 40 Torsion 1 4 6 2 16.60400 0.00000 + 41 Torsion 1 5 4 6 91.09483 0.00000 + 42 Torsion 1 6 8 3 134.38708 0.00000 + 43 Torsion 1 6 2 7 98.70596 -0.00000 + 44 Torsion 1 6 4 5 -98.68015 0.00000 + 45 Torsion 1 7 2 6 -91.10552 -0.00000 + 46 Torsion 2 1 4 5 105.52800 0.00000 + 47 Torsion 2 1 4 6 -16.43686 -0.00000 + 48 Torsion 2 1 5 4 -78.65989 0.00000 + 49 Torsion 2 1 6 8 -147.07883 -0.00000 + 50 Torsion 2 1 6 4 157.16375 -0.00000 + 51 Torsion 2 6 8 3 -2.83512 -0.00000 + 52 Torsion 2 6 1 4 -157.16375 0.00000 + 53 Torsion 2 6 1 5 -122.91950 0.00000 + 54 Torsion 2 6 1 7 -34.22016 0.00000 + 55 Torsion 2 6 4 5 -82.07615 0.00000 + 56 Torsion 2 7 1 4 78.64186 -0.00000 + 57 Torsion 2 7 1 5 114.68732 0.00000 + 58 Torsion 2 7 1 6 40.13702 -0.00000 + 59 Torsion 3 8 6 4 -178.64459 0.00000 + 60 Torsion 4 1 2 6 16.43496 0.00000 + 61 Torsion 4 1 2 7 -105.54541 -0.00000 + 62 Torsion 4 1 6 8 55.75742 0.00000 + 63 Torsion 4 5 1 6 -40.13848 0.00000 + 64 Torsion 4 5 1 7 -114.68330 0.00000 + 65 Torsion 4 6 1 5 34.24425 0.00000 + 66 Torsion 4 6 1 7 122.94359 0.00000 + 67 Torsion 4 6 2 7 82.10193 -0.00000 + 68 Torsion 5 1 2 6 55.03992 0.00000 + 69 Torsion 5 1 2 7 -66.94046 0.00000 + 70 Torsion 5 1 4 6 -121.96486 -0.00000 + 71 Torsion 5 1 6 8 90.00166 0.00000 + 72 Torsion 5 4 1 6 121.96486 0.00000 + 73 Torsion 5 4 1 7 66.94767 0.00000 + 74 Torsion 5 4 6 8 95.45620 0.00000 + 75 Torsion 6 1 2 7 -121.98038 -0.00000 + 76 Torsion 6 2 1 7 121.98038 0.00000 + 77 Torsion 6 4 1 7 -55.01719 0.00000 + 78 Torsion 7 1 6 8 178.70101 0.00000 + 79 Torsion 7 2 6 8 -94.40966 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 196.5 + Time prior to 1st pass: 196.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343332618 -5.19D+01 1.72D-05 1.98D-08 197.1 + 5.16D-06 2.11D-08 + d= 0,ls=0.0,diis 2 -31.9343332746 -1.28D-08 9.36D-06 6.07D-09 197.6 + 1.94D-06 3.44D-09 + d= 0,ls=0.0,diis 3 -31.9343332762 -1.61D-09 5.68D-06 4.09D-09 198.1 + 9.97D-07 2.42D-09 + + + Total DFT energy = -31.934333276232 + One electron energy = -78.891525408117 + Coulomb energy = 35.356580240895 + Exchange-Corr. energy = -8.392690422936 + Nuclear repulsion energy = 19.993302313926 + + Numeric. integr. density = 15.000000740761 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-5.9D-08 hess= 2.2D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 47 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10770933 0.96665348 1.40943409 + 2 h 1.0000 -1.36816726 0.15985816 0.48169045 + 3 h 1.0000 -0.81535658 -3.18376353 -0.62321791 + 4 h 1.0000 1.35103989 -0.21069301 0.53870539 + 5 li 3.0000 2.10992314 0.98394757 -0.67677063 + 6 li 3.0000 -0.16926954 -1.26935914 0.10325037 + 7 li 3.0000 -1.73064481 1.50676417 -0.75661965 + 8 h 1.0000 -0.04766120 -3.28938578 -0.61402282 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9933023139 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1379674101 0.0756534277 0.0397553941 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934333276232 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.203541 1.826710 2.663444 0.000001 0.000003 -0.000018 + 2 h -2.585461 0.302088 0.910263 0.000012 -0.000002 -0.000008 + 3 h -1.540801 -6.016441 -1.177711 0.000071 -0.000016 -0.000005 + 4 h 2.553095 -0.398152 1.018006 -0.000017 -0.000011 0.000007 + 5 li 3.987177 1.859391 -1.278911 0.000001 0.000012 0.000008 + 6 li -0.319873 -2.398741 0.195115 0.000012 0.000002 0.000007 + 7 li -3.270444 2.847371 -1.429804 -0.000003 0.000005 0.000014 + 8 h -0.090067 -6.216038 -1.160335 -0.000078 0.000007 -0.000006 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 47 -31.93433328 -3.7D-08 0.00007 0.00001 0.00060 0.00117 199.4 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92090 -0.00000 + 2 Stretch 1 4 1.92099 -0.00000 + 3 Stretch 1 5 2.89161 -0.00000 + 4 Stretch 1 6 2.60434 -0.00000 + 5 Stretch 1 7 2.89189 -0.00000 + 6 Stretch 2 6 1.90348 0.00000 + 7 Stretch 2 7 1.86520 -0.00000 + 8 Stretch 3 8 0.77498 -0.00007 + 9 Stretch 4 5 1.86560 0.00000 + 10 Stretch 4 6 1.90309 -0.00000 + 11 Stretch 6 8 2.14704 0.00001 + 12 Bend 1 2 6 85.83996 0.00000 + 13 Bend 1 2 7 99.59387 -0.00000 + 14 Bend 1 4 5 99.56309 -0.00000 + 15 Bend 1 4 6 85.84835 0.00000 + 16 Bend 1 5 4 40.92713 -0.00000 + 17 Bend 1 6 8 165.76842 0.00000 + 18 Bend 1 6 2 47.36060 -0.00000 + 19 Bend 1 6 4 47.36418 -0.00000 + 20 Bend 1 7 2 40.91541 0.00000 + 21 Bend 2 1 4 91.20053 -0.00000 + 22 Bend 2 1 5 100.72340 0.00000 + 23 Bend 2 1 6 46.79944 0.00000 + 24 Bend 2 1 7 39.49072 0.00000 + 25 Bend 2 6 8 143.95162 0.00000 + 26 Bend 2 6 4 92.29147 -0.00000 + 27 Bend 3 8 6 79.60862 0.00001 + 28 Bend 4 1 5 39.50978 0.00000 + 29 Bend 4 1 6 46.78747 -0.00000 + 30 Bend 4 1 7 100.74307 0.00000 + 31 Bend 4 6 8 123.68142 0.00000 + 32 Bend 5 1 6 73.55648 0.00000 + 33 Bend 5 1 7 84.18390 0.00000 + 34 Bend 5 4 6 122.14773 0.00000 + 35 Bend 6 1 7 73.56584 0.00000 + 36 Bend 6 2 7 122.18216 0.00000 + 37 Torsion 1 2 6 8 166.90168 0.00000 + 38 Torsion 1 2 6 4 -16.59691 0.00000 + 39 Torsion 1 4 6 8 -165.87743 -0.00000 + 40 Torsion 1 4 6 2 16.59593 -0.00000 + 41 Torsion 1 5 4 6 91.09833 0.00000 + 42 Torsion 1 6 8 3 134.37986 -0.00000 + 43 Torsion 1 6 2 7 98.72352 -0.00000 + 44 Torsion 1 6 4 5 -98.69161 0.00000 + 45 Torsion 1 7 2 6 -91.11398 -0.00000 + 46 Torsion 2 1 4 5 105.49261 0.00000 + 47 Torsion 2 1 4 6 -16.43136 0.00000 + 48 Torsion 2 1 5 4 -78.68909 0.00000 + 49 Torsion 2 1 6 8 -147.14847 0.00000 + 50 Torsion 2 1 6 4 157.17269 0.00000 + 51 Torsion 2 6 8 3 -2.92302 -0.00000 + 52 Torsion 2 6 1 4 -157.17269 -0.00000 + 53 Torsion 2 6 1 5 -122.90839 0.00000 + 54 Torsion 2 6 1 7 -34.23214 0.00000 + 55 Torsion 2 6 4 5 -82.09568 0.00000 + 56 Torsion 2 7 1 4 78.65568 -0.00000 + 57 Torsion 2 7 1 5 114.68960 0.00000 + 58 Torsion 2 7 1 6 40.15220 -0.00000 + 59 Torsion 3 8 6 4 -178.72086 -0.00000 + 60 Torsion 4 1 2 6 16.42805 -0.00000 + 61 Torsion 4 1 2 7 -105.53015 -0.00000 + 62 Torsion 4 1 6 8 55.67885 -0.00000 + 63 Torsion 4 5 1 6 -40.16305 0.00000 + 64 Torsion 4 5 1 7 -114.71044 -0.00000 + 65 Torsion 4 6 1 5 34.26430 0.00000 + 66 Torsion 4 6 1 7 122.94055 0.00000 + 67 Torsion 4 6 2 7 82.12660 0.00000 + 68 Torsion 5 1 2 6 55.03614 0.00000 + 69 Torsion 5 1 2 7 -66.92206 -0.00000 + 70 Torsion 5 1 4 6 -121.92397 -0.00000 + 71 Torsion 5 1 6 8 89.94314 0.00000 + 72 Torsion 5 4 1 6 121.92397 0.00000 + 73 Torsion 5 4 1 7 66.90831 0.00000 + 74 Torsion 5 4 6 8 95.43095 0.00000 + 75 Torsion 6 1 2 7 -121.95820 -0.00000 + 76 Torsion 6 2 1 7 121.95820 0.00000 + 77 Torsion 6 4 1 7 -55.01566 -0.00000 + 78 Torsion 7 1 6 8 178.61940 0.00000 + 79 Torsion 7 2 6 8 -94.37480 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 199.4 + Time prior to 1st pass: 199.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343333027 -5.19D+01 1.78D-05 2.01D-08 200.0 + 6.86D-06 2.11D-08 + d= 0,ls=0.0,diis 2 -31.9343333189 -1.62D-08 8.89D-06 5.96D-09 200.5 + 1.91D-06 3.22D-09 + d= 0,ls=0.0,diis 3 -31.9343333208 -1.92D-09 5.41D-06 3.71D-09 200.9 + 1.00D-06 2.24D-09 + + + Total DFT energy = -31.934333320784 + One electron energy = -78.892978117687 + Coulomb energy = 35.357268195499 + Exchange-Corr. energy = -8.392693476484 + Nuclear repulsion energy = 19.994070077888 + + Numeric. integr. density = 15.000000782153 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-5.8D-08 hess= 1.3D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 48 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10778979 0.96654588 1.40967296 + 2 h 1.0000 -1.36823898 0.16024776 0.48218625 + 3 h 1.0000 -0.81484521 -3.18360799 -0.62371521 + 4 h 1.0000 1.35087432 -0.21093459 0.53893714 + 5 li 3.0000 2.10932337 0.98311358 -0.67722517 + 6 li 3.0000 -0.16970857 -1.26916218 0.10326744 + 7 li 3.0000 -1.73049155 1.50692079 -0.75690723 + 8 h 1.0000 -0.04713021 -3.28910132 -0.61376688 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9940700779 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1349246650 0.0734310704 0.0379179070 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934333320784 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.203693 1.826507 2.663896 0.000002 0.000000 -0.000021 + 2 h -2.585597 0.302824 0.911200 0.000019 -0.000006 0.000004 + 3 h -1.539834 -6.016147 -1.178651 0.000064 -0.000014 -0.000004 + 4 h 2.552782 -0.398609 1.018444 -0.000014 -0.000009 0.000008 + 5 li 3.986043 1.857815 -1.279770 -0.000006 0.000007 0.000012 + 6 li -0.320703 -2.398369 0.195147 0.000013 0.000002 0.000003 + 7 li -3.270155 2.847667 -1.430347 -0.000008 0.000013 0.000004 + 8 h -0.089063 -6.215500 -1.159851 -0.000070 0.000007 -0.000006 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 48 -31.93433332 -4.5D-08 0.00007 0.00001 0.00069 0.00158 202.3 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92068 -0.00001 + 2 Stretch 1 4 1.92091 -0.00001 + 3 Stretch 1 5 2.89164 -0.00001 + 4 Stretch 1 6 2.60424 -0.00000 + 5 Stretch 1 7 2.89229 -0.00000 + 6 Stretch 2 6 1.90349 0.00000 + 7 Stretch 2 7 1.86550 0.00001 + 8 Stretch 3 8 0.77499 -0.00007 + 9 Stretch 4 5 1.86549 0.00000 + 10 Stretch 4 6 1.90311 -0.00000 + 11 Stretch 6 8 2.14693 0.00001 + 12 Bend 1 2 6 85.84188 0.00000 + 13 Bend 1 2 7 99.60940 -0.00000 + 14 Bend 1 4 5 99.57079 -0.00000 + 15 Bend 1 4 6 85.84588 0.00000 + 16 Bend 1 5 4 40.92366 0.00000 + 17 Bend 1 6 8 165.73392 0.00000 + 18 Bend 1 6 2 47.35603 -0.00000 + 19 Bend 1 6 4 47.36386 -0.00000 + 20 Bend 1 7 2 40.90073 -0.00000 + 21 Bend 2 1 4 91.20879 -0.00000 + 22 Bend 2 1 5 100.70981 0.00000 + 23 Bend 2 1 6 46.80209 0.00000 + 24 Bend 2 1 7 39.48987 0.00000 + 25 Bend 2 6 8 143.99416 0.00000 + 26 Bend 2 6 4 92.28989 -0.00000 + 27 Bend 3 8 6 79.61037 0.00001 + 28 Bend 4 1 5 39.50555 0.00000 + 29 Bend 4 1 6 46.79026 -0.00000 + 30 Bend 4 1 7 100.73535 0.00000 + 31 Bend 4 6 8 123.64179 0.00000 + 32 Bend 5 1 6 73.53898 0.00000 + 33 Bend 5 1 7 84.15990 0.00000 + 34 Bend 5 4 6 122.10815 0.00000 + 35 Bend 6 1 7 73.55425 0.00000 + 36 Bend 6 2 7 122.15000 0.00000 + 37 Torsion 1 2 6 8 166.88396 0.00000 + 38 Torsion 1 2 6 4 -16.58633 0.00000 + 39 Torsion 1 4 6 8 -165.86555 -0.00000 + 40 Torsion 1 4 6 2 16.58418 -0.00000 + 41 Torsion 1 5 4 6 91.09309 0.00000 + 42 Torsion 1 6 8 3 134.50875 -0.00000 + 43 Torsion 1 6 2 7 98.74233 -0.00000 + 44 Torsion 1 6 4 5 -98.69827 0.00000 + 45 Torsion 1 7 2 6 -91.12027 -0.00000 + 46 Torsion 2 1 4 5 105.46181 0.00000 + 47 Torsion 2 1 4 6 -16.42178 0.00000 + 48 Torsion 2 1 5 4 -78.71804 0.00000 + 49 Torsion 2 1 6 8 -147.22469 0.00000 + 50 Torsion 2 1 6 4 157.18748 0.00000 + 51 Torsion 2 6 8 3 -2.85306 -0.00000 + 52 Torsion 2 6 1 4 -157.18748 -0.00000 + 53 Torsion 2 6 1 5 -122.90603 0.00000 + 54 Torsion 2 6 1 7 -34.24735 -0.00000 + 55 Torsion 2 6 4 5 -82.11408 0.00000 + 56 Torsion 2 7 1 4 78.67865 -0.00000 + 57 Torsion 2 7 1 5 114.70013 -0.00000 + 58 Torsion 2 7 1 6 40.17403 -0.00000 + 59 Torsion 3 8 6 4 -178.68684 -0.00000 + 60 Torsion 4 1 2 6 16.41851 -0.00000 + 61 Torsion 4 1 2 7 -105.50767 -0.00000 + 62 Torsion 4 1 6 8 55.58783 -0.00000 + 63 Torsion 4 5 1 6 -40.19085 0.00000 + 64 Torsion 4 5 1 7 -114.73325 -0.00000 + 65 Torsion 4 6 1 5 34.28145 0.00000 + 66 Torsion 4 6 1 7 122.94013 0.00000 + 67 Torsion 4 6 2 7 82.15600 0.00000 + 68 Torsion 5 1 2 6 55.02726 0.00000 + 69 Torsion 5 1 2 7 -66.89892 -0.00000 + 70 Torsion 5 1 4 6 -121.88359 -0.00000 + 71 Torsion 5 1 6 8 89.86928 0.00000 + 72 Torsion 5 4 1 6 121.88359 0.00000 + 73 Torsion 5 4 1 7 66.87453 -0.00000 + 74 Torsion 5 4 6 8 95.43618 0.00000 + 75 Torsion 6 1 2 7 -121.92618 -0.00000 + 76 Torsion 6 2 1 7 121.92618 0.00000 + 77 Torsion 6 4 1 7 -55.00906 -0.00000 + 78 Torsion 7 1 6 8 178.52796 0.00000 + 79 Torsion 7 2 6 8 -94.37372 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 202.4 + Time prior to 1st pass: 202.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343332994 -5.19D+01 2.74D-05 9.43D-08 202.9 + 1.17D-05 9.66D-08 + d= 0,ls=0.0,diis 2 -31.9343333596 -6.02D-08 1.47D-05 1.22D-08 203.4 + 3.15D-06 6.39D-09 + d= 0,ls=0.0,diis 3 -31.9343333543 5.28D-09 9.55D-06 1.34D-08 203.9 + 1.81D-06 7.88D-09 + + + Total DFT energy = -31.934333354312 + One electron energy = -78.895337909114 + Coulomb energy = 35.358370289108 + Exchange-Corr. energy = -8.392686830758 + Nuclear repulsion energy = 19.995321096452 + + Numeric. integr. density = 15.000000839110 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-7.8D-08 hess= 4.4D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 49 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10798251 0.96635182 1.40999495 + 2 h 1.0000 -1.36848977 0.16073219 0.48299200 + 3 h 1.0000 -0.81404721 -3.18287493 -0.62525495 + 4 h 1.0000 1.35075597 -0.21130185 0.53905566 + 5 li 3.0000 2.10857857 0.98192538 -0.67788738 + 6 li 3.0000 -0.17050709 -1.26886168 0.10323692 + 7 li 3.0000 -1.73032836 1.50691598 -0.75721209 + 8 h 1.0000 -0.04637166 -3.28886499 -0.61247583 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9953210965 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1304368846 0.0693244407 0.0353645259 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934333354312 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204057 1.826140 2.664504 0.000002 -0.000001 -0.000023 + 2 h -2.586071 0.303740 0.912723 0.000020 -0.000010 0.000018 + 3 h -1.538326 -6.014761 -1.181561 0.000016 -0.000004 -0.000004 + 4 h 2.552559 -0.399303 1.018667 0.000002 -0.000003 0.000006 + 5 li 3.984636 1.855570 -1.281021 -0.000015 -0.000001 0.000022 + 6 li -0.322212 -2.397801 0.195089 0.000006 -0.000000 -0.000006 + 7 li -3.269846 2.847658 -1.430923 -0.000012 0.000018 -0.000007 + 8 h -0.087630 -6.215054 -1.157411 -0.000020 0.000002 -0.000005 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 49 -31.93433335 -3.4D-08 0.00002 0.00000 0.00124 0.00291 205.2 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92050 -0.00001 + 2 Stretch 1 4 1.92091 -0.00000 + 3 Stretch 1 5 2.89169 -0.00001 + 4 Stretch 1 6 2.60410 -0.00000 + 5 Stretch 1 7 2.89282 0.00000 + 6 Stretch 2 6 1.90345 0.00000 + 7 Stretch 2 7 1.86581 0.00001 + 8 Stretch 3 8 0.77506 -0.00002 + 9 Stretch 4 5 1.86522 -0.00001 + 10 Stretch 4 6 1.90332 -0.00000 + 11 Stretch 6 8 2.14664 0.00000 + 12 Bend 1 2 6 85.84216 0.00000 + 13 Bend 1 2 7 99.62959 -0.00000 + 14 Bend 1 4 5 99.58312 -0.00000 + 15 Bend 1 4 6 85.83443 0.00000 + 16 Bend 1 5 4 40.92082 0.00000 + 17 Bend 1 6 8 165.65698 0.00000 + 18 Bend 1 6 2 47.35369 -0.00000 + 19 Bend 1 6 4 47.36625 -0.00000 + 20 Bend 1 7 2 40.88421 -0.00000 + 21 Bend 2 1 4 91.22420 0.00000 + 22 Bend 2 1 5 100.69788 0.00000 + 23 Bend 2 1 6 46.80415 0.00000 + 24 Bend 2 1 7 39.48620 0.00000 + 25 Bend 2 6 8 144.06285 0.00000 + 26 Bend 2 6 4 92.29477 -0.00000 + 27 Bend 3 8 6 79.60332 0.00000 + 28 Bend 4 1 5 39.49606 0.00000 + 29 Bend 4 1 6 46.79932 -0.00000 + 30 Bend 4 1 7 100.72075 0.00000 + 31 Bend 4 6 8 123.57207 0.00000 + 32 Bend 5 1 6 73.51832 0.00000 + 33 Bend 5 1 7 84.12960 0.00000 + 34 Bend 5 4 6 122.05948 0.00000 + 35 Bend 6 1 7 73.53056 0.00000 + 36 Bend 6 2 7 122.09527 0.00000 + 37 Torsion 1 2 6 8 166.81261 0.00000 + 38 Torsion 1 2 6 4 -16.57076 0.00000 + 39 Torsion 1 4 6 8 -165.81522 -0.00000 + 40 Torsion 1 4 6 2 16.56732 -0.00000 + 41 Torsion 1 5 4 6 91.07840 0.00000 + 42 Torsion 1 6 8 3 134.78835 -0.00000 + 43 Torsion 1 6 2 7 98.76508 0.00000 + 44 Torsion 1 6 4 5 -98.70460 0.00000 + 45 Torsion 1 7 2 6 -91.12339 -0.00000 + 46 Torsion 2 1 4 5 105.42637 0.00000 + 47 Torsion 2 1 4 6 -16.40634 0.00000 + 48 Torsion 2 1 5 4 -78.75424 0.00000 + 49 Torsion 2 1 6 8 -147.28327 0.00000 + 50 Torsion 2 1 6 4 157.21047 0.00000 + 51 Torsion 2 6 8 3 -2.57217 0.00000 + 52 Torsion 2 6 1 4 -157.21047 -0.00000 + 53 Torsion 2 6 1 5 -122.91114 -0.00000 + 54 Torsion 2 6 1 7 -34.27244 -0.00000 + 55 Torsion 2 6 4 5 -82.13728 0.00000 + 56 Torsion 2 7 1 4 78.72081 -0.00000 + 57 Torsion 2 7 1 5 114.72410 -0.00000 + 58 Torsion 2 7 1 6 40.21054 -0.00000 + 59 Torsion 3 8 6 4 -178.51364 -0.00000 + 60 Torsion 4 1 2 6 16.40500 -0.00000 + 61 Torsion 4 1 2 7 -105.46611 -0.00000 + 62 Torsion 4 1 6 8 55.50627 -0.00000 + 63 Torsion 4 5 1 6 -40.22994 0.00000 + 64 Torsion 4 5 1 7 -114.75657 -0.00000 + 65 Torsion 4 6 1 5 34.29933 0.00000 + 66 Torsion 4 6 1 7 122.93803 -0.00000 + 67 Torsion 4 6 2 7 82.19431 0.00000 + 68 Torsion 5 1 2 6 55.01059 -0.00000 + 69 Torsion 5 1 2 7 -66.86052 -0.00000 + 70 Torsion 5 1 4 6 -121.83271 -0.00000 + 71 Torsion 5 1 6 8 89.80560 -0.00000 + 72 Torsion 5 4 1 6 121.83271 0.00000 + 73 Torsion 5 4 1 7 66.83565 -0.00000 + 74 Torsion 5 4 6 8 95.48018 0.00000 + 75 Torsion 6 1 2 7 -121.87111 -0.00000 + 76 Torsion 6 2 1 7 121.87111 0.00000 + 77 Torsion 6 4 1 7 -54.99706 -0.00000 + 78 Torsion 7 1 6 8 178.44430 -0.00000 + 79 Torsion 7 2 6 8 -94.42231 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 205.3 + Time prior to 1st pass: 205.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343333783 -5.19D+01 7.93D-06 1.56D-08 205.9 + 4.30D-06 1.60D-08 + d= 0,ls=0.0,diis 2 -31.9343333881 -9.80D-09 2.33D-06 7.82D-10 206.4 + 7.90D-07 4.73D-10 + + + Total DFT energy = -31.934333388127 + One electron energy = -78.896474559385 + Coulomb energy = 35.358991914988 + Exchange-Corr. energy = -8.392700340721 + Nuclear repulsion energy = 19.995849596992 + + Numeric. integr. density = 15.000000855409 + + Total iterative time = 1.1s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.8D-08 hess=-1.6D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 50 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10805898 0.96621760 1.41013050 + 2 h 1.0000 -1.36862756 0.16081297 0.48319387 + 3 h 1.0000 -0.81381009 -3.18246033 -0.62585449 + 4 h 1.0000 1.35076604 -0.21141538 0.53901072 + 5 li 3.0000 2.10838089 0.98162754 -0.67809826 + 6 li 3.0000 -0.17078312 -1.26877590 0.10320247 + 7 li 3.0000 -1.73024030 1.50680696 -0.75727953 + 8 h 1.0000 -0.04617188 -3.28879154 -0.61185600 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9958495970 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1292683634 0.0676036708 0.0346947255 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934333388127 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204202 1.825887 2.664760 0.000003 -0.000007 -0.000024 + 2 h -2.586331 0.303892 0.913104 0.000017 -0.000010 0.000018 + 3 h -1.537878 -6.013978 -1.182693 0.000005 0.000001 -0.000003 + 4 h 2.552578 -0.399517 1.018583 0.000010 -0.000000 0.000002 + 5 li 3.984262 1.855007 -1.281420 -0.000018 -0.000005 0.000024 + 6 li -0.322733 -2.397639 0.195024 0.000002 0.000004 -0.000005 + 7 li -3.269680 2.847452 -1.431051 -0.000011 0.000015 -0.000008 + 8 h -0.087252 -6.214915 -1.156240 -0.000007 0.000002 -0.000003 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 50 -31.93433339 -3.4D-08 0.00001 0.00000 0.00046 0.00117 207.8 ok ok @@ -4909,173 +12055,189 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91572 0.00000 - 2 Stretch 1 4 1.91569 0.00000 - 3 Stretch 1 5 2.90404 0.00000 - 4 Stretch 1 6 2.60263 0.00001 - 5 Stretch 1 7 2.90404 0.00000 - 6 Stretch 2 6 1.90665 0.00001 - 7 Stretch 2 7 1.86423 -0.00000 - 8 Stretch 3 8 0.77482 -0.00000 - 9 Stretch 4 5 1.86420 -0.00000 - 10 Stretch 4 6 1.90668 0.00001 - 11 Stretch 6 8 2.15592 -0.00000 - 12 Bend 1 2 6 85.82692 0.00000 - 13 Bend 1 2 7 100.38927 0.00000 - 14 Bend 1 4 5 100.39160 0.00000 - 15 Bend 1 4 6 85.82675 0.00000 - 16 Bend 1 5 4 40.45463 0.00000 - 17 Bend 1 6 8 159.62887 -0.00000 - 18 Bend 1 6 2 47.23281 -0.00000 - 19 Bend 1 6 4 47.23198 -0.00000 - 20 Bend 1 7 2 40.45564 0.00000 - 21 Bend 2 1 4 91.57302 0.00000 - 22 Bend 2 1 5 100.37160 -0.00000 - 23 Bend 2 1 6 46.94027 0.00000 - 24 Bend 2 1 7 39.15509 -0.00000 - 25 Bend 2 6 8 133.30494 0.00000 - 26 Bend 2 6 4 92.13309 -0.00000 - 27 Bend 3 8 6 80.05323 -0.00000 - 28 Bend 4 1 5 39.15377 -0.00000 - 29 Bend 4 1 6 46.94127 0.00000 - 30 Bend 4 1 7 100.37066 -0.00000 - 31 Bend 4 6 8 133.35053 0.00000 - 32 Bend 5 1 6 72.92125 -0.00000 - 33 Bend 5 1 7 83.60010 0.00000 - 34 Bend 5 4 6 120.95961 -0.00000 - 35 Bend 6 1 7 72.92075 -0.00000 - 36 Bend 6 2 7 120.95804 -0.00000 - 37 Torsion 1 2 6 8 -152.00783 0.00000 - 38 Torsion 1 2 6 4 16.24912 0.00000 - 39 Torsion 1 4 6 8 151.99866 -0.00000 - 40 Torsion 1 4 6 2 -16.24935 -0.00000 - 41 Torsion 1 5 4 6 -91.35996 -0.00000 - 42 Torsion 1 6 8 3 179.86424 -0.00000 - 43 Torsion 1 6 2 7 -99.61829 -0.00000 - 44 Torsion 1 6 4 5 99.62094 0.00000 - 45 Torsion 1 7 2 6 91.35844 0.00000 - 46 Torsion 2 1 4 5 -104.56689 0.00000 - 47 Torsion 2 1 4 6 16.16503 0.00000 - 48 Torsion 2 1 5 4 79.59651 0.00000 - 49 Torsion 2 1 6 8 101.12957 0.00000 - 50 Torsion 2 1 6 4 -157.61070 0.00000 - 51 Torsion 2 6 8 3 -98.31436 -0.00000 - 52 Torsion 2 6 1 4 157.61070 -0.00000 - 53 Torsion 2 6 1 5 123.01570 -0.00000 - 54 Torsion 2 6 1 7 34.59689 -0.00000 - 55 Torsion 2 6 4 5 83.37159 0.00000 - 56 Torsion 2 7 1 4 -79.59826 -0.00000 - 57 Torsion 2 7 1 5 -115.12906 0.00000 - 58 Torsion 2 7 1 6 -41.07316 -0.00000 - 59 Torsion 3 8 6 4 97.92738 0.00000 - 60 Torsion 4 1 2 6 -16.16530 -0.00000 - 61 Torsion 4 1 2 7 104.56500 -0.00000 - 62 Torsion 4 1 6 8 -101.25973 -0.00000 - 63 Torsion 4 5 1 6 41.07300 0.00000 - 64 Torsion 4 5 1 7 115.12836 -0.00000 - 65 Torsion 4 6 1 5 -34.59500 0.00000 - 66 Torsion 4 6 1 7 -123.01381 0.00000 - 67 Torsion 4 6 2 7 -83.36916 -0.00000 - 68 Torsion 5 1 2 6 -54.57336 0.00000 - 69 Torsion 5 1 2 7 66.15695 0.00000 - 70 Torsion 5 1 4 6 120.73192 -0.00000 - 71 Torsion 5 1 6 8 -135.85473 0.00000 - 72 Torsion 5 4 1 6 -120.73192 0.00000 - 73 Torsion 5 4 1 7 -66.15730 -0.00000 - 74 Torsion 5 4 6 8 -108.38040 0.00000 - 75 Torsion 6 1 2 7 120.73030 -0.00000 - 76 Torsion 6 2 1 7 -120.73030 0.00000 - 77 Torsion 6 4 1 7 54.57462 -0.00000 - 78 Torsion 7 1 6 8 135.72646 -0.00000 - 79 Torsion 7 2 6 8 108.37389 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.92054 -0.00000 + 2 Stretch 1 4 1.92093 -0.00000 + 3 Stretch 1 5 2.89175 -0.00001 + 4 Stretch 1 6 2.60404 -0.00000 + 5 Stretch 1 7 2.89297 0.00001 + 6 Stretch 2 6 1.90340 -0.00000 + 7 Stretch 2 7 1.86581 0.00001 + 8 Stretch 3 8 0.77509 -0.00000 + 9 Stretch 4 5 1.86512 -0.00001 + 10 Stretch 4 6 1.90343 -0.00000 + 11 Stretch 6 8 2.14646 -0.00000 + 12 Bend 1 2 6 85.83948 0.00000 + 13 Bend 1 2 7 99.63512 0.00000 + 14 Bend 1 4 5 99.58830 -0.00000 + 15 Bend 1 4 6 85.82781 -0.00000 + 16 Bend 1 5 4 40.91971 0.00000 + 17 Bend 1 6 8 165.62645 0.00000 + 18 Bend 1 6 2 47.35643 -0.00000 + 19 Bend 1 6 4 47.36815 -0.00000 + 20 Bend 1 7 2 40.88193 -0.00000 + 21 Bend 2 1 4 91.22925 0.00000 + 22 Bend 2 1 5 100.69433 0.00000 + 23 Bend 2 1 6 46.80409 0.00000 + 24 Bend 2 1 7 39.48295 0.00000 + 25 Bend 2 6 8 144.08274 -0.00000 + 26 Bend 2 6 4 92.29980 -0.00000 + 27 Bend 3 8 6 79.59629 -0.00000 + 28 Bend 4 1 5 39.49199 -0.00000 + 29 Bend 4 1 6 46.80405 0.00000 + 30 Bend 4 1 7 100.71284 0.00000 + 31 Bend 4 6 8 123.54867 0.00000 + 32 Bend 5 1 6 73.51389 0.00000 + 33 Bend 5 1 7 84.11891 0.00000 + 34 Bend 5 4 6 122.04785 0.00000 + 35 Bend 6 1 7 73.52037 0.00000 + 36 Bend 6 2 7 122.07720 0.00000 + 37 Torsion 1 2 6 8 166.77842 0.00000 + 38 Torsion 1 2 6 4 -16.56934 0.00000 + 39 Torsion 1 4 6 8 -165.78957 -0.00000 + 40 Torsion 1 4 6 2 16.56613 -0.00000 + 41 Torsion 1 5 4 6 91.07165 -0.00000 + 42 Torsion 1 6 8 3 134.88515 -0.00000 + 43 Torsion 1 6 2 7 98.76952 0.00000 + 44 Torsion 1 6 4 5 -98.70633 0.00000 + 45 Torsion 1 7 2 6 -91.12039 -0.00000 + 46 Torsion 2 1 4 5 105.41561 0.00000 + 47 Torsion 2 1 4 6 -16.40437 0.00000 + 48 Torsion 2 1 5 4 -78.76525 0.00000 + 49 Torsion 2 1 6 8 -147.28389 0.00000 + 50 Torsion 2 1 6 4 157.21329 0.00000 + 51 Torsion 2 6 8 3 -2.44865 0.00000 + 52 Torsion 2 6 1 4 -157.21329 -0.00000 + 53 Torsion 2 6 1 5 -122.91106 -0.00000 + 54 Torsion 2 6 1 7 -34.27969 -0.00000 + 55 Torsion 2 6 4 5 -82.14020 0.00000 + 56 Torsion 2 7 1 4 78.73773 0.00000 + 57 Torsion 2 7 1 5 114.73500 -0.00000 + 58 Torsion 2 7 1 6 40.22283 -0.00000 + 59 Torsion 3 8 6 4 -178.43397 -0.00000 + 60 Torsion 4 1 2 6 16.40436 -0.00000 + 61 Torsion 4 1 2 7 -105.44811 -0.00000 + 62 Torsion 4 1 6 8 55.50282 0.00000 + 63 Torsion 4 5 1 6 -40.24149 -0.00000 + 64 Torsion 4 5 1 7 -114.76057 -0.00000 + 65 Torsion 4 6 1 5 34.30224 -0.00000 + 66 Torsion 4 6 1 7 122.93360 -0.00000 + 67 Torsion 4 6 2 7 82.20018 0.00000 + 68 Torsion 5 1 2 6 55.00783 -0.00000 + 69 Torsion 5 1 2 7 -66.84464 -0.00000 + 70 Torsion 5 1 4 6 -121.81999 -0.00000 + 71 Torsion 5 1 6 8 89.80506 -0.00000 + 72 Torsion 5 4 1 6 121.81999 0.00000 + 73 Torsion 5 4 1 7 66.82527 -0.00000 + 74 Torsion 5 4 6 8 95.50410 0.00000 + 75 Torsion 6 1 2 7 -121.85247 -0.00000 + 76 Torsion 6 2 1 7 121.85247 0.00000 + 77 Torsion 6 4 1 7 -54.99472 -0.00000 + 78 Torsion 7 1 6 8 178.43642 -0.00000 + 79 Torsion 7 2 6 8 -94.45207 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 153.6 - Time prior to 1st pass: 153.6 + Time after variat. SCF: 207.9 + Time prior to 1st pass: 207.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343333907 -5.19D+01 8.32D-06 1.96D-08 208.4 + 4.32D-06 1.95D-08 + d= 0,ls=0.0,diis 2 -31.9343334013 -1.06D-08 3.79D-06 1.26D-09 208.9 + 1.05D-06 7.27D-10 + d= 0,ls=0.0,diis 3 -31.9343334009 4.22D-10 2.44D-06 1.43D-09 209.4 + 5.33D-07 7.77D-10 - Total DFT energy = -31.934165981362 - One electron energy = -78.891070812650 - Coulomb energy = 35.356995014664 - Exchange-Corr. energy = -8.392488621854 - Nuclear repulsion energy = 19.992398438478 + Total DFT energy = -31.934333400855 + One electron energy = -78.896270386957 + Coulomb energy = 35.358770110721 + Exchange-Corr. energy = -8.392664167960 + Nuclear repulsion energy = 19.995831043341 - Numeric. integr. density = 14.999995093785 + Numeric. integr. density = 15.000000840078 - Total iterative time = 1.9s + Total iterative time = 1.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-4.6D-09 hess= 1.2D-09 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-2.0D-08 hess= 7.0D-09 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 22 + Step 51 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01003222 -0.94356380 1.43232581 - 2 h 1.0000 -1.37288265 0.02414567 0.52619745 - 3 h 1.0000 -0.02933266 3.13423922 -1.03046415 - 4 h 1.0000 1.37313032 0.05157676 0.52592474 - 5 li 3.0000 1.94812819 -1.21734594 -0.71283407 - 6 li 3.0000 -0.01241791 1.28756226 0.09251080 - 7 li 3.0000 -1.92259273 -1.25605025 -0.71249053 - 8 h 1.0000 -0.03458795 3.40649872 -0.30506503 - + 1 li 3.0000 0.10811197 0.96611765 1.41020643 + 2 h 1.0000 -1.36885975 0.16096554 0.48329353 + 3 h 1.0000 -0.81354280 -3.18229913 -0.62649495 + 4 h 1.0000 1.35068370 -0.21152373 0.53878207 + 5 li 3.0000 2.10841647 0.98147836 -0.67822886 + 6 li 3.0000 -0.17114269 -1.26870234 0.10304022 + 7 li 3.0000 -1.73016867 1.50693080 -0.75709752 + 8 h 1.0000 -0.04592525 -3.28894523 -0.61105163 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9923984385 + Effective nuclear repulsion energy (a.u.) 19.9958310433 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0109157510 0.4313623977 0.0285897536 - - + 0.1285148206 0.0674081627 0.0345627736 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165981362 + Total DFT energy = -31.934333400855 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -5085,20 +12247,676 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018958 -1.783077 2.706703 0.000000 -0.000007 0.000013 - 2 h -2.594372 0.045629 0.994369 -0.000004 -0.000006 -0.000002 - 3 h -0.055431 5.922853 -1.947295 -0.000000 -0.000002 -0.000002 - 4 h 2.594840 0.097466 0.993854 0.000004 -0.000007 -0.000002 - 5 li 3.681428 -2.300450 -1.347061 -0.000002 0.000002 0.000002 - 6 li -0.023466 2.433140 0.174820 -0.000001 0.000017 -0.000009 - 7 li -3.633173 -2.373591 -1.346412 0.000002 0.000002 0.000002 - 8 h -0.065362 6.437349 -0.576489 0.000001 0.000002 -0.000001 - - no constraints, skipping 0.0000000000000000 + 1 li 0.204302 1.825698 2.664904 0.000004 -0.000004 -0.000018 + 2 h -2.586770 0.304181 0.913292 0.000009 -0.000005 0.000013 + 3 h -1.537373 -6.013673 -1.183904 -0.000030 0.000007 -0.000004 + 4 h 2.552422 -0.399722 1.018150 0.000015 0.000002 -0.000001 + 5 li 3.984329 1.854725 -1.281667 -0.000016 -0.000005 0.000025 + 6 li -0.323413 -2.397500 0.194718 -0.000001 -0.000002 -0.000007 + 7 li -3.269545 2.847686 -1.430707 -0.000010 0.000010 -0.000005 + 8 h -0.086786 -6.215205 -1.154720 0.000028 -0.000003 -0.000002 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 22 -31.93416598 -3.4D-09 0.00001 0.00000 0.00018 0.00037 158.4 +@ 51 -31.93433340 -1.3D-08 0.00003 0.00000 0.00050 0.00152 210.7 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92065 -0.00000 + 2 Stretch 1 4 1.92099 -0.00000 + 3 Stretch 1 5 2.89189 -0.00001 + 4 Stretch 1 6 2.60405 -0.00000 + 5 Stretch 1 7 2.89292 0.00000 + 6 Stretch 2 6 1.90344 0.00000 + 7 Stretch 2 7 1.86567 0.00001 + 8 Stretch 3 8 0.77514 0.00003 + 9 Stretch 4 5 1.86508 -0.00001 + 10 Stretch 4 6 1.90354 0.00000 + 11 Stretch 6 8 2.14639 -0.00000 + 12 Bend 1 2 6 85.83636 0.00000 + 13 Bend 1 2 7 99.63387 0.00000 + 14 Bend 1 4 5 99.59419 -0.00000 + 15 Bend 1 4 6 85.82393 -0.00000 + 16 Bend 1 5 4 40.91794 0.00000 + 17 Bend 1 6 8 165.58504 0.00000 + 18 Bend 1 6 2 47.35913 -0.00000 + 19 Bend 1 6 4 47.36929 -0.00000 + 20 Bend 1 7 2 40.88560 -0.00000 + 21 Bend 2 1 4 91.23200 0.00000 + 22 Bend 2 1 5 100.69702 0.00000 + 23 Bend 2 1 6 46.80451 0.00000 + 24 Bend 2 1 7 39.48053 0.00000 + 25 Bend 2 6 8 144.10837 -0.00000 + 26 Bend 2 6 4 92.30321 -0.00000 + 27 Bend 3 8 6 79.59295 -0.00000 + 28 Bend 4 1 5 39.48787 -0.00000 + 29 Bend 4 1 6 46.80678 0.00000 + 30 Bend 4 1 7 100.70671 0.00000 + 31 Bend 4 6 8 123.52172 0.00000 + 32 Bend 5 1 6 73.51432 0.00000 + 33 Bend 5 1 7 84.11722 0.00000 + 34 Bend 5 4 6 122.05149 0.00000 + 35 Bend 6 1 7 73.51443 0.00000 + 36 Bend 6 2 7 122.06704 0.00000 + 37 Torsion 1 2 6 8 166.72737 0.00000 + 38 Torsion 1 2 6 4 -16.57063 0.00000 + 39 Torsion 1 4 6 8 -165.75071 -0.00000 + 40 Torsion 1 4 6 2 16.56785 -0.00000 + 41 Torsion 1 5 4 6 91.07139 -0.00000 + 42 Torsion 1 6 8 3 134.98141 -0.00000 + 43 Torsion 1 6 2 7 98.76587 0.00000 + 44 Torsion 1 6 4 5 -98.71096 0.00000 + 45 Torsion 1 7 2 6 -91.11403 -0.00000 + 46 Torsion 2 1 4 5 105.41776 0.00000 + 47 Torsion 2 1 4 6 -16.40543 0.00000 + 48 Torsion 2 1 5 4 -78.76452 -0.00000 + 49 Torsion 2 1 6 8 -147.27097 0.00000 + 50 Torsion 2 1 6 4 157.21197 0.00000 + 51 Torsion 2 6 8 3 -2.29889 0.00000 + 52 Torsion 2 6 1 4 -157.21197 -0.00000 + 53 Torsion 2 6 1 5 -122.91459 -0.00000 + 54 Torsion 2 6 1 7 -34.28347 -0.00000 + 55 Torsion 2 6 4 5 -82.14311 0.00000 + 56 Torsion 2 7 1 4 78.74898 0.00000 + 57 Torsion 2 7 1 5 114.74357 -0.00000 + 58 Torsion 2 7 1 6 40.23034 -0.00000 + 59 Torsion 3 8 6 4 -178.34516 -0.00000 + 60 Torsion 4 1 2 6 16.40606 -0.00000 + 61 Torsion 4 1 2 7 -105.43559 -0.00000 + 62 Torsion 4 1 6 8 55.51706 0.00000 + 63 Torsion 4 5 1 6 -40.24187 -0.00000 + 64 Torsion 4 5 1 7 -114.75521 -0.00000 + 65 Torsion 4 6 1 5 34.29738 -0.00000 + 66 Torsion 4 6 1 7 122.92850 0.00000 + 67 Torsion 4 6 2 7 82.19523 0.00000 + 68 Torsion 5 1 2 6 55.00547 -0.00000 + 69 Torsion 5 1 2 7 -66.83619 -0.00000 + 70 Torsion 5 1 4 6 -121.82320 -0.00000 + 71 Torsion 5 1 6 8 89.81444 -0.00000 + 72 Torsion 5 4 1 6 121.82320 0.00000 + 73 Torsion 5 4 1 7 66.82792 -0.00000 + 74 Torsion 5 4 6 8 95.53834 0.00000 + 75 Torsion 6 1 2 7 -121.84166 -0.00000 + 76 Torsion 6 2 1 7 121.84166 0.00000 + 77 Torsion 6 4 1 7 -54.99527 -0.00000 + 78 Torsion 7 1 6 8 178.44556 0.00000 + 79 Torsion 7 2 6 8 -94.50677 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 210.8 + Time prior to 1st pass: 210.8 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343334138 -5.19D+01 8.95D-06 1.44D-08 211.3 + 4.53D-06 1.44D-08 + d= 0,ls=0.0,diis 2 -31.9343334237 -9.89D-09 3.76D-06 7.29D-10 211.8 + 8.47D-07 4.09D-10 + + + Total DFT energy = -31.934333423730 + One electron energy = -78.896752408121 + Coulomb energy = 35.359053885533 + Exchange-Corr. energy = -8.392667333160 + Nuclear repulsion energy = 19.996032432018 + + Numeric. integr. density = 15.000000873375 + + Total iterative time = 1.1s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.6D-08 hess= 2.9D-09 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 52 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10815744 0.96612052 1.41039742 + 2 h 1.0000 -1.36910109 0.16112777 0.48355490 + 3 h 1.0000 -0.81324363 -3.18206273 -0.62713978 + 4 h 1.0000 1.35053354 -0.21158618 0.53872011 + 5 li 3.0000 2.10833909 0.98113661 -0.67858161 + 6 li 3.0000 -0.17153872 -1.26861875 0.10320492 + 7 li 3.0000 -1.72991964 1.50679776 -0.75711239 + 8 h 1.0000 -0.04565402 -3.28889309 -0.61059428 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9960324320 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1278386266 0.0659405256 0.0345176893 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934333423730 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204388 1.825703 2.665265 0.000001 -0.000006 -0.000015 + 2 h -2.587226 0.304487 0.913786 0.000003 -0.000002 0.000010 + 3 h -1.536808 -6.013227 -1.185122 -0.000042 0.000010 -0.000004 + 4 h 2.552138 -0.399840 1.018033 0.000018 0.000003 -0.000002 + 5 li 3.984183 1.854079 -1.282333 -0.000011 -0.000005 0.000020 + 6 li -0.324161 -2.397342 0.195029 -0.000005 0.000001 -0.000006 + 7 li -3.269074 2.847435 -1.430735 -0.000005 0.000002 -0.000001 + 8 h -0.086274 -6.215107 -1.153856 0.000041 -0.000004 -0.000002 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 52 -31.93433342 -2.3D-08 0.00004 0.00001 0.00049 0.00122 213.2 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92077 -0.00000 + 2 Stretch 1 4 1.92102 -0.00000 + 3 Stretch 1 5 2.89219 -0.00001 + 4 Stretch 1 6 2.60404 -0.00000 + 5 Stretch 1 7 2.89292 0.00000 + 6 Stretch 2 6 1.90342 -0.00000 + 7 Stretch 2 7 1.86555 0.00000 + 8 Stretch 3 8 0.77516 0.00004 + 9 Stretch 4 5 1.86512 -0.00001 + 10 Stretch 4 6 1.90360 0.00000 + 11 Stretch 6 8 2.14636 -0.00000 + 12 Bend 1 2 6 85.83317 0.00000 + 13 Bend 1 2 7 99.63391 0.00000 + 14 Bend 1 4 5 99.60608 -0.00000 + 15 Bend 1 4 6 85.82102 -0.00000 + 16 Bend 1 5 4 40.91168 0.00000 + 17 Bend 1 6 8 165.56002 0.00000 + 18 Bend 1 6 2 47.36297 0.00000 + 19 Bend 1 6 4 47.37018 -0.00000 + 20 Bend 1 7 2 40.88869 -0.00000 + 21 Bend 2 1 4 91.23236 0.00000 + 22 Bend 2 1 5 100.69263 0.00000 + 23 Bend 2 1 6 46.80386 -0.00000 + 24 Bend 2 1 7 39.47739 0.00000 + 25 Bend 2 6 8 144.13274 -0.00000 + 26 Bend 2 6 4 92.30678 0.00000 + 27 Bend 3 8 6 79.58951 -0.00000 + 28 Bend 4 1 5 39.48225 -0.00000 + 29 Bend 4 1 6 46.80879 0.00000 + 30 Bend 4 1 7 100.69119 0.00000 + 31 Bend 4 6 8 123.49410 0.00000 + 32 Bend 5 1 6 73.51059 0.00000 + 33 Bend 5 1 7 84.10371 0.00000 + 34 Bend 5 4 6 122.04906 0.00000 + 35 Bend 6 1 7 73.50304 0.00000 + 36 Bend 6 2 7 122.04724 -0.00000 + 37 Torsion 1 2 6 8 166.71762 0.00000 + 38 Torsion 1 2 6 4 -16.57419 0.00000 + 39 Torsion 1 4 6 8 -165.73990 -0.00000 + 40 Torsion 1 4 6 2 16.57221 -0.00000 + 41 Torsion 1 5 4 6 91.07496 -0.00000 + 42 Torsion 1 6 8 3 135.12152 -0.00000 + 43 Torsion 1 6 2 7 98.76348 0.00000 + 44 Torsion 1 6 4 5 -98.72311 0.00000 + 45 Torsion 1 7 2 6 -91.10665 -0.00000 + 46 Torsion 2 1 4 5 105.41203 0.00000 + 47 Torsion 2 1 4 6 -16.40849 0.00000 + 48 Torsion 2 1 5 4 -78.76827 -0.00000 + 49 Torsion 2 1 6 8 -147.32851 0.00000 + 50 Torsion 2 1 6 4 157.20736 0.00000 + 51 Torsion 2 6 8 3 -2.20712 0.00000 + 52 Torsion 2 6 1 4 -157.20736 -0.00000 + 53 Torsion 2 6 1 5 -122.91275 -0.00000 + 54 Torsion 2 6 1 7 -34.29188 -0.00000 + 55 Torsion 2 6 4 5 -82.15091 0.00000 + 56 Torsion 2 7 1 4 78.76801 0.00000 + 57 Torsion 2 7 1 5 114.75688 -0.00000 + 58 Torsion 2 7 1 6 40.24348 0.00000 + 59 Torsion 3 8 6 4 -178.26209 0.00000 + 60 Torsion 4 1 2 6 16.40985 -0.00000 + 61 Torsion 4 1 2 7 -105.41122 0.00000 + 62 Torsion 4 1 6 8 55.46413 0.00000 + 63 Torsion 4 5 1 6 -40.24581 -0.00000 + 64 Torsion 4 5 1 7 -114.75113 -0.00000 + 65 Torsion 4 6 1 5 34.29461 -0.00000 + 66 Torsion 4 6 1 7 122.91548 0.00000 + 67 Torsion 4 6 2 7 82.18930 0.00000 + 68 Torsion 5 1 2 6 55.00442 -0.00000 + 69 Torsion 5 1 2 7 -66.81666 -0.00000 + 70 Torsion 5 1 4 6 -121.82052 -0.00000 + 71 Torsion 5 1 6 8 89.75875 -0.00000 + 72 Torsion 5 4 1 6 121.82052 0.00000 + 73 Torsion 5 4 1 7 66.82221 0.00000 + 74 Torsion 5 4 6 8 95.53699 0.00000 + 75 Torsion 6 1 2 7 -121.82107 0.00000 + 76 Torsion 6 2 1 7 121.82107 -0.00000 + 77 Torsion 6 4 1 7 -54.99831 -0.00000 + 78 Torsion 7 1 6 8 178.37961 0.00000 + 79 Torsion 7 2 6 8 -94.51890 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 213.3 + Time prior to 1st pass: 213.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343334326 -5.19D+01 1.29D-05 1.37D-08 213.9 + 5.89D-06 1.48D-08 + d= 0,ls=0.0,diis 2 -31.9343334429 -1.02D-08 7.81D-06 3.00D-09 214.4 + 1.57D-06 1.72D-09 + d= 0,ls=0.0,diis 3 -31.9343334425 3.91D-10 4.42D-06 2.99D-09 214.8 + 7.62D-07 1.72D-09 + + + Total DFT energy = -31.934333442500 + One electron energy = -78.896814919289 + Coulomb energy = 35.359086227249 + Exchange-Corr. energy = -8.392671032848 + Nuclear repulsion energy = 19.996066282387 + + Numeric. integr. density = 15.000000853232 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-3.7D-08 hess= 1.8D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 53 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10816437 0.96598103 1.41070083 + 2 h 1.0000 -1.36947826 0.16147184 0.48358391 + 3 h 1.0000 -0.81271055 -3.18238345 -0.62706326 + 4 h 1.0000 1.35008274 -0.21180009 0.53856205 + 5 li 3.0000 2.10820476 0.98071628 -0.67900600 + 6 li 3.0000 -0.17218264 -1.26851578 0.10323418 + 7 li 3.0000 -1.72944820 1.50725373 -0.75696028 + 8 h 1.0000 -0.04505925 -3.28870164 -0.61060214 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9960662824 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1267053012 0.0659371425 0.0347458873 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934333442500 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204401 1.825439 2.665838 0.000003 -0.000002 -0.000009 + 2 h -2.587939 0.305138 0.913841 -0.000007 -0.000000 0.000001 + 3 h -1.535800 -6.013833 -1.184978 -0.000037 0.000009 -0.000004 + 4 h 2.551286 -0.400244 1.017735 0.000011 0.000001 -0.000002 + 5 li 3.983929 1.853285 -1.283135 -0.000004 -0.000001 0.000013 + 6 li -0.325378 -2.397147 0.195084 -0.000003 -0.000001 -0.000003 + 7 li -3.268183 2.848297 -1.430448 0.000001 -0.000002 0.000007 + 8 h -0.085150 -6.214745 -1.153871 0.000038 -0.000004 -0.000002 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 53 -31.93433344 -1.9D-08 0.00004 0.00000 0.00063 0.00122 216.2 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92099 0.00000 + 2 Stretch 1 4 1.92098 -0.00000 + 3 Stretch 1 5 2.89262 -0.00000 + 4 Stretch 1 6 2.60404 -0.00000 + 5 Stretch 1 7 2.89284 -0.00000 + 6 Stretch 2 6 1.90343 0.00000 + 7 Stretch 2 7 1.86538 -0.00000 + 8 Stretch 3 8 0.77515 0.00004 + 9 Stretch 4 5 1.86529 -0.00001 + 10 Stretch 4 6 1.90354 0.00000 + 11 Stretch 6 8 2.14636 -0.00000 + 12 Bend 1 2 6 85.82648 -0.00000 + 13 Bend 1 2 7 99.62831 -0.00000 + 14 Bend 1 4 5 99.62153 -0.00000 + 15 Bend 1 4 6 85.82393 -0.00000 + 16 Bend 1 5 4 40.90103 0.00000 + 17 Bend 1 6 8 165.52402 0.00000 + 18 Bend 1 6 2 47.36975 0.00000 + 19 Bend 1 6 4 47.36910 -0.00000 + 20 Bend 1 7 2 40.89654 0.00000 + 21 Bend 2 1 4 91.22671 0.00000 + 22 Bend 2 1 5 100.68010 0.00000 + 23 Bend 2 1 6 46.80377 -0.00000 + 24 Bend 2 1 7 39.47515 -0.00000 + 25 Bend 2 6 8 144.17579 -0.00000 + 26 Bend 2 6 4 92.30834 0.00000 + 27 Bend 3 8 6 79.59028 -0.00000 + 28 Bend 4 1 5 39.47744 -0.00000 + 29 Bend 4 1 6 46.80697 0.00000 + 30 Bend 4 1 7 100.67270 0.00000 + 31 Bend 4 6 8 123.44892 0.00000 + 32 Bend 5 1 6 73.50601 0.00000 + 33 Bend 5 1 7 84.08420 0.00000 + 34 Bend 5 4 6 122.04974 0.00000 + 35 Bend 6 1 7 73.49740 -0.00000 + 36 Bend 6 2 7 122.03911 -0.00000 + 37 Torsion 1 2 6 8 166.72115 0.00000 + 38 Torsion 1 2 6 4 -16.58705 0.00000 + 39 Torsion 1 4 6 8 -165.73276 -0.00000 + 40 Torsion 1 4 6 2 16.58723 -0.00000 + 41 Torsion 1 5 4 6 91.08828 -0.00000 + 42 Torsion 1 6 8 3 135.22661 0.00000 + 43 Torsion 1 6 2 7 98.75252 -0.00000 + 44 Torsion 1 6 4 5 -98.74317 0.00000 + 45 Torsion 1 7 2 6 -91.09365 0.00000 + 46 Torsion 2 1 4 5 105.40052 0.00000 + 47 Torsion 2 1 4 6 -16.42143 0.00000 + 48 Torsion 2 1 5 4 -78.77294 -0.00000 + 49 Torsion 2 1 6 8 -147.46549 0.00000 + 50 Torsion 2 1 6 4 157.18881 0.00000 + 51 Torsion 2 6 8 3 -2.23845 0.00000 + 52 Torsion 2 6 1 4 -157.18881 -0.00000 + 53 Torsion 2 6 1 5 -122.89785 -0.00000 + 54 Torsion 2 6 1 7 -34.29514 0.00000 + 55 Torsion 2 6 4 5 -82.15595 0.00000 + 56 Torsion 2 7 1 4 78.78138 0.00000 + 57 Torsion 2 7 1 5 114.76395 0.00000 + 58 Torsion 2 7 1 6 40.24976 0.00000 + 59 Torsion 3 8 6 4 -178.27584 0.00000 + 60 Torsion 4 1 2 6 16.42231 0.00000 + 61 Torsion 4 1 2 7 -105.38937 0.00000 + 62 Torsion 4 1 6 8 55.34570 0.00000 + 63 Torsion 4 5 1 6 -40.24475 -0.00000 + 64 Torsion 4 5 1 7 -114.74974 0.00000 + 65 Torsion 4 6 1 5 34.29096 -0.00000 + 66 Torsion 4 6 1 7 122.89367 0.00000 + 67 Torsion 4 6 2 7 82.16547 -0.00000 + 68 Torsion 5 1 2 6 55.01287 -0.00000 + 69 Torsion 5 1 2 7 -66.79882 -0.00000 + 70 Torsion 5 1 4 6 -121.82195 -0.00000 + 71 Torsion 5 1 6 8 89.63666 -0.00000 + 72 Torsion 5 4 1 6 121.82195 0.00000 + 73 Torsion 5 4 1 7 66.81085 0.00000 + 74 Torsion 5 4 6 8 95.52407 0.00000 + 75 Torsion 6 1 2 7 -121.81168 0.00000 + 76 Torsion 6 2 1 7 121.81168 -0.00000 + 77 Torsion 6 4 1 7 -55.01110 0.00000 + 78 Torsion 7 1 6 8 178.23937 0.00000 + 79 Torsion 7 2 6 8 -94.52633 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 216.2 + Time prior to 1st pass: 216.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343334252 -5.19D+01 2.46D-05 3.27D-08 216.8 + 8.39D-06 4.07D-08 + d= 0,ls=0.0,diis 2 -31.9343334537 -2.85D-08 1.10D-05 6.39D-09 217.3 + 2.19D-06 3.20D-09 + d= 0,ls=0.0,diis 3 -31.9343334513 2.36D-09 7.08D-06 6.60D-09 217.8 + 1.19D-06 3.71D-09 + + + Total DFT energy = -31.934333451336 + One electron energy = -78.897651924595 + Coulomb energy = 35.359489671565 + Exchange-Corr. energy = -8.392677295746 + Nuclear repulsion energy = 19.996506097441 + + Numeric. integr. density = 15.000000869670 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-3.7D-08 hess= 2.8D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 54 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10811917 0.96572890 1.41138438 + 2 h 1.0000 -1.36975579 0.16197872 0.48385732 + 3 h 1.0000 -0.81215411 -3.18279152 -0.62681037 + 4 h 1.0000 1.34957007 -0.21193145 0.53875114 + 5 li 3.0000 2.10759134 0.98006406 -0.67979961 + 6 li 3.0000 -0.17275336 -1.26828931 0.10334363 + 7 li 3.0000 -1.72863060 1.50755393 -0.75721676 + 8 h 1.0000 -0.04441376 -3.28829140 -0.61106043 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9965060974 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1251491667 0.0645097130 0.0337742309 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934333451336 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204316 1.824963 2.667130 0.000002 -0.000003 -0.000002 + 2 h -2.588463 0.306095 0.914358 -0.000011 0.000001 -0.000002 + 3 h -1.534749 -6.014604 -1.184500 -0.000014 0.000003 -0.000004 + 4 h 2.550318 -0.400492 1.018092 -0.000001 -0.000002 0.000002 + 5 li 3.982770 1.852053 -1.284635 0.000003 0.000003 0.000002 + 6 li -0.326457 -2.396719 0.195291 0.000002 0.000003 -0.000001 + 7 li -3.266638 2.848864 -1.430932 0.000004 -0.000004 0.000009 + 8 h -0.083930 -6.213970 -1.154737 0.000015 -0.000001 -0.000004 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 54 -31.93433345 -8.8D-09 0.00001 0.00000 0.00088 0.00155 219.1 ok ok @@ -5107,173 +12925,185 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91572 0.00000 - 2 Stretch 1 4 1.91570 0.00000 - 3 Stretch 1 5 2.90394 0.00000 - 4 Stretch 1 6 2.60260 0.00001 - 5 Stretch 1 7 2.90395 0.00000 - 6 Stretch 2 6 1.90661 0.00000 - 7 Stretch 2 7 1.86425 -0.00000 - 8 Stretch 3 8 0.77483 0.00000 - 9 Stretch 4 5 1.86422 -0.00000 - 10 Stretch 4 6 1.90663 0.00001 - 11 Stretch 6 8 2.15603 0.00000 - 12 Bend 1 2 6 85.82665 0.00000 - 13 Bend 1 2 7 100.38454 -0.00000 - 14 Bend 1 4 5 100.38613 -0.00000 - 15 Bend 1 4 6 85.82663 0.00000 - 16 Bend 1 5 4 40.45723 0.00000 - 17 Bend 1 6 8 159.64228 0.00000 - 18 Bend 1 6 2 47.23353 -0.00000 - 19 Bend 1 6 4 47.23285 -0.00000 - 20 Bend 1 7 2 40.45789 0.00000 - 21 Bend 2 1 4 91.57275 0.00000 - 22 Bend 2 1 5 100.36984 -0.00000 - 23 Bend 2 1 6 46.93983 0.00000 - 24 Bend 2 1 7 39.15758 -0.00000 - 25 Bend 2 6 8 133.30313 0.00000 - 26 Bend 2 6 4 92.13551 -0.00000 - 27 Bend 3 8 6 80.05125 -0.00000 - 28 Bend 4 1 5 39.15665 -0.00000 - 29 Bend 4 1 6 46.94051 0.00000 - 30 Bend 4 1 7 100.36876 -0.00000 - 31 Bend 4 6 8 133.35322 0.00000 - 32 Bend 5 1 6 72.92010 -0.00000 - 33 Bend 5 1 7 83.59379 -0.00000 - 34 Bend 5 4 6 120.95337 -0.00000 - 35 Bend 6 1 7 72.91948 -0.00000 - 36 Bend 6 2 7 120.95162 -0.00000 - 37 Torsion 1 2 6 8 -152.02699 0.00000 - 38 Torsion 1 2 6 4 16.24632 0.00000 - 39 Torsion 1 4 6 8 152.01700 -0.00000 - 40 Torsion 1 4 6 2 -16.24651 -0.00000 - 41 Torsion 1 5 4 6 -91.35528 -0.00000 - 42 Torsion 1 6 8 3 179.87588 -0.00000 - 43 Torsion 1 6 2 7 -99.61242 -0.00000 - 44 Torsion 1 6 4 5 99.61432 0.00000 - 45 Torsion 1 7 2 6 91.35399 0.00000 - 46 Torsion 2 1 4 5 -104.56357 0.00000 - 47 Torsion 2 1 4 6 16.16186 0.00000 - 48 Torsion 2 1 5 4 79.59951 0.00000 - 49 Torsion 2 1 6 8 101.12063 0.00000 - 50 Torsion 2 1 6 4 -157.61503 0.00000 - 51 Torsion 2 6 8 3 -98.29771 -0.00000 - 52 Torsion 2 6 1 4 157.61503 -0.00000 - 53 Torsion 2 6 1 5 123.01468 -0.00000 - 54 Torsion 2 6 1 7 34.60201 -0.00000 - 55 Torsion 2 6 4 5 83.36781 -0.00000 - 56 Torsion 2 7 1 4 -79.60127 -0.00000 - 57 Torsion 2 7 1 5 -115.13316 0.00000 - 58 Torsion 2 7 1 6 -41.07660 -0.00000 - 59 Torsion 3 8 6 4 97.92181 0.00000 - 60 Torsion 4 1 2 6 -16.16205 -0.00000 - 61 Torsion 4 1 2 7 104.56156 -0.00000 - 62 Torsion 4 1 6 8 -101.26435 -0.00000 - 63 Torsion 4 5 1 6 41.07605 0.00000 - 64 Torsion 4 5 1 7 115.13194 -0.00000 - 65 Torsion 4 6 1 5 -34.60034 0.00000 - 66 Torsion 4 6 1 7 -123.01302 0.00000 - 67 Torsion 4 6 2 7 -83.36610 0.00000 - 68 Torsion 5 1 2 6 -54.57333 0.00000 - 69 Torsion 5 1 2 7 66.15027 -0.00000 - 70 Torsion 5 1 4 6 120.72543 -0.00000 - 71 Torsion 5 1 6 8 -135.86469 0.00000 - 72 Torsion 5 4 1 6 -120.72543 0.00000 - 73 Torsion 5 4 1 7 -66.15112 0.00000 - 74 Torsion 5 4 6 8 -108.36868 -0.00000 - 75 Torsion 6 1 2 7 120.72361 -0.00000 - 76 Torsion 6 2 1 7 -120.72361 0.00000 - 77 Torsion 6 4 1 7 54.57431 -0.00000 - 78 Torsion 7 1 6 8 135.72264 0.00000 - 79 Torsion 7 2 6 8 108.36059 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.92105 0.00000 + 2 Stretch 1 4 1.92083 -0.00000 + 3 Stretch 1 5 2.89329 0.00000 + 4 Stretch 1 6 2.60398 -0.00000 + 5 Stretch 1 7 2.89310 -0.00000 + 6 Stretch 2 6 1.90349 0.00000 + 7 Stretch 2 7 1.86538 -0.00000 + 8 Stretch 3 8 0.77512 0.00001 + 9 Stretch 4 5 1.86556 0.00000 + 10 Stretch 4 6 1.90340 0.00000 + 11 Stretch 6 8 2.14645 -0.00000 + 12 Bend 1 2 6 85.82050 -0.00000 + 13 Bend 1 2 7 99.63864 -0.00000 + 14 Bend 1 4 5 99.64908 0.00000 + 15 Bend 1 4 6 85.82920 -0.00000 + 16 Bend 1 5 4 40.88153 -0.00000 + 17 Bend 1 6 8 165.49455 -0.00000 + 18 Bend 1 6 2 47.37276 0.00000 + 19 Bend 1 6 4 47.36617 0.00000 + 20 Bend 1 7 2 40.89209 0.00000 + 21 Bend 2 1 4 91.22323 0.00000 + 22 Bend 2 1 5 100.64647 0.00000 + 23 Bend 2 1 6 46.80674 0.00000 + 24 Bend 2 1 7 39.46927 -0.00000 + 25 Bend 2 6 8 144.21933 -0.00000 + 26 Bend 2 6 4 92.30427 0.00000 + 27 Bend 3 8 6 79.59820 -0.00000 + 28 Bend 4 1 5 39.46940 0.00000 + 29 Bend 4 1 6 46.80462 0.00000 + 30 Bend 4 1 7 100.63862 0.00000 + 31 Bend 4 6 8 123.40849 -0.00000 + 32 Bend 5 1 6 73.48461 0.00000 + 33 Bend 5 1 7 84.03293 0.00000 + 34 Bend 5 4 6 122.01645 0.00000 + 35 Bend 6 1 7 73.48086 -0.00000 + 36 Bend 6 2 7 122.00503 -0.00000 + 37 Torsion 1 2 6 8 166.73427 0.00000 + 38 Torsion 1 2 6 4 -16.60018 0.00000 + 39 Torsion 1 4 6 8 -165.73284 0.00000 + 40 Torsion 1 4 6 2 16.60199 0.00000 + 41 Torsion 1 5 4 6 91.10585 -0.00000 + 42 Torsion 1 6 8 3 135.28604 0.00000 + 43 Torsion 1 6 2 7 98.76023 -0.00000 + 44 Torsion 1 6 4 5 -98.77820 -0.00000 + 45 Torsion 1 7 2 6 -91.08683 0.00000 + 46 Torsion 2 1 4 5 105.35346 0.00000 + 47 Torsion 2 1 4 6 -16.43607 0.00000 + 48 Torsion 2 1 5 4 -78.80667 -0.00000 + 49 Torsion 2 1 6 8 -147.61183 -0.00000 + 50 Torsion 2 1 6 4 157.16906 0.00000 + 51 Torsion 2 6 8 3 -2.33175 -0.00000 + 52 Torsion 2 6 1 4 -157.16906 -0.00000 + 53 Torsion 2 6 1 5 -122.86673 -0.00000 + 54 Torsion 2 6 1 7 -34.30854 0.00000 + 55 Torsion 2 6 4 5 -82.17621 -0.00000 + 56 Torsion 2 7 1 4 78.81663 0.00000 + 57 Torsion 2 7 1 5 114.78138 0.00000 + 58 Torsion 2 7 1 6 40.27480 0.00000 + 59 Torsion 3 8 6 4 -178.33952 -0.00000 + 60 Torsion 4 1 2 6 16.43548 -0.00000 + 61 Torsion 4 1 2 7 -105.34091 0.00000 + 62 Torsion 4 1 6 8 55.21912 -0.00000 + 63 Torsion 4 5 1 6 -40.26528 -0.00000 + 64 Torsion 4 5 1 7 -114.76786 0.00000 + 65 Torsion 4 6 1 5 34.30233 0.00000 + 66 Torsion 4 6 1 7 122.86052 0.00000 + 67 Torsion 4 6 2 7 82.16005 -0.00000 + 68 Torsion 5 1 2 6 55.02351 0.00000 + 69 Torsion 5 1 2 7 -66.75288 0.00000 + 70 Torsion 5 1 4 6 -121.78952 -0.00000 + 71 Torsion 5 1 6 8 89.52145 -0.00000 + 72 Torsion 5 4 1 6 121.78952 0.00000 + 73 Torsion 5 4 1 7 66.76397 0.00000 + 74 Torsion 5 4 6 8 95.48895 -0.00000 + 75 Torsion 6 1 2 7 -121.77639 0.00000 + 76 Torsion 6 2 1 7 121.77639 -0.00000 + 77 Torsion 6 4 1 7 -55.02555 0.00000 + 78 Torsion 7 1 6 8 178.07964 0.00000 + 79 Torsion 7 2 6 8 -94.50550 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 158.6 - Time prior to 1st pass: 158.6 + Time after variat. SCF: 219.2 + Time prior to 1st pass: 219.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343334634 -5.19D+01 3.89D-06 2.12D-09 219.8 + 1.76D-06 2.06D-09 + d= 0,ls=0.0,diis 2 -31.9343334653 -1.84D-09 1.01D-06 1.53D-10 220.3 + 3.22D-07 1.07D-10 - Total DFT energy = -31.934165984907 - One electron energy = -78.891196779861 - Coulomb energy = 35.357046835583 - Exchange-Corr. energy = -8.392492818822 - Nuclear repulsion energy = 19.992476778192 + Total DFT energy = -31.934333465263 + One electron energy = -78.897906240663 + Coulomb energy = 35.359623531329 + Exchange-Corr. energy = -8.392681542332 + Nuclear repulsion energy = 19.996630786403 - Numeric. integr. density = 14.999995096928 + Numeric. integr. density = 15.000000890954 - Total iterative time = 2.1s + Total iterative time = 1.0s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-1.5D-09 hess=-2.0D-09 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-4.5D-09 hess=-9.4D-09 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 23 + Step 55 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01003329 -0.94357846 1.43231215 - 2 h 1.0000 -1.37288834 0.02417301 0.52621324 - 3 h 1.0000 -0.02932688 3.13420843 -1.03046335 - 4 h 1.0000 1.37313410 0.05160887 0.52593898 - 5 li 3.0000 1.94812553 -1.21732559 -0.71284038 - 6 li 3.0000 -0.01241880 1.28753849 0.09250757 - 7 li 3.0000 -1.92259112 -1.25602876 -0.71249605 - 8 h 1.0000 -0.03459095 3.40646664 -0.30506714 - + 1 li 3.0000 0.10810105 0.96573642 1.41145076 + 2 h 1.0000 -1.36963879 0.16196382 0.48390618 + 3 h 1.0000 -0.81223988 -3.18278382 -0.62670219 + 4 h 1.0000 1.34961137 -0.21186901 0.53891406 + 5 li 3.0000 2.10744653 0.98005339 -0.67985388 + 6 li 3.0000 -0.17260832 -1.26829096 0.10342979 + 7 li 3.0000 -1.72859683 1.50743395 -0.75738739 + 8 h 1.0000 -0.04450216 -3.28822187 -0.61130804 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9924767782 + Effective nuclear repulsion energy (a.u.) 19.9966307864 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0109124585 0.4313753552 0.0284811763 - - + 0.1252091352 0.0640381426 0.0335007744 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165984907 + Total DFT energy = -31.934333465263 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -5283,218 +13113,20 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018960 -1.783105 2.706677 0.000000 -0.000007 0.000013 - 2 h -2.594383 0.045680 0.994399 -0.000003 -0.000005 -0.000001 - 3 h -0.055420 5.922795 -1.947293 -0.000000 -0.000001 -0.000001 - 4 h 2.594847 0.097527 0.993881 0.000003 -0.000006 -0.000002 - 5 li 3.681423 -2.300412 -1.347073 -0.000001 0.000002 0.000001 - 6 li -0.023468 2.433095 0.174814 -0.000001 0.000015 -0.000009 - 7 li -3.633170 -2.373550 -1.346422 0.000001 0.000001 0.000001 - 8 h -0.065367 6.437289 -0.576493 0.000001 0.000001 -0.000002 - - no constraints, skipping 0.0000000000000000 + 1 li 0.204281 1.824977 2.667255 0.000002 -0.000007 -0.000003 + 2 h -2.588242 0.306067 0.914450 -0.000007 -0.000001 0.000000 + 3 h -1.534911 -6.014589 -1.184295 0.000004 0.000000 -0.000004 + 4 h 2.550396 -0.400374 1.018400 -0.000004 -0.000002 0.000003 + 5 li 3.982496 1.852032 -1.284738 0.000002 0.000002 0.000001 + 6 li -0.326182 -2.396722 0.195454 0.000004 0.000006 0.000000 + 7 li -3.266574 2.848637 -1.431255 0.000002 -0.000001 0.000005 + 8 h -0.084097 -6.213838 -1.155205 -0.000003 0.000002 -0.000004 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 23 -31.93416598 -3.5D-09 0.00001 0.00000 0.00003 0.00006 163.9 - ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91573 0.00000 - 2 Stretch 1 4 1.91571 0.00000 - 3 Stretch 1 5 2.90393 0.00000 - 4 Stretch 1 6 2.60259 0.00001 - 5 Stretch 1 7 2.90394 0.00000 - 6 Stretch 2 6 1.90659 0.00000 - 7 Stretch 2 7 1.86427 -0.00000 - 8 Stretch 3 8 0.77482 -0.00000 - 9 Stretch 4 5 1.86424 -0.00000 - 10 Stretch 4 6 1.90660 0.00000 - 11 Stretch 6 8 2.15602 0.00000 - 12 Bend 1 2 6 85.82649 0.00000 - 13 Bend 1 2 7 100.38303 -0.00000 - 14 Bend 1 4 5 100.38441 -0.00000 - 15 Bend 1 4 6 85.82653 0.00000 - 16 Bend 1 5 4 40.45802 0.00000 - 17 Bend 1 6 8 159.64238 0.00000 - 18 Bend 1 6 2 47.23422 -0.00000 - 19 Bend 1 6 4 47.23358 -0.00000 - 20 Bend 1 7 2 40.45861 0.00000 - 21 Bend 2 1 4 91.57238 -0.00000 - 22 Bend 2 1 5 100.37039 -0.00000 - 23 Bend 2 1 6 46.93928 -0.00000 - 24 Bend 2 1 7 39.15837 -0.00000 - 25 Bend 2 6 8 133.30188 0.00000 - 26 Bend 2 6 4 92.13764 -0.00000 - 27 Bend 3 8 6 80.05126 -0.00000 - 28 Bend 4 1 5 39.15758 -0.00000 - 29 Bend 4 1 6 46.93989 -0.00000 - 30 Bend 4 1 7 100.36925 -0.00000 - 31 Bend 4 6 8 133.35197 0.00000 - 32 Bend 5 1 6 72.91959 -0.00000 - 33 Bend 5 1 7 83.59406 -0.00000 - 34 Bend 5 4 6 120.95178 -0.00000 - 35 Bend 6 1 7 72.91890 -0.00000 - 36 Bend 6 2 7 120.94995 -0.00000 - 37 Torsion 1 2 6 8 -152.02757 0.00000 - 38 Torsion 1 2 6 4 16.24392 0.00000 - 39 Torsion 1 4 6 8 152.01759 -0.00000 - 40 Torsion 1 4 6 2 -16.24409 -0.00000 - 41 Torsion 1 5 4 6 -91.35381 -0.00000 - 42 Torsion 1 6 8 3 179.87526 -0.00000 - 43 Torsion 1 6 2 7 -99.61052 -0.00000 - 44 Torsion 1 6 4 5 99.61221 0.00000 - 45 Torsion 1 7 2 6 91.35256 0.00000 - 46 Torsion 2 1 4 5 -104.56465 0.00000 - 47 Torsion 2 1 4 6 16.15910 0.00000 - 48 Torsion 2 1 5 4 79.59858 0.00000 - 49 Torsion 2 1 6 8 101.11874 0.00000 - 50 Torsion 2 1 6 4 -157.61874 0.00000 - 51 Torsion 2 6 8 3 -98.29946 -0.00000 - 52 Torsion 2 6 1 4 157.61874 -0.00000 - 53 Torsion 2 6 1 5 123.01681 -0.00000 - 54 Torsion 2 6 1 7 34.60353 -0.00000 - 55 Torsion 2 6 4 5 83.36812 0.00000 - 56 Torsion 2 7 1 4 -79.60037 -0.00000 - 57 Torsion 2 7 1 5 -115.13319 0.00000 - 58 Torsion 2 7 1 6 -41.07723 -0.00000 - 59 Torsion 3 8 6 4 97.92225 0.00000 - 60 Torsion 4 1 2 6 -16.15926 -0.00000 - 61 Torsion 4 1 2 7 104.56258 -0.00000 - 62 Torsion 4 1 6 8 -101.26252 -0.00000 - 63 Torsion 4 5 1 6 41.07655 0.00000 - 64 Torsion 4 5 1 7 115.13177 -0.00000 - 65 Torsion 4 6 1 5 -34.60193 0.00000 - 66 Torsion 4 6 1 7 -123.01522 0.00000 - 67 Torsion 4 6 2 7 -83.36661 0.00000 - 68 Torsion 5 1 2 6 -54.57131 0.00000 - 69 Torsion 5 1 2 7 66.15054 -0.00000 - 70 Torsion 5 1 4 6 120.72375 -0.00000 - 71 Torsion 5 1 6 8 -135.86445 0.00000 - 72 Torsion 5 4 1 6 -120.72375 0.00000 - 73 Torsion 5 4 1 7 -66.15157 0.00000 - 74 Torsion 5 4 6 8 -108.37021 -0.00000 - 75 Torsion 6 1 2 7 120.72185 -0.00000 - 76 Torsion 6 2 1 7 -120.72185 0.00000 - 77 Torsion 6 4 1 7 54.57218 -0.00000 - 78 Torsion 7 1 6 8 135.72227 0.00000 - 79 Torsion 7 2 6 8 108.36191 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 164.1 - Time prior to 1st pass: 164.1 - - - Total DFT energy = -31.934165986730 - One electron energy = -78.891419062634 - Coulomb energy = 35.357155113400 - Exchange-Corr. energy = -8.392494207186 - Nuclear repulsion energy = 19.992592169690 - - Numeric. integr. density = 14.999995100348 - - Total iterative time = 1.9s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.5D-09 hess=-3.1D-10 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 24 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01002872 -0.94364528 1.43228806 - 2 h 1.0000 -1.37287832 0.02419138 0.52626939 - 3 h 1.0000 -0.02938447 3.13410660 -1.03051294 - 4 h 1.0000 1.37315345 0.05159344 0.52601201 - 5 li 3.0000 1.94806899 -1.21728507 -0.71288823 - 6 li 3.0000 -0.01238270 1.28755467 0.09266419 - 7 li 3.0000 -1.92253167 -1.25593003 -0.71256835 - 8 h 1.0000 -0.03459717 3.40647693 -0.30515910 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9925921697 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0110426135 0.4317101786 0.0285279808 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934165986730 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018952 -1.783231 2.706632 0.000000 -0.000007 0.000012 - 2 h -2.594364 0.045715 0.994505 -0.000003 -0.000004 -0.000001 - 3 h -0.055529 5.922603 -1.947387 -0.000000 -0.000001 -0.000000 - 4 h 2.594884 0.097497 0.994019 0.000003 -0.000004 -0.000001 - 5 li 3.681317 -2.300335 -1.347163 -0.000001 0.000001 0.000001 - 6 li -0.023400 2.433126 0.175110 -0.000001 0.000013 -0.000009 - 7 li -3.633058 -2.373364 -1.346559 0.000002 0.000001 0.000001 - 8 h -0.065379 6.437308 -0.576667 0.000001 0.000001 -0.000003 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 24 -31.93416599 -1.8D-09 0.00001 0.00000 0.00012 0.00030 168.6 +@ 55 -31.93433347 -1.4D-08 0.00000 0.00000 0.00019 0.00047 221.6 ok ok @@ -5503,173 +13135,185 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91573 0.00000 - 2 Stretch 1 4 1.91571 0.00000 - 3 Stretch 1 5 2.90390 0.00000 - 4 Stretch 1 6 2.60257 0.00001 - 5 Stretch 1 7 2.90391 0.00000 - 6 Stretch 2 6 1.90658 0.00000 - 7 Stretch 2 7 1.86428 -0.00000 - 8 Stretch 3 8 0.77482 -0.00000 - 9 Stretch 4 5 1.86426 -0.00000 - 10 Stretch 4 6 1.90659 0.00000 - 11 Stretch 6 8 2.15606 0.00000 - 12 Bend 1 2 6 85.82589 0.00000 - 13 Bend 1 2 7 100.38149 -0.00000 - 14 Bend 1 4 5 100.38252 -0.00000 - 15 Bend 1 4 6 85.82598 0.00000 - 16 Bend 1 5 4 40.45871 0.00000 - 17 Bend 1 6 8 159.65325 0.00000 - 18 Bend 1 6 2 47.23453 -0.00000 - 19 Bend 1 6 4 47.23399 -0.00000 - 20 Bend 1 7 2 40.45913 0.00000 - 21 Bend 2 1 4 91.57300 -0.00000 - 22 Bend 2 1 5 100.37021 -0.00000 - 23 Bend 2 1 6 46.93958 -0.00000 - 24 Bend 2 1 7 39.15939 -0.00000 - 25 Bend 2 6 8 133.30099 0.00000 - 26 Bend 2 6 4 92.13854 -0.00000 - 27 Bend 3 8 6 80.04895 -0.00000 - 28 Bend 4 1 5 39.15877 -0.00000 - 29 Bend 4 1 6 46.94002 -0.00000 - 30 Bend 4 1 7 100.36909 -0.00000 - 31 Bend 4 6 8 133.35494 0.00000 - 32 Bend 5 1 6 72.91975 -0.00000 - 33 Bend 5 1 7 83.59189 -0.00000 - 34 Bend 5 4 6 120.94988 -0.00000 - 35 Bend 6 1 7 72.91907 -0.00000 - 36 Bend 6 2 7 120.94810 -0.00000 - 37 Torsion 1 2 6 8 -152.04291 0.00000 - 38 Torsion 1 2 6 4 16.24331 0.00000 - 39 Torsion 1 4 6 8 152.03221 -0.00000 - 40 Torsion 1 4 6 2 -16.24346 -0.00000 - 41 Torsion 1 5 4 6 -91.35164 -0.00000 - 42 Torsion 1 6 8 3 179.88509 0.00000 - 43 Torsion 1 6 2 7 -99.60832 -0.00000 - 44 Torsion 1 6 4 5 99.60963 0.00000 - 45 Torsion 1 7 2 6 91.35056 0.00000 - 46 Torsion 2 1 4 5 -104.56322 0.00000 - 47 Torsion 2 1 4 6 16.15846 0.00000 - 48 Torsion 2 1 5 4 79.60033 0.00000 - 49 Torsion 2 1 6 8 101.11243 0.00000 - 50 Torsion 2 1 6 4 -157.61976 0.00000 - 51 Torsion 2 6 8 3 -98.28492 -0.00000 - 52 Torsion 2 6 1 4 157.61976 -0.00000 - 53 Torsion 2 6 1 5 123.01601 -0.00000 - 54 Torsion 2 6 1 7 34.60518 -0.00000 - 55 Torsion 2 6 4 5 83.36617 -0.00000 - 56 Torsion 2 7 1 4 -79.60201 -0.00000 - 57 Torsion 2 7 1 5 -115.13520 0.00000 - 58 Torsion 2 7 1 6 -41.07847 -0.00000 - 59 Torsion 3 8 6 4 97.91695 0.00000 - 60 Torsion 4 1 2 6 -16.15858 -0.00000 - 61 Torsion 4 1 2 7 104.56124 -0.00000 - 62 Torsion 4 1 6 8 -101.26781 -0.00000 - 63 Torsion 4 5 1 6 41.07769 0.00000 - 64 Torsion 4 5 1 7 115.13371 -0.00000 - 65 Torsion 4 6 1 5 -34.60375 0.00000 - 66 Torsion 4 6 1 7 -123.01458 0.00000 - 67 Torsion 4 6 2 7 -83.36501 0.00000 - 68 Torsion 5 1 2 6 -54.57206 0.00000 - 69 Torsion 5 1 2 7 66.14777 -0.00000 - 70 Torsion 5 1 4 6 120.72168 -0.00000 - 71 Torsion 5 1 6 8 -135.87156 0.00000 - 72 Torsion 5 4 1 6 -120.72168 0.00000 - 73 Torsion 5 4 1 7 -66.14890 0.00000 - 74 Torsion 5 4 6 8 -108.35816 -0.00000 - 75 Torsion 6 1 2 7 120.71983 -0.00000 - 76 Torsion 6 2 1 7 -120.71983 0.00000 - 77 Torsion 6 4 1 7 54.57279 -0.00000 - 78 Torsion 7 1 6 8 135.71761 0.00000 - 79 Torsion 7 2 6 8 108.34877 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.92096 0.00000 + 2 Stretch 1 4 1.92079 -0.00000 + 3 Stretch 1 5 2.89329 0.00000 + 4 Stretch 1 6 2.60396 -0.00000 + 5 Stretch 1 7 2.89323 -0.00000 + 6 Stretch 2 6 1.90349 -0.00000 + 7 Stretch 2 7 1.86546 -0.00000 + 8 Stretch 3 8 0.77510 -0.00000 + 9 Stretch 4 5 1.86558 0.00000 + 10 Stretch 4 6 1.90337 -0.00000 + 11 Stretch 6 8 2.14648 -0.00000 + 12 Bend 1 2 6 85.82210 -0.00000 + 13 Bend 1 2 7 99.64437 0.00000 + 14 Bend 1 4 5 99.64978 0.00000 + 15 Bend 1 4 6 85.83032 -0.00000 + 16 Bend 1 5 4 40.88042 -0.00000 + 17 Bend 1 6 8 165.50819 -0.00000 + 18 Bend 1 6 2 47.37056 0.00000 + 19 Bend 1 6 4 47.36547 0.00000 + 20 Bend 1 7 2 40.88695 0.00000 + 21 Bend 2 1 4 91.22350 0.00000 + 22 Bend 2 1 5 100.64045 0.00000 + 23 Bend 2 1 6 46.80733 0.00000 + 24 Bend 2 1 7 39.46868 -0.00000 + 25 Bend 2 6 8 144.21091 -0.00000 + 26 Bend 2 6 4 92.30158 0.00000 + 27 Bend 3 8 6 79.60030 -0.00000 + 28 Bend 4 1 5 39.46980 0.00000 + 29 Bend 4 1 6 46.80421 -0.00000 + 30 Bend 4 1 7 100.63700 0.00000 + 31 Bend 4 6 8 123.41902 -0.00000 + 32 Bend 5 1 6 73.48036 0.00000 + 33 Bend 5 1 7 84.02573 0.00000 + 34 Bend 5 4 6 122.00616 -0.00000 + 35 Bend 6 1 7 73.47960 -0.00000 + 36 Bend 6 2 7 122.00155 0.00000 + 37 Torsion 1 2 6 8 166.74841 0.00000 + 38 Torsion 1 2 6 4 -16.59965 0.00000 + 39 Torsion 1 4 6 8 -165.74407 0.00000 + 40 Torsion 1 4 6 2 16.60104 0.00000 + 41 Torsion 1 5 4 6 91.10575 0.00000 + 42 Torsion 1 6 8 3 135.25644 0.00000 + 43 Torsion 1 6 2 7 98.76790 -0.00000 + 44 Torsion 1 6 4 5 -98.77949 -0.00000 + 45 Torsion 1 7 2 6 -91.09171 0.00000 + 46 Torsion 2 1 4 5 105.34334 -0.00000 + 47 Torsion 2 1 4 6 -16.43593 0.00000 + 48 Torsion 2 1 5 4 -78.81496 -0.00000 + 49 Torsion 2 1 6 8 -147.60901 -0.00000 + 50 Torsion 2 1 6 4 157.16950 0.00000 + 51 Torsion 2 6 8 3 -2.36979 -0.00000 + 52 Torsion 2 6 1 4 -157.16950 -0.00000 + 53 Torsion 2 6 1 5 -122.86164 0.00000 + 54 Torsion 2 6 1 7 -34.30965 0.00000 + 55 Torsion 2 6 4 5 -82.17845 -0.00000 + 56 Torsion 2 7 1 4 78.81888 0.00000 + 57 Torsion 2 7 1 5 114.78145 0.00000 + 58 Torsion 2 7 1 6 40.27726 0.00000 + 59 Torsion 3 8 6 4 -178.36078 -0.00000 + 60 Torsion 4 1 2 6 16.43506 -0.00000 + 61 Torsion 4 1 2 7 -105.33816 -0.00000 + 62 Torsion 4 1 6 8 55.22149 -0.00000 + 63 Torsion 4 5 1 6 -40.27141 0.00000 + 64 Torsion 4 5 1 7 -114.77479 0.00000 + 65 Torsion 4 6 1 5 34.30786 0.00000 + 66 Torsion 4 6 1 7 122.85985 0.00000 + 67 Torsion 4 6 2 7 82.16826 -0.00000 + 68 Torsion 5 1 2 6 55.02480 0.00000 + 69 Torsion 5 1 2 7 -66.74842 0.00000 + 70 Torsion 5 1 4 6 -121.77927 0.00000 + 71 Torsion 5 1 6 8 89.52936 0.00000 + 72 Torsion 5 4 1 6 121.77927 -0.00000 + 73 Torsion 5 4 1 7 66.75407 0.00000 + 74 Torsion 5 4 6 8 95.47644 -0.00000 + 75 Torsion 6 1 2 7 -121.77322 0.00000 + 76 Torsion 6 2 1 7 121.77322 -0.00000 + 77 Torsion 6 4 1 7 -55.02520 0.00000 + 78 Torsion 7 1 6 8 178.08135 0.00000 + 79 Torsion 7 2 6 8 -94.48369 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 168.8 - Time prior to 1st pass: 168.8 + Time after variat. SCF: 221.6 + Time prior to 1st pass: 221.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343334661 -5.19D+01 1.73D-06 4.96D-10 222.2 + 1.02D-06 5.74D-10 + d= 0,ls=0.0,diis 2 -31.9343334665 -3.95D-10 8.14D-07 4.18D-11 222.7 + 1.78D-07 2.10D-11 - Total DFT energy = -31.934165987183 - One electron energy = -78.891518871580 - Coulomb energy = 35.357211234853 - Exchange-Corr. energy = -8.392497557147 - Nuclear repulsion energy = 19.992639206690 + Total DFT energy = -31.934333466482 + One electron energy = -78.897722734498 + Coulomb energy = 35.359527250389 + Exchange-Corr. energy = -8.392676500654 + Nuclear repulsion energy = 19.996538518282 - Numeric. integr. density = 14.999995103339 + Numeric. integr. density = 15.000000894845 - Total iterative time = 1.8s + Total iterative time = 1.1s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-9.0D-10 hess= 4.5D-10 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-9.2D-10 hess=-3.0D-10 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 25 + Step 56 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01002712 -0.94366353 1.43227008 - 2 h 1.0000 -1.37287116 0.02419863 0.52628747 - 3 h 1.0000 -0.02940503 3.13406769 -1.03053130 - 4 h 1.0000 1.37315878 0.05158721 0.52603786 - 5 li 3.0000 1.94805892 -1.21727208 -0.71290320 - 6 li 3.0000 -0.01236826 1.28755989 0.09272860 - 7 li 3.0000 -1.92252133 -1.25589393 -0.71259224 - 8 h 1.0000 -0.03460220 3.40647876 -0.30519225 - + 1 li 3.0000 0.10808757 0.96578410 1.41139820 + 2 h 1.0000 -1.36957845 0.16192354 0.48389890 + 3 h 1.0000 -0.81233163 -3.18280191 -0.62663523 + 4 h 1.0000 1.34966967 -0.21182961 0.53893176 + 5 li 3.0000 2.10749218 0.98013092 -0.67977446 + 6 li 3.0000 -0.17252044 -1.26831461 0.10344076 + 7 li 3.0000 -1.72865951 1.50737875 -0.75740621 + 8 h 1.0000 -0.04458642 -3.28824927 -0.61140445 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9926392067 + Effective nuclear repulsion energy (a.u.) 19.9965385183 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0110921630 0.4318464758 0.0285565886 - - + 0.1254259750 0.0642133828 0.0335726867 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165987183 + Total DFT energy = -31.934333466482 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -5679,20 +13323,20 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018949 -1.783266 2.706598 0.000000 -0.000006 0.000011 - 2 h -2.594350 0.045729 0.994539 -0.000003 -0.000004 -0.000001 - 3 h -0.055567 5.922529 -1.947422 -0.000000 -0.000002 -0.000001 - 4 h 2.594894 0.097486 0.994067 0.000003 -0.000004 -0.000001 - 5 li 3.681298 -2.300311 -1.347192 -0.000002 0.000001 0.000001 - 6 li -0.023373 2.433135 0.175232 -0.000001 0.000012 -0.000008 - 7 li -3.633039 -2.373295 -1.346604 0.000002 0.000001 0.000001 - 8 h -0.065389 6.437311 -0.576730 0.000001 0.000001 -0.000002 - - no constraints, skipping 0.0000000000000000 + 1 li 0.204256 1.825067 2.667156 0.000001 -0.000006 -0.000003 + 2 h -2.588128 0.305991 0.914436 -0.000004 -0.000001 0.000001 + 3 h -1.535084 -6.014623 -1.184169 -0.000001 0.000001 -0.000004 + 4 h 2.550506 -0.400300 1.018433 -0.000003 -0.000002 0.000003 + 5 li 3.982583 1.852179 -1.284587 0.000001 0.000002 0.000002 + 6 li -0.326016 -2.396767 0.195475 0.000003 0.000006 -0.000000 + 7 li -3.266693 2.848533 -1.431290 0.000001 -0.000000 0.000004 + 8 h -0.084256 -6.213890 -1.155387 0.000002 0.000001 -0.000004 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 25 -31.93416599 -4.5D-10 0.00001 0.00000 0.00004 0.00012 173.5 +@ 56 -31.93433347 -1.2D-09 0.00000 0.00000 0.00011 0.00018 224.0 ok ok @@ -5701,173 +13345,185 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91572 0.00000 - 2 Stretch 1 4 1.91570 0.00000 - 3 Stretch 1 5 2.90389 0.00000 - 4 Stretch 1 6 2.60254 0.00001 - 5 Stretch 1 7 2.90391 0.00000 - 6 Stretch 2 6 1.90657 0.00000 - 7 Stretch 2 7 1.86429 -0.00000 - 8 Stretch 3 8 0.77482 -0.00000 - 9 Stretch 4 5 1.86427 -0.00000 - 10 Stretch 4 6 1.90659 0.00000 - 11 Stretch 6 8 2.15607 0.00000 - 12 Bend 1 2 6 85.82546 0.00000 - 13 Bend 1 2 7 100.38117 -0.00000 - 14 Bend 1 4 5 100.38203 -0.00000 - 15 Bend 1 4 6 85.82555 0.00000 - 16 Bend 1 5 4 40.45873 0.00000 - 17 Bend 1 6 8 159.65763 0.00000 - 18 Bend 1 6 2 47.23469 -0.00000 - 19 Bend 1 6 4 47.23419 -0.00000 - 20 Bend 1 7 2 40.45907 0.00000 - 21 Bend 2 1 4 91.57354 -0.00000 - 22 Bend 2 1 5 100.37060 -0.00000 - 23 Bend 2 1 6 46.93986 -0.00000 - 24 Bend 2 1 7 39.15976 -0.00000 - 25 Bend 2 6 8 133.30058 0.00000 - 26 Bend 2 6 4 92.13891 -0.00000 - 27 Bend 3 8 6 80.04832 -0.00000 - 28 Bend 4 1 5 39.15925 -0.00000 - 29 Bend 4 1 6 46.94026 -0.00000 - 30 Bend 4 1 7 100.36955 -0.00000 - 31 Bend 4 6 8 133.35621 0.00000 - 32 Bend 5 1 6 72.92021 -0.00000 - 33 Bend 5 1 7 83.59170 -0.00000 - 34 Bend 5 4 6 120.94975 -0.00000 - 35 Bend 6 1 7 72.91955 -0.00000 - 36 Bend 6 2 7 120.94809 -0.00000 - 37 Torsion 1 2 6 8 -152.04911 0.00000 - 38 Torsion 1 2 6 4 16.24325 0.00000 - 39 Torsion 1 4 6 8 152.03810 -0.00000 - 40 Torsion 1 4 6 2 -16.24338 -0.00000 - 41 Torsion 1 5 4 6 -91.35081 -0.00000 - 42 Torsion 1 6 8 3 179.88883 0.00000 - 43 Torsion 1 6 2 7 -99.60769 -0.00000 - 44 Torsion 1 6 4 5 99.60879 0.00000 - 45 Torsion 1 7 2 6 91.34985 0.00000 - 46 Torsion 2 1 4 5 -104.56304 0.00000 - 47 Torsion 2 1 4 6 16.15842 0.00000 - 48 Torsion 2 1 5 4 79.60089 0.00000 - 49 Torsion 2 1 6 8 101.10986 0.00000 - 50 Torsion 2 1 6 4 -157.61994 0.00000 - 51 Torsion 2 6 8 3 -98.27928 -0.00000 - 52 Torsion 2 6 1 4 157.61994 -0.00000 - 53 Torsion 2 6 1 5 123.01578 -0.00000 - 54 Torsion 2 6 1 7 34.60544 -0.00000 - 55 Torsion 2 6 4 5 83.36541 -0.00000 - 56 Torsion 2 7 1 4 -79.60245 -0.00000 - 57 Torsion 2 7 1 5 -115.13588 0.00000 - 58 Torsion 2 7 1 6 -41.07862 -0.00000 - 59 Torsion 3 8 6 4 97.91433 0.00000 - 60 Torsion 4 1 2 6 -16.15853 -0.00000 - 61 Torsion 4 1 2 7 104.56120 -0.00000 - 62 Torsion 4 1 6 8 -101.27020 -0.00000 - 63 Torsion 4 5 1 6 41.07788 0.00000 - 64 Torsion 4 5 1 7 115.13443 -0.00000 - 65 Torsion 4 6 1 5 -34.60415 0.00000 - 66 Torsion 4 6 1 7 -123.01450 0.00000 - 67 Torsion 4 6 2 7 -83.36444 0.00000 - 68 Torsion 5 1 2 6 -54.57257 0.00000 - 69 Torsion 5 1 2 7 66.14716 -0.00000 - 70 Torsion 5 1 4 6 120.72146 -0.00000 - 71 Torsion 5 1 6 8 -135.87435 0.00000 - 72 Torsion 5 4 1 6 -120.72146 0.00000 - 73 Torsion 5 4 1 7 -66.14827 0.00000 - 74 Torsion 5 4 6 8 -108.35311 -0.00000 - 75 Torsion 6 1 2 7 120.71973 -0.00000 - 76 Torsion 6 2 1 7 -120.71973 0.00000 - 77 Torsion 6 4 1 7 54.57319 -0.00000 - 78 Torsion 7 1 6 8 135.71530 0.00000 - 79 Torsion 7 2 6 8 108.34320 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.92092 -0.00000 + 2 Stretch 1 4 1.92081 -0.00000 + 3 Stretch 1 5 2.89324 -0.00000 + 4 Stretch 1 6 2.60398 -0.00000 + 5 Stretch 1 7 2.89321 -0.00000 + 6 Stretch 2 6 1.90349 -0.00000 + 7 Stretch 2 7 1.86548 -0.00000 + 8 Stretch 3 8 0.77510 0.00000 + 9 Stretch 4 5 1.86556 0.00000 + 10 Stretch 4 6 1.90339 -0.00000 + 11 Stretch 6 8 2.14651 -0.00000 + 12 Bend 1 2 6 85.82399 -0.00000 + 13 Bend 1 2 7 99.64453 0.00000 + 14 Bend 1 4 5 99.64727 0.00000 + 15 Bend 1 4 6 85.83017 -0.00000 + 16 Bend 1 5 4 40.88223 -0.00000 + 17 Bend 1 6 8 165.51628 -0.00000 + 18 Bend 1 6 2 47.36892 0.00000 + 19 Bend 1 6 4 47.36565 0.00000 + 20 Bend 1 7 2 40.88607 0.00000 + 21 Bend 2 1 4 91.22365 0.00000 + 22 Bend 2 1 5 100.64279 0.00000 + 23 Bend 2 1 6 46.80709 0.00000 + 24 Bend 2 1 7 39.46940 -0.00000 + 25 Bend 2 6 8 144.20492 -0.00000 + 26 Bend 2 6 4 92.30060 0.00000 + 27 Bend 3 8 6 79.60041 0.00000 + 28 Bend 4 1 5 39.47050 0.00000 + 29 Bend 4 1 6 46.80418 -0.00000 + 30 Bend 4 1 7 100.63965 0.00000 + 31 Bend 4 6 8 123.42579 -0.00000 + 32 Bend 5 1 6 73.48165 0.00000 + 33 Bend 5 1 7 84.02937 0.00000 + 34 Bend 5 4 6 122.00808 -0.00000 + 35 Bend 6 1 7 73.48094 0.00000 + 36 Bend 6 2 7 122.00364 0.00000 + 37 Torsion 1 2 6 8 166.75419 0.00000 + 38 Torsion 1 2 6 4 -16.59826 0.00000 + 39 Torsion 1 4 6 8 -165.74956 -0.00000 + 40 Torsion 1 4 6 2 16.59916 -0.00000 + 41 Torsion 1 5 4 6 91.10434 0.00000 + 42 Torsion 1 6 8 3 135.23731 0.00000 + 43 Torsion 1 6 2 7 98.76931 -0.00000 + 44 Torsion 1 6 4 5 -98.77648 -0.00000 + 45 Torsion 1 7 2 6 -91.09444 0.00000 + 46 Torsion 2 1 4 5 105.34669 0.00000 + 47 Torsion 2 1 4 6 -16.43445 0.00000 + 48 Torsion 2 1 5 4 -78.81252 -0.00000 + 49 Torsion 2 1 6 8 -147.59944 0.00000 + 50 Torsion 2 1 6 4 157.17151 0.00000 + 51 Torsion 2 6 8 3 -2.38412 -0.00000 + 52 Torsion 2 6 1 4 -157.17151 -0.00000 + 53 Torsion 2 6 1 5 -122.86412 -0.00000 + 54 Torsion 2 6 1 7 -34.30895 0.00000 + 55 Torsion 2 6 4 5 -82.17732 -0.00000 + 56 Torsion 2 7 1 4 78.81606 0.00000 + 57 Torsion 2 7 1 5 114.77994 0.00000 + 58 Torsion 2 7 1 6 40.27546 0.00000 + 59 Torsion 3 8 6 4 -178.36954 -0.00000 + 60 Torsion 4 1 2 6 16.43364 -0.00000 + 61 Torsion 4 1 2 7 -105.34199 -0.00000 + 62 Torsion 4 1 6 8 55.22905 -0.00000 + 63 Torsion 4 5 1 6 -40.27008 0.00000 + 64 Torsion 4 5 1 7 -114.77380 0.00000 + 65 Torsion 4 6 1 5 34.30739 0.00000 + 66 Torsion 4 6 1 7 122.86256 0.00000 + 67 Torsion 4 6 2 7 82.17105 -0.00000 + 68 Torsion 5 1 2 6 55.02368 0.00000 + 69 Torsion 5 1 2 7 -66.75195 0.00000 + 70 Torsion 5 1 4 6 -121.78114 0.00000 + 71 Torsion 5 1 6 8 89.53644 -0.00000 + 72 Torsion 5 4 1 6 121.78114 -0.00000 + 73 Torsion 5 4 1 7 66.75717 0.00000 + 74 Torsion 5 4 6 8 95.47397 -0.00000 + 75 Torsion 6 1 2 7 -121.77563 0.00000 + 76 Torsion 6 2 1 7 121.77563 -0.00000 + 77 Torsion 6 4 1 7 -55.02397 0.00000 + 78 Torsion 7 1 6 8 178.09161 0.00000 + 79 Torsion 7 2 6 8 -94.47650 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 173.7 - Time prior to 1st pass: 173.7 + Time after variat. SCF: 224.1 + Time prior to 1st pass: 224.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343334668 -5.19D+01 1.49D-06 1.08D-10 224.7 + 4.20D-07 9.40D-11 + d= 0,ls=0.0,diis 2 -31.9343334668 -3.11D-11 8.51D-07 7.01D-11 225.2 + 1.40D-07 2.85D-11 - Total DFT energy = -31.934165988262 - One electron energy = -78.891552932923 - Coulomb energy = 35.357219441315 - Exchange-Corr. energy = -8.392497196020 - Nuclear repulsion energy = 19.992664699366 + Total DFT energy = -31.934333466792 + One electron energy = -78.897756341920 + Coulomb energy = 35.359544534046 + Exchange-Corr. energy = -8.392677206004 + Nuclear repulsion energy = 19.996555547086 - Numeric. integr. density = 14.999995107750 + Numeric. integr. density = 15.000000900024 - Total iterative time = 1.9s + Total iterative time = 1.1s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-8.1D-10 hess=-2.6D-10 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-3.7D-10 hess= 5.5D-11 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 26 + Step 57 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01002691 -0.94366842 1.43225550 - 2 h 1.0000 -1.37286946 0.02420936 0.52629308 - 3 h 1.0000 -0.02940706 3.13404608 -1.03053445 - 4 h 1.0000 1.37316029 0.05159532 0.52604548 - 5 li 3.0000 1.94807292 -1.21726078 -0.71290509 - 6 li 3.0000 -0.01236479 1.28755446 0.09274502 - 7 li 3.0000 -1.92253586 -1.25587660 -0.71259553 - 8 h 1.0000 -0.03460612 3.40646322 -0.30519899 - + 1 li 3.0000 0.10808761 0.96578137 1.41142946 + 2 h 1.0000 -1.36957520 0.16195224 0.48392328 + 3 h 1.0000 -0.81230716 -3.18280115 -0.62666421 + 4 h 1.0000 1.34965833 -0.21183081 0.53895313 + 5 li 3.0000 2.10744631 0.98009250 -0.67981557 + 6 li 3.0000 -0.17253963 -1.26831275 0.10346310 + 7 li 3.0000 -1.72863303 1.50738164 -0.75743151 + 8 h 1.0000 -0.04456426 -3.28824111 -0.61140839 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9926646994 + Effective nuclear repulsion energy (a.u.) 19.9965555471 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0111025293 0.4319156662 0.0285439894 - - + 0.1252802856 0.0640757505 0.0335242002 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165988262 + Total DFT energy = -31.934333466792 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -5877,20 +13533,230 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000005 0.000011 - 2 h -2.594347 0.045749 0.994550 -0.000003 -0.000004 -0.000000 - 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000001 -0.000000 - 4 h 2.594897 0.097501 0.994082 0.000003 -0.000004 -0.000001 - 5 li 3.681324 -2.300289 -1.347195 -0.000001 0.000001 0.000001 - 6 li -0.023366 2.433125 0.175263 -0.000001 0.000011 -0.000008 - 7 li -3.633066 -2.373263 -1.346610 0.000001 0.000001 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000001 0.000001 -0.000003 - - no constraints, skipping 0.0000000000000000 + 1 li 0.204256 1.825062 2.667215 0.000001 -0.000006 -0.000003 + 2 h -2.588122 0.306045 0.914482 -0.000004 -0.000001 0.000002 + 3 h -1.535038 -6.014622 -1.184224 0.000001 0.000000 -0.000004 + 4 h 2.550484 -0.400302 1.018474 -0.000003 -0.000002 0.000003 + 5 li 3.982496 1.852106 -1.284665 0.000001 0.000002 0.000002 + 6 li -0.326053 -2.396764 0.195517 0.000003 0.000005 -0.000000 + 7 li -3.266643 2.848538 -1.431338 0.000001 -0.000000 0.000004 + 8 h -0.084214 -6.213875 -1.155394 -0.000001 0.000001 -0.000004 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 26 -31.93416599 -1.1D-09 0.00001 0.00000 0.00002 0.00004 178.6 +@ 57 -31.93433347 -3.1D-10 0.00000 0.00000 0.00004 0.00009 226.5 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92091 -0.00000 + 2 Stretch 1 4 1.92080 -0.00000 + 3 Stretch 1 5 2.89326 -0.00000 + 4 Stretch 1 6 2.60398 -0.00000 + 5 Stretch 1 7 2.89324 -0.00000 + 6 Stretch 2 6 1.90350 -0.00000 + 7 Stretch 2 7 1.86549 -0.00000 + 8 Stretch 3 8 0.77510 -0.00000 + 9 Stretch 4 5 1.86556 0.00000 + 10 Stretch 4 6 1.90339 -0.00000 + 11 Stretch 6 8 2.14652 -0.00000 + 12 Bend 1 2 6 85.82427 -0.00000 + 13 Bend 1 2 7 99.64587 0.00000 + 14 Bend 1 4 5 99.64826 0.00000 + 15 Bend 1 4 6 85.83026 -0.00000 + 16 Bend 1 5 4 40.88163 -0.00000 + 17 Bend 1 6 8 165.51565 -0.00000 + 18 Bend 1 6 2 47.36848 0.00000 + 19 Bend 1 6 4 47.36547 0.00000 + 20 Bend 1 7 2 40.88510 -0.00000 + 21 Bend 2 1 4 91.22370 0.00000 + 22 Bend 2 1 5 100.64085 0.00000 + 23 Bend 2 1 6 46.80725 0.00000 + 24 Bend 2 1 7 39.46903 -0.00000 + 25 Bend 2 6 8 144.20693 -0.00000 + 26 Bend 2 6 4 92.29981 0.00000 + 27 Bend 3 8 6 79.60048 0.00000 + 28 Bend 4 1 5 39.47011 0.00000 + 29 Bend 4 1 6 46.80427 -0.00000 + 30 Bend 4 1 7 100.63832 0.00000 + 31 Bend 4 6 8 123.42450 -0.00000 + 32 Bend 5 1 6 73.48045 0.00000 + 33 Bend 5 1 7 84.02676 0.00000 + 34 Bend 5 4 6 122.00574 -0.00000 + 35 Bend 6 1 7 73.48023 0.00000 + 36 Bend 6 2 7 122.00222 -0.00000 + 37 Torsion 1 2 6 8 166.75541 0.00000 + 38 Torsion 1 2 6 4 -16.59888 0.00000 + 39 Torsion 1 4 6 8 -165.75015 0.00000 + 40 Torsion 1 4 6 2 16.59970 -0.00000 + 41 Torsion 1 5 4 6 91.10464 0.00000 + 42 Torsion 1 6 8 3 135.24475 0.00000 + 43 Torsion 1 6 2 7 98.77103 -0.00000 + 44 Torsion 1 6 4 5 -98.77765 -0.00000 + 45 Torsion 1 7 2 6 -91.09535 0.00000 + 46 Torsion 2 1 4 5 105.34364 0.00000 + 47 Torsion 2 1 4 6 -16.43516 0.00000 + 48 Torsion 2 1 5 4 -78.81490 -0.00000 + 49 Torsion 2 1 6 8 -147.60606 0.00000 + 50 Torsion 2 1 6 4 157.17056 0.00000 + 51 Torsion 2 6 8 3 -2.38403 0.00000 + 52 Torsion 2 6 1 4 -157.17056 -0.00000 + 53 Torsion 2 6 1 5 -122.86226 -0.00000 + 54 Torsion 2 6 1 7 -34.30936 0.00000 + 55 Torsion 2 6 4 5 -82.17795 -0.00000 + 56 Torsion 2 7 1 4 78.81766 0.00000 + 57 Torsion 2 7 1 5 114.78047 0.00000 + 58 Torsion 2 7 1 6 40.27649 0.00000 + 59 Torsion 3 8 6 4 -178.36730 -0.00000 + 60 Torsion 4 1 2 6 16.43434 -0.00000 + 61 Torsion 4 1 2 7 -105.33992 -0.00000 + 62 Torsion 4 1 6 8 55.22338 -0.00000 + 63 Torsion 4 5 1 6 -40.27167 0.00000 + 64 Torsion 4 5 1 7 -114.77542 0.00000 + 65 Torsion 4 6 1 5 34.30830 0.00000 + 66 Torsion 4 6 1 7 122.86119 0.00000 + 67 Torsion 4 6 2 7 82.17216 -0.00000 + 68 Torsion 5 1 2 6 55.02437 0.00000 + 69 Torsion 5 1 2 7 -66.74989 0.00000 + 70 Torsion 5 1 4 6 -121.77880 0.00000 + 71 Torsion 5 1 6 8 89.53168 0.00000 + 72 Torsion 5 4 1 6 121.77880 -0.00000 + 73 Torsion 5 4 1 7 66.75422 0.00000 + 74 Torsion 5 4 6 8 95.47220 -0.00000 + 75 Torsion 6 1 2 7 -121.77426 0.00000 + 76 Torsion 6 2 1 7 121.77426 -0.00000 + 77 Torsion 6 4 1 7 -55.02458 0.00000 + 78 Torsion 7 1 6 8 178.08457 0.00000 + 79 Torsion 7 2 6 8 -94.47356 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 226.5 + Time prior to 1st pass: 226.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343334671 -5.19D+01 7.70D-07 2.47D-11 227.1 + 1.87D-07 1.90D-11 + d= 0,ls=0.0,diis 2 -31.9343334671 3.03D-11 5.83D-07 3.44D-11 227.6 + 7.55D-08 1.08D-11 + + + Total DFT energy = -31.934333467052 + One electron energy = -78.897708437270 + Coulomb energy = 35.359513476746 + Exchange-Corr. energy = -8.392675013483 + Nuclear repulsion energy = 19.996536506955 + + Numeric. integr. density = 15.000000900904 + + Total iterative time = 1.0s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.5D-10 hess=-1.3D-11 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 58 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10808792 0.96578923 1.41142406 + 2 h 1.0000 -1.36956419 0.16194689 0.48392095 + 3 h 1.0000 -0.81231438 -3.18279550 -0.62667846 + 4 h 1.0000 1.34966819 -0.21182674 0.53895011 + 5 li 3.0000 2.10744588 0.98010247 -0.67980639 + 6 li 3.0000 -0.17253456 -1.26832150 0.10347006 + 7 li 3.0000 -1.72864199 1.50738038 -0.75743225 + 8 h 1.0000 -0.04457390 -3.28825331 -0.61139879 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9965365070 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1252651450 0.0641053391 0.0335620114 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934333467052 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000001 -0.000006 -0.000002 + 2 h -2.588101 0.306035 0.914478 -0.000003 -0.000001 0.000002 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000001 -0.000004 + 4 h 2.550503 -0.400294 1.018468 -0.000003 -0.000002 0.000003 + 5 li 3.982495 1.852125 -1.284648 0.000001 0.000001 0.000002 + 6 li -0.326043 -2.396780 0.195530 0.000003 0.000005 -0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000001 0.000000 0.000004 + 8 h -0.084232 -6.213898 -1.155376 -0.000000 0.000001 -0.000004 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 58 -31.93433347 -2.6D-10 0.00000 0.00000 0.00001 0.00003 228.9 ok ok ok ok @@ -5899,89 +13765,89 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91571 0.00000 - 2 Stretch 1 4 1.91570 0.00000 - 3 Stretch 1 5 2.90389 0.00000 - 4 Stretch 1 6 2.60253 0.00001 - 5 Stretch 1 7 2.90390 0.00000 - 6 Stretch 2 6 1.90656 0.00000 - 7 Stretch 2 7 1.86430 -0.00000 - 8 Stretch 3 8 0.77482 -0.00000 - 9 Stretch 4 5 1.86427 -0.00000 - 10 Stretch 4 6 1.90657 0.00000 - 11 Stretch 6 8 2.15607 0.00000 - 12 Bend 1 2 6 85.82520 0.00000 - 13 Bend 1 2 7 100.38100 -0.00000 - 14 Bend 1 4 5 100.38176 -0.00000 - 15 Bend 1 4 6 85.82529 0.00000 - 16 Bend 1 5 4 40.45873 0.00000 - 17 Bend 1 6 8 159.65886 0.00000 - 18 Bend 1 6 2 47.23496 -0.00000 - 19 Bend 1 6 4 47.23447 -0.00000 - 20 Bend 1 7 2 40.45904 0.00000 - 21 Bend 2 1 4 91.57370 -0.00000 - 22 Bend 2 1 5 100.37124 -0.00000 - 23 Bend 2 1 6 46.93984 -0.00000 - 24 Bend 2 1 7 39.15996 -0.00000 - 25 Bend 2 6 8 133.30008 0.00000 - 26 Bend 2 6 4 92.13965 -0.00000 - 27 Bend 3 8 6 80.04846 -0.00000 - 28 Bend 4 1 5 39.15951 -0.00000 - 29 Bend 4 1 6 46.94024 -0.00000 - 30 Bend 4 1 7 100.37022 -0.00000 - 31 Bend 4 6 8 133.35623 0.00000 - 32 Bend 5 1 6 72.92041 -0.00000 - 33 Bend 5 1 7 83.59250 -0.00000 - 34 Bend 5 4 6 120.94986 -0.00000 - 35 Bend 6 1 7 72.91974 -0.00000 - 36 Bend 6 2 7 120.94825 -0.00000 - 37 Torsion 1 2 6 8 -152.05100 0.00000 - 38 Torsion 1 2 6 4 16.24263 0.00000 - 39 Torsion 1 4 6 8 152.03989 -0.00000 - 40 Torsion 1 4 6 2 -16.24276 -0.00000 - 41 Torsion 1 5 4 6 -91.35036 -0.00000 - 42 Torsion 1 6 8 3 179.88950 -0.00000 - 43 Torsion 1 6 2 7 -99.60734 -0.00000 - 44 Torsion 1 6 4 5 99.60833 0.00000 - 45 Torsion 1 7 2 6 91.34948 0.00000 - 46 Torsion 2 1 4 5 -104.56379 0.00000 - 47 Torsion 2 1 4 6 16.15772 0.00000 - 48 Torsion 2 1 5 4 79.60044 0.00000 - 49 Torsion 2 1 6 8 101.10858 0.00000 - 50 Torsion 2 1 6 4 -157.62092 0.00000 - 51 Torsion 2 6 8 3 -98.27843 -0.00000 - 52 Torsion 2 6 1 4 157.62092 -0.00000 - 53 Torsion 2 6 1 5 123.01662 -0.00000 - 54 Torsion 2 6 1 7 34.60552 -0.00000 - 55 Torsion 2 6 4 5 83.36556 0.00000 - 56 Torsion 2 7 1 4 -79.60193 -0.00000 - 57 Torsion 2 7 1 5 -115.13573 0.00000 - 58 Torsion 2 7 1 6 -41.07849 -0.00000 - 59 Torsion 3 8 6 4 97.91340 0.00000 - 60 Torsion 4 1 2 6 -16.15783 -0.00000 - 61 Torsion 4 1 2 7 104.56202 -0.00000 - 62 Torsion 4 1 6 8 -101.27049 -0.00000 - 63 Torsion 4 5 1 6 41.07777 0.00000 - 64 Torsion 4 5 1 7 115.13429 -0.00000 - 65 Torsion 4 6 1 5 -34.60431 0.00000 - 66 Torsion 4 6 1 7 -123.01541 0.00000 - 67 Torsion 4 6 2 7 -83.36471 -0.00000 - 68 Torsion 5 1 2 6 -54.57206 0.00000 - 69 Torsion 5 1 2 7 66.14779 -0.00000 - 70 Torsion 5 1 4 6 120.72152 -0.00000 - 71 Torsion 5 1 6 8 -135.87480 0.00000 - 72 Torsion 5 4 1 6 -120.72152 0.00000 - 73 Torsion 5 4 1 7 -66.14890 0.00000 - 74 Torsion 5 4 6 8 -108.35178 -0.00000 - 75 Torsion 6 1 2 7 120.71985 -0.00000 - 76 Torsion 6 2 1 7 -120.71985 0.00000 - 77 Torsion 6 4 1 7 54.57261 -0.00000 - 78 Torsion 7 1 6 8 135.71410 0.00000 - 79 Torsion 7 2 6 8 108.34166 0.00000 - + 1 Stretch 1 2 1.92091 -0.00000 + 2 Stretch 1 4 1.92081 -0.00000 + 3 Stretch 1 5 2.89325 -0.00000 + 4 Stretch 1 6 2.60399 -0.00000 + 5 Stretch 1 7 2.89324 -0.00000 + 6 Stretch 2 6 1.90349 -0.00000 + 7 Stretch 2 7 1.86550 -0.00000 + 8 Stretch 3 8 0.77510 -0.00000 + 9 Stretch 4 5 1.86555 0.00000 + 10 Stretch 4 6 1.90340 -0.00000 + 11 Stretch 6 8 2.14652 -0.00000 + 12 Bend 1 2 6 85.82478 -0.00000 + 13 Bend 1 2 7 99.64585 0.00000 + 14 Bend 1 4 5 99.64777 0.00000 + 15 Bend 1 4 6 85.83012 -0.00000 + 16 Bend 1 5 4 40.88209 -0.00000 + 17 Bend 1 6 8 165.51623 -0.00000 + 18 Bend 1 6 2 47.36820 0.00000 + 19 Bend 1 6 4 47.36552 0.00000 + 20 Bend 1 7 2 40.88498 -0.00000 + 21 Bend 2 1 4 91.22349 0.00000 + 22 Bend 2 1 5 100.64091 0.00000 + 23 Bend 2 1 6 46.80702 0.00000 + 24 Bend 2 1 7 39.46916 -0.00000 + 25 Bend 2 6 8 144.20666 -0.00000 + 26 Bend 2 6 4 92.29953 0.00000 + 27 Bend 3 8 6 79.60022 0.00000 + 28 Bend 4 1 5 39.47015 0.00000 + 29 Bend 4 1 6 46.80436 -0.00000 + 30 Bend 4 1 7 100.63859 0.00000 + 31 Bend 4 6 8 123.42503 -0.00000 + 32 Bend 5 1 6 73.48076 0.00000 + 33 Bend 5 1 7 84.02714 0.00000 + 34 Bend 5 4 6 122.00625 -0.00000 + 35 Bend 6 1 7 73.48050 0.00000 + 36 Bend 6 2 7 122.00301 0.00000 + 37 Torsion 1 2 6 8 166.75580 0.00000 + 38 Torsion 1 2 6 4 -16.59911 0.00000 + 39 Torsion 1 4 6 8 -165.75047 0.00000 + 40 Torsion 1 4 6 2 16.59984 -0.00000 + 41 Torsion 1 5 4 6 91.10426 0.00000 + 42 Torsion 1 6 8 3 135.24621 0.00000 + 43 Torsion 1 6 2 7 98.77134 -0.00000 + 44 Torsion 1 6 4 5 -98.77700 -0.00000 + 45 Torsion 1 7 2 6 -91.09609 0.00000 + 46 Torsion 2 1 4 5 105.34397 0.00000 + 47 Torsion 2 1 4 6 -16.43532 0.00000 + 48 Torsion 2 1 5 4 -78.81452 -0.00000 + 49 Torsion 2 1 6 8 -147.60544 0.00000 + 50 Torsion 2 1 6 4 157.17024 0.00000 + 51 Torsion 2 6 8 3 -2.38225 0.00000 + 52 Torsion 2 6 1 4 -157.17024 -0.00000 + 53 Torsion 2 6 1 5 -122.86219 -0.00000 + 54 Torsion 2 6 1 7 -34.30905 0.00000 + 55 Torsion 2 6 4 5 -82.17715 -0.00000 + 56 Torsion 2 7 1 4 78.81705 0.00000 + 57 Torsion 2 7 1 5 114.77996 0.00000 + 58 Torsion 2 7 1 6 40.27577 0.00000 + 59 Torsion 3 8 6 4 -178.36475 -0.00000 + 60 Torsion 4 1 2 6 16.43458 -0.00000 + 61 Torsion 4 1 2 7 -105.34056 -0.00000 + 62 Torsion 4 1 6 8 55.22431 -0.00000 + 63 Torsion 4 5 1 6 -40.27141 0.00000 + 64 Torsion 4 5 1 7 -114.77533 0.00000 + 65 Torsion 4 6 1 5 34.30806 0.00000 + 66 Torsion 4 6 1 7 122.86119 0.00000 + 67 Torsion 4 6 2 7 82.17224 -0.00000 + 68 Torsion 5 1 2 6 55.02458 0.00000 + 69 Torsion 5 1 2 7 -66.75056 0.00000 + 70 Torsion 5 1 4 6 -121.77929 0.00000 + 71 Torsion 5 1 6 8 89.53237 -0.00000 + 72 Torsion 5 4 1 6 121.77929 -0.00000 + 73 Torsion 5 4 1 7 66.75452 0.00000 + 74 Torsion 5 4 6 8 95.47253 -0.00000 + 75 Torsion 6 1 2 7 -121.77514 0.00000 + 76 Torsion 6 2 1 7 121.77514 -0.00000 + 77 Torsion 6 4 1 7 -55.02476 0.00000 + 78 Torsion 7 1 6 8 178.08551 0.00000 + 79 Torsion 7 2 6 8 -94.47285 -0.00000 + ---------------------- Optimization converged @@ -5990,7 +13856,7 @@ task dft frequencies numerical Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 26 -31.93416599 -1.1D-09 0.00001 0.00000 0.00002 0.00004 178.6 +@ 58 -31.93433347 -2.6D-10 0.00000 0.00000 0.00001 0.00003 228.9 ok ok ok ok @@ -5999,221 +13865,221 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91571 0.00000 - 2 Stretch 1 4 1.91570 0.00000 - 3 Stretch 1 5 2.90389 0.00000 - 4 Stretch 1 6 2.60253 0.00001 - 5 Stretch 1 7 2.90390 0.00000 - 6 Stretch 2 6 1.90656 0.00000 - 7 Stretch 2 7 1.86430 -0.00000 - 8 Stretch 3 8 0.77482 -0.00000 - 9 Stretch 4 5 1.86427 -0.00000 - 10 Stretch 4 6 1.90657 0.00000 - 11 Stretch 6 8 2.15607 0.00000 - 12 Bend 1 2 6 85.82520 0.00000 - 13 Bend 1 2 7 100.38100 -0.00000 - 14 Bend 1 4 5 100.38176 -0.00000 - 15 Bend 1 4 6 85.82529 0.00000 - 16 Bend 1 5 4 40.45873 0.00000 - 17 Bend 1 6 8 159.65886 0.00000 - 18 Bend 1 6 2 47.23496 -0.00000 - 19 Bend 1 6 4 47.23447 -0.00000 - 20 Bend 1 7 2 40.45904 0.00000 - 21 Bend 2 1 4 91.57370 -0.00000 - 22 Bend 2 1 5 100.37124 -0.00000 - 23 Bend 2 1 6 46.93984 -0.00000 - 24 Bend 2 1 7 39.15996 -0.00000 - 25 Bend 2 6 8 133.30008 0.00000 - 26 Bend 2 6 4 92.13965 -0.00000 - 27 Bend 3 8 6 80.04846 -0.00000 - 28 Bend 4 1 5 39.15951 -0.00000 - 29 Bend 4 1 6 46.94024 -0.00000 - 30 Bend 4 1 7 100.37022 -0.00000 - 31 Bend 4 6 8 133.35623 0.00000 - 32 Bend 5 1 6 72.92041 -0.00000 - 33 Bend 5 1 7 83.59250 -0.00000 - 34 Bend 5 4 6 120.94986 -0.00000 - 35 Bend 6 1 7 72.91974 -0.00000 - 36 Bend 6 2 7 120.94825 -0.00000 - 37 Torsion 1 2 6 8 -152.05100 0.00000 - 38 Torsion 1 2 6 4 16.24263 0.00000 - 39 Torsion 1 4 6 8 152.03989 -0.00000 - 40 Torsion 1 4 6 2 -16.24276 -0.00000 - 41 Torsion 1 5 4 6 -91.35036 -0.00000 - 42 Torsion 1 6 8 3 179.88950 -0.00000 - 43 Torsion 1 6 2 7 -99.60734 -0.00000 - 44 Torsion 1 6 4 5 99.60833 0.00000 - 45 Torsion 1 7 2 6 91.34948 0.00000 - 46 Torsion 2 1 4 5 -104.56379 0.00000 - 47 Torsion 2 1 4 6 16.15772 0.00000 - 48 Torsion 2 1 5 4 79.60044 0.00000 - 49 Torsion 2 1 6 8 101.10858 0.00000 - 50 Torsion 2 1 6 4 -157.62092 0.00000 - 51 Torsion 2 6 8 3 -98.27843 -0.00000 - 52 Torsion 2 6 1 4 157.62092 -0.00000 - 53 Torsion 2 6 1 5 123.01662 -0.00000 - 54 Torsion 2 6 1 7 34.60552 -0.00000 - 55 Torsion 2 6 4 5 83.36556 0.00000 - 56 Torsion 2 7 1 4 -79.60193 -0.00000 - 57 Torsion 2 7 1 5 -115.13573 0.00000 - 58 Torsion 2 7 1 6 -41.07849 -0.00000 - 59 Torsion 3 8 6 4 97.91340 0.00000 - 60 Torsion 4 1 2 6 -16.15783 -0.00000 - 61 Torsion 4 1 2 7 104.56202 -0.00000 - 62 Torsion 4 1 6 8 -101.27049 -0.00000 - 63 Torsion 4 5 1 6 41.07777 0.00000 - 64 Torsion 4 5 1 7 115.13429 -0.00000 - 65 Torsion 4 6 1 5 -34.60431 0.00000 - 66 Torsion 4 6 1 7 -123.01541 0.00000 - 67 Torsion 4 6 2 7 -83.36471 -0.00000 - 68 Torsion 5 1 2 6 -54.57206 0.00000 - 69 Torsion 5 1 2 7 66.14779 -0.00000 - 70 Torsion 5 1 4 6 120.72152 -0.00000 - 71 Torsion 5 1 6 8 -135.87480 0.00000 - 72 Torsion 5 4 1 6 -120.72152 0.00000 - 73 Torsion 5 4 1 7 -66.14890 0.00000 - 74 Torsion 5 4 6 8 -108.35178 -0.00000 - 75 Torsion 6 1 2 7 120.71985 -0.00000 - 76 Torsion 6 2 1 7 -120.71985 0.00000 - 77 Torsion 6 4 1 7 54.57261 -0.00000 - 78 Torsion 7 1 6 8 135.71410 0.00000 - 79 Torsion 7 2 6 8 108.34166 0.00000 - - - + 1 Stretch 1 2 1.92091 -0.00000 + 2 Stretch 1 4 1.92081 -0.00000 + 3 Stretch 1 5 2.89325 -0.00000 + 4 Stretch 1 6 2.60399 -0.00000 + 5 Stretch 1 7 2.89324 -0.00000 + 6 Stretch 2 6 1.90349 -0.00000 + 7 Stretch 2 7 1.86550 -0.00000 + 8 Stretch 3 8 0.77510 -0.00000 + 9 Stretch 4 5 1.86555 0.00000 + 10 Stretch 4 6 1.90340 -0.00000 + 11 Stretch 6 8 2.14652 -0.00000 + 12 Bend 1 2 6 85.82478 -0.00000 + 13 Bend 1 2 7 99.64585 0.00000 + 14 Bend 1 4 5 99.64777 0.00000 + 15 Bend 1 4 6 85.83012 -0.00000 + 16 Bend 1 5 4 40.88209 -0.00000 + 17 Bend 1 6 8 165.51623 -0.00000 + 18 Bend 1 6 2 47.36820 0.00000 + 19 Bend 1 6 4 47.36552 0.00000 + 20 Bend 1 7 2 40.88498 -0.00000 + 21 Bend 2 1 4 91.22349 0.00000 + 22 Bend 2 1 5 100.64091 0.00000 + 23 Bend 2 1 6 46.80702 0.00000 + 24 Bend 2 1 7 39.46916 -0.00000 + 25 Bend 2 6 8 144.20666 -0.00000 + 26 Bend 2 6 4 92.29953 0.00000 + 27 Bend 3 8 6 79.60022 0.00000 + 28 Bend 4 1 5 39.47015 0.00000 + 29 Bend 4 1 6 46.80436 -0.00000 + 30 Bend 4 1 7 100.63859 0.00000 + 31 Bend 4 6 8 123.42503 -0.00000 + 32 Bend 5 1 6 73.48076 0.00000 + 33 Bend 5 1 7 84.02714 0.00000 + 34 Bend 5 4 6 122.00625 -0.00000 + 35 Bend 6 1 7 73.48050 0.00000 + 36 Bend 6 2 7 122.00301 0.00000 + 37 Torsion 1 2 6 8 166.75580 0.00000 + 38 Torsion 1 2 6 4 -16.59911 0.00000 + 39 Torsion 1 4 6 8 -165.75047 0.00000 + 40 Torsion 1 4 6 2 16.59984 -0.00000 + 41 Torsion 1 5 4 6 91.10426 0.00000 + 42 Torsion 1 6 8 3 135.24621 0.00000 + 43 Torsion 1 6 2 7 98.77134 -0.00000 + 44 Torsion 1 6 4 5 -98.77700 -0.00000 + 45 Torsion 1 7 2 6 -91.09609 0.00000 + 46 Torsion 2 1 4 5 105.34397 0.00000 + 47 Torsion 2 1 4 6 -16.43532 0.00000 + 48 Torsion 2 1 5 4 -78.81452 -0.00000 + 49 Torsion 2 1 6 8 -147.60544 0.00000 + 50 Torsion 2 1 6 4 157.17024 0.00000 + 51 Torsion 2 6 8 3 -2.38225 0.00000 + 52 Torsion 2 6 1 4 -157.17024 -0.00000 + 53 Torsion 2 6 1 5 -122.86219 -0.00000 + 54 Torsion 2 6 1 7 -34.30905 0.00000 + 55 Torsion 2 6 4 5 -82.17715 -0.00000 + 56 Torsion 2 7 1 4 78.81705 0.00000 + 57 Torsion 2 7 1 5 114.77996 0.00000 + 58 Torsion 2 7 1 6 40.27577 0.00000 + 59 Torsion 3 8 6 4 -178.36475 -0.00000 + 60 Torsion 4 1 2 6 16.43458 -0.00000 + 61 Torsion 4 1 2 7 -105.34056 -0.00000 + 62 Torsion 4 1 6 8 55.22431 -0.00000 + 63 Torsion 4 5 1 6 -40.27141 0.00000 + 64 Torsion 4 5 1 7 -114.77533 0.00000 + 65 Torsion 4 6 1 5 34.30806 0.00000 + 66 Torsion 4 6 1 7 122.86119 0.00000 + 67 Torsion 4 6 2 7 82.17224 -0.00000 + 68 Torsion 5 1 2 6 55.02458 0.00000 + 69 Torsion 5 1 2 7 -66.75056 0.00000 + 70 Torsion 5 1 4 6 -121.77929 0.00000 + 71 Torsion 5 1 6 8 89.53237 -0.00000 + 72 Torsion 5 4 1 6 121.77929 -0.00000 + 73 Torsion 5 4 1 7 66.75452 0.00000 + 74 Torsion 5 4 6 8 95.47253 -0.00000 + 75 Torsion 6 1 2 7 -121.77514 0.00000 + 76 Torsion 6 2 1 7 121.77514 -0.00000 + 77 Torsion 6 4 1 7 -55.02476 0.00000 + 78 Torsion 7 1 6 8 178.08551 0.00000 + 79 Torsion 7 2 6 8 -94.47285 -0.00000 + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01002691 -0.94366842 1.43225550 - 2 h 1.0000 -1.37286946 0.02420936 0.52629308 - 3 h 1.0000 -0.02940706 3.13404608 -1.03053445 - 4 h 1.0000 1.37316029 0.05159532 0.52604548 - 5 li 3.0000 1.94807292 -1.21726078 -0.71290509 - 6 li 3.0000 -0.01236479 1.28755446 0.09274502 - 7 li 3.0000 -1.92253586 -1.25587660 -0.71259553 - 8 h 1.0000 -0.03460612 3.40646322 -0.30519899 - + 1 li 3.0000 0.10808792 0.96578923 1.41142406 + 2 h 1.0000 -1.36956419 0.16194689 0.48392095 + 3 h 1.0000 -0.81231438 -3.18279550 -0.62667846 + 4 h 1.0000 1.34966819 -0.21182674 0.53895011 + 5 li 3.0000 2.10744588 0.98010247 -0.67980639 + 6 li 3.0000 -0.17253456 -1.26832150 0.10347006 + 7 li 3.0000 -1.72864199 1.50738038 -0.75743225 + 8 h 1.0000 -0.04457390 -3.28825331 -0.61139879 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9926646994 + Effective nuclear repulsion energy (a.u.) 19.9965365070 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0111025293 0.4319156662 0.0285439894 - - + 0.1252651450 0.0641053391 0.0335620114 + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91571 -0.01306 - 2 Stretch 1 4 1.91570 -0.01237 - 3 Stretch 1 5 2.90389 0.02698 - 4 Stretch 1 6 2.60253 0.00694 - 5 Stretch 1 7 2.90390 0.02324 - 6 Stretch 2 6 1.90656 -0.01412 - 7 Stretch 2 7 1.86430 -0.02020 - 8 Stretch 3 8 0.77482 0.01433 - 9 Stretch 4 5 1.86427 -0.02064 - 10 Stretch 4 6 1.90657 -0.01263 - 11 Stretch 6 8 2.15607 -0.05188 - 12 Bend 1 2 6 85.82520 1.03012 - 13 Bend 1 2 7 100.38100 2.26151 - 14 Bend 1 4 5 100.38176 2.42370 - 15 Bend 1 4 6 85.82529 0.97080 - 16 Bend 1 5 4 40.45873 -1.12639 - 17 Bend 1 6 8 159.65886 0.49149 - 18 Bend 1 6 2 47.23496 -0.49944 - 19 Bend 1 6 4 47.23447 -0.48278 - 20 Bend 1 7 2 40.45904 -1.05827 - 21 Bend 2 1 4 91.57370 -1.16641 - 22 Bend 2 1 5 100.37124 -0.33136 - 23 Bend 2 1 6 46.93984 -0.53068 - 24 Bend 2 1 7 39.15996 -1.20324 - 25 Bend 2 6 8 133.30008 0.47112 - 26 Bend 2 6 4 92.13965 -1.13274 - 27 Bend 3 8 6 80.04846 -1.83896 - 28 Bend 4 1 5 39.15951 -1.29730 - 29 Bend 4 1 6 46.94024 -0.48802 - 30 Bend 4 1 7 100.37022 -0.33116 - 31 Bend 4 6 8 133.35623 0.86081 - 32 Bend 5 1 6 72.92041 -0.62343 - 33 Bend 5 1 7 83.59250 1.86489 - 34 Bend 5 4 6 120.94986 1.59453 - 35 Bend 6 1 7 72.91974 -0.59264 - 36 Bend 6 2 7 120.94825 1.57376 - 37 Torsion 1 2 6 8 -152.05100 -0.45318 - 38 Torsion 1 2 6 4 16.24263 0.51915 - 39 Torsion 1 4 6 8 152.03989 0.37750 - 40 Torsion 1 4 6 2 -16.24276 -0.51489 - 41 Torsion 1 5 4 6 -91.35036 -2.79848 - 42 Torsion 1 6 8 3 179.88950 1.07283 - 43 Torsion 1 6 2 7 -99.60734 -3.20720 - 44 Torsion 1 6 4 5 99.60833 3.35987 - 45 Torsion 1 7 2 6 91.34948 2.77346 - 46 Torsion 2 1 4 5 -104.56379 -1.24259 - 47 Torsion 2 1 4 6 16.15772 0.50538 - 48 Torsion 2 1 5 4 79.60044 -1.96680 - 49 Torsion 2 1 6 8 101.10858 -0.11236 - 50 Torsion 2 1 6 4 -157.62092 0.92875 - 51 Torsion 2 6 8 3 -98.27843 1.10479 - 52 Torsion 2 6 1 4 157.62092 -0.92875 - 53 Torsion 2 6 1 5 123.01662 0.75963 - 54 Torsion 2 6 1 7 34.60552 -1.60984 - 55 Torsion 2 6 4 5 83.36556 2.84498 - 56 Torsion 2 7 1 4 -79.60193 1.93258 - 57 Torsion 2 7 1 5 -115.13573 2.30479 - 58 Torsion 2 7 1 6 -41.07849 1.16539 - 59 Torsion 3 8 6 4 97.91340 0.00787 - 60 Torsion 4 1 2 6 -16.15783 -0.51636 - 61 Torsion 4 1 2 7 104.56202 1.22128 - 62 Torsion 4 1 6 8 -101.27049 -1.04111 - 63 Torsion 4 5 1 6 41.07777 -1.12682 - 64 Torsion 4 5 1 7 115.13429 -2.23178 - 65 Torsion 4 6 1 5 -34.60431 1.68838 - 66 Torsion 4 6 1 7 -123.01541 -0.68109 - 67 Torsion 4 6 2 7 -83.36471 -2.68805 - 68 Torsion 5 1 2 6 -54.57206 1.05495 - 69 Torsion 5 1 2 7 66.14779 2.79258 - 70 Torsion 5 1 4 6 120.72152 1.74797 - 71 Torsion 5 1 6 8 -135.87480 0.64727 - 72 Torsion 5 4 1 6 -120.72152 -1.74797 - 73 Torsion 5 4 1 7 -66.14890 -2.71711 - 74 Torsion 5 4 6 8 -108.35178 3.73737 - 75 Torsion 6 1 2 7 120.71985 1.73764 - 76 Torsion 6 2 1 7 -120.71985 -1.73764 - 77 Torsion 6 4 1 7 54.57261 -0.96913 - 78 Torsion 7 1 6 8 135.71410 -1.72220 - 79 Torsion 7 2 6 8 108.34166 -3.66038 - + 1 Stretch 1 2 1.92091 0.00467 + 2 Stretch 1 4 1.92081 0.00597 + 3 Stretch 1 5 2.89325 -0.01096 + 4 Stretch 1 6 2.60399 0.00172 + 5 Stretch 1 7 2.89324 -0.01116 + 6 Stretch 2 6 1.90349 -0.00299 + 7 Stretch 2 7 1.86550 0.00180 + 8 Stretch 3 8 0.77510 -0.08258 + 9 Stretch 4 5 1.86555 0.00103 + 10 Stretch 4 6 1.90340 -0.00260 + 11 Stretch 6 8 2.14652 -0.01797 + 12 Bend 1 2 6 85.82478 0.02270 + 13 Bend 1 2 7 99.64585 -0.76103 + 14 Bend 1 4 5 99.64777 -0.77147 + 15 Bend 1 4 6 85.83012 -0.02485 + 16 Bend 1 5 4 40.88209 0.45648 + 17 Bend 1 6 8 165.51623 6.58719 + 18 Bend 1 6 2 47.36820 0.11203 + 19 Bend 1 6 4 47.36552 0.15046 + 20 Bend 1 7 2 40.88498 0.42508 + 21 Bend 2 1 4 91.22349 -0.34326 + 22 Bend 2 1 5 100.64091 0.28253 + 23 Bend 2 1 6 46.80702 -0.13473 + 24 Bend 2 1 7 39.46916 0.33594 + 25 Bend 2 6 8 144.20666 5.20413 + 26 Bend 2 6 4 92.29953 0.15706 + 27 Bend 3 8 6 79.60022 1.01148 + 28 Bend 4 1 5 39.47015 0.31499 + 29 Bend 4 1 6 46.80436 -0.12562 + 30 Bend 4 1 7 100.63859 0.19772 + 31 Bend 4 6 8 123.42503 -4.22494 + 32 Bend 5 1 6 73.48076 0.57788 + 33 Bend 5 1 7 84.02714 0.35699 + 34 Bend 5 4 6 122.00625 1.07603 + 35 Bend 6 1 7 73.48050 0.52805 + 36 Bend 6 2 7 122.00301 0.92980 + 37 Torsion 1 2 6 8 166.75580 15.87770 + 38 Torsion 1 2 6 4 -16.59911 -0.36546 + 39 Torsion 1 4 6 8 -165.75047 -12.64540 + 40 Torsion 1 4 6 2 16.59984 0.35512 + 41 Torsion 1 5 4 6 91.10426 -0.29994 + 42 Torsion 1 6 8 3 135.24621 -34.96089 + 43 Torsion 1 6 2 7 98.77134 -0.85584 + 44 Torsion 1 6 4 5 -98.77700 0.89217 + 45 Torsion 1 7 2 6 -91.09609 0.26640 + 46 Torsion 2 1 4 5 105.34397 0.79088 + 47 Torsion 2 1 4 6 -16.43532 -0.28090 + 48 Torsion 2 1 5 4 -78.81452 0.78928 + 49 Torsion 2 1 6 8 -147.60544 -30.23204 + 50 Torsion 2 1 6 4 157.17024 -0.45603 + 51 Torsion 2 6 8 3 -2.38225 -76.36991 + 52 Torsion 2 6 1 4 -157.17024 0.45603 + 53 Torsion 2 6 1 5 -122.86219 0.15401 + 54 Torsion 2 6 1 7 -34.30905 0.21612 + 55 Torsion 2 6 4 5 -82.17715 1.24729 + 56 Torsion 2 7 1 4 78.81705 -0.67183 + 57 Torsion 2 7 1 5 114.77996 -0.24280 + 58 Torsion 2 7 1 6 40.27577 -0.73134 + 59 Torsion 3 8 6 4 -178.36475 -56.00155 + 60 Torsion 4 1 2 6 16.43458 0.28335 + 61 Torsion 4 1 2 7 -105.34056 -0.64817 + 62 Torsion 4 1 6 8 55.22431 -29.77601 + 63 Torsion 4 5 1 6 -40.27141 0.80995 + 64 Torsion 4 5 1 7 -114.77533 0.37492 + 65 Torsion 4 6 1 5 34.30806 -0.30202 + 66 Torsion 4 6 1 7 122.86119 -0.23991 + 67 Torsion 4 6 2 7 82.17224 -1.22130 + 68 Torsion 5 1 2 6 55.02458 0.46302 + 69 Torsion 5 1 2 7 -66.75056 -0.46850 + 70 Torsion 5 1 4 6 -121.77929 -1.07177 + 71 Torsion 5 1 6 8 89.53237 -30.07803 + 72 Torsion 5 4 1 6 121.77929 1.07177 + 73 Torsion 5 4 1 7 66.75452 0.57360 + 74 Torsion 5 4 6 8 95.47253 -11.75323 + 75 Torsion 6 1 2 7 -121.77514 -0.93151 + 76 Torsion 6 2 1 7 121.77514 0.93151 + 77 Torsion 6 4 1 7 -55.02476 -0.49817 + 78 Torsion 7 1 6 8 178.08551 -30.01592 + 79 Torsion 7 2 6 8 -94.47285 15.02185 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 6 li | 1 li | 4.91806 | 2.60253 + 6 li | 1 li | 4.92082 | 2.60399 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== @@ -6221,43 +14087,2955 @@ task dft frequencies numerical - Task times cpu: 178.5s wall: 178.5s - - + Task times cpu: 228.7s wall: 228.7s + + NWChem Input Module ------------------- - - - - + + + + NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- - + MetaGGA xc detected - - + + NWChem Finite-difference Hessian -------------------------------- - - - + + + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 178.8 - Time prior to 1st pass: 178.8 + Time after variat. SCF: 228.9 + Time prior to 1st pass: 228.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343334671 -5.19D+01 3.33D-07 2.70D-12 229.5 + 4.14D-08 8.88D-13 + d= 0,ls=0.0,diis 2 -31.9343334671 9.01D-12 2.07D-07 6.93D-12 230.0 + 2.59D-08 2.18D-12 - Total DFT energy = -31.934165988391 - One electron energy = -78.891547255198 - Coulomb energy = 35.357211965064 - Exchange-Corr. energy = -8.392495397624 - Nuclear repulsion energy = 19.992664699366 + Total DFT energy = -31.934333467108 + One electron energy = -78.897706831456 + Coulomb energy = 35.359511829656 + Exchange-Corr. energy = -8.392674972263 + Nuclear repulsion energy = 19.996536506955 - Numeric. integr. density = 14.999995107906 + Numeric. integr. density = 15.000000900873 + + Total iterative time = 1.1s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + + Saving state for dft with suffix hess + ./metagga_dat.movecs + + + initial hessian + + zero matrix + + + atom: 1 xyz: 1(+) wall time: 230.1 date: Tue Jan 27 11:08:09 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 230.1 + Time prior to 1st pass: 230.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343318617 -5.19D+01 4.33D-05 5.64D-07 230.7 + 2.44D-05 6.07D-07 + d= 0,ls=0.0,diis 2 -31.9343321822 -3.20D-07 2.71D-05 1.55D-07 231.2 + 9.11D-06 1.25D-07 + d= 0,ls=0.0,diis 3 -31.9343322771 -9.49D-08 1.89D-05 6.79D-08 231.6 + 3.35D-06 4.66D-08 + d= 0,ls=0.0,diis 4 -31.9343323777 -1.01D-07 5.43D-06 3.64D-09 232.1 + 7.02D-07 8.73D-10 + d= 0,ls=0.0,diis 5 -31.9343323857 -7.92D-09 6.22D-07 5.07D-11 232.6 + 8.88D-08 2.05D-11 + + + Total DFT energy = -31.934332385659 + One electron energy = -78.896567498287 + Coulomb energy = 35.358945645666 + Exchange-Corr. energy = -8.392650963620 + Nuclear repulsion energy = 19.995940430583 + + Numeric. integr. density = 15.000000930607 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.214257 1.825077 2.667205 0.000216 -0.000012 0.000010 + 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 1 xyz: 1(-) wall time: 233.9 date: Tue Jan 27 11:08:12 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 233.9 + Time prior to 1st pass: 233.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343318749 -5.19D+01 4.33D-05 5.64D-07 234.5 + 2.44D-05 6.07D-07 + d= 0,ls=0.0,diis 2 -31.9343321958 -3.21D-07 2.71D-05 1.55D-07 235.0 + 9.11D-06 1.25D-07 + d= 0,ls=0.0,diis 3 -31.9343322909 -9.51D-08 1.89D-05 6.78D-08 235.5 + 3.35D-06 4.65D-08 + d= 0,ls=0.0,diis 4 -31.9343323913 -1.00D-07 5.43D-06 3.64D-09 236.0 + 7.00D-07 8.64D-10 + d= 0,ls=0.0,diis 5 -31.9343323992 -7.92D-09 6.20D-07 5.06D-11 236.5 + 8.73D-08 2.03D-11 + + + Total DFT energy = -31.934332399191 + One electron energy = -78.898845218046 + Coulomb energy = 35.360078376445 + Exchange-Corr. energy = -8.392700036868 + Nuclear repulsion energy = 19.997134479278 + + Numeric. integr. density = 15.000000867361 + + Total iterative time = 2.6s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.194257 1.825077 2.667205 -0.000214 -0.000002 -0.000017 + 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 1 xyz: 2(+) wall time: 237.8 date: Tue Jan 27 11:08:16 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 237.9 + Time prior to 1st pass: 237.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343320710 -5.19D+01 5.83D-05 4.83D-07 238.4 + 3.81D-05 6.53D-07 + d= 0,ls=0.0,diis 2 -31.9343324145 -3.44D-07 2.30D-05 1.45D-07 238.9 + 9.23D-06 1.25D-07 + d= 0,ls=0.0,diis 3 -31.9343325312 -1.17D-07 1.43D-05 5.44D-08 239.4 + 3.67D-06 4.55D-08 + d= 0,ls=0.0,diis 4 -31.9343326099 -7.87D-08 3.57D-06 2.45D-09 239.9 + 8.24D-07 1.59D-09 + d= 0,ls=0.0,diis 5 -31.9343326136 -3.72D-09 1.09D-06 9.17D-11 240.4 + 2.07D-07 5.07D-11 + + + Total DFT energy = -31.934332613632 + One electron energy = -78.886933052630 + Coulomb energy = 35.354145799616 + Exchange-Corr. energy = -8.392447339055 + Nuclear repulsion energy = 19.990901978437 + + Numeric. integr. density = 15.000001110620 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.835077 2.667205 -0.000003 0.000187 0.000092 + 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 1 xyz: 2(-) wall time: 241.7 date: Tue Jan 27 11:08:20 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 241.7 + Time prior to 1st pass: 241.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343318394 -5.19D+01 5.82D-05 4.84D-07 242.3 + 3.81D-05 6.53D-07 + d= 0,ls=0.0,diis 2 -31.9343321834 -3.44D-07 2.30D-05 1.45D-07 242.8 + 9.22D-06 1.25D-07 + d= 0,ls=0.0,diis 3 -31.9343323004 -1.17D-07 1.44D-05 5.44D-08 243.3 + 3.67D-06 4.55D-08 + d= 0,ls=0.0,diis 4 -31.9343323792 -7.88D-08 3.55D-06 2.43D-09 243.7 + 8.26D-07 1.58D-09 + d= 0,ls=0.0,diis 5 -31.9343323829 -3.69D-09 1.09D-06 9.12D-11 244.2 + 2.07D-07 5.05D-11 + + + Total DFT energy = -31.934332382878 + One electron energy = -78.908470356582 + Coulomb energy = 35.364872043003 + Exchange-Corr. energy = -8.392902796269 + Nuclear repulsion energy = 20.002168726971 + + Numeric. integr. density = 15.000000687450 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.815077 2.667205 0.000007 -0.000200 -0.000098 + 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 1 xyz: 3(+) wall time: 245.5 date: Tue Jan 27 11:08:24 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 245.6 + Time prior to 1st pass: 245.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343320778 -5.19D+01 7.04D-05 5.87D-07 246.1 + 4.98D-05 7.58D-07 + d= 0,ls=0.0,diis 2 -31.9343324670 -3.89D-07 3.19D-05 1.13D-07 246.6 + 8.27D-06 8.34D-08 + d= 0,ls=0.0,diis 3 -31.9343325228 -5.58D-08 1.89D-05 6.75D-08 247.1 + 4.21D-06 4.36D-08 + d= 0,ls=0.0,diis 4 -31.9343326300 -1.07D-07 4.40D-06 2.62D-09 247.6 + 8.49D-07 1.48D-09 + d= 0,ls=0.0,diis 5 -31.9343326345 -4.54D-09 6.54D-07 8.72D-11 248.1 + 1.31D-07 5.22D-11 + + + Total DFT energy = -31.934332634507 + One electron energy = -78.880821680382 + Coulomb energy = 35.351048618272 + Exchange-Corr. energy = -8.392336857076 + Nuclear repulsion energy = 19.987777284679 + + Numeric. integr. density = 15.000000773279 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.677205 0.000015 0.000088 0.000180 + 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 1 xyz: 3(-) wall time: 249.3 date: Tue Jan 27 11:08:28 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 249.4 + Time prior to 1st pass: 249.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343319226 -5.19D+01 7.08D-05 5.87D-07 250.0 + 4.98D-05 7.58D-07 + d= 0,ls=0.0,diis 2 -31.9343323130 -3.90D-07 3.20D-05 1.13D-07 250.5 + 8.25D-06 8.30D-08 + d= 0,ls=0.0,diis 3 -31.9343323683 -5.52D-08 1.89D-05 6.72D-08 251.0 + 4.21D-06 4.34D-08 + d= 0,ls=0.0,diis 4 -31.9343324751 -1.07D-07 4.37D-06 2.55D-09 251.4 + 8.50D-07 1.44D-09 + d= 0,ls=0.0,diis 5 -31.9343324795 -4.41D-09 6.61D-07 8.74D-11 251.9 + 1.32D-07 5.23D-11 + + + Total DFT energy = -31.934332479546 + One electron energy = -78.914589779698 + Coulomb energy = 35.367974249359 + Exchange-Corr. energy = -8.393013090788 + Nuclear repulsion energy = 20.005296141582 + + Numeric. integr. density = 15.000001043086 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.657205 -0.000012 -0.000101 -0.000185 + 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 2 xyz: 1(+) wall time: 253.2 date: Tue Jan 27 11:08:32 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 253.3 + Time prior to 1st pass: 253.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343317194 -5.19D+01 4.21D-05 4.00D-07 253.8 + 2.72D-05 3.76D-07 + d= 0,ls=0.0,diis 2 -31.9343319811 -2.62D-07 2.31D-05 1.21D-07 254.3 + 7.34D-06 1.02D-07 + d= 0,ls=0.0,diis 3 -31.9343320848 -1.04D-07 1.48D-05 3.62D-08 254.8 + 2.57D-06 2.49D-08 + d= 0,ls=0.0,diis 4 -31.9343321363 -5.15D-08 5.02D-06 3.31D-09 255.3 + 6.93D-07 1.09D-09 + d= 0,ls=0.0,diis 5 -31.9343321431 -6.77D-09 6.99D-07 5.19D-11 255.8 + 1.02D-07 1.45D-11 + + + Total DFT energy = -31.934332143062 + One electron energy = -78.905588342659 + Coulomb energy = 35.363830269080 + Exchange-Corr. energy = -8.392874511537 + Nuclear repulsion energy = 20.000300442054 + + Numeric. integr. density = 15.000000849500 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 -0.000094 -0.000024 -0.000030 + 2 h -2.578101 0.306035 0.914478 0.000269 -0.000053 0.000049 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 2 xyz: 1(-) wall time: 257.1 date: Tue Jan 27 11:08:36 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 257.1 + Time prior to 1st pass: 257.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343316568 -5.19D+01 4.19D-05 4.00D-07 257.7 + 2.71D-05 3.75D-07 + d= 0,ls=0.0,diis 2 -31.9343319171 -2.60D-07 2.28D-05 1.22D-07 258.2 + 7.37D-06 1.03D-07 + d= 0,ls=0.0,diis 3 -31.9343320222 -1.05D-07 1.45D-05 3.58D-08 258.7 + 2.56D-06 2.49D-08 + d= 0,ls=0.0,diis 4 -31.9343320729 -5.07D-08 4.97D-06 3.23D-09 259.2 + 6.87D-07 1.07D-09 + d= 0,ls=0.0,diis 5 -31.9343320795 -6.61D-09 7.00D-07 5.13D-11 259.6 + 1.01D-07 1.40D-11 + + + Total DFT energy = -31.934332079515 + One electron energy = -78.889824754936 + Coulomb energy = 35.355192827422 + Exchange-Corr. energy = -8.392474939479 + Nuclear repulsion energy = 19.992774787478 + + Numeric. integr. density = 15.000000970033 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000095 0.000011 0.000024 + 2 h -2.598101 0.306035 0.914478 -0.000274 0.000051 -0.000045 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 2 xyz: 2(+) wall time: 260.9 date: Tue Jan 27 11:08:39 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 261.0 + Time prior to 1st pass: 261.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343317158 -5.19D+01 4.87D-05 4.01D-07 261.6 + 2.69D-05 3.28D-07 + d= 0,ls=0.0,diis 2 -31.9343320141 -2.98D-07 3.65D-05 9.17D-08 262.1 + 7.38D-06 5.39D-08 + d= 0,ls=0.0,diis 3 -31.9343320330 -1.88D-08 2.12D-05 6.83D-08 262.6 + 3.58D-06 4.10D-08 + d= 0,ls=0.0,diis 4 -31.9343321476 -1.15D-07 2.96D-06 1.95D-09 263.0 + 7.79D-07 1.38D-09 + d= 0,ls=0.0,diis 5 -31.9343321505 -2.96D-09 4.85D-07 6.76D-11 263.5 + 1.73D-07 5.20D-11 + + + Total DFT energy = -31.934332150526 + One electron energy = -78.898683093278 + Coulomb energy = 35.359888428841 + Exchange-Corr. energy = -8.392732187145 + Nuclear repulsion energy = 19.997194701056 + + Numeric. integr. density = 15.000001246750 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 -0.000040 -0.000060 -0.000019 + 2 h -2.588101 0.316035 0.914478 -0.000055 0.000265 -0.000055 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 2 xyz: 2(-) wall time: 264.8 date: Tue Jan 27 11:08:43 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 264.9 + Time prior to 1st pass: 264.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343316883 -5.19D+01 4.85D-05 4.01D-07 265.4 + 2.69D-05 3.28D-07 + d= 0,ls=0.0,diis 2 -31.9343319864 -2.98D-07 3.66D-05 9.12D-08 265.9 + 7.37D-06 5.36D-08 + d= 0,ls=0.0,diis 3 -31.9343320043 -1.79D-08 2.13D-05 6.84D-08 266.4 + 3.59D-06 4.10D-08 + d= 0,ls=0.0,diis 4 -31.9343321192 -1.15D-07 2.95D-06 1.92D-09 266.9 + 7.76D-07 1.35D-09 + d= 0,ls=0.0,diis 5 -31.9343321221 -2.92D-09 4.84D-07 6.81D-11 267.4 + 1.73D-07 5.28D-11 + + + Total DFT energy = -31.934332122141 + One electron energy = -78.896735573197 + Coulomb energy = 35.359138882202 + Exchange-Corr. energy = -8.392618577912 + Nuclear repulsion energy = 19.995883146766 + + Numeric. integr. density = 15.000000529164 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000043 0.000048 0.000014 + 2 h -2.588101 0.296035 0.914478 0.000049 -0.000267 0.000056 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 2 xyz: 3(+) wall time: 268.6 date: Tue Jan 27 11:08:47 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 268.7 + Time prior to 1st pass: 268.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343321996 -5.19D+01 4.97D-05 2.92D-07 269.3 + 2.35D-05 2.69D-07 + d= 0,ls=0.0,diis 2 -31.9343324276 -2.28D-07 3.45D-05 1.02D-07 269.8 + 8.15D-06 6.17D-08 + d= 0,ls=0.0,diis 3 -31.9343324884 -6.09D-08 2.06D-05 5.08D-08 270.2 + 3.79D-06 3.12D-08 + d= 0,ls=0.0,diis 4 -31.9343325704 -8.20D-08 3.12D-06 2.34D-09 270.7 + 6.44D-07 1.61D-09 + d= 0,ls=0.0,diis 5 -31.9343325742 -3.74D-09 4.33D-07 3.42D-11 271.2 + 1.32D-07 2.66D-11 + + + Total DFT energy = -31.934332574151 + One electron energy = -78.895320567272 + Coulomb energy = 35.358313303772 + Exchange-Corr. energy = -8.392588914637 + Nuclear repulsion energy = 19.995263603986 + + Numeric. integr. density = 15.000000989728 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 -0.000034 -0.000008 -0.000063 + 2 h -2.588101 0.306035 0.924478 0.000043 -0.000055 0.000177 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 2 xyz: 3(-) wall time: 272.5 date: Tue Jan 27 11:08:51 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 272.6 + Time prior to 1st pass: 272.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343322270 -5.19D+01 4.97D-05 2.92D-07 273.1 + 2.35D-05 2.69D-07 + d= 0,ls=0.0,diis 2 -31.9343324555 -2.28D-07 3.47D-05 1.01D-07 273.6 + 8.16D-06 6.13D-08 + d= 0,ls=0.0,diis 3 -31.9343325154 -5.99D-08 2.07D-05 5.11D-08 274.1 + 3.79D-06 3.13D-08 + d= 0,ls=0.0,diis 4 -31.9343325980 -8.26D-08 3.13D-06 2.36D-09 274.6 + 6.44D-07 1.62D-09 + d= 0,ls=0.0,diis 5 -31.9343326018 -3.77D-09 4.41D-07 3.40D-11 275.1 + 1.32D-07 2.61D-11 + + + Total DFT energy = -31.934332601751 + One electron energy = -78.900075472297 + Coulomb energy = 35.360701158062 + Exchange-Corr. energy = -8.392760647734 + Nuclear repulsion energy = 19.997802360217 + + Numeric. integr. density = 15.000000826530 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000036 -0.000004 0.000058 + 2 h -2.588101 0.306035 0.904478 -0.000050 0.000056 -0.000174 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 3 xyz: 1(+) wall time: 276.3 date: Tue Jan 27 11:08:55 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 276.4 + Time prior to 1st pass: 276.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343139765 -5.19D+01 4.86D-05 3.12D-06 276.9 + 4.95D-05 3.11D-06 + d= 0,ls=0.0,diis 2 -31.9343157501 -1.77D-06 1.47D-05 7.42D-07 277.4 + 1.38D-05 7.53D-07 + d= 0,ls=0.0,diis 3 -31.9343164964 -7.46D-07 5.20D-06 1.19D-08 277.9 + 3.55D-06 1.06D-08 + d= 0,ls=0.0,diis 4 -31.9343165089 -1.25D-08 2.85D-06 1.36D-09 278.4 + 6.31D-07 7.82D-10 + d= 0,ls=0.0,diis 5 -31.9343165110 -2.05D-09 1.12D-06 1.26D-10 278.9 + 2.09D-07 7.37D-11 + + + Total DFT energy = -31.934316510977 + One electron energy = -78.905343976691 + Coulomb energy = 35.363145593967 + Exchange-Corr. energy = -8.394105119710 + Nuclear repulsion energy = 20.001986991457 + + Numeric. integr. density = 15.000000938619 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000001 -0.000005 -0.000003 + 2 h -2.588101 0.306035 0.914478 -0.000005 0.000006 0.000003 + 3 h -1.525052 -6.014611 -1.184251 0.003410 -0.000460 0.000069 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 3 xyz: 1(-) wall time: 280.1 date: Tue Jan 27 11:08:59 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 280.2 + Time prior to 1st pass: 280.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343143788 -5.19D+01 4.80D-05 3.04D-06 280.8 + 4.88D-05 3.04D-06 + d= 0,ls=0.0,diis 2 -31.9343161187 -1.74D-06 1.49D-05 7.24D-07 281.2 + 1.40D-05 7.35D-07 + d= 0,ls=0.0,diis 3 -31.9343168506 -7.32D-07 5.12D-06 1.14D-08 281.7 + 3.47D-06 1.01D-08 + d= 0,ls=0.0,diis 4 -31.9343168626 -1.20D-08 2.81D-06 1.32D-09 282.2 + 6.16D-07 7.57D-10 + d= 0,ls=0.0,diis 5 -31.9343168646 -2.00D-09 1.10D-06 1.21D-10 282.7 + 2.00D-07 7.08D-11 + + + Total DFT energy = -31.934316864624 + One electron energy = -78.890098901327 + Coulomb energy = 35.355890974015 + Exchange-Corr. energy = -8.391252446897 + Nuclear repulsion energy = 19.991143509585 + + Numeric. integr. density = 15.000000859681 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000002 -0.000007 -0.000002 + 2 h -2.588101 0.306035 0.914478 -0.000002 -0.000007 -0.000000 + 3 h -1.545052 -6.014611 -1.184251 -0.003304 0.000440 -0.000074 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 3 xyz: 2(+) wall time: 284.0 date: Tue Jan 27 11:09:02 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 284.0 + Time prior to 1st pass: 284.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343325912 -5.19D+01 7.59D-05 2.64D-07 284.6 + 7.31D-05 2.70D-07 + d= 0,ls=0.0,diis 2 -31.9343327510 -1.60D-07 4.94D-06 1.30D-08 285.1 + 4.69D-06 1.34D-08 + d= 0,ls=0.0,diis 3 -31.9343327603 -9.28D-09 2.60D-06 3.06D-09 285.6 + 1.60D-06 2.84D-09 + + + Total DFT energy = -31.934332760272 + One electron energy = -78.902429132152 + Coulomb energy = 35.361811558709 + Exchange-Corr. energy = -8.392543942363 + Nuclear repulsion energy = 19.998828755533 + + Numeric. integr. density = 15.000000891937 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000002 -0.000005 -0.000002 + 2 h -2.588101 0.306035 0.914478 -0.000004 -0.000002 0.000001 + 3 h -1.535052 -6.004611 -1.184251 -0.000452 0.000141 0.000012 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 3 xyz: 2(-) wall time: 286.8 date: Tue Jan 27 11:09:05 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 286.9 + Time prior to 1st pass: 286.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343326407 -5.19D+01 7.62D-05 2.62D-07 287.5 + 7.35D-05 2.67D-07 + d= 0,ls=0.0,diis 2 -31.9343327991 -1.58D-07 4.81D-06 1.22D-08 287.9 + 4.56D-06 1.26D-08 + d= 0,ls=0.0,diis 3 -31.9343328077 -8.57D-09 2.56D-06 2.92D-09 288.4 + 1.59D-06 2.71D-09 + + + Total DFT energy = -31.934332807710 + One electron energy = -78.892957848949 + Coulomb energy = 35.357199469634 + Exchange-Corr. energy = -8.392797272441 + Nuclear repulsion energy = 19.994222844045 + + Numeric. integr. density = 15.000000908125 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000001 -0.000007 -0.000002 + 2 h -2.588101 0.306035 0.914478 -0.000003 0.000001 0.000003 + 3 h -1.535052 -6.024611 -1.184251 0.000434 -0.000130 -0.000020 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 3 xyz: 3(+) wall time: 289.7 date: Tue Jan 27 11:09:08 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 289.8 + Time prior to 1st pass: 289.8 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343332752 -5.19D+01 4.19D-05 2.19D-07 290.3 + 3.27D-05 2.21D-07 + d= 0,ls=0.0,diis 2 -31.9343333936 -1.18D-07 1.96D-06 2.88D-09 290.8 + 2.11D-06 3.12D-09 + d= 0,ls=0.0,diis 3 -31.9343333959 -2.32D-09 8.62D-07 7.53D-10 291.3 + 7.36D-07 7.56D-10 + + + Total DFT energy = -31.934333395905 + One electron energy = -78.899480806586 + Coulomb energy = 35.360346716414 + Exchange-Corr. energy = -8.392705387676 + Nuclear repulsion energy = 19.997506081943 + + Numeric. integr. density = 15.000000742565 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000001 -0.000006 -0.000002 + 2 h -2.588101 0.306035 0.914478 -0.000004 -0.000001 0.000001 + 3 h -1.535052 -6.014611 -1.174251 0.000055 0.000018 0.000008 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 3 xyz: 3(-) wall time: 292.5 date: Tue Jan 27 11:09:11 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 292.6 + Time prior to 1st pass: 292.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343332885 -5.19D+01 4.20D-05 2.20D-07 293.2 + 3.28D-05 2.22D-07 + d= 0,ls=0.0,diis 2 -31.9343334078 -1.19D-07 2.01D-06 3.27D-09 293.6 + 2.17D-06 3.50D-09 + d= 0,ls=0.0,diis 3 -31.9343334104 -2.60D-09 8.76D-07 8.58D-10 294.1 + 7.48D-07 8.61D-10 + + + Total DFT energy = -31.934333410396 + One electron energy = -78.895883022675 + Coulomb energy = 35.358654796694 + Exchange-Corr. energy = -8.392636048310 + Nuclear repulsion energy = 19.995530863894 + + Numeric. integr. density = 15.000001057193 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000002 -0.000006 -0.000003 + 2 h -2.588101 0.306035 0.914478 -0.000003 -0.000001 0.000002 + 3 h -1.535052 -6.014611 -1.194251 -0.000077 -0.000014 -0.000017 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 4 xyz: 1(+) wall time: 295.4 date: Tue Jan 27 11:09:14 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 295.5 + Time prior to 1st pass: 295.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343315680 -5.19D+01 4.54D-05 4.07D-07 296.0 + 2.79D-05 3.80D-07 + d= 0,ls=0.0,diis 2 -31.9343318451 -2.77D-07 2.57D-05 1.02D-07 296.5 + 6.98D-06 7.80D-08 + d= 0,ls=0.0,diis 3 -31.9343319108 -6.57D-08 1.65D-05 4.67D-08 297.0 + 2.80D-06 2.92D-08 + d= 0,ls=0.0,diis 4 -31.9343319826 -7.18D-08 4.78D-06 2.85D-09 297.5 + 6.53D-07 9.67D-10 + d= 0,ls=0.0,diis 5 -31.9343319884 -5.86D-09 8.84D-07 6.98D-11 298.0 + 9.66D-08 1.31D-11 + + + Total DFT energy = -31.934331988440 + One electron energy = -78.890485641146 + Coulomb energy = 35.355508259919 + Exchange-Corr. energy = -8.392501004857 + Nuclear repulsion energy = 19.993146397645 + + Numeric. integr. density = 15.000001060468 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 -0.000077 0.000018 0.000018 + 2 h -2.588101 0.306035 0.914478 -0.000063 0.000029 -0.000014 + 3 h -1.535052 -6.014611 -1.184251 0.000002 -0.000002 -0.000005 + 4 h 2.560503 -0.400294 1.018468 0.000298 0.000043 -0.000052 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 4 xyz: 1(-) wall time: 299.3 date: Tue Jan 27 11:09:18 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 299.3 + Time prior to 1st pass: 299.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343314988 -5.19D+01 4.56D-05 4.08D-07 299.9 + 2.80D-05 3.81D-07 + d= 0,ls=0.0,diis 2 -31.9343317769 -2.78D-07 2.60D-05 1.02D-07 300.4 + 6.97D-06 7.76D-08 + d= 0,ls=0.0,diis 3 -31.9343318420 -6.51D-08 1.67D-05 4.71D-08 300.9 + 2.81D-06 2.91D-08 + d= 0,ls=0.0,diis 4 -31.9343319148 -7.27D-08 4.81D-06 2.91D-09 301.3 + 6.60D-07 9.77D-10 + d= 0,ls=0.0,diis 5 -31.9343319207 -5.97D-09 8.83D-07 7.02D-11 301.8 + 9.67D-08 1.33D-11 + + + Total DFT energy = -31.934331920730 + One electron energy = -78.904935584297 + Coulomb energy = 35.363520006608 + Exchange-Corr. energy = -8.392849064619 + Nuclear repulsion energy = 19.999932721578 + + Numeric. integr. density = 15.000000757295 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000080 -0.000030 -0.000024 + 2 h -2.588101 0.306035 0.914478 0.000056 -0.000030 0.000017 + 3 h -1.535052 -6.014611 -1.184251 -0.000001 0.000003 -0.000003 + 4 h 2.540503 -0.400294 1.018468 -0.000307 -0.000046 0.000058 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 4 xyz: 2(+) wall time: 303.1 date: Tue Jan 27 11:09:22 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 303.2 + Time prior to 1st pass: 303.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343318615 -5.19D+01 4.52D-05 3.93D-07 303.7 + 2.60D-05 3.22D-07 + d= 0,ls=0.0,diis 2 -31.9343321444 -2.83D-07 3.34D-05 1.08D-07 304.2 + 7.60D-06 7.54D-08 + d= 0,ls=0.0,diis 3 -31.9343322076 -6.32D-08 1.94D-05 5.31D-08 304.7 + 3.35D-06 3.53D-08 + d= 0,ls=0.0,diis 4 -31.9343322916 -8.40D-08 3.73D-06 2.99D-09 305.2 + 8.78D-07 2.01D-09 + d= 0,ls=0.0,diis 5 -31.9343322963 -4.67D-09 3.78D-07 4.13D-11 305.7 + 1.54D-07 3.24D-11 + + + Total DFT energy = -31.934332296277 + One electron energy = -78.900752008883 + Coulomb energy = 35.361025454628 + Exchange-Corr. energy = -8.392782242233 + Nuclear repulsion energy = 19.998176500211 + + Numeric. integr. density = 15.000001218925 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000051 -0.000079 -0.000024 + 2 h -2.588101 0.306035 0.914478 -0.000010 0.000022 -0.000012 + 3 h -1.535052 -6.014611 -1.184251 0.000003 -0.000003 -0.000006 + 4 h 2.550503 -0.390294 1.018468 0.000041 0.000237 -0.000037 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 4 xyz: 2(-) wall time: 306.9 date: Tue Jan 27 11:09:25 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 307.0 + Time prior to 1st pass: 307.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343318140 -5.19D+01 4.50D-05 3.92D-07 307.5 + 2.59D-05 3.22D-07 + d= 0,ls=0.0,diis 2 -31.9343320961 -2.82D-07 3.34D-05 1.08D-07 308.0 + 7.61D-06 7.55D-08 + d= 0,ls=0.0,diis 3 -31.9343321591 -6.30D-08 1.93D-05 5.30D-08 308.5 + 3.35D-06 3.54D-08 + d= 0,ls=0.0,diis 4 -31.9343322430 -8.39D-08 3.72D-06 2.95D-09 309.0 + 8.74D-07 1.98D-09 + d= 0,ls=0.0,diis 5 -31.9343322476 -4.60D-09 3.81D-07 4.12D-11 309.5 + 1.55D-07 3.27D-11 + + + Total DFT energy = -31.934332247605 + One electron energy = -78.894659721262 + Coulomb energy = 35.357997511324 + Exchange-Corr. energy = -8.392568017159 + Nuclear repulsion energy = 19.994897979492 + + Numeric. integr. density = 15.000000559635 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 -0.000047 0.000067 0.000018 + 2 h -2.588101 0.306035 0.914478 0.000002 -0.000023 0.000015 + 3 h -1.535052 -6.014611 -1.184251 -0.000002 0.000004 -0.000002 + 4 h 2.550503 -0.410294 1.018468 -0.000048 -0.000240 0.000042 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 4 xyz: 3(+) wall time: 310.8 date: Tue Jan 27 11:09:29 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 310.8 + Time prior to 1st pass: 310.8 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343322039 -5.19D+01 5.00D-05 2.93D-07 311.4 + 2.37D-05 2.70D-07 + d= 0,ls=0.0,diis 2 -31.9343324312 -2.27D-07 3.39D-05 1.05D-07 311.9 + 8.18D-06 6.51D-08 + d= 0,ls=0.0,diis 3 -31.9343324993 -6.81D-08 2.03D-05 4.85D-08 312.4 + 3.75D-06 3.02D-08 + d= 0,ls=0.0,diis 4 -31.9343325767 -7.75D-08 3.27D-06 2.50D-09 312.9 + 6.63D-07 1.71D-09 + d= 0,ls=0.0,diis 5 -31.9343325808 -4.03D-09 4.43D-07 3.29D-11 313.4 + 1.30D-07 2.52D-11 + + + Total DFT energy = -31.934332580765 + One electron energy = -78.895014710617 + Coulomb energy = 35.358144816902 + Exchange-Corr. energy = -8.392581416063 + Nuclear repulsion energy = 19.995118729014 + + Numeric. integr. density = 15.000000993540 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000034 -0.000017 -0.000061 + 2 h -2.588101 0.306035 0.914478 0.000004 -0.000016 0.000020 + 3 h -1.535052 -6.014611 -1.184251 0.000001 -0.000001 -0.000004 + 4 h 2.550503 -0.400294 1.028468 -0.000058 -0.000041 0.000174 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 4 xyz: 3(-) wall time: 314.6 date: Tue Jan 27 11:09:33 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 314.7 + Time prior to 1st pass: 314.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343322597 -5.19D+01 5.00D-05 2.93D-07 315.3 + 2.37D-05 2.70D-07 + d= 0,ls=0.0,diis 2 -31.9343324874 -2.28D-07 3.41D-05 1.04D-07 315.8 + 8.18D-06 6.46D-08 + d= 0,ls=0.0,diis 3 -31.9343325545 -6.70D-08 2.04D-05 4.89D-08 316.3 + 3.75D-06 3.03D-08 + d= 0,ls=0.0,diis 4 -31.9343326326 -7.81D-08 3.28D-06 2.52D-09 316.7 + 6.64D-07 1.72D-09 + d= 0,ls=0.0,diis 5 -31.9343326367 -4.06D-09 4.49D-07 3.26D-11 317.2 + 1.30D-07 2.48D-11 + + + Total DFT energy = -31.934332636662 + One electron energy = -78.900380217359 + Coulomb energy = 35.360868913448 + Exchange-Corr. energy = -8.392768046300 + Nuclear repulsion energy = 19.997946713549 + + Numeric. integr. density = 15.000000821738 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 -0.000030 0.000004 0.000056 + 2 h -2.588101 0.306035 0.914478 -0.000011 0.000015 -0.000017 + 3 h -1.535052 -6.014611 -1.184251 -0.000000 0.000002 -0.000004 + 4 h 2.550503 -0.400294 1.008468 0.000053 0.000039 -0.000169 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 5 xyz: 1(+) wall time: 318.5 date: Tue Jan 27 11:09:37 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 318.6 + Time prior to 1st pass: 318.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343327252 -5.19D+01 4.10D-05 1.86D-07 319.1 + 1.47D-05 1.80D-07 + d= 0,ls=0.0,diis 2 -31.9343328463 -1.21D-07 1.92D-05 6.45D-08 319.6 + 5.00D-06 4.68D-08 + d= 0,ls=0.0,diis 3 -31.9343329110 -6.47D-08 9.56D-06 1.65D-08 320.1 + 2.15D-06 1.05D-08 + d= 0,ls=0.0,diis 4 -31.9343329367 -2.57D-08 3.35D-06 1.27D-09 320.6 + 5.00D-07 4.93D-10 + d= 0,ls=0.0,diis 5 -31.9343329392 -2.42D-09 5.03D-07 4.91D-11 321.1 + 1.11D-07 2.37D-11 + + + Total DFT energy = -31.934332939154 + One electron energy = -78.883806567736 + Coulomb energy = 35.352626914748 + Exchange-Corr. energy = -8.392460705625 + Nuclear repulsion energy = 19.989307419459 + + Numeric. integr. density = 15.000000750867 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 -0.000030 -0.000014 0.000033 + 2 h -2.588101 0.306035 0.914478 -0.000007 -0.000005 0.000007 + 3 h -1.535052 -6.014611 -1.184251 -0.000000 0.000001 -0.000004 + 4 h 2.550503 -0.400294 1.018468 -0.000056 -0.000036 0.000042 + 5 li 3.992495 1.852125 -1.284648 0.000104 0.000060 -0.000087 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 5 xyz: 1(-) wall time: 322.3 date: Tue Jan 27 11:09:41 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 322.4 + Time prior to 1st pass: 322.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343327541 -5.19D+01 4.10D-05 1.86D-07 323.0 + 1.47D-05 1.80D-07 + d= 0,ls=0.0,diis 2 -31.9343328758 -1.22D-07 1.91D-05 6.42D-08 323.4 + 4.99D-06 4.67D-08 + d= 0,ls=0.0,diis 3 -31.9343329401 -6.43D-08 9.57D-06 1.65D-08 323.9 + 2.15D-06 1.04D-08 + d= 0,ls=0.0,diis 4 -31.9343329658 -2.57D-08 3.36D-06 1.27D-09 324.5 + 5.01D-07 4.93D-10 + d= 0,ls=0.0,diis 5 -31.9343329682 -2.41D-09 4.96D-07 4.88D-11 325.0 + 1.11D-07 2.38D-11 + + + Total DFT energy = -31.934332968190 + One electron energy = -78.911615826013 + Coulomb energy = 35.366400366391 + Exchange-Corr. energy = -8.392889261097 + Nuclear repulsion energy = 20.003771752529 + + Numeric. integr. density = 15.000001048976 + + Total iterative time = 2.6s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000033 0.000003 -0.000038 + 2 h -2.588101 0.306035 0.914478 -0.000000 0.000004 -0.000004 + 3 h -1.535052 -6.014611 -1.184251 0.000001 0.000000 -0.000004 + 4 h 2.550503 -0.400294 1.018468 0.000050 0.000033 -0.000037 + 5 li 3.972495 1.852125 -1.284648 -0.000102 -0.000057 0.000093 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 5 xyz: 2(+) wall time: 326.2 date: Tue Jan 27 11:09:45 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 326.3 + Time prior to 1st pass: 326.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343326595 -5.19D+01 3.17D-05 2.14D-07 326.8 + 2.19D-05 2.21D-07 + d= 0,ls=0.0,diis 2 -31.9343327815 -1.22D-07 1.84D-05 7.50D-08 327.3 + 6.09D-06 6.46D-08 + d= 0,ls=0.0,diis 3 -31.9343328476 -6.60D-08 1.00D-05 1.90D-08 327.8 + 2.39D-06 1.45D-08 + d= 0,ls=0.0,diis 4 -31.9343328732 -2.56D-08 3.27D-06 1.78D-09 328.3 + 5.44D-07 8.50D-10 + d= 0,ls=0.0,diis 5 -31.9343328763 -3.10D-09 3.75D-07 2.31D-11 328.8 + 9.64D-08 1.59D-11 + + + Total DFT energy = -31.934332876300 + One electron energy = -78.890810849791 + Coulomb energy = 35.356111206791 + Exchange-Corr. energy = -8.392533564284 + Nuclear repulsion energy = 19.992900330985 + + Numeric. integr. density = 15.000000677085 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000005 -0.000000 -0.000010 + 2 h -2.588101 0.306035 0.914478 0.000003 -0.000005 0.000015 + 3 h -1.535052 -6.014611 -1.184251 0.000001 0.000001 -0.000004 + 4 h 2.550503 -0.400294 1.018468 -0.000055 -0.000105 0.000080 + 5 li 3.982495 1.862125 -1.284648 0.000059 0.000109 -0.000075 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 5 xyz: 2(-) wall time: 330.1 date: Tue Jan 27 11:09:49 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 330.1 + Time prior to 1st pass: 330.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343327652 -5.19D+01 3.18D-05 2.15D-07 330.7 + 2.20D-05 2.21D-07 + d= 0,ls=0.0,diis 2 -31.9343328877 -1.22D-07 1.85D-05 7.50D-08 331.2 + 6.09D-06 6.45D-08 + d= 0,ls=0.0,diis 3 -31.9343329535 -6.58D-08 1.02D-05 1.91D-08 331.7 + 2.39D-06 1.45D-08 + d= 0,ls=0.0,diis 4 -31.9343329793 -2.58D-08 3.31D-06 1.84D-09 332.2 + 5.50D-07 8.74D-10 + d= 0,ls=0.0,diis 5 -31.9343329825 -3.21D-09 3.72D-07 2.31D-11 332.6 + 9.58D-08 1.59D-11 + + + Total DFT energy = -31.934332982483 + One electron energy = -78.904592408905 + Coulomb energy = 35.362907559004 + Exchange-Corr. energy = -8.392816340564 + Nuclear repulsion energy = 20.000168207981 + + Numeric. integr. density = 15.000001130219 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 -0.000003 -0.000011 0.000005 + 2 h -2.588101 0.306035 0.914478 -0.000010 0.000004 -0.000011 + 3 h -1.535052 -6.014611 -1.184251 -0.000000 0.000000 -0.000004 + 4 h 2.550503 -0.400294 1.018468 0.000050 0.000102 -0.000075 + 5 li 3.982495 1.842125 -1.284648 -0.000058 -0.000107 0.000081 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 5 xyz: 3(+) wall time: 333.9 date: Tue Jan 27 11:09:52 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 334.0 + Time prior to 1st pass: 334.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343326088 -5.19D+01 4.77D-05 2.31D-07 334.5 + 2.11D-05 2.43D-07 + d= 0,ls=0.0,diis 2 -31.9343327258 -1.17D-07 2.55D-05 9.65D-08 335.0 + 6.91D-06 7.18D-08 + d= 0,ls=0.0,diis 3 -31.9343328072 -8.14D-08 1.52D-05 2.74D-08 335.5 + 2.87D-06 1.84D-08 + d= 0,ls=0.0,diis 4 -31.9343328485 -4.14D-08 3.71D-06 2.49D-09 336.0 + 6.93D-07 1.33D-09 + d= 0,ls=0.0,diis 5 -31.9343328529 -4.41D-09 4.49D-07 3.37D-11 336.5 + 1.18D-07 2.67D-11 + + + Total DFT energy = -31.934332852950 + One electron energy = -78.906233256468 + Coulomb energy = 35.363774554717 + Exchange-Corr. energy = -8.392873314301 + Nuclear repulsion energy = 20.000999163102 + + Numeric. integr. density = 15.000000991243 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000044 -0.000013 -0.000030 + 2 h -2.588101 0.306035 0.914478 -0.000008 0.000013 0.000011 + 3 h -1.535052 -6.014611 -1.184251 0.000001 0.000000 -0.000004 + 4 h 2.550503 -0.400294 1.018468 0.000052 0.000076 -0.000092 + 5 li 3.982495 1.852125 -1.274648 -0.000090 -0.000077 0.000131 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 5 xyz: 3(-) wall time: 337.8 date: Tue Jan 27 11:09:56 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 337.8 + Time prior to 1st pass: 337.8 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343325592 -5.19D+01 4.77D-05 2.31D-07 338.4 + 2.11D-05 2.42D-07 + d= 0,ls=0.0,diis 2 -31.9343326758 -1.17D-07 2.53D-05 9.65D-08 338.9 + 6.90D-06 7.18D-08 + d= 0,ls=0.0,diis 3 -31.9343327575 -8.17D-08 1.50D-05 2.73D-08 339.3 + 2.87D-06 1.84D-08 + d= 0,ls=0.0,diis 4 -31.9343327986 -4.11D-08 3.65D-06 2.43D-09 339.9 + 6.89D-07 1.31D-09 + d= 0,ls=0.0,diis 5 -31.9343328029 -4.30D-09 4.56D-07 3.40D-11 340.3 + 1.17D-07 2.68D-11 + + + Total DFT energy = -31.934332802915 + One electron energy = -78.889174895997 + Coulomb energy = 35.355246790654 + Exchange-Corr. energy = -8.392476865126 + Nuclear repulsion energy = 19.992072167554 + + Numeric. integr. density = 15.000000825227 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 -0.000041 0.000001 0.000025 + 2 h -2.588101 0.306035 0.914478 0.000001 -0.000014 -0.000008 + 3 h -1.535052 -6.014611 -1.184251 -0.000000 0.000001 -0.000004 + 4 h 2.550503 -0.400294 1.018468 -0.000056 -0.000078 0.000097 + 5 li 3.982495 1.852125 -1.294648 0.000090 0.000079 -0.000125 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 6 xyz: 1(+) wall time: 341.6 date: Tue Jan 27 11:10:00 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 341.7 + Time prior to 1st pass: 341.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343318347 -5.19D+01 5.94D-05 6.69D-07 342.2 + 4.76D-05 6.46D-07 + d= 0,ls=0.0,diis 2 -31.9343322288 -3.94D-07 3.21D-05 1.62D-07 342.7 + 9.55D-06 1.34D-07 + d= 0,ls=0.0,diis 3 -31.9343323243 -9.55D-08 2.14D-05 8.22D-08 343.2 + 3.87D-06 5.21D-08 + d= 0,ls=0.0,diis 4 -31.9343324515 -1.27D-07 5.63D-06 3.73D-09 343.7 + 8.24D-07 1.10D-09 + d= 0,ls=0.0,diis 5 -31.9343324592 -7.78D-09 1.06D-06 1.18D-10 344.1 + 2.43D-07 2.50D-11 + + + Total DFT energy = -31.934332459234 + One electron energy = -78.899408577813 + Coulomb energy = 35.360386170526 + Exchange-Corr. energy = -8.392714215517 + Nuclear repulsion energy = 19.997404163570 + + Numeric. integr. density = 15.000000842924 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000016 -0.000017 -0.000009 + 2 h -2.588101 0.306035 0.914478 -0.000085 0.000053 0.000014 + 3 h -1.535052 -6.014611 -1.184251 -0.000006 -0.000021 -0.000012 + 4 h 2.550503 -0.400294 1.018468 -0.000110 -0.000056 -0.000018 + 5 li 3.982495 1.852125 -1.284648 -0.000010 -0.000018 0.000003 + 6 li -0.316043 -2.396780 0.195530 0.000200 0.000025 0.000018 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 6 xyz: 1(-) wall time: 345.4 date: Tue Jan 27 11:10:04 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 345.5 + Time prior to 1st pass: 345.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343318964 -5.19D+01 5.94D-05 6.68D-07 346.0 + 4.76D-05 6.45D-07 + d= 0,ls=0.0,diis 2 -31.9343322900 -3.94D-07 3.21D-05 1.62D-07 346.5 + 9.54D-06 1.34D-07 + d= 0,ls=0.0,diis 3 -31.9343323853 -9.52D-08 2.14D-05 8.23D-08 347.0 + 3.87D-06 5.21D-08 + d= 0,ls=0.0,diis 4 -31.9343325125 -1.27D-07 5.62D-06 3.72D-09 347.5 + 8.23D-07 1.10D-09 + d= 0,ls=0.0,diis 5 -31.9343325203 -7.75D-09 1.06D-06 1.18D-10 347.9 + 2.44D-07 2.52D-11 + + + Total DFT energy = -31.934332520274 + One electron energy = -78.895987388908 + Coulomb energy = 35.358629222446 + Exchange-Corr. energy = -8.392635679534 + Nuclear repulsion energy = 19.995661325722 + + Numeric. integr. density = 15.000000960474 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 -0.000013 0.000005 0.000005 + 2 h -2.588101 0.306035 0.914478 0.000078 -0.000055 -0.000011 + 3 h -1.535052 -6.014611 -1.184251 0.000007 0.000022 0.000004 + 4 h 2.550503 -0.400294 1.018468 0.000102 0.000050 0.000024 + 5 li 3.982495 1.852125 -1.284648 0.000012 0.000020 0.000001 + 6 li -0.336043 -2.396780 0.195530 -0.000192 -0.000012 -0.000018 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 6 xyz: 2(+) wall time: 349.2 date: Tue Jan 27 11:10:08 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 349.3 + Time prior to 1st pass: 349.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343307619 -5.19D+01 7.61D-05 8.52D-07 349.9 + 6.00D-05 9.46D-07 + d= 0,ls=0.0,diis 2 -31.9343314414 -6.80D-07 2.19D-05 1.88D-07 350.3 + 1.18D-05 1.66D-07 + d= 0,ls=0.0,diis 3 -31.9343315943 -1.53D-07 1.55D-05 6.75D-08 350.8 + 4.83D-06 5.26D-08 + d= 0,ls=0.0,diis 4 -31.9343316884 -9.41D-08 6.13D-06 3.00D-09 351.3 + 9.20D-07 1.47D-09 + d= 0,ls=0.0,diis 5 -31.9343316933 -4.88D-09 1.25D-06 3.48D-10 351.8 + 2.89D-07 2.06D-10 + + + Total DFT energy = -31.934331693267 + One electron energy = -78.910311088646 + Coulomb energy = 35.365986396126 + Exchange-Corr. energy = -8.392970411221 + Nuclear repulsion energy = 20.002963410475 + + Numeric. integr. density = 15.000000479907 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 -0.000010 -0.000081 -0.000055 + 2 h -2.588101 0.306035 0.914478 0.000036 -0.000105 -0.000025 + 3 h -1.535052 -6.014611 -1.184251 0.000003 -0.000037 -0.000016 + 4 h 2.550503 -0.400294 1.018468 -0.000040 -0.000080 -0.000020 + 5 li 3.982495 1.852125 -1.284648 -0.000009 -0.000001 0.000007 + 6 li -0.326043 -2.386780 0.195530 0.000022 0.000353 0.000119 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 6 xyz: 2(-) wall time: 353.1 date: Tue Jan 27 11:10:12 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 353.1 + Time prior to 1st pass: 353.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343308389 -5.19D+01 7.59D-05 8.52D-07 353.7 + 5.99D-05 9.47D-07 + d= 0,ls=0.0,diis 2 -31.9343315161 -6.77D-07 2.19D-05 1.89D-07 354.2 + 1.18D-05 1.66D-07 + d= 0,ls=0.0,diis 3 -31.9343316691 -1.53D-07 1.55D-05 6.80D-08 354.7 + 4.85D-06 5.30D-08 + d= 0,ls=0.0,diis 4 -31.9343317639 -9.48D-08 6.13D-06 3.05D-09 355.1 + 9.20D-07 1.50D-09 + d= 0,ls=0.0,diis 5 -31.9343317688 -4.95D-09 1.25D-06 3.52D-10 355.6 + 2.88D-07 2.09D-10 + + + Total DFT energy = -31.934331768819 + One electron energy = -78.885156685672 + Coulomb energy = 35.353063632655 + Exchange-Corr. energy = -8.392380774867 + Nuclear repulsion energy = 19.990142059065 + + Numeric. integr. density = 15.000001302542 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000013 0.000069 0.000050 + 2 h -2.588101 0.306035 0.914478 -0.000041 0.000103 0.000027 + 3 h -1.535052 -6.014611 -1.184251 -0.000002 0.000039 0.000009 + 4 h 2.550503 -0.400294 1.018468 0.000034 0.000076 0.000026 + 5 li 3.982495 1.852125 -1.284648 0.000011 0.000004 -0.000002 + 6 li -0.326043 -2.406780 0.195530 -0.000016 -0.000343 -0.000119 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 6 xyz: 3(+) wall time: 356.9 date: Tue Jan 27 11:10:15 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 357.0 + Time prior to 1st pass: 357.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343323171 -5.19D+01 6.24D-05 4.52D-07 357.5 + 4.34D-05 5.09D-07 + d= 0,ls=0.0,diis 2 -31.9343326660 -3.49D-07 4.09D-05 1.12D-07 358.0 + 9.85D-06 6.82D-08 + d= 0,ls=0.0,diis 3 -31.9343326754 -9.36D-09 2.63D-05 9.71D-08 358.5 + 4.78D-06 5.75D-08 + d= 0,ls=0.0,diis 4 -31.9343328374 -1.62D-07 2.73D-06 1.51D-09 359.0 + 5.29D-07 1.09D-09 + d= 0,ls=0.0,diis 5 -31.9343328397 -2.26D-09 4.36D-07 4.55D-11 359.5 + 1.40D-07 3.92D-11 + + + Total DFT energy = -31.934332839706 + One electron energy = -78.898702557593 + Coulomb energy = 35.360123246266 + Exchange-Corr. energy = -8.392754308929 + Nuclear repulsion energy = 19.997000780549 + + Numeric. integr. density = 15.000001012791 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 -0.000009 -0.000086 -0.000008 + 2 h -2.588101 0.306035 0.914478 0.000003 -0.000014 -0.000043 + 3 h -1.535052 -6.014611 -1.184251 0.000001 -0.000013 -0.000011 + 4 h 2.550503 -0.400294 1.018468 -0.000015 -0.000015 -0.000042 + 5 li 3.982495 1.852125 -1.284648 0.000009 0.000007 0.000000 + 6 li -0.326043 -2.396780 0.205530 0.000021 0.000124 0.000114 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 6 xyz: 3(-) wall time: 360.7 date: Tue Jan 27 11:10:19 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 360.8 + Time prior to 1st pass: 360.8 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324229 -5.19D+01 6.27D-05 4.52D-07 361.3 + 4.35D-05 5.10D-07 + d= 0,ls=0.0,diis 2 -31.9343327697 -3.47D-07 4.11D-05 1.14D-07 361.8 + 9.86D-06 6.93D-08 + d= 0,ls=0.0,diis 3 -31.9343327801 -1.04D-08 2.64D-05 9.84D-08 362.3 + 4.77D-06 5.83D-08 + d= 0,ls=0.0,diis 4 -31.9343329442 -1.64D-07 2.76D-06 1.52D-09 362.8 + 5.35D-07 1.11D-09 + d= 0,ls=0.0,diis 5 -31.9343329465 -2.29D-09 4.28D-07 4.64D-11 363.3 + 1.43D-07 4.02D-11 + + + Total DFT energy = -31.934332946517 + One electron energy = -78.896660337263 + Coulomb energy = 35.358873973497 + Exchange-Corr. energy = -8.392593885053 + Nuclear repulsion energy = 19.996047302302 + + Numeric. integr. density = 15.000000787611 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000012 0.000074 0.000004 + 2 h -2.588101 0.306035 0.914478 -0.000010 0.000013 0.000046 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000014 0.000003 + 4 h 2.550503 -0.400294 1.018468 0.000009 0.000011 0.000048 + 5 li 3.982495 1.852125 -1.284648 -0.000008 -0.000004 0.000004 + 6 li -0.326043 -2.396780 0.185530 -0.000015 -0.000114 -0.000115 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 7 xyz: 1(+) wall time: 364.5 date: Tue Jan 27 11:10:23 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 364.6 + Time prior to 1st pass: 364.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343329304 -5.19D+01 4.35D-05 1.52D-07 365.2 + 1.35D-05 1.42D-07 + d= 0,ls=0.0,diis 2 -31.9343330533 -1.23D-07 2.07D-05 4.08D-08 365.6 + 3.77D-06 2.73D-08 + d= 0,ls=0.0,diis 3 -31.9343330881 -3.48D-08 1.02D-05 1.55D-08 366.1 + 1.97D-06 8.89D-09 + d= 0,ls=0.0,diis 4 -31.9343331141 -2.61D-08 3.05D-06 1.19D-09 366.6 + 5.26D-07 5.87D-10 + d= 0,ls=0.0,diis 5 -31.9343331162 -2.08D-09 4.50D-07 3.90D-11 367.1 + 1.03D-07 1.99D-11 + + + Total DFT energy = -31.934333116215 + One electron energy = -78.908890967585 + Coulomb energy = 35.365056850816 + Exchange-Corr. energy = -8.392835595956 + Nuclear repulsion energy = 20.002336596510 + + Numeric. integr. density = 15.000000982327 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 -0.000023 0.000012 -0.000039 + 2 h -2.588101 0.306035 0.914478 -0.000036 0.000010 -0.000013 + 3 h -1.535052 -6.014611 -1.184251 0.000002 0.000000 -0.000004 + 4 h 2.550503 -0.400294 1.018468 -0.000007 0.000002 0.000001 + 5 li 3.982495 1.852125 -1.284648 -0.000004 0.000004 -0.000001 + 6 li -0.326043 -2.396780 0.195530 0.000001 0.000015 -0.000007 + 7 li -3.256660 2.848536 -1.431339 0.000068 -0.000044 0.000067 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 7 xyz: 1(-) wall time: 368.4 date: Tue Jan 27 11:10:27 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 368.4 + Time prior to 1st pass: 368.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343329569 -5.19D+01 4.35D-05 1.52D-07 369.0 + 1.35D-05 1.42D-07 + d= 0,ls=0.0,diis 2 -31.9343330795 -1.23D-07 2.08D-05 4.11D-08 369.5 + 3.78D-06 2.75D-08 + d= 0,ls=0.0,diis 3 -31.9343331147 -3.51D-08 1.02D-05 1.56D-08 370.0 + 1.97D-06 8.92D-09 + d= 0,ls=0.0,diis 4 -31.9343331407 -2.61D-08 3.04D-06 1.18D-09 370.4 + 5.24D-07 5.84D-10 + d= 0,ls=0.0,diis 5 -31.9343331428 -2.08D-09 4.54D-07 3.94D-11 370.9 + 1.03D-07 2.00D-11 + + + Total DFT energy = -31.934333142811 + One electron energy = -78.886517299687 + Coulomb energy = 35.353963210421 + Exchange-Corr. energy = -8.392514024220 + Nuclear repulsion energy = 19.990734970676 + + Numeric. integr. density = 15.000000824808 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000026 -0.000023 0.000034 + 2 h -2.588101 0.306035 0.914478 0.000029 -0.000012 0.000017 + 3 h -1.535052 -6.014611 -1.184251 -0.000001 0.000001 -0.000004 + 4 h 2.550503 -0.400294 1.018468 0.000001 -0.000005 0.000005 + 5 li 3.982495 1.852125 -1.284648 0.000005 -0.000001 0.000006 + 6 li -0.326043 -2.396780 0.195530 0.000006 -0.000005 0.000006 + 7 li -3.276660 2.848536 -1.431339 -0.000067 0.000044 -0.000060 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 7 xyz: 2(+) wall time: 372.2 date: Tue Jan 27 11:10:31 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 372.3 + Time prior to 1st pass: 372.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343325057 -5.19D+01 2.86D-05 2.43D-07 372.8 + 2.23D-05 2.53D-07 + d= 0,ls=0.0,diis 2 -31.9343326274 -1.22D-07 1.67D-05 9.42D-08 373.3 + 6.71D-06 8.07D-08 + d= 0,ls=0.0,diis 3 -31.9343327166 -8.92D-08 9.52D-06 1.94D-08 373.8 + 2.45D-06 1.49D-08 + d= 0,ls=0.0,diis 4 -31.9343327423 -2.57D-08 3.37D-06 1.75D-09 374.3 + 4.93D-07 7.08D-10 + d= 0,ls=0.0,diis 5 -31.9343327456 -3.23D-09 4.80D-07 2.81D-11 374.8 + 1.03D-07 1.62D-11 + + + Total DFT energy = -31.934332745575 + One electron energy = -78.887369889707 + Coulomb energy = 35.354407766899 + Exchange-Corr. energy = -8.392482531640 + Nuclear repulsion energy = 19.991111908872 + + Numeric. integr. density = 15.000000642279 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000006 -0.000004 0.000000 + 2 h -2.588101 0.306035 0.914478 0.000026 -0.000121 0.000087 + 3 h -1.535052 -6.014611 -1.184251 0.000001 0.000000 -0.000004 + 4 h 2.550503 -0.400294 1.018468 -0.000010 -0.000005 0.000017 + 5 li 3.982495 1.852125 -1.284648 -0.000001 -0.000002 -0.000008 + 6 li -0.326043 -2.396780 0.195530 0.000022 -0.000005 0.000008 + 7 li -3.266660 2.858536 -1.431339 -0.000044 0.000136 -0.000097 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 7 xyz: 2(-) wall time: 376.0 date: Tue Jan 27 11:10:35 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 376.1 + Time prior to 1st pass: 376.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343325829 -5.19D+01 2.88D-05 2.43D-07 376.6 + 2.23D-05 2.54D-07 + d= 0,ls=0.0,diis 2 -31.9343327051 -1.22D-07 1.69D-05 9.44D-08 377.1 + 6.71D-06 8.09D-08 + d= 0,ls=0.0,diis 3 -31.9343327944 -8.93D-08 9.67D-06 1.95D-08 377.6 + 2.45D-06 1.49D-08 + d= 0,ls=0.0,diis 4 -31.9343328202 -2.58D-08 3.42D-06 1.81D-09 378.1 + 5.02D-07 7.33D-10 + d= 0,ls=0.0,diis 5 -31.9343328236 -3.34D-09 4.81D-07 2.79D-11 378.6 + 1.03D-07 1.63D-11 + + + Total DFT energy = -31.934332823553 + One electron energy = -78.908045478266 + Coulomb energy = 35.364617272944 + Exchange-Corr. energy = -8.392867681029 + Nuclear repulsion energy = 20.001963062798 + + Numeric. integr. density = 15.000001157363 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 -0.000003 -0.000007 -0.000005 + 2 h -2.588101 0.306035 0.914478 -0.000034 0.000121 -0.000086 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000001 -0.000004 + 4 h 2.550503 -0.400294 1.018468 0.000004 0.000002 -0.000011 + 5 li 3.982495 1.852125 -1.284648 0.000002 0.000005 0.000012 + 6 li -0.326043 -2.396780 0.195530 -0.000016 0.000015 -0.000008 + 7 li -3.266660 2.838536 -1.431339 0.000045 -0.000138 0.000106 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 7 xyz: 3(+) wall time: 379.8 date: Tue Jan 27 11:10:38 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 379.9 + Time prior to 1st pass: 379.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343325591 -5.19D+01 4.74D-05 2.37D-07 380.5 + 2.15D-05 2.48D-07 + d= 0,ls=0.0,diis 2 -31.9343326750 -1.16D-07 2.59D-05 1.01D-07 380.9 + 7.00D-06 7.50D-08 + d= 0,ls=0.0,diis 3 -31.9343327615 -8.65D-08 1.53D-05 2.79D-08 381.4 + 2.90D-06 1.87D-08 + d= 0,ls=0.0,diis 4 -31.9343328037 -4.22D-08 3.77D-06 2.57D-09 381.9 + 7.05D-07 1.37D-09 + d= 0,ls=0.0,diis 5 -31.9343328082 -4.56D-09 4.42D-07 3.44D-11 382.4 + 1.19D-07 2.69D-11 + + + Total DFT energy = -31.934332808230 + One electron energy = -78.906742383730 + Coulomb energy = 35.364026835854 + Exchange-Corr. energy = -8.392880928772 + Nuclear repulsion energy = 20.001263668418 + + Numeric. integr. density = 15.000000996348 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 -0.000042 -0.000000 -0.000033 + 2 h -2.588101 0.306035 0.914478 -0.000033 0.000090 -0.000096 + 3 h -1.535052 -6.014611 -1.184251 0.000002 0.000000 -0.000004 + 4 h 2.550503 -0.400294 1.018468 0.000005 0.000011 0.000013 + 5 li 3.982495 1.852125 -1.284648 0.000002 -0.000009 -0.000012 + 6 li -0.326043 -2.396780 0.195530 0.000003 0.000010 -0.000003 + 7 li -3.266660 2.848536 -1.421339 0.000064 -0.000102 0.000139 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 7 xyz: 3(-) wall time: 383.7 date: Tue Jan 27 11:10:42 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 383.7 + Time prior to 1st pass: 383.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343325365 -5.19D+01 4.74D-05 2.36D-07 384.3 + 2.15D-05 2.48D-07 + d= 0,ls=0.0,diis 2 -31.9343326520 -1.16D-07 2.58D-05 1.01D-07 384.8 + 7.00D-06 7.49D-08 + d= 0,ls=0.0,diis 3 -31.9343327388 -8.67D-08 1.52D-05 2.78D-08 385.3 + 2.89D-06 1.87D-08 + d= 0,ls=0.0,diis 4 -31.9343327807 -4.20D-08 3.71D-06 2.51D-09 385.8 + 7.01D-07 1.35D-09 + d= 0,ls=0.0,diis 5 -31.9343327852 -4.44D-09 4.48D-07 3.46D-11 386.2 + 1.18D-07 2.70D-11 + + + Total DFT energy = -31.934332785165 + One electron energy = -78.888667898245 + Coulomb energy = 35.354995585604 + Exchange-Corr. energy = -8.392469306908 + Nuclear repulsion energy = 19.991808834385 + + Numeric. integr. density = 15.000000820808 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000044 -0.000011 0.000028 + 2 h -2.588101 0.306035 0.914478 0.000025 -0.000089 0.000099 + 3 h -1.535052 -6.014611 -1.184251 -0.000001 0.000001 -0.000004 + 4 h 2.550503 -0.400294 1.018468 -0.000010 -0.000014 -0.000007 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000012 0.000017 + 6 li -0.326043 -2.396780 0.195530 0.000003 -0.000000 0.000002 + 7 li -3.266660 2.848536 -1.441339 -0.000062 0.000101 -0.000130 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 8 xyz: 1(+) wall time: 387.5 date: Tue Jan 27 11:10:46 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 387.6 + Time prior to 1st pass: 387.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343144685 -5.19D+01 4.06D-05 2.93D-06 388.1 + 4.11D-05 2.92D-06 + d= 0,ls=0.0,diis 2 -31.9343161444 -1.68D-06 1.47D-05 7.00D-07 388.6 + 1.38D-05 7.11D-07 + d= 0,ls=0.0,diis 3 -31.9343168539 -7.10D-07 5.27D-06 1.11D-08 389.1 + 3.46D-06 9.79D-09 + d= 0,ls=0.0,diis 4 -31.9343168655 -1.16D-08 2.86D-06 1.39D-09 389.6 + 6.12D-07 7.96D-10 + d= 0,ls=0.0,diis 5 -31.9343168677 -2.16D-09 1.05D-06 1.05D-10 390.1 + 1.89D-07 6.08D-11 + + + Total DFT energy = -31.934316867672 + One electron energy = -78.891596192548 + Coulomb energy = 35.356615302957 + Exchange-Corr. energy = -8.391266158943 + Nuclear repulsion energy = 19.991930180861 + + Numeric. integr. density = 15.000000865700 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000001 -0.000007 -0.000002 + 2 h -2.588101 0.306035 0.914478 -0.000002 -0.000004 0.000001 + 3 h -1.535052 -6.014611 -1.184251 -0.003297 0.000465 -0.000064 + 4 h 2.550503 -0.400294 1.018468 -0.000006 -0.000008 0.000001 + 5 li 3.982495 1.852125 -1.284648 0.000002 0.000001 0.000001 + 6 li -0.326043 -2.396780 0.195530 -0.000001 -0.000006 -0.000004 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000003 + 8 h -0.074232 -6.213898 -1.155376 0.003304 -0.000442 0.000063 + + atom: 8 xyz: 1(-) wall time: 391.4 date: Tue Jan 27 11:10:50 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 391.4 + Time prior to 1st pass: 391.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343140685 -5.19D+01 4.10D-05 3.00D-06 392.0 + 4.15D-05 2.99D-06 + d= 0,ls=0.0,diis 2 -31.9343157771 -1.71D-06 1.46D-05 7.18D-07 392.5 + 1.37D-05 7.29D-07 + d= 0,ls=0.0,diis 3 -31.9343165012 -7.24D-07 5.34D-06 1.16D-08 393.0 + 3.55D-06 1.02D-08 + d= 0,ls=0.0,diis 4 -31.9343165133 -1.21D-08 2.90D-06 1.43D-09 393.4 + 6.26D-07 8.21D-10 + d= 0,ls=0.0,diis 5 -31.9343165155 -2.21D-09 1.07D-06 1.10D-10 393.9 + 1.98D-07 6.36D-11 + + + Total DFT energy = -31.934316515507 + One electron energy = -78.903844642437 + Coulomb energy = 35.362420607197 + Exchange-Corr. energy = -8.394091555558 + Nuclear repulsion energy = 20.001199075291 + + Numeric. integr. density = 15.000000932641 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000002 -0.000005 -0.000003 + 2 h -2.588101 0.306035 0.914478 -0.000005 0.000003 0.000002 + 3 h -1.535052 -6.014611 -1.184251 0.003403 -0.000484 0.000059 + 4 h 2.550503 -0.400294 1.018468 0.000001 0.000004 0.000005 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000002 0.000003 + 6 li -0.326043 -2.396780 0.195530 0.000007 0.000016 0.000003 + 7 li -3.266660 2.848536 -1.431339 0.000001 0.000000 0.000004 + 8 h -0.094232 -6.213898 -1.155376 -0.003409 0.000464 -0.000074 + + atom: 8 xyz: 2(+) wall time: 395.2 date: Tue Jan 27 11:10:54 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 395.3 + Time prior to 1st pass: 395.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343325218 -5.19D+01 8.08D-05 3.84D-07 395.8 + 7.84D-05 3.92D-07 + d= 0,ls=0.0,diis 2 -31.9343327475 -2.26D-07 4.99D-06 3.71D-08 396.3 + 4.84D-06 3.73D-08 + d= 0,ls=0.0,diis 3 -31.9343327793 -3.18D-08 1.65D-06 3.46D-09 396.8 + 1.40D-06 3.44D-09 + d= 0,ls=0.0,diis 4 -31.9343327830 -3.71D-09 9.20D-07 7.90D-11 397.3 + 2.74D-07 4.98D-11 + + + Total DFT energy = -31.934332783045 + One electron energy = -78.904340362015 + Coulomb energy = 35.362718376678 + Exchange-Corr. energy = -8.392921475536 + Nuclear repulsion energy = 20.000210677829 + + Numeric. integr. density = 15.000000902989 Total iterative time = 2.0s @@ -6266,2437 +17044,373 @@ task dft frequencies numerical -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F - Saving state for dft with suffix hess - ./metagga_dat.movecs + DFT ENERGY GRADIENTS + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000002 -0.000006 -0.000003 + 2 h -2.588101 0.306035 0.914478 -0.000002 -0.000004 -0.000000 + 3 h -1.535052 -6.014611 -1.184251 0.000429 -0.000088 -0.000006 + 4 h 2.550503 -0.400294 1.018468 -0.000002 -0.000002 0.000003 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000001 0.000003 + 6 li -0.326043 -2.396780 0.195530 0.000016 -0.000036 -0.000013 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000001 0.000003 + 8 h -0.084232 -6.203898 -1.155376 -0.000444 0.000134 0.000013 + + atom: 8 xyz: 2(-) wall time: 398.5 date: Tue Jan 27 11:10:57 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 398.6 + Time prior to 1st pass: 398.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343325174 -5.19D+01 8.04D-05 3.90D-07 399.2 + 7.81D-05 3.98D-07 + d= 0,ls=0.0,diis 2 -31.9343327465 -2.29D-07 4.98D-06 3.87D-08 399.7 + 4.83D-06 3.89D-08 + d= 0,ls=0.0,diis 3 -31.9343327798 -3.33D-08 1.64D-06 3.51D-09 400.2 + 1.40D-06 3.48D-09 + d= 0,ls=0.0,diis 4 -31.9343327836 -3.77D-09 9.04D-07 7.93D-11 400.7 + 2.73D-07 4.99D-11 + + + Total DFT energy = -31.934332783601 + One electron energy = -78.891049328302 + Coulomb energy = 35.356293102141 + Exchange-Corr. energy = -8.392418793720 + Nuclear repulsion energy = 19.992842236280 + + Numeric. integr. density = 15.000000897062 + + Total iterative time = 2.0s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000001 -0.000006 -0.000002 + 2 h -2.588101 0.306035 0.914478 -0.000005 0.000002 0.000003 + 3 h -1.535052 -6.014611 -1.184251 -0.000448 0.000098 -0.000002 + 4 h 2.550503 -0.400294 1.018468 -0.000004 -0.000002 0.000003 + 5 li 3.982495 1.852125 -1.284648 0.000001 0.000002 0.000002 + 6 li -0.326043 -2.396780 0.195530 -0.000010 0.000045 0.000012 + 7 li -3.266660 2.848536 -1.431339 0.000001 -0.000000 0.000004 + 8 h -0.084232 -6.223898 -1.155376 0.000463 -0.000139 -0.000020 + + atom: 8 xyz: 3(+) wall time: 402.0 date: Tue Jan 27 11:11:00 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 402.0 + Time prior to 1st pass: 402.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343332748 -5.19D+01 4.14D-05 2.13D-07 402.6 + 3.20D-05 2.15D-07 + d= 0,ls=0.0,diis 2 -31.9343333899 -1.15D-07 1.78D-06 1.66D-09 403.1 + 1.94D-06 1.99D-09 + d= 0,ls=0.0,diis 3 -31.9343333914 -1.48D-09 8.41D-07 4.48D-10 403.6 + 7.16D-07 4.41D-10 + + + Total DFT energy = -31.934333391401 + One electron energy = -78.899212909959 + Coulomb energy = 35.360232049776 + Exchange-Corr. energy = -8.392658505228 + Nuclear repulsion energy = 19.997305974010 + + Numeric. integr. density = 15.000000741094 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000002 -0.000006 -0.000002 + 2 h -2.588101 0.306035 0.914478 -0.000003 -0.000003 0.000001 + 3 h -1.535052 -6.014611 -1.184251 -0.000086 0.000003 -0.000010 + 4 h 2.550503 -0.400294 1.018468 -0.000002 -0.000002 0.000003 + 5 li 3.982495 1.852125 -1.284648 0.000001 0.000002 0.000003 + 6 li -0.326043 -2.396780 0.195530 0.000008 -0.000010 -0.000008 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000004 + 8 h -0.084232 -6.213898 -1.145376 0.000081 0.000016 0.000009 + + atom: 8 xyz: 3(-) wall time: 404.8 date: Tue Jan 27 11:11:03 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 404.9 + Time prior to 1st pass: 404.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343332997 -5.19D+01 4.16D-05 2.13D-07 405.5 + 3.22D-05 2.15D-07 + d= 0,ls=0.0,diis 2 -31.9343334149 -1.15D-07 1.78D-06 1.69D-09 405.9 + 1.96D-06 2.00D-09 + d= 0,ls=0.0,diis 3 -31.9343334164 -1.51D-09 8.38D-07 4.34D-10 406.4 + 7.21D-07 4.32D-10 + + + Total DFT energy = -31.934333416431 + One electron energy = -78.896151098532 + Coulomb energy = 35.358769925317 + Exchange-Corr. energy = -8.392683145434 + Nuclear repulsion energy = 19.995730902218 + + Numeric. integr. density = 15.000001058696 + + Total iterative time = 1.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000001 -0.000006 -0.000003 + 2 h -2.588101 0.306035 0.914478 -0.000004 0.000001 0.000002 + 3 h -1.535052 -6.014611 -1.184251 0.000064 0.000001 0.000001 + 4 h 2.550503 -0.400294 1.018468 -0.000003 -0.000001 0.000003 + 5 li 3.982495 1.852125 -1.284648 0.000001 0.000001 0.000002 + 6 li -0.326043 -2.396780 0.195530 -0.000002 0.000020 0.000007 + 7 li -3.266660 2.848536 -1.431339 0.000001 -0.000000 0.000004 + 8 h -0.084232 -6.213898 -1.165376 -0.000058 -0.000016 -0.000016 + - initial hessian - - zero matrix - - - atom: 1 xyz: 1(+) wall time: 180.8 date: Fri Apr 8 13:03:05 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 181.0 - Time prior to 1st pass: 181.0 - - - Total DFT energy = -31.934164889487 - One electron energy = -78.891438298608 - Coulomb energy = 35.357157980662 - Exchange-Corr. energy = -8.392493665317 - Nuclear repulsion energy = 19.992609093776 - - Numeric. integr. density = 14.999995106290 - - Total iterative time = 3.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.028948 -1.783275 2.706570 0.000221 -0.000004 0.000011 - 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 1 xyz: 1(-) wall time: 187.6 date: Fri Apr 8 13:03:12 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 187.8 - Time prior to 1st pass: 187.8 - - - Total DFT energy = -31.934164899114 - One electron energy = -78.891653351531 - Coulomb energy = 35.357263916788 - Exchange-Corr. energy = -8.392497826318 - Nuclear repulsion energy = 19.992722361947 - - Numeric. integr. density = 14.999995100886 - - Total iterative time = 3.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.008948 -1.783275 2.706570 -0.000220 -0.000004 0.000009 - 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 1 xyz: 2(+) wall time: 194.5 date: Fri Apr 8 13:03:19 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 194.6 - Time prior to 1st pass: 194.6 - - - Total DFT energy = -31.934165055834 - One electron energy = -78.902178833879 - Coulomb energy = 35.362445881718 - Exchange-Corr. energy = -8.392700640907 - Nuclear repulsion energy = 19.998268537234 - - Numeric. integr. density = 14.999994838305 - - Total iterative time = 3.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.773275 2.706570 0.000001 0.000187 -0.000089 - 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 1 xyz: 2(-) wall time: 201.3 date: Fri Apr 8 13:03:26 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 201.5 - Time prior to 1st pass: 201.5 - - - Total DFT energy = -31.934165017427 - One electron energy = -78.880902200725 - Coulomb energy = 35.351969192132 - Exchange-Corr. energy = -8.392289923602 - Nuclear repulsion energy = 19.987057914768 - - Numeric. integr. density = 14.999995382217 - - Total iterative time = 4.4s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.793275 2.706570 0.000000 -0.000195 0.000111 - 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 1 xyz: 3(+) wall time: 209.7 date: Fri Apr 8 13:03:34 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 209.9 - Time prior to 1st pass: 209.9 - - - Total DFT energy = -31.934164984166 - One electron energy = -78.874520675636 - Coulomb energy = 35.348672907900 - Exchange-Corr. energy = -8.392153186525 - Nuclear repulsion energy = 19.983835970095 - - Numeric. integr. density = 14.999994565392 - - Total iterative time = 4.9s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.716570 0.000001 -0.000103 0.000194 - 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 1 xyz: 3(-) wall time: 218.1 date: Fri Apr 8 13:03:42 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 218.3 - Time prior to 1st pass: 218.3 - - - Total DFT energy = -31.934165155647 - One electron energy = -78.908570371716 - Coulomb energy = 35.365748247986 - Exchange-Corr. energy = -8.392837350082 - Nuclear repulsion energy = 20.001494318165 - - Numeric. integr. density = 14.999995677071 - - Total iterative time = 4.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.696570 -0.000000 0.000094 -0.000171 - 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 2 xyz: 1(+) wall time: 225.2 date: Fri Apr 8 13:03:49 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 225.4 - Time prior to 1st pass: 225.4 - - - Total DFT energy = -31.934164567620 - One electron energy = -78.899227911804 - Coulomb energy = 35.361444733035 - Exchange-Corr. energy = -8.392679763054 - Nuclear repulsion energy = 19.996298374203 - - Numeric. integr. density = 14.999995430807 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000092 0.000018 -0.000015 - 2 h -2.584347 0.045749 0.994550 0.000285 0.000044 0.000052 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 2 xyz: 1(-) wall time: 231.6 date: Fri Apr 8 13:03:56 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 231.8 - Time prior to 1st pass: 231.8 - - - Total DFT energy = -31.934164529337 - One electron energy = -78.883865178105 - Coulomb energy = 35.352975821883 - Exchange-Corr. energy = -8.392310282554 - Nuclear repulsion energy = 19.989035109438 - - Numeric. integr. density = 14.999994803180 - - Total iterative time = 4.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000092 -0.000026 0.000037 - 2 h -2.604347 0.045749 0.994550 -0.000288 -0.000051 -0.000052 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 2 xyz: 2(+) wall time: 239.5 date: Fri Apr 8 13:04:04 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 239.7 - Time prior to 1st pass: 239.7 - - - Total DFT energy = -31.934164783390 - One electron energy = -78.889646817396 - Coulomb energy = 35.356378082459 - Exchange-Corr. energy = -8.392434630472 - Nuclear repulsion energy = 19.991538582019 - - Numeric. integr. density = 14.999995169364 - - Total iterative time = 3.9s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000046 -0.000065 0.000032 - 2 h -2.594347 0.055749 0.994550 0.000045 0.000243 0.000046 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 2 xyz: 2(-) wall time: 246.8 date: Fri Apr 8 13:04:11 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 247.0 - Time prior to 1st pass: 247.0 - - - Total DFT energy = -31.934164718444 - One electron energy = -78.893445498261 - Coulomb energy = 35.358043354174 - Exchange-Corr. energy = -8.392556237450 - Nuclear repulsion energy = 19.993793663093 - - Numeric. integr. density = 14.999995043427 - - Total iterative time = 4.3s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000046 0.000055 -0.000009 - 2 h -2.594347 0.035749 0.994550 -0.000049 -0.000250 -0.000048 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 2 xyz: 3(+) wall time: 254.1 date: Fri Apr 8 13:04:18 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 254.2 - Time prior to 1st pass: 254.2 - - - Total DFT energy = -31.934165112119 - One electron energy = -78.888894667363 - Coulomb energy = 35.355846770320 - Exchange-Corr. energy = -8.392403708521 - Nuclear repulsion energy = 19.991286493445 - - Numeric. integr. density = 14.999995606774 - - Total iterative time = 3.9s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000036 0.000004 -0.000049 - 2 h -2.594347 0.045749 1.004550 0.000050 0.000042 0.000174 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 2 xyz: 3(-) wall time: 261.1 date: Fri Apr 8 13:04:25 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 261.2 - Time prior to 1st pass: 261.2 - - - Total DFT energy = -31.934165101301 - One electron energy = -78.894179182448 - Coulomb energy = 35.358564426954 - Exchange-Corr. energy = -8.392586319576 - Nuclear repulsion energy = 19.994035973770 - - Numeric. integr. density = 14.999994642052 - - Total iterative time = 4.1s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000036 -0.000014 0.000072 - 2 h -2.594347 0.045749 0.984550 -0.000055 -0.000051 -0.000175 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 3 xyz: 1(+) wall time: 268.5 date: Fri Apr 8 13:04:33 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 268.7 - Time prior to 1st pass: 268.7 - - - Total DFT energy = -31.934165978144 - One electron energy = -78.891528048676 - Coulomb energy = 35.357197844750 - Exchange-Corr. energy = -8.392477526409 - Nuclear repulsion energy = 19.992641752191 - - Numeric. integr. density = 14.999995108979 - - Total iterative time = 2.3s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000001 -0.000005 0.000012 - 2 h -2.594347 0.045749 0.994550 -0.000002 -0.000006 -0.000000 - 3 h -0.045571 5.922488 -1.947428 0.000002 -0.000015 -0.000034 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 3 xyz: 1(-) wall time: 274.0 date: Fri Apr 8 13:04:38 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 274.2 - Time prior to 1st pass: 274.2 - - - Total DFT energy = -31.934165976097 - One electron energy = -78.891508915496 - Coulomb energy = 35.357193363948 - Exchange-Corr. energy = -8.392500655288 - Nuclear repulsion energy = 19.992650230739 - - Numeric. integr. density = 14.999995106578 - - Total iterative time = 2.2s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000005 0.000012 - 2 h -2.594347 0.045749 0.994550 -0.000003 -0.000001 -0.000001 - 3 h -0.065571 5.922488 -1.947428 -0.000002 0.000004 0.000011 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 3 xyz: 2(+) wall time: 279.2 date: Fri Apr 8 13:04:43 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 279.3 - Time prior to 1st pass: 279.3 - - - Total DFT energy = -31.934163544843 - One electron energy = -78.888254469061 - Coulomb energy = 35.355592804498 - Exchange-Corr. energy = -8.392944399583 - Nuclear repulsion energy = 19.991442519304 - - Numeric. integr. density = 14.999995033873 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000006 0.000011 - 2 h -2.594347 0.045749 0.994550 -0.000004 -0.000010 0.000002 - 3 h -0.055571 5.932488 -1.947428 -0.000009 0.000483 0.001096 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 3 xyz: 2(-) wall time: 285.6 date: Fri Apr 8 13:04:50 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 285.8 - Time prior to 1st pass: 285.8 - - - Total DFT energy = -31.934163459524 - One electron energy = -78.894818119067 - Coulomb energy = 35.358818899500 - Exchange-Corr. energy = -8.392038628925 - Nuclear repulsion energy = 19.993874388968 - - Numeric. integr. density = 14.999995197884 - - Total iterative time = 3.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000003 0.000012 - 2 h -2.594347 0.045749 0.994550 -0.000001 0.000003 -0.000003 - 3 h -0.055571 5.912488 -1.947428 0.000009 -0.000503 -0.001096 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 3 xyz: 3(+) wall time: 292.2 date: Fri Apr 8 13:04:56 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 292.4 - Time prior to 1st pass: 292.4 - - - Total DFT energy = -31.934150658495 - One electron energy = -78.899869361048 - Coulomb energy = 35.361188159843 - Exchange-Corr. energy = -8.393868580306 - Nuclear repulsion energy = 19.998399123015 - - Numeric. integr. density = 14.999994788017 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000006 0.000011 - 2 h -2.594347 0.045749 0.994550 -0.000006 -0.000011 0.000003 - 3 h -0.055571 5.922488 -1.937428 -0.000022 0.001124 0.003063 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 3 xyz: 3(-) wall time: 298.6 date: Fri Apr 8 13:05:03 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 298.8 - Time prior to 1st pass: 298.8 - - - Total DFT energy = -31.934150995764 - One electron energy = -78.883246631494 - Coulomb energy = 35.353242746375 - Exchange-Corr. energy = -8.391127295009 - Nuclear repulsion energy = 19.986980184364 - - Numeric. integr. density = 14.999995492492 - - Total iterative time = 3.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000004 0.000012 - 2 h -2.594347 0.045749 0.994550 0.000001 0.000003 -0.000004 - 3 h -0.055571 5.922488 -1.957428 0.000021 -0.001078 -0.002979 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 4 xyz: 1(+) wall time: 305.3 date: Fri Apr 8 13:05:10 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 305.5 - Time prior to 1st pass: 305.5 - - - Total DFT energy = -31.934164520772 - One electron energy = -78.883904365730 - Coulomb energy = 35.352993177929 - Exchange-Corr. energy = -8.392311634830 - Nuclear repulsion energy = 19.989058301859 - - Numeric. integr. density = 14.999994801676 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000090 -0.000027 0.000037 - 2 h -2.594347 0.045749 0.994550 -0.000062 -0.000022 -0.000013 - 3 h -0.055571 5.922488 -1.947428 -0.000000 0.000000 0.000003 - 4 h 2.604897 0.097501 0.994082 0.000290 -0.000051 -0.000053 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 4 xyz: 1(-) wall time: 312.1 date: Fri Apr 8 13:05:16 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 312.3 - Time prior to 1st pass: 312.3 - - - Total DFT energy = -31.934164557903 - One electron energy = -78.899189260760 - Coulomb energy = 35.361427729092 - Exchange-Corr. energy = -8.392678451252 - Nuclear repulsion energy = 19.996275425016 - - Numeric. integr. density = 14.999995432435 - - Total iterative time = 3.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000092 0.000018 -0.000014 - 2 h -2.594347 0.045749 0.994550 0.000057 0.000015 0.000012 - 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000002 -0.000003 - 4 h 2.584897 0.097501 0.994082 -0.000287 0.000043 0.000052 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 4 xyz: 2(+) wall time: 318.8 date: Fri Apr 8 13:05:23 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 319.0 - Time prior to 1st pass: 319.0 - - - Total DFT energy = -31.934164795921 - One electron energy = -78.889493205457 - Coulomb energy = 35.356293172944 - Exchange-Corr. energy = -8.392430944528 - Nuclear repulsion energy = 19.991466181121 - - Numeric. integr. density = 14.999995162878 - - Total iterative time = 3.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000046 -0.000067 0.000033 - 2 h -2.594347 0.045749 0.994550 0.000014 0.000018 0.000017 - 3 h -0.055571 5.922488 -1.947428 0.000002 -0.000009 -0.000011 - 4 h 2.594897 0.107501 0.994082 -0.000044 0.000241 0.000044 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 4 xyz: 2(-) wall time: 325.5 date: Fri Apr 8 13:05:30 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 325.7 - Time prior to 1st pass: 325.7 - - - Total DFT energy = -31.934164724152 - One electron energy = -78.893598585493 - Coulomb energy = 35.358127925773 - Exchange-Corr. energy = -8.392559882922 - Nuclear repulsion energy = 19.993865818490 - - Numeric. integr. density = 14.999995049840 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000047 0.000057 -0.000010 - 2 h -2.594347 0.045749 0.994550 -0.000019 -0.000025 -0.000018 - 3 h -0.055571 5.922488 -1.947428 -0.000003 0.000006 0.000011 - 4 h 2.594897 0.087501 0.994082 0.000048 -0.000249 -0.000047 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 4 xyz: 3(+) wall time: 332.1 date: Fri Apr 8 13:05:36 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 332.2 - Time prior to 1st pass: 332.2 - - - Total DFT energy = -31.934165115388 - One electron energy = -78.888896053682 - Coulomb energy = 35.355847549765 - Exchange-Corr. energy = -8.392403736277 - Nuclear repulsion energy = 19.991287124806 - - Numeric. integr. density = 14.999995607602 - - Total iterative time = 3.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000037 0.000005 -0.000049 - 2 h -2.594347 0.045749 0.994550 0.000010 0.000013 0.000017 - 3 h -0.055571 5.922488 -1.947428 -0.000001 0.000002 0.000006 - 4 h 2.594897 0.097501 1.004082 -0.000051 0.000040 0.000174 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 4 xyz: 3(-) wall time: 338.8 date: Fri Apr 8 13:05:43 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 339.0 - Time prior to 1st pass: 339.0 - - - Total DFT energy = -31.934165097845 - One electron energy = -78.894177800657 - Coulomb energy = 35.358563650235 - Exchange-Corr. energy = -8.392586292095 - Nuclear repulsion energy = 19.994035344672 - - Numeric. integr. density = 14.999994641103 - - Total iterative time = 3.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000035 -0.000014 0.000072 - 2 h -2.594347 0.045749 0.994550 -0.000015 -0.000020 -0.000018 - 3 h -0.055571 5.922488 -1.947428 0.000000 -0.000004 -0.000006 - 4 h 2.594897 0.097501 0.984082 0.000056 -0.000050 -0.000176 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 5 xyz: 1(+) wall time: 345.4 date: Fri Apr 8 13:05:50 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 345.5 - Time prior to 1st pass: 345.5 - - - Total DFT energy = -31.934165579990 - One electron energy = -78.878789261191 - Coulomb energy = 35.350886172830 - Exchange-Corr. energy = -8.392300540528 - Nuclear repulsion energy = 19.986038048899 - - Numeric. integr. density = 14.999995501158 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000028 0.000009 0.000046 - 2 h -2.594347 0.045749 0.994550 -0.000006 0.000000 0.000004 - 3 h -0.055571 5.922488 -1.947428 0.000000 -0.000001 0.000002 - 4 h 2.594897 0.097501 0.994082 -0.000039 0.000021 0.000027 - 5 li 3.691324 -2.300289 -1.347195 0.000083 -0.000053 -0.000077 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 5 xyz: 1(-) wall time: 351.8 date: Fri Apr 8 13:05:56 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 352.0 - Time prior to 1st pass: 352.0 - - - Total DFT energy = -31.934165556472 - One electron energy = -78.904304120082 - Coulomb energy = 35.363534415789 - Exchange-Corr. energy = -8.392689741644 - Nuclear repulsion energy = 19.999293889465 - - Numeric. integr. density = 14.999994716561 - - Total iterative time = 3.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000029 -0.000019 -0.000023 - 2 h -2.594347 0.045749 0.994550 0.000001 -0.000008 -0.000004 - 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000002 -0.000001 - 4 h 2.594897 0.097501 0.994082 0.000043 -0.000029 -0.000029 - 5 li 3.671324 -2.300289 -1.347195 -0.000085 0.000056 0.000079 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 5 xyz: 2(+) wall time: 358.6 date: Fri Apr 8 13:06:03 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 358.7 - Time prior to 1st pass: 358.7 - - - Total DFT energy = -31.934165404307 - One electron energy = -78.900132372389 - Coulomb energy = 35.361422468900 - Exchange-Corr. energy = -8.392647849181 - Nuclear repulsion energy = 19.997192348362 - - Numeric. integr. density = 14.999995106852 - - Total iterative time = 3.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000002 -0.000002 0.000014 - 2 h -2.594347 0.045749 0.994550 -0.000009 -0.000006 -0.000015 - 3 h -0.055571 5.922488 -1.947428 -0.000000 0.000001 0.000004 - 4 h 2.594897 0.097501 0.994082 0.000045 -0.000115 -0.000084 - 5 li 3.681324 -2.290289 -1.347195 -0.000056 0.000122 0.000091 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 5 xyz: 2(-) wall time: 365.1 date: Fri Apr 8 13:06:09 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 365.3 - Time prior to 1st pass: 365.3 - - - Total DFT energy = -31.934165383349 - One electron energy = -78.882952727926 - Coulomb energy = 35.352994286088 - Exchange-Corr. energy = -8.392342447625 - Nuclear repulsion energy = 19.988135506115 - - Numeric. integr. density = 14.999995116916 - - Total iterative time = 3.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000001 -0.000008 0.000009 - 2 h -2.594347 0.045749 0.994550 0.000004 -0.000002 0.000014 - 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000003 -0.000004 - 4 h 2.594897 0.097501 0.994082 -0.000040 0.000106 0.000081 - 5 li 3.681324 -2.310289 -1.347195 0.000053 -0.000119 -0.000088 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 5 xyz: 3(+) wall time: 371.7 date: Fri Apr 8 13:06:16 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 371.9 - Time prior to 1st pass: 371.9 - - - Total DFT energy = -31.934165353161 - One electron energy = -78.900327551305 - Coulomb energy = 35.361605542551 - Exchange-Corr. energy = -8.392695487524 - Nuclear repulsion energy = 19.997252143116 - - Numeric. integr. density = 14.999995124476 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000043 -0.000005 -0.000015 - 2 h -2.594347 0.045749 0.994550 -0.000009 -0.000019 0.000010 - 3 h -0.055571 5.922488 -1.947428 -0.000001 -0.000002 -0.000002 - 4 h 2.594897 0.097501 0.994082 0.000046 -0.000089 -0.000096 - 5 li 3.681324 -2.300289 -1.337195 -0.000079 0.000091 0.000132 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 5 xyz: 3(-) wall time: 378.1 date: Fri Apr 8 13:06:22 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 378.3 - Time prior to 1st pass: 378.3 - - - Total DFT energy = -31.934165316782 - One electron energy = -78.882759644376 - Coulomb energy = 35.352813236922 - Exchange-Corr. energy = -8.392295169468 - Nuclear repulsion energy = 19.988076260140 - - Numeric. integr. density = 14.999995120289 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000042 -0.000005 0.000038 - 2 h -2.594347 0.045749 0.994550 0.000004 0.000011 -0.000010 - 3 h -0.055571 5.922488 -1.947428 0.000001 -0.000001 0.000002 - 4 h 2.594897 0.097501 0.994082 -0.000040 0.000079 0.000094 - 5 li 3.681324 -2.300289 -1.357195 0.000076 -0.000088 -0.000130 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 6 xyz: 1(+) wall time: 384.6 date: Fri Apr 8 13:06:29 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 384.7 - Time prior to 1st pass: 384.7 - - - Total DFT energy = -31.934165024986 - One electron energy = -78.891663745861 - Coulomb energy = 35.357271332007 - Exchange-Corr. energy = -8.392498170919 - Nuclear repulsion energy = 19.992725559787 - - Numeric. integr. density = 14.999995109586 - - Total iterative time = 3.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000019 -0.000004 0.000011 - 2 h -2.594347 0.045749 0.994550 -0.000096 -0.000056 0.000017 - 3 h -0.055571 5.922488 -1.947428 -0.000004 -0.000001 0.000000 - 4 h 2.594897 0.097501 0.994082 -0.000094 0.000049 -0.000018 - 5 li 3.681324 -2.300289 -1.347195 -0.000009 0.000022 0.000002 - 6 li -0.013366 2.433125 0.175263 0.000192 0.000008 -0.000007 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 6 xyz: 1(-) wall time: 391.1 date: Fri Apr 8 13:06:35 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 391.3 - Time prior to 1st pass: 391.3 - - - Total DFT energy = -31.934165005054 - One electron energy = -78.891407805691 - Coulomb energy = 35.357140386659 - Exchange-Corr. energy = -8.392492488197 - Nuclear repulsion energy = 19.992594902176 - - Numeric. integr. density = 14.999995111926 - - Total iterative time = 3.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000018 -0.000006 0.000012 - 2 h -2.594347 0.045749 0.994550 0.000092 0.000050 -0.000018 - 3 h -0.055571 5.922488 -1.947428 0.000004 -0.000001 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000097 -0.000056 0.000017 - 5 li 3.681324 -2.300289 -1.347195 0.000007 -0.000019 -0.000001 - 6 li -0.033366 2.433125 0.175263 -0.000194 0.000011 -0.000009 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 6 xyz: 2(+) wall time: 397.8 date: Fri Apr 8 13:06:42 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 398.0 - Time prior to 1st pass: 398.0 - - - Total DFT energy = -31.934164179210 - One electron energy = -78.878734283635 - Coulomb energy = 35.350590234180 - Exchange-Corr. energy = -8.392192190776 - Nuclear repulsion energy = 19.986172061020 - - Numeric. integr. density = 14.999995261898 - - Total iterative time = 3.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000001 -0.000076 0.000067 - 2 h -2.594347 0.045749 0.994550 -0.000038 -0.000093 0.000024 - 3 h -0.055571 5.922488 -1.947428 0.000000 -0.000032 0.000007 - 4 h 2.594897 0.097501 0.994082 0.000038 -0.000091 0.000023 - 5 li 3.681324 -2.300289 -1.347195 0.000011 -0.000005 -0.000005 - 6 li -0.023366 2.443125 0.175263 -0.000002 0.000346 -0.000124 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 6 xyz: 2(-) wall time: 404.5 date: Fri Apr 8 13:06:49 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 404.7 - Time prior to 1st pass: 404.7 - - - Total DFT energy = -31.934164410235 - One electron energy = -78.904411468172 - Coulomb energy = 35.363856670832 - Exchange-Corr. energy = -8.392799283228 - Nuclear repulsion energy = 19.999189670333 - - Numeric. integr. density = 14.999994939090 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000000 0.000067 -0.000044 - 2 h -2.594347 0.045749 0.994550 0.000034 0.000086 -0.000025 - 3 h -0.055571 5.922488 -1.947428 -0.000000 0.000029 -0.000006 - 4 h 2.594897 0.097501 0.994082 -0.000034 0.000084 -0.000025 - 5 li 3.681324 -2.300289 -1.347195 -0.000013 0.000007 0.000006 - 6 li -0.023366 2.423125 0.175263 0.000000 -0.000325 0.000108 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 6 xyz: 3(+) wall time: 410.9 date: Fri Apr 8 13:06:55 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 411.1 - Time prior to 1st pass: 411.1 - - - Total DFT energy = -31.934165418904 - One electron energy = -78.892695967818 - Coulomb energy = 35.357906236800 - Exchange-Corr. energy = -8.392577201275 - Nuclear repulsion energy = 19.993201513390 - - Numeric. integr. density = 14.999994863896 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000000 0.000076 0.000004 - 2 h -2.594347 0.045749 0.994550 0.000006 0.000008 -0.000044 - 3 h -0.055571 5.922488 -1.947428 -0.000000 0.000029 -0.000022 - 4 h 2.594897 0.097501 0.994082 -0.000006 0.000008 -0.000045 - 5 li 3.681324 -2.300289 -1.347195 0.000006 -0.000005 -0.000002 - 6 li -0.023366 2.433125 0.185263 0.000000 -0.000103 0.000115 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 6 xyz: 3(-) wall time: 417.3 date: Fri Apr 8 13:07:02 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 417.5 - Time prior to 1st pass: 417.5 - - - Total DFT energy = -31.934165317068 - One electron energy = -78.890349310012 - Coulomb energy = 35.356491429797 - Exchange-Corr. energy = -8.392411926280 - Nuclear repulsion energy = 19.992104489427 - - Numeric. integr. density = 14.999995351410 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000001 -0.000085 0.000019 - 2 h -2.594347 0.045749 0.994550 -0.000011 -0.000016 0.000044 - 3 h -0.055571 5.922488 -1.947428 0.000000 -0.000031 0.000023 - 4 h 2.594897 0.097501 0.994082 0.000011 -0.000016 0.000043 - 5 li 3.681324 -2.300289 -1.347195 -0.000008 0.000007 0.000004 - 6 li -0.023366 2.433125 0.165263 -0.000002 0.000125 -0.000131 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 7 xyz: 1(+) wall time: 423.8 date: Fri Apr 8 13:07:08 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 424.0 - Time prior to 1st pass: 424.0 - - - Total DFT energy = -31.934165566386 - One electron energy = -78.904130379427 - Coulomb energy = 35.363448645996 - Exchange-Corr. energy = -8.392686545397 - Nuclear repulsion energy = 19.999202712441 - - Numeric. integr. density = 14.999994716852 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000028 -0.000019 -0.000024 - 2 h -2.594347 0.045749 0.994550 -0.000042 -0.000027 -0.000027 - 3 h -0.055571 5.922488 -1.947428 0.000000 -0.000002 -0.000001 - 4 h 2.594897 0.097501 0.994082 -0.000001 -0.000008 -0.000004 - 5 li 3.681324 -2.300289 -1.347195 -0.000005 -0.000001 -0.000002 - 6 li -0.023366 2.433125 0.175263 -0.000008 0.000001 -0.000017 - 7 li -3.623066 -2.373263 -1.346610 0.000083 0.000054 0.000077 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 7 xyz: 1(-) wall time: 430.2 date: Fri Apr 8 13:07:14 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 430.4 - Time prior to 1st pass: 430.4 - - - Total DFT energy = -31.934165591495 - One electron energy = -78.878962123599 - Coulomb energy = 35.350971499142 - Exchange-Corr. energy = -8.392303717181 - Nuclear repulsion energy = 19.986128750142 - - Numeric. integr. density = 14.999995501130 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000029 0.000010 0.000046 - 2 h -2.594347 0.045749 0.994550 0.000037 0.000020 0.000026 - 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000001 0.000002 - 4 h 2.594897 0.097501 0.994082 0.000006 0.000000 0.000003 - 5 li 3.681324 -2.300289 -1.347195 0.000003 0.000003 0.000003 - 6 li -0.023366 2.433125 0.175263 0.000006 0.000021 0.000000 - 7 li -3.643066 -2.373263 -1.346610 -0.000081 -0.000053 -0.000076 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 7 xyz: 2(+) wall time: 436.7 date: Fri Apr 8 13:07:21 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 436.9 - Time prior to 1st pass: 436.9 - - - Total DFT energy = -31.934165396251 - One electron energy = -78.900385690430 - Coulomb energy = 35.361548239383 - Exchange-Corr. energy = -8.392651765864 - Nuclear repulsion energy = 19.997323820660 - - Numeric. integr. density = 14.999995098424 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000002 -0.000002 0.000013 - 2 h -2.594347 0.045749 0.994550 -0.000044 -0.000116 -0.000084 - 3 h -0.055571 5.922488 -1.947428 -0.000000 0.000001 0.000004 - 4 h 2.594897 0.097501 0.994082 0.000009 -0.000006 -0.000015 - 5 li 3.681324 -2.300289 -1.347195 0.000002 -0.000003 0.000011 - 6 li -0.023366 2.433125 0.175263 -0.000021 0.000002 -0.000013 - 7 li -3.633066 -2.363263 -1.346610 0.000055 0.000124 0.000092 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 7 xyz: 2(-) wall time: 443.3 date: Fri Apr 8 13:07:27 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 443.5 - Time prior to 1st pass: 443.5 - - - Total DFT energy = -31.934165369797 - One electron energy = -78.882700304982 - Coulomb energy = 35.352868974664 - Exchange-Corr. energy = -8.392338553661 - Nuclear repulsion energy = 19.988004514181 - - Numeric. integr. density = 14.999995125200 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000003 -0.000008 0.000010 - 2 h -2.594347 0.045749 0.994550 0.000038 0.000107 0.000082 - 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000003 -0.000003 - 4 h 2.594897 0.097501 0.994082 -0.000004 -0.000002 0.000014 - 5 li 3.681324 -2.300289 -1.347195 -0.000004 0.000005 -0.000010 - 6 li -0.023366 2.433125 0.175263 0.000019 0.000019 -0.000003 - 7 li -3.633066 -2.383263 -1.346610 -0.000053 -0.000121 -0.000090 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 7 xyz: 3(+) wall time: 449.8 date: Fri Apr 8 13:07:34 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 449.9 - Time prior to 1st pass: 449.9 - - - Total DFT energy = -31.934165358178 - One electron energy = -78.900325472536 - Coulomb energy = 35.361604474677 - Exchange-Corr. energy = -8.392695442288 - Nuclear repulsion energy = 19.997251081968 - - Numeric. integr. density = 14.999995124967 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000042 -0.000005 -0.000015 - 2 h -2.594347 0.045749 0.994550 -0.000044 -0.000089 -0.000096 - 3 h -0.055571 5.922488 -1.947428 0.000001 -0.000002 -0.000002 - 4 h 2.594897 0.097501 0.994082 0.000009 -0.000019 0.000009 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000011 -0.000014 - 6 li -0.023366 2.433125 0.175263 -0.000002 0.000009 -0.000012 - 7 li -3.633066 -2.373263 -1.336610 0.000077 0.000093 0.000132 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 7 xyz: 3(-) wall time: 456.3 date: Fri Apr 8 13:07:40 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 456.4 - Time prior to 1st pass: 456.4 - - - Total DFT energy = -31.934165312174 - One electron energy = -78.882761725746 - Coulomb energy = 35.352814313788 - Exchange-Corr. energy = -8.392295216924 - Nuclear repulsion energy = 19.988077316708 - - Numeric. integr. density = 14.999995119800 - - Total iterative time = 3.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000043 -0.000004 0.000038 - 2 h -2.594347 0.045749 0.994550 0.000038 0.000080 0.000095 - 3 h -0.055571 5.922488 -1.947428 -0.000001 -0.000001 0.000002 - 4 h 2.594897 0.097501 0.994082 -0.000004 0.000011 -0.000010 - 5 li 3.681324 -2.300289 -1.347195 -0.000002 -0.000009 0.000016 - 6 li -0.023366 2.433125 0.175263 -0.000000 0.000013 -0.000004 - 7 li -3.633066 -2.373263 -1.356610 -0.000074 -0.000090 -0.000130 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 8 xyz: 1(+) wall time: 463.0 date: Fri Apr 8 13:07:47 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 463.2 - Time prior to 1st pass: 463.2 - - - Total DFT energy = -31.934165982182 - One electron energy = -78.891623309633 - Coulomb energy = 35.357250115518 - Exchange-Corr. energy = -8.392502179177 - Nuclear repulsion energy = 19.992709391111 - - Numeric. integr. density = 14.999995105893 - - Total iterative time = 1.9s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000002 -0.000005 0.000012 - 2 h -2.594347 0.045749 0.994550 -0.000003 -0.000005 0.000001 - 3 h -0.055571 5.922488 -1.947428 0.000002 0.000003 0.000011 - 4 h 2.594897 0.097501 0.994082 0.000002 -0.000003 -0.000002 - 5 li 3.681324 -2.300289 -1.347195 -0.000001 0.000001 0.000001 - 6 li -0.023366 2.433125 0.175263 -0.000004 0.000011 -0.000008 - 7 li -3.633066 -2.373263 -1.346610 0.000001 0.000001 0.000000 - 8 h -0.055396 6.437282 -0.576742 0.000001 -0.000004 -0.000015 - - atom: 8 xyz: 1(-) wall time: 467.7 date: Fri Apr 8 13:07:52 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 467.9 - Time prior to 1st pass: 467.9 - - - Total DFT energy = -31.934165994100 - One electron energy = -78.891413972934 - Coulomb energy = 35.357141405522 - Exchange-Corr. energy = -8.392475992033 - Nuclear repulsion energy = 19.992582565344 - - Numeric. integr. density = 14.999995108476 - - Total iterative time = 1.9s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000001 -0.000005 0.000012 - 2 h -2.594347 0.045749 0.994550 -0.000002 -0.000002 -0.000001 - 3 h -0.055571 5.922488 -1.947428 -0.000002 -0.000015 -0.000034 - 4 h 2.594897 0.097501 0.994082 0.000003 -0.000005 0.000001 - 5 li 3.681324 -2.300289 -1.347195 -0.000001 0.000001 0.000001 - 6 li -0.023366 2.433125 0.175263 0.000002 0.000010 -0.000008 - 7 li -3.633066 -2.373263 -1.346610 0.000001 0.000001 0.000000 - 8 h -0.075396 6.437282 -0.576742 0.000000 0.000015 0.000031 - - atom: 8 xyz: 2(+) wall time: 472.7 date: Fri Apr 8 13:07:57 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 472.9 - Time prior to 1st pass: 472.9 - - - Total DFT energy = -31.934163445207 - One electron energy = -78.883460117666 - Coulomb energy = 35.353309538710 - Exchange-Corr. energy = -8.391931752782 - Nuclear repulsion energy = 19.987918886532 - - Numeric. integr. density = 14.999995210101 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000002 0.000012 - 2 h -2.594347 0.045749 0.994550 -0.000002 -0.000004 0.000000 - 3 h -0.055571 5.922488 -1.947428 0.000008 -0.000462 -0.001092 - 4 h 2.594897 0.097501 0.994082 0.000002 -0.000004 -0.000000 - 5 li 3.681324 -2.300289 -1.347195 -0.000000 0.000001 0.000000 - 6 li -0.023366 2.433125 0.175263 -0.000000 -0.000034 -0.000017 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000001 -0.000000 - 8 h -0.065396 6.447282 -0.576742 -0.000008 0.000505 0.001098 - - atom: 8 xyz: 2(-) wall time: 479.4 date: Fri Apr 8 13:08:04 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 479.6 - Time prior to 1st pass: 479.6 - - - Total DFT energy = -31.934163522569 - One electron energy = -78.899617674479 - Coulomb energy = 35.361103611942 - Exchange-Corr. energy = -8.393050920335 - Nuclear repulsion energy = 19.997401460303 - - Numeric. integr. density = 14.999995022057 - - Total iterative time = 3.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000001 -0.000008 0.000011 - 2 h -2.594347 0.045749 0.994550 -0.000003 -0.000003 -0.000001 - 3 h -0.055571 5.922488 -1.947428 -0.000008 0.000444 0.001092 - 4 h 2.594897 0.097501 0.994082 0.000003 -0.000004 -0.000001 - 5 li 3.681324 -2.300289 -1.347195 -0.000002 0.000001 0.000001 - 6 li -0.023366 2.433125 0.175263 -0.000001 0.000057 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000002 0.000000 0.000001 - 8 h -0.065396 6.427282 -0.576742 0.000010 -0.000488 -0.001103 - - atom: 8 xyz: 3(+) wall time: 485.9 date: Fri Apr 8 13:08:10 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 486.0 - Time prior to 1st pass: 486.0 - - - Total DFT energy = -31.934150992450 - One electron energy = -78.886773365879 - Coulomb energy = 35.354954008618 - Exchange-Corr. energy = -8.391164801579 - Nuclear repulsion energy = 19.988833166390 - - Numeric. integr. density = 14.999995321881 - - Total iterative time = 3.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000004 0.000013 - 2 h -2.594347 0.045749 0.994550 0.000001 0.000007 -0.000004 - 3 h -0.055571 5.922488 -1.947428 0.000021 -0.001113 -0.002965 - 4 h 2.594897 0.097501 0.994082 -0.000002 0.000006 -0.000005 - 5 li 3.681324 -2.300289 -1.347195 0.000001 -0.000000 -0.000000 - 6 li -0.023366 2.433125 0.175263 -0.000001 0.000026 -0.000009 - 7 li -3.633066 -2.373263 -1.346610 -0.000001 -0.000001 -0.000001 - 8 h -0.065396 6.437282 -0.566742 -0.000020 0.001079 0.002971 - - atom: 8 xyz: 3(-) wall time: 492.4 date: Fri Apr 8 13:08:17 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 492.6 - Time prior to 1st pass: 492.6 - - - Total DFT energy = -31.934150697923 - One electron energy = -78.896337567723 - Coulomb energy = 35.359475599219 - Exchange-Corr. energy = -8.393831458398 - Nuclear repulsion energy = 19.996542728980 - - Numeric. integr. density = 14.999994959203 - - Total iterative time = 3.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000006 0.000011 - 2 h -2.594347 0.045749 0.994550 -0.000006 -0.000014 0.000004 - 3 h -0.055571 5.922488 -1.947428 -0.000022 0.001159 0.003050 - 4 h 2.594897 0.097501 0.994082 0.000007 -0.000014 0.000003 - 5 li 3.681324 -2.300289 -1.347195 -0.000003 0.000003 0.000002 - 6 li -0.023366 2.433125 0.175263 -0.000001 -0.000004 -0.000007 - 7 li -3.633066 -2.373263 -1.346610 0.000003 0.000002 0.000001 - 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1 0.0001 -0.0001 -0.0028 -0.0002 -0.0043 0.0001 -0.0000 -0.0000 - 2 -0.0072 0.0081 -0.0014 0.0003 -0.0001 -0.0000 0.0003 0.0001 - 3 0.0056 -0.0007 -0.0035 0.0002 -0.0027 -0.0000 0.0000 0.0001 - 4 -0.0036 0.0008 -0.0040 -0.0041 -0.0041 -0.0000 0.0000 0.0004 - 5 -0.0089 0.0012 -0.0023 -0.0111 -0.0085 -0.0001 -0.0000 0.0010 - 6 0.0024 -0.0044 -0.0026 -0.0083 -0.0095 0.0001 0.0000 -0.0004 - 7 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0002 0.0008 0.0022 - 8 -0.0031 0.0030 -0.0000 0.0002 -0.0001 0.0009 -0.0453 -0.1136 - 9 0.0007 -0.0023 -0.0002 0.0004 -0.0002 0.0023 -0.1092 -0.3007 - 10 0.0036 -0.0008 -0.0004 0.0006 0.0006 -0.0000 -0.0000 -0.0004 - 11 -0.0088 0.0012 -0.0004 -0.0002 -0.0015 0.0001 -0.0000 0.0010 - 12 0.0024 -0.0044 -0.0004 -0.0015 0.0010 -0.0001 0.0000 -0.0004 - 13 0.0012 0.0007 -0.0004 0.0003 0.0001 -0.0000 0.0001 0.0002 - 14 -0.0006 -0.0006 -0.0002 -0.0004 0.0010 -0.0000 0.0000 -0.0001 - 15 -0.0005 -0.0003 -0.0002 0.0010 -0.0015 0.0000 -0.0001 -0.0001 - 16 -0.0001 0.0001 -0.0007 -0.0020 -0.0001 -0.0003 0.0000 -0.0000 - 17 0.0336 -0.0115 -0.0010 -0.0008 -0.0002 0.0000 -0.0046 0.0015 - 18 -0.0115 0.0123 -0.0008 -0.0005 -0.0004 0.0000 -0.0009 -0.0001 - 19 -0.0010 -0.0008 0.0082 0.0054 0.0076 -0.0000 -0.0001 -0.0002 - 20 -0.0008 -0.0005 0.0054 0.0122 0.0091 0.0000 0.0000 -0.0002 - 21 -0.0002 -0.0004 0.0076 0.0091 0.0131 -0.0000 -0.0001 -0.0001 - 22 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0009 -0.0022 - 23 -0.0046 -0.0009 -0.0001 0.0000 -0.0001 -0.0009 0.0496 0.1101 - 24 0.0015 -0.0001 -0.0002 -0.0002 -0.0001 -0.0022 0.1101 0.3017 + 1 -0.0011 -0.0010 -0.0025 0.0005 -0.0043 -0.0000 0.0001 0.0000 + 2 -0.0075 -0.0080 0.0017 0.0001 0.0005 -0.0001 -0.0000 0.0000 + 3 -0.0053 -0.0006 -0.0037 0.0003 -0.0030 0.0000 -0.0000 0.0000 + 4 0.0039 0.0006 -0.0032 0.0030 -0.0029 0.0001 0.0001 0.0000 + 5 -0.0104 -0.0014 0.0011 -0.0121 0.0089 -0.0004 -0.0003 -0.0002 + 6 -0.0026 -0.0044 -0.0015 0.0086 -0.0097 -0.0001 -0.0002 -0.0000 + 7 0.0002 0.0000 0.0001 0.0000 0.0001 -0.3350 0.0439 -0.0075 + 8 -0.0038 -0.0014 -0.0000 -0.0000 -0.0000 0.0474 -0.0093 0.0001 + 9 -0.0012 -0.0007 0.0000 0.0000 0.0000 -0.0062 -0.0002 -0.0005 + 10 -0.0037 -0.0012 -0.0004 -0.0007 0.0007 -0.0003 0.0001 0.0000 + 11 -0.0078 -0.0013 0.0004 -0.0003 0.0012 -0.0006 -0.0000 -0.0000 + 12 -0.0023 -0.0045 -0.0002 0.0014 0.0010 -0.0002 0.0000 -0.0000 + 13 -0.0010 0.0009 -0.0005 -0.0001 0.0001 0.0001 -0.0000 -0.0000 + 14 -0.0002 0.0005 0.0002 -0.0003 -0.0010 -0.0000 -0.0000 0.0000 + 15 0.0004 -0.0002 -0.0003 -0.0010 -0.0015 -0.0001 0.0000 0.0001 + 16 0.0019 0.0018 -0.0002 0.0019 -0.0000 -0.0004 0.0013 0.0005 + 17 0.0348 0.0119 0.0010 -0.0010 0.0005 -0.0011 -0.0041 -0.0015 + 18 0.0119 0.0115 -0.0007 0.0008 -0.0002 -0.0004 -0.0013 -0.0007 + 19 0.0010 -0.0007 0.0068 -0.0044 0.0063 -0.0001 -0.0000 -0.0000 + 20 -0.0010 0.0008 -0.0044 0.0137 -0.0101 -0.0000 0.0000 0.0000 + 21 0.0005 -0.0002 0.0063 -0.0101 0.0134 -0.0000 -0.0000 0.0000 + 22 -0.0011 -0.0004 -0.0001 -0.0000 -0.0000 0.3356 -0.0453 0.0069 + 23 -0.0041 -0.0013 -0.0000 0.0000 -0.0000 -0.0453 0.0137 0.0016 + 24 -0.0015 -0.0007 -0.0000 0.0000 0.0000 0.0069 0.0016 0.0013 - finite difference derivative dipole; delta = 1.0000000000000000E-002 + finite difference derivative dipole; delta = 1.000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] - d_dipole_x/ = 0.2388 [ 1.1470] - d_dipole_x/ = 0.0006 [ 0.0030] - d_dipole_x/ = -0.0001 [ -0.0006] - d_dipole_x/ = -0.3709 [ -1.7813] - d_dipole_x/ = 0.2657 [ 1.2763] - d_dipole_x/ = 0.1561 [ 0.7496] - d_dipole_x/ = 0.0636 [ 0.3054] - d_dipole_x/ = 0.0009 [ 0.0043] - d_dipole_x/ = 0.0003 [ 0.0016] - d_dipole_x/ = -0.3645 [ -1.7510] - d_dipole_x/ = -0.2654 [ -1.2748] - d_dipole_x/ = -0.1504 [ -0.7225] - d_dipole_x/ = 0.5100 [ 2.4495] - d_dipole_x/ = 0.0159 [ 0.0762] - d_dipole_x/ = -0.0616 [ -0.2958] - d_dipole_x/ = 0.4138 [ 1.9877] - d_dipole_x/ = -0.0049 [ -0.0236] - d_dipole_x/ = -0.0008 [ -0.0037] - d_dipole_x/ = 0.5119 [ 2.4586] - d_dipole_x/ = -0.0122 [ -0.0585] - d_dipole_x/ = 0.0572 [ 0.2746] - d_dipole_x/ = 0.0360 [ 0.1730] - d_dipole_x/ = -0.0005 [ -0.0024] - d_dipole_x/ = -0.0007 [ -0.0033] + d_dipole_x/ = 0.2194 [ 1.0537] + d_dipole_x/ = 0.0032 [ 0.0153] + d_dipole_x/ = -0.0128 [ -0.0616] + d_dipole_x/ = -0.3979 [ -1.9111] + d_dipole_x/ = -0.2676 [ -1.2852] + d_dipole_x/ = 0.1731 [ 0.8312] + d_dipole_x/ = 0.0619 [ 0.2972] + d_dipole_x/ = 0.0584 [ 0.2806] + d_dipole_x/ = 0.0115 [ 0.0554] + d_dipole_x/ = -0.3036 [ -1.4583] + d_dipole_x/ = 0.2387 [ 1.1464] + d_dipole_x/ = -0.1046 [ -0.5026] + d_dipole_x/ = 0.4999 [ 2.4012] + d_dipole_x/ = -0.0266 [ -0.1278] + d_dipole_x/ = -0.0839 [ -0.4029] + d_dipole_x/ = 0.3899 [ 1.8725] + d_dipole_x/ = 0.0725 [ 0.3482] + d_dipole_x/ = -0.0073 [ -0.0350] + d_dipole_x/ = 0.5178 [ 2.4871] + d_dipole_x/ = -0.0082 [ -0.0393] + d_dipole_x/ = 0.0400 [ 0.1919] + d_dipole_x/ = 0.0139 [ 0.0667] + d_dipole_x/ = -0.0443 [ -0.2126] + d_dipole_x/ = -0.0154 [ -0.0741] Y vector of derivative dipole (au) [debye/angstrom] - d_dipole_y/ = 0.0006 [ 0.0030] - d_dipole_y/ = 0.1717 [ 0.8246] - d_dipole_y/ = 0.0176 [ 0.0848] - d_dipole_y/ = 0.0671 [ 0.3223] - d_dipole_y/ = -0.3579 [ -1.7191] - d_dipole_y/ = -0.2807 [ -1.3484] - d_dipole_y/ = 0.0034 [ 0.0162] - d_dipole_y/ = -0.0514 [ -0.2471] - d_dipole_y/ = -0.0421 [ -0.2022] - d_dipole_y/ = -0.0668 [ -0.3210] - d_dipole_y/ = -0.3645 [ -1.7507] - d_dipole_y/ = -0.2839 [ -1.3635] - d_dipole_y/ = 0.0653 [ 0.3137] - d_dipole_y/ = 0.3246 [ 1.5591] - d_dipole_y/ = 0.2177 [ 1.0456] - d_dipole_y/ = -0.0050 [ -0.0242] - d_dipole_y/ = 0.9311 [ 4.4724] - d_dipole_y/ = 0.0801 [ 0.3846] - d_dipole_y/ = -0.0614 [ -0.2949] - d_dipole_y/ = 0.3233 [ 1.5527] - d_dipole_y/ = 0.2189 [ 1.0513] - d_dipole_y/ = -0.0020 [ -0.0098] - d_dipole_y/ = 0.0634 [ 0.3044] - d_dipole_y/ = 0.0733 [ 0.3522] + d_dipole_y/ = -0.0008 [ -0.0041] + d_dipole_y/ = 0.2056 [ 0.9874] + d_dipole_y/ = -0.0262 [ -0.1259] + d_dipole_y/ = -0.0703 [ -0.3379] + d_dipole_y/ = -0.3725 [ -1.7892] + d_dipole_y/ = 0.2526 [ 1.2134] + d_dipole_y/ = 0.1217 [ 0.5847] + d_dipole_y/ = -0.0141 [ -0.0675] + d_dipole_y/ = -0.0142 [ -0.0681] + d_dipole_y/ = 0.0408 [ 0.1957] + d_dipole_y/ = -0.4596 [ -2.2077] + d_dipole_y/ = 0.2934 [ 1.4091] + d_dipole_y/ = -0.0793 [ -0.3810] + d_dipole_y/ = 0.3688 [ 1.7713] + d_dipole_y/ = -0.2054 [ -0.9866] + d_dipole_y/ = 0.0753 [ 0.3619] + d_dipole_y/ = 0.9195 [ 4.4165] + d_dipole_y/ = -0.0613 [ -0.2943] + d_dipole_y/ = 0.0464 [ 0.2227] + d_dipole_y/ = 0.3484 [ 1.6736] + d_dipole_y/ = -0.2198 [ -1.0556] + d_dipole_y/ = -0.1339 [ -0.6432] + d_dipole_y/ = 0.0151 [ 0.0725] + d_dipole_y/ = -0.0123 [ -0.0590] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = -0.0021 [ -0.0100] - d_dipole_z/ = 0.2167 [ 1.0407] - d_dipole_z/ = 0.7047 [ 3.3846] - d_dipole_z/ = 0.0338 [ 0.1625] - d_dipole_z/ = -0.2782 [ -1.3363] - d_dipole_z/ = -0.1855 [ -0.8911] - d_dipole_z/ = -0.0016 [ -0.0079] - d_dipole_z/ = -0.0318 [ -0.1526] - d_dipole_z/ = 0.0868 [ 0.4169] - d_dipole_z/ = -0.0287 [ -0.1378] - d_dipole_z/ = -0.2791 [ -1.3403] - d_dipole_z/ = -0.1855 [ -0.8909] - d_dipole_z/ = -0.0063 [ -0.0303] - d_dipole_z/ = 0.2013 [ 0.9667] - d_dipole_z/ = 0.1459 [ 0.7006] - d_dipole_z/ = 0.0011 [ 0.0053] - d_dipole_z/ = -0.1181 [ -0.5672] - d_dipole_z/ = 0.2874 [ 1.3805] - d_dipole_z/ = 0.0021 [ 0.0100] - d_dipole_z/ = 0.2011 [ 0.9662] - d_dipole_z/ = 0.1459 [ 0.7006] - d_dipole_z/ = 0.0013 [ 0.0063] - d_dipole_z/ = 0.0512 [ 0.2460] - d_dipole_z/ = -0.0038 [ -0.0183] + d_dipole_z/ = -0.0391 [ -0.1876] + d_dipole_z/ = -0.2168 [ -1.0412] + d_dipole_z/ = 0.6776 [ 3.2548] + d_dipole_z/ = 0.0617 [ 0.2964] + d_dipole_z/ = 0.2582 [ 1.2400] + d_dipole_z/ = -0.1840 [ -0.8838] + d_dipole_z/ = 0.0132 [ 0.0636] + d_dipole_z/ = 0.0067 [ 0.0322] + d_dipole_z/ = 0.0288 [ 0.1381] + d_dipole_z/ = 0.0060 [ 0.0286] + d_dipole_z/ = 0.2765 [ 1.3281] + d_dipole_z/ = -0.1908 [ -0.9162] + d_dipole_z/ = -0.0227 [ -0.1090] + d_dipole_z/ = -0.1965 [ -0.9439] + d_dipole_z/ = 0.1503 [ 0.7218] + d_dipole_z/ = 0.0129 [ 0.0618] + d_dipole_z/ = 0.0853 [ 0.4096] + d_dipole_z/ = 0.3259 [ 1.5653] + d_dipole_z/ = -0.0164 [ -0.0788] + d_dipole_z/ = -0.1970 [ -0.9460] + d_dipole_z/ = 0.1529 [ 0.7346] + d_dipole_z/ = -0.0152 [ -0.0728] + d_dipole_z/ = -0.0080 [ -0.0384] + d_dipole_z/ = 0.0285 [ 0.1371] triangle hessian written to ./metagga_dat.hess @@ -8704,30 +17418,30 @@ task dft frequencies numerical Deleting state for dft with suffix hess ./metagga_dat.movecs - - - + + + Vibrational analysis via the FX method - + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - + Vib: Default input used - + Nuclear Hessian passed symmetry test - + ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - Li 1 1.8948113D-02 -1.7832747D+00 2.7065704D+00 7.0160000D+00 - H 2 -2.5943471D+00 4.5749060D-02 9.9454972D-01 1.0078250D+00 - H 3 -5.5571292D-02 5.9224883D+00 -1.9474277D+00 1.0078250D+00 - H 4 2.5948967D+00 9.7501026D-02 9.9408181D-01 1.0078250D+00 - Li 5 3.6813240D+00 -2.3002893D+00 -1.3471953D+00 7.0160000D+00 - Li 6 -2.3366057D-02 2.4331251D+00 1.7526268D-01 7.0160000D+00 - Li 7 -3.6330660D+00 -2.3732626D+00 -1.3466103D+00 7.0160000D+00 - H 8 -6.5396078D-02 6.4372821D+00 -5.7674247D-01 1.0078250D+00 + Li 1 2.0425655D-01 1.8250770D+00 2.6672047D+00 7.0160000D+00 + H 2 -2.5881010D+00 3.0603524D-01 9.1447800D-01 1.0078250D+00 + H 3 -1.5350516D+00 -6.0146114D+00 -1.1842506D+00 1.0078250D+00 + H 4 2.5505031D+00 -4.0029450D-01 1.0184680D+00 1.0078250D+00 + Li 5 3.9824952D+00 1.8521251D+00 -1.2846478D+00 7.0160000D+00 + Li 6 -3.2604304D-01 -2.3967801D+00 1.9553006D-01 7.0160000D+00 + Li 7 -3.2666597D+00 2.8485359D+00 -1.4313394D+00 7.0160000D+00 + H 8 -8.4232464D-02 -6.2138977D+00 -1.1553762D+00 1.0078250D+00 -------------------------------------------------------------------------- @@ -8740,56 +17454,56 @@ task dft frequencies numerical 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 3.14565D+00 - 2 4.15311D-03 2.72098D+00 - 3 1.40503D-02 -1.41606D+00 2.60382D+00 - 4 -3.46655D+00 8.25556D-01 -9.81071D-01 2.84554D+01 - 5 1.73313D+00 -2.26783D+00 7.81415D-01 4.70699D+00 2.44591D+01 - 6 -1.35452D+00 3.39965D-01 -2.28487D+00 5.18636D+00 4.62803D+00 1.73389D+01 - 7 2.31567D-03 3.15235D-03 1.12307D-03 2.12163D-02 -2.72141D-01 2.34022D-02 1.63249D-01 - 8 4.08398D-04 -5.59161D-02 -1.91698D-02 -1.81936D-01 -6.46447D-01 2.58370D-01 -8.95698D-01 4.89261D+01 - 9 5.22223D-04 -5.12507D-02 -3.00914D-02 -3.74915D-01 -6.91705D-01 3.28054D-01 -2.17736D+00 1.08982D+02 2.99751D+02 - 10 -3.41423D+00 -8.46114D-01 9.66284D-01 -5.92485D+00 -1.81395D+00 -1.23139D+00 1.46210D-02 1.17417D-01 2.60268D-01 2.86375D+01 - 11 -1.75456D+00 -2.32099D+00 8.01418D-01 1.64164D+00 2.12062D+00 1.70938D+00 2.47787D-01 -7.46017D-01 -1.07019D+00 -4.62367D+00 - 12 1.34783D+00 3.67016D-01 -2.28542D+00 1.22399D+00 1.66433D+00 1.72642D+00 -3.57657D-02 2.99559D-01 5.90781D-01 -5.28157D+00 - 13 -4.10388D-01 1.96629D-01 4.97190D-01 -1.39735D-01 1.55873D-01 1.44456D-01 1.23435D-02 1.70993D-02 5.68424D-02 -1.53873D+00 - 14 2.08587D-02 4.84116D-02 3.67014D-02 -2.42208D-01 -7.86571D-02 -5.49688D-01 3.53878D-03 7.29309D-02 1.38395D-01 1.59942D+00 - 15 6.06469D-01 4.75149D-03 -3.78884D-01 -2.31316D-01 -5.60831D-01 3.70863D-01 -2.84118D-02 -2.29884D-02 -7.51500D-02 1.61045D+00 - 16 2.64748D-01 1.30446D-02 -7.73913D-03 -3.52755D+00 -1.97798D+00 6.42241D-01 -1.55125D-01 7.72208D-03 -8.60790D-04 -3.59383D+00 - 17 1.32465D-02 -1.02198D+00 7.91697D-01 -1.35050D+00 -3.36027D+00 9.14923D-01 1.02274D-02 -1.15616D+00 2.45270D-01 1.34541D+00 - 18 -1.14774D-02 1.14830D+00 -1.04367D-01 3.08353D-01 4.49975D-01 -1.65028D+00 -1.03303D-02 1.12509D+00 -8.46692D-01 -3.16835D-01 - 19 -4.05771D-01 -2.05616D-01 -4.97514D-01 -1.48979D+00 -8.72330D-01 -9.88997D-01 1.29440D-02 -1.82585D-02 -5.94016D-02 -1.41924D-01 - 20 -3.01015D-02 4.42151D-02 2.68422D-02 -1.54648D+00 -4.19016D+00 -3.13491D+00 -5.41139D-03 7.27629D-02 1.36974D-01 2.40835D-01 - 21 -6.06458D-01 -7.37051D-03 -3.78792D-01 -1.54721D+00 -3.18969D+00 -3.58724D+00 2.91359D-02 -2.26827D-02 -7.40789D-02 2.42550D-01 - 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11 2.42742D+01 - 12 4.52719D+00 1.73411D+01 - 13 9.24499D-01 1.05119D+00 1.19622D+00 - 14 -4.14066D+00 -3.11524D+00 -7.77684D-01 1.71339D+00 - 15 -3.15872D+00 -3.58801D+00 -1.10750D+00 1.27695D+00 1.86395D+00 - 16 1.97285D+00 -6.59729D-01 -1.17862D-01 2.89936D-01 2.52410D-02 2.75647D+00 - 17 -3.29364D+00 9.01809D-01 1.69196D-01 -8.17249D-02 -7.76906D-02 -2.02827D-02 4.78473D+00 - 18 4.43048D-01 -1.65002D+00 1.02835D-01 -8.06074D-02 -3.93702D-02 1.58610D-02 -1.64085D+00 1.75107D+00 - 19 -1.57375D-01 -1.33286D-01 -5.27844D-02 -2.78166D-02 -3.40363D-02 -9.36694D-02 -1.41121D-01 -1.20388D-01 1.16548D+00 - 20 -7.73410D-02 -5.52486D-01 3.98966D-02 -5.77108D-02 1.48499D-01 -2.84947D-01 -1.20560D-01 -6.73900D-02 7.66871D-01 1.74426D+00 - 21 -5.56000D-01 3.70972D-01 2.10245D-02 1.46354D-01 -2.14800D-01 -1.11851D-02 -2.93481D-02 -5.52137D-02 1.08174D+00 1.29860D+00 - 22 1.44198D-01 -1.29415D-01 -1.74869D-02 -2.58317D-03 6.12526D-03 -9.78125D-02 1.75370D-02 6.56746D-03 -1.53006D-02 2.44863D-03 - 23 -4.57086D-02 4.01716D-02 3.24183D-02 1.07477D-02 -2.07230D-02 1.85912D-02 -1.72239D+00 -3.26131D-01 -3.28457D-02 1.01694D-02 - 24 1.03029D+00 -3.82727D-01 6.49379D-02 -5.61037D-02 -3.69874D-02 -6.13223D-03 5.58336D-01 -4.12949D-02 -6.37261D-02 -5.73454D-02 + 11 2.37077D+01 + 12 -3.94258D+00 1.70264D+01 + 13 -1.28645D+00 1.48922D+00 1.46395D+00 + 14 -3.89124D+00 2.90548D+00 8.35627D-01 1.53949D+00 + 15 2.89698D+00 -3.55692D+00 -1.28228D+00 -1.11315D+00 1.82728D+00 + 16 -1.99590D+00 -7.89293D-01 -1.55466D-01 -2.69817D-01 1.48332D-02 2.79032D+00 + 17 -2.95109D+00 -8.59555D-01 -1.44789D-01 -3.21066D-02 6.06106D-02 2.68785D-01 4.95908D+00 + 18 -5.00512D-01 -1.71015D+00 1.21601D-01 7.57731D-02 -2.95723D-02 2.56200D-01 1.69815D+00 1.63658D+00 + 19 1.33457D-01 -7.43299D-02 -6.67145D-02 2.99205D-02 -4.57046D-02 -3.31695D-02 1.46567D-01 -9.29950D-02 9.63317D-01 + 20 -1.27263D-01 5.14017D-01 -2.01485D-02 -4.75253D-02 -1.41455D-01 2.66071D-01 -1.46370D-01 1.15183D-01 -6.32567D-01 1.95262D+00 + 21 4.64111D-01 3.57387D-01 9.25872D-03 -1.47024D-01 -2.07696D-01 -1.49144D-03 7.18154D-02 -3.25578D-02 9.03918D-01 -1.44498D+00 + 22 -5.90266D-01 -1.98433D-01 3.04059D-02 -1.15633D-02 -3.54467D-02 -1.39334D-01 -4.08707D-01 -1.39519D-01 -2.17719D-02 -3.37872D-03 + 23 -2.86051D-02 1.64357D-02 -1.77013D-02 -1.87929D-02 6.43477D-03 4.80614D-01 -1.52850D+00 -4.73658D-01 -4.05694D-03 1.49764D-02 + 24 -4.49203D-02 -2.83626D-02 -3.11735D-03 9.55381D-03 2.00831D-02 1.75570D-01 -5.56619D-01 -2.79154D-01 -9.64537D-03 1.18996D-02 21 22 23 24 ----- ----- ----- ----- ----- - 21 1.86349D+00 - 22 -2.44637D-03 2.31535D-02 - 23 -2.05369D-02 -9.14043D-01 4.92363D+01 - 24 -3.68730D-02 -2.18998D+00 1.09275D+02 2.99375D+02 + 21 1.91636D+00 + 22 -1.32170D-02 3.33008D+02 + 23 -8.23813D-03 -4.49672D+01 1.35883D+01 + 24 5.87471D-03 6.86858D+00 1.58547D+00 1.24879D+00 @@ -8800,119 +17514,119 @@ task dft frequencies numerical 1 2 3 4 5 6 - Frequency -76.26 -45.68 -30.89 -18.44 12.14 14.11 + Frequency -59.96 -8.65 -1.21 10.35 13.80 27.51 - 1 0.02804 0.07993 -0.13548 0.12975 0.03084 0.12680 - 2 0.02872 0.05385 0.17174 0.01465 0.00913 0.09449 - 3 0.01959 0.09466 0.00778 -0.00358 0.03512 -0.10334 - 4 0.01622 0.02961 -0.06008 0.17244 0.00398 0.04523 - 5 0.03176 -0.03017 0.19504 0.07619 0.06856 0.05799 - 6 0.03705 0.08078 -0.09242 -0.00149 0.14128 -0.02220 - 7 0.52509 -0.34250 0.07152 0.26465 -0.08852 -0.18296 - 8 0.17298 0.19372 0.20251 0.02660 0.01323 0.11673 - 9 0.23119 0.30492 0.02823 0.00851 0.04169 -0.07015 - 10 0.01395 0.02469 -0.06105 0.17380 0.00473 0.04502 - 11 0.02198 0.09714 0.10650 -0.04887 -0.06780 0.15466 - 12 -0.02104 0.04392 0.03771 -0.01146 -0.09054 -0.16370 - 13 -0.02316 0.04516 -0.04606 0.11366 -0.16436 0.02931 - 14 -0.02268 0.05154 0.01398 -0.08622 -0.11249 0.17042 - 15 0.01044 0.09585 0.13887 -0.00194 -0.12452 -0.18706 - 16 0.01240 -0.03552 0.00157 0.22621 0.02849 -0.02289 - 17 0.03337 0.03620 0.14641 0.01399 -0.00179 0.10957 - 18 0.02352 0.06507 -0.04844 -0.00741 0.01736 -0.08078 - 19 0.00092 0.08518 -0.04403 0.10895 -0.16014 0.01709 - 20 0.00529 -0.11494 0.13872 0.09502 0.08620 0.04057 - 21 0.06505 0.14450 -0.04137 0.00704 0.19711 0.01013 - 22 -0.70152 0.19067 0.20043 0.29720 0.18549 -0.13160 - 23 0.06764 0.09052 0.16661 0.01916 0.00507 0.11226 - 24 0.26149 0.34737 0.04270 0.01162 0.04676 -0.06811 + 1 0.00510 0.08385 0.04495 0.00168 -0.22535 -0.01175 + 2 0.00405 -0.09668 -0.02771 -0.19701 -0.03510 -0.07319 + 3 -0.02734 0.11997 -0.14813 0.01127 0.01908 0.01740 + 4 0.03917 0.08066 0.04364 -0.02670 -0.13241 0.05969 + 5 -0.08521 -0.01962 0.00562 -0.17611 -0.04694 -0.07620 + 6 -0.01123 0.05855 -0.17614 0.03788 -0.11809 -0.09164 + 7 0.42776 -0.00414 -0.01912 -0.03132 0.00555 0.11472 + 8 -0.32086 -0.01558 -0.03678 -0.10577 -0.04243 0.01209 + 9 0.42807 0.00017 -0.10626 -0.15469 -0.07152 -0.13599 + 10 0.05231 0.06557 0.02982 -0.01959 -0.13472 0.07793 + 11 0.02180 -0.11883 -0.08245 -0.14374 -0.02635 0.06772 + 12 0.02001 0.12472 -0.09584 -0.09032 0.13574 -0.04786 + 13 0.01563 0.14021 0.10356 -0.08594 -0.03142 0.04662 + 14 0.01142 -0.11684 -0.12542 -0.08240 -0.02283 0.21794 + 15 -0.01097 0.17279 -0.09187 -0.07177 0.20394 0.07769 + 16 0.09269 0.04001 0.00731 -0.02400 -0.08620 0.14833 + 17 -0.05590 -0.05359 -0.03923 -0.14367 -0.03784 0.01720 + 18 0.05253 0.05637 -0.12145 -0.07373 -0.00574 -0.17388 + 19 -0.00913 0.16452 0.12031 -0.09549 -0.02695 0.02627 + 20 -0.12366 0.02361 0.00039 -0.12899 -0.05088 0.00594 + 21 -0.04211 0.08097 -0.20393 0.10926 -0.15326 0.00691 + 22 0.46054 -0.00849 -0.02220 -0.03172 0.00549 0.12661 + 23 -0.10729 -0.04398 -0.05574 -0.10994 -0.03295 0.06938 + 24 0.24048 0.02256 -0.08164 -0.16452 -0.00284 -0.33106 7 8 9 10 11 12 - Frequency 42.12 59.04 77.47 104.98 154.85 228.43 + Frequency 58.42 79.42 89.73 101.05 161.44 223.67 - 1 0.00034 -0.04174 -0.00936 -0.00128 0.00583 -0.12553 - 2 0.09688 -0.08660 -0.09741 -0.00506 -0.01207 0.00038 - 3 -0.02226 -0.09088 -0.19749 -0.00428 -0.11822 0.00154 - 4 0.00178 -0.01486 -0.01363 0.04555 0.01135 0.05357 - 5 -0.01714 -0.03568 0.02128 0.04622 0.04752 0.03542 - 6 -0.14264 -0.07177 -0.09056 -0.00760 -0.08470 -0.14765 - 7 -0.02844 -0.03452 -0.01233 -0.68801 0.01858 -0.08022 - 8 0.12151 0.22582 0.11341 0.00337 -0.02053 0.00741 - 9 0.00997 0.39197 0.10190 0.01542 -0.20799 0.00776 - 10 -0.00365 -0.02241 0.00110 0.04573 -0.01031 0.05487 - 11 -0.01218 -0.05893 0.01945 -0.04680 0.04858 -0.03430 - 12 -0.14670 -0.04305 -0.08537 0.00518 -0.08778 0.14736 - 13 -0.03428 -0.09430 0.18400 0.01801 -0.08724 -0.06410 - 14 -0.16333 -0.02855 -0.03193 -0.11685 -0.11969 0.14096 - 15 -0.01199 -0.11913 0.07186 0.05055 0.01690 -0.02961 - 16 -0.00332 -0.00071 -0.00322 0.08769 -0.00365 0.25982 - 17 -0.04570 0.00473 0.02967 0.00570 0.18125 0.00295 - 18 -0.25531 0.05367 -0.01467 0.00902 0.15742 0.00141 - 19 0.03360 0.05270 -0.19752 0.01823 0.09023 -0.06151 - 20 -0.16560 0.01875 -0.03022 0.11017 -0.12782 -0.14378 - 21 -0.00836 -0.16828 0.06404 -0.04885 0.02887 0.02798 - 22 0.00597 0.19596 0.05016 -0.48640 -0.01190 -0.07247 - 23 0.00653 0.07695 0.06355 0.00121 0.15193 0.00187 - 24 0.05325 0.44974 0.12103 0.01757 -0.27293 0.00995 + 1 -0.01538 0.01296 0.00116 -0.01102 0.00397 -0.12283 + 2 -0.07219 0.07985 -0.02754 -0.02962 0.00312 0.01692 + 3 0.01378 -0.14368 -0.05689 -0.02760 -0.14420 -0.00250 + 4 -0.06340 -0.02195 0.01656 -0.00219 0.00567 0.04768 + 5 0.08341 -0.01314 -0.05303 -0.02485 -0.05736 -0.03842 + 6 -0.05217 -0.03251 -0.05648 -0.03932 -0.10191 -0.15133 + 7 0.23233 0.09315 -0.16240 -0.40348 -0.02470 -0.00546 + 8 -0.21557 -0.03927 0.06707 -0.16788 -0.12984 0.05541 + 9 0.16704 -0.06258 -0.13395 0.76791 -0.11267 0.01244 + 10 -0.08621 -0.00766 0.02817 0.00002 -0.01605 0.05039 + 11 -0.06850 -0.03967 -0.00367 -0.01731 -0.05432 0.02552 + 12 -0.08040 -0.03313 -0.05771 -0.03369 -0.10179 0.15329 + 13 -0.03801 0.19259 0.07244 0.02632 -0.05921 -0.08602 + 14 -0.01995 -0.06605 0.06978 0.02835 0.13438 -0.14241 + 15 -0.00170 0.09256 0.04176 0.02702 0.02298 -0.02864 + 16 -0.14914 -0.02709 0.04944 0.00724 -0.02978 0.24573 + 17 0.03664 -0.01746 -0.02309 -0.01932 -0.19909 -0.03351 + 18 -0.14437 0.00646 -0.07407 -0.04508 0.15801 0.00499 + 19 0.01843 -0.20391 -0.06283 -0.01672 0.09125 -0.04553 + 20 0.22200 0.03264 -0.00477 0.00762 0.11233 0.16068 + 21 0.06601 0.09258 0.02919 0.00226 0.02535 0.02518 + 22 0.25494 0.11140 -0.23405 -0.36213 -0.02566 -0.01956 + 23 -0.05093 0.06889 -0.32602 -0.00081 -0.13784 -0.05138 + 24 0.16385 -0.23437 0.75436 -0.17196 -0.10113 -0.01468 13 14 15 16 17 18 - Frequency 280.57 284.87 329.23 443.17 571.33 629.95 + Frequency 280.77 287.48 333.12 449.52 565.64 624.93 - 1 -0.23199 0.00193 0.00087 -0.00051 -0.00138 -0.01856 - 2 0.00286 0.17316 -0.15986 0.12065 -0.00048 0.00028 - 3 -0.00097 0.11320 0.17271 -0.10715 0.00376 -0.00058 - 4 -0.09714 -0.02986 0.03347 -0.05499 0.00648 -0.20250 - 5 0.12911 -0.05080 -0.05536 -0.04309 0.00001 -0.17452 - 6 0.09018 -0.04292 0.01742 0.08141 -0.01693 0.61242 - 7 -0.01144 0.00225 -0.00404 -0.00343 0.00498 0.00492 - 8 0.00308 -0.07853 0.47571 0.38558 -0.58804 0.01171 - 9 0.00626 0.04229 -0.18207 -0.14916 0.37204 -0.01387 - 10 -0.09293 0.03169 -0.03319 0.05676 -0.01168 -0.20693 - 11 -0.12949 -0.04536 -0.05796 -0.04313 0.01257 0.16496 - 12 -0.09342 -0.04296 0.01701 0.08553 -0.04246 -0.60696 - 13 0.14474 0.13280 0.03966 -0.01407 -0.00077 -0.00802 - 14 -0.03102 -0.08137 -0.01298 0.00699 0.00418 0.02409 - 15 -0.13479 -0.11775 -0.03806 0.01317 0.00292 0.05181 - 16 -0.02343 -0.00197 -0.00199 0.00173 0.00273 0.09129 - 17 0.00040 0.03073 0.06454 -0.23269 -0.02222 0.00151 - 18 0.00206 0.13318 -0.05106 0.09885 -0.03566 0.00053 - 19 0.14110 -0.13513 -0.03719 0.01244 0.00033 -0.00740 - 20 0.03214 -0.08286 -0.01373 0.00856 0.00354 -0.02419 - 21 0.13128 -0.12260 -0.03565 0.01144 0.00069 -0.05157 - 22 -0.01645 0.00094 -0.00658 -0.00481 -0.00644 0.01180 - 23 0.00062 -0.02465 0.46694 0.38068 0.69360 -0.01362 - 24 0.00719 0.02157 -0.17530 -0.14419 -0.10833 -0.00460 + 1 0.23382 -0.02361 0.01582 -0.01446 -0.00272 -0.02136 + 2 -0.02844 -0.17391 0.15954 -0.11629 -0.00074 0.00288 + 3 0.00550 0.11389 0.17510 -0.10263 -0.00005 -0.00051 + 4 0.11134 -0.02462 0.04076 -0.05169 0.01743 -0.17912 + 5 0.11362 0.05283 0.05069 0.06086 0.00248 0.20602 + 6 -0.08708 -0.03984 0.01193 0.09507 -0.00906 0.60675 + 7 0.00074 0.01163 -0.07546 -0.05708 -0.21572 0.00902 + 8 0.00051 0.06882 -0.45544 -0.39230 -0.63093 0.00319 + 9 -0.00138 0.01358 -0.16151 -0.14244 -0.22595 0.00160 + 10 0.07208 0.04100 -0.02821 0.06157 0.01562 -0.20338 + 11 -0.13749 0.04091 0.06271 0.04588 -0.00852 -0.15270 + 12 0.09310 -0.03695 0.00963 0.09834 0.00619 -0.61361 + 13 -0.14746 0.14384 0.04492 -0.01370 -0.00160 -0.01260 + 14 -0.00804 0.06301 0.00923 -0.00472 -0.00112 -0.02278 + 15 0.13140 -0.11591 -0.04032 0.01155 -0.00017 0.05191 + 16 0.02051 -0.00573 -0.00957 0.02889 0.03643 0.09040 + 17 -0.00187 -0.02191 -0.07460 0.22718 -0.00396 -0.01237 + 18 -0.00152 0.13271 -0.05039 0.09218 0.00127 0.00182 + 19 -0.13313 -0.11954 -0.03667 0.01225 -0.00114 -0.00392 + 20 0.04481 0.09972 0.01886 -0.00884 0.00099 0.02502 + 21 -0.13539 -0.12427 -0.03886 0.01314 0.00042 -0.05224 + 22 -0.00084 0.01153 -0.07398 -0.05520 -0.04759 0.00755 + 23 -0.01195 0.06993 -0.46181 -0.40030 0.65909 -0.00792 + 24 -0.00606 0.01070 -0.16538 -0.14897 0.22293 -0.00134 19 20 21 22 23 24 - Frequency 677.51 751.42 810.34 890.18 1066.50 4239.96 + Frequency 682.13 746.82 813.99 896.70 1073.14 4232.97 - 1 0.00053 -0.10062 0.00040 0.03490 -0.00003 -0.00000 - 2 0.02734 -0.00074 -0.05170 0.00038 0.00419 0.00005 - 3 -0.06754 -0.00041 0.02275 -0.00006 0.01511 0.00003 - 4 -0.14210 0.42568 -0.44569 -0.47105 -0.52226 0.00087 - 5 -0.22821 -0.52015 0.50668 -0.40273 -0.36683 0.00198 - 6 0.59047 0.02003 0.11427 -0.26328 -0.26254 -0.00076 - 7 0.00060 0.01405 -0.00075 0.00518 0.00044 0.00481 - 8 -0.03064 0.00001 -0.01069 0.00052 0.00223 -0.24906 - 9 0.02368 -0.00703 0.00361 -0.00050 -0.00333 -0.65889 - 10 0.14391 0.41628 0.43452 -0.47939 0.52932 -0.00075 - 11 -0.23423 0.52338 0.51898 0.39169 -0.35688 0.00238 - 12 0.59471 -0.01204 0.11055 0.26449 -0.26233 -0.00104 - 13 0.00740 -0.00127 0.00333 0.01956 -0.01411 0.00001 - 14 -0.02472 -0.03123 -0.03097 -0.04068 0.03275 -0.00008 - 15 -0.02031 -0.01945 -0.02640 -0.03858 0.03014 0.00001 - 16 -0.00118 -0.02112 0.00052 0.06343 -0.00031 -0.00000 - 17 0.09291 0.00041 -0.03344 0.00076 0.03287 0.00003 - 18 -0.06300 -0.00019 -0.00326 -0.00005 0.00051 0.00010 - 19 -0.00668 -0.00193 -0.00275 0.01878 0.01348 -0.00000 - 20 -0.02559 0.03104 -0.03091 0.04109 0.03299 -0.00008 - 21 -0.02011 0.01938 -0.02652 0.03862 0.03017 0.00001 - 22 -0.00118 0.00661 0.00030 0.00128 -0.00015 -0.00498 - 23 0.02477 -0.00404 -0.00576 -0.00025 0.00447 0.24520 - 24 0.00636 -0.00598 -0.00030 -0.00026 -0.00115 0.66022 + 1 -0.00183 -0.09972 0.00666 -0.02751 -0.00111 -0.00000 + 2 -0.02230 0.01374 0.05199 0.00380 -0.00607 -0.00002 + 3 -0.06460 -0.00200 0.02142 -0.00055 0.01383 0.00001 + 4 -0.11601 0.51511 -0.51831 0.38532 -0.45581 0.00035 + 5 0.23764 0.42979 -0.43980 -0.48275 0.44511 -0.00105 + 6 0.59507 0.02464 0.09088 0.27008 -0.26378 -0.00026 + 7 0.00168 0.00863 0.00042 -0.00528 -0.00086 -0.69744 + 8 0.01598 0.00777 0.00129 -0.00447 -0.00012 0.09721 + 9 0.00675 0.00434 0.00198 -0.00309 -0.00052 -0.01306 + 10 0.15315 0.38004 0.37647 0.51170 0.56929 -0.00060 + 11 0.20009 -0.55272 -0.56356 0.35907 0.30440 -0.00093 + 12 0.60138 -0.00763 0.10893 -0.25187 -0.24282 -0.00029 + 13 0.01162 0.00134 0.00676 -0.02533 -0.01875 0.00003 + 14 0.02365 0.02915 0.02962 -0.03881 -0.03125 -0.00001 + 15 -0.02262 -0.01779 -0.02433 0.03868 0.02948 -0.00002 + 16 -0.01183 -0.02495 0.00447 -0.06203 -0.00488 -0.00003 + 17 -0.09551 0.00347 0.03206 0.00855 -0.03536 -0.00019 + 18 -0.06394 -0.00046 -0.00187 -0.00126 -0.00049 -0.00006 + 19 -0.00396 -0.00725 0.00248 -0.01238 0.00843 -0.00003 + 20 0.02572 -0.02839 0.03017 0.04405 -0.03499 -0.00000 + 21 -0.02288 0.01775 -0.02439 -0.03947 0.03004 -0.00002 + 22 0.00329 0.00639 -0.00032 -0.00423 0.00059 0.69793 + 23 0.02083 -0.00972 0.00106 0.00406 -0.00082 -0.09422 + 24 0.00773 -0.00472 0.00250 0.00301 -0.00060 0.01452 @@ -8920,30 +17634,30 @@ task dft frequencies numerical Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -76.262 || 0.056 0.153 0.134 - 2 -45.680 || 0.061 0.131 0.469 - 3 -30.890 || -0.148 0.676 -0.061 - 4 -18.440 || 0.822 0.063 -0.022 - 5 12.135 || -0.292 -0.024 0.154 - 6 14.108 || 0.021 0.554 -0.483 - 7 42.119 || -0.018 -0.345 -0.348 - 8 59.038 || -0.070 -0.033 -0.163 - 9 77.474 || -0.034 0.368 -0.640 - 10 104.977 || -0.128 0.015 -0.003 - 11 154.851 || -0.004 -0.532 0.515 - 12 228.433 || -0.257 -0.002 0.009 - 13 280.571 || 1.255 0.017 0.003 - 14 284.869 || -0.019 0.189 0.616 - 15 329.232 || 0.003 0.228 0.333 - 16 443.169 || 0.001 -0.983 -0.011 - 17 571.330 || 0.011 0.210 0.442 - 18 629.948 || 1.287 0.013 -0.009 - 19 677.509 || 0.019 -0.592 -0.877 - 20 751.419 || -2.947 -0.030 -0.008 - 21 810.337 || 0.027 -2.709 -1.763 - 22 890.184 || 0.555 0.006 0.001 - 23 1066.502 || -0.020 1.939 1.422 - 24 4239.964 || -0.005 0.497 -0.192 + 1 -59.961 || 0.234 -0.320 0.045 + 2 -8.651 || 0.466 -0.261 0.470 + 3 -1.213 || -0.290 0.244 0.656 + 4 10.355 || 0.269 0.634 0.100 + 5 13.799 || -0.356 -0.178 0.054 + 6 27.508 || -0.338 -0.228 0.206 + 7 58.423 || -0.226 0.156 -0.091 + 8 79.417 || 0.053 0.323 0.454 + 9 89.734 || 0.023 -0.135 -0.148 + 10 101.047 || -0.130 -0.121 -0.060 + 11 161.435 || -0.083 -0.531 -0.495 + 12 223.671 || -0.236 0.038 -0.001 + 13 280.773 || -1.219 0.173 -0.026 + 14 287.477 || -0.038 -0.152 0.605 + 15 333.122 || 0.089 0.278 -0.301 + 16 449.519 || -0.086 -0.936 0.028 + 17 565.638 || -0.436 0.001 -0.052 + 18 624.931 || 1.091 -0.150 0.022 + 19 682.133 || 0.083 0.475 -0.952 + 20 746.822 || -2.850 0.392 -0.055 + 21 813.993 || 0.430 2.887 -1.684 + 22 896.698 || -0.357 0.049 -0.006 + 23 1073.139 || -0.328 -2.197 1.436 + 24 4232.973 || -0.115 -0.868 -0.090 ---------------------------------------------------------------------------- @@ -8954,40 +17668,40 @@ task dft frequencies numerical Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -76.262 || 0.001929 0.044 1.880 0.303 - 2 -45.680 || 0.010447 0.241 10.185 1.644 - 3 -30.890 || 0.020941 0.483 20.414 3.294 - 4 -18.440 || 0.029511 0.681 28.769 4.643 - 5 12.135 || 0.004745 0.109 4.626 0.746 - 6 14.108 || 0.023410 0.540 22.821 3.683 - 7 42.119 || 0.010414 0.240 10.152 1.638 - 8 59.038 || 0.001402 0.032 1.366 0.221 - 9 77.474 || 0.023677 0.546 23.081 3.725 - 10 104.977 || 0.000724 0.017 0.706 0.114 - 11 154.851 || 0.023764 0.548 23.166 3.739 - 12 228.433 || 0.002867 0.066 2.795 0.451 - 13 280.571 || 0.068262 1.575 66.545 10.739 - 14 284.869 || 0.018039 0.416 17.585 2.838 - 15 329.232 || 0.007042 0.162 6.864 1.108 - 16 443.169 || 0.041905 0.967 40.851 6.593 - 17 571.330 || 0.010370 0.239 10.110 1.632 - 18 629.948 || 0.071841 1.657 70.034 11.302 - 19 677.509 || 0.048526 1.120 47.306 7.634 - 20 751.419 || 0.376591 8.688 367.120 59.247 - 21 810.337 || 0.452821 10.447 441.433 71.240 - 22 890.184 || 0.013361 0.308 13.025 2.102 - 23 1066.502 || 0.250586 5.781 244.284 39.423 - 24 4239.964 || 0.012329 0.284 12.019 1.940 + 1 -59.961 || 0.006921 0.160 6.747 1.058 + 2 -8.651 || 0.021954 0.506 21.402 3.357 + 3 -1.213 || 0.024881 0.574 24.255 3.805 + 4 10.355 || 0.021017 0.485 20.488 3.214 + 5 13.799 || 0.006998 0.161 6.822 1.070 + 6 27.508 || 0.009073 0.209 8.845 1.387 + 7 58.423 || 0.003626 0.084 3.535 0.555 + 8 79.417 || 0.013573 0.313 13.232 2.076 + 9 89.734 || 0.001760 0.041 1.716 0.269 + 10 101.047 || 0.001520 0.035 1.482 0.232 + 11 161.435 || 0.023131 0.534 22.550 3.537 + 12 223.671 || 0.002473 0.057 2.411 0.378 + 13 280.773 || 0.065732 1.516 64.079 10.052 + 14 287.477 || 0.016935 0.391 16.509 2.590 + 15 333.122 || 0.007630 0.176 7.438 1.167 + 16 449.519 || 0.038307 0.884 37.344 5.858 + 17 565.638 || 0.008347 0.193 8.137 1.276 + 18 624.931 || 0.052605 1.214 51.282 8.045 + 19 682.133 || 0.049386 1.139 48.144 7.552 + 20 746.822 || 0.358745 8.277 349.723 54.862 + 21 813.993 || 0.492207 11.356 479.827 75.272 + 22 896.698 || 0.005643 0.130 5.501 0.863 + 23 1073.139 || 0.303324 6.998 295.695 46.387 + 24 4232.973 || 0.033580 0.775 32.735 5.135 ---------------------------------------------------------------------------- - - + + Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:6.0438D-34 + Projected Nuclear Hessian trans-rot subspace norm:1.6102D-33 (should be close to zero!) -------------------------------------------------------- @@ -8997,90 +17711,90 @@ task dft frequencies numerical 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 3.14852D+00 - 2 7.51848D-03 2.70533D+00 - 3 1.39231D-02 -1.41801D+00 2.60095D+00 - 4 -3.45090D+00 8.26939D-01 -9.78317D-01 2.85148D+01 - 5 1.73609D+00 -2.27775D+00 7.76343D-01 4.71024D+00 2.45247D+01 - 6 -1.35660D+00 3.28567D-01 -2.30516D+00 5.20667D+00 4.61608D+00 1.72831D+01 - 7 -1.71007D-02 -3.34999D-03 1.46895D-03 1.34868D-02 -2.59026D-01 4.18483D-02 1.57108D-01 - 8 1.02625D-02 -7.59465D-02 -1.89614D-02 -1.80785D-01 -6.16313D-01 2.93788D-01 -9.01093D-01 4.89929D+01 - 9 1.33843D-02 -3.60505D-02 4.80373D-03 -3.63587D-01 -7.22941D-01 4.28937D-01 -2.20364D+00 1.08987D+02 2.99624D+02 - 10 -3.39982D+00 -8.42493D-01 9.59753D-01 -5.86657D+00 -1.78820D+00 -1.22078D+00 9.63149D-03 1.67848D-01 3.18523D-01 2.86947D+01 - 11 -1.74845D+00 -2.34179D+00 7.87102D-01 1.63581D+00 2.17148D+00 1.68324D+00 2.40673D-01 -6.39169D-01 -9.21304D-01 -4.60806D+00 - 12 1.34055D+00 3.63434D-01 -2.30541D+00 1.20459D+00 1.64958D+00 1.64257D+00 -1.73630D-02 2.99872D-01 5.63089D-01 -5.30546D+00 - 13 -4.05869D-01 1.96948D-01 5.01089D-01 -1.26752D-01 1.46553D-01 1.45000D-01 1.06164D-02 -5.48186D-03 3.04172D-02 -1.52549D+00 - 14 1.86474D-02 3.78770D-02 3.34341D-02 -2.54705D-01 -8.66852D-02 -5.72403D-01 1.23510D-03 6.38432D-02 1.02987D-01 1.60327D+00 - 15 6.06134D-01 1.07141D-02 -3.81129D-01 -2.37905D-01 -5.36539D-01 3.61172D-01 -3.01250D-02 1.81388D-02 -8.33821D-03 1.59403D+00 - 16 2.55886D-01 1.17287D-02 -1.01325D-02 -3.52941D+00 -1.97421D+00 6.29210D-01 -1.53870D-01 7.85954D-03 -6.03353D-03 -3.59561D+00 - 17 1.48940D-03 -1.03278D+00 7.74073D-01 -1.37130D+00 -3.33235D+00 8.70816D-01 2.91302D-02 -1.11422D+00 2.67855D-01 1.33603D+00 - 18 -8.16503D-03 1.14824D+00 -1.03250D-01 3.15774D-01 4.43843D-01 -1.64487D+00 -8.52920D-03 1.14444D+00 -8.30103D-01 -3.03888D-01 - 19 -4.05358D-01 -2.07790D-01 -4.98836D-01 -1.48438D+00 -8.68548D-01 -9.86341D-01 9.91007D-03 4.97203D-03 -1.28524D-02 -1.36249D-01 - 20 -2.77507D-02 3.51813D-02 2.27847D-02 -1.54527D+00 -4.18169D+00 -3.13220D+00 8.40799D-04 6.05358D-02 7.20246D-02 2.58994D-01 - 21 -6.05609D-01 -3.97585D-03 -3.78962D-01 -1.53479D+00 -3.17753D+00 -3.59820D+00 2.14677D-02 1.13995D-02 1.76083D-02 2.42210D-01 - 22 2.58047D-02 -3.27382D-03 1.14816D-03 6.57320D-03 -1.29767D-01 1.11305D-01 2.16715D-01 8.67561D-01 2.18297D+00 3.93481D-03 - 23 2.35184D-03 8.97459D-02 6.19047D-03 2.01809D-02 -1.58559D-02 1.68352D-02 8.45948D-01 -4.49253D+01 -1.08417D+02 1.26861D-02 - 24 -1.39079D-02 3.80355D-02 2.11337D-02 3.77640D-01 1.03732D+00 -3.91785D-01 2.22063D+00 -1.12629D+02 -2.98462D+02 -3.67634D-01 + 1 3.07032D+00 + 2 -7.28508D-02 2.76128D+00 + 3 1.95078D-01 1.34954D+00 2.59646D+00 + 4 -3.55140D+00 -6.49820D-01 -1.02266D+00 2.68921D+01 + 5 -1.56443D+00 -2.03850D+00 -6.10081D-01 -5.16566D+00 2.63941D+01 + 6 -1.31147D+00 -9.09273D-02 -2.28921D+00 4.62447D+00 -5.53066D+00 1.74369D+01 + 7 -1.16534D-02 3.10352D-02 -2.48122D-02 -1.96718D-01 6.06707D-01 1.90237D-01 3.33099D+02 + 8 3.49653D-03 2.46751D-02 6.75339D-03 -7.83892D-02 -1.51433D-01 -7.02101D-02 -4.44792D+01 1.34556D+01 + 9 -9.15776D-03 4.23450D-04 1.05069D-02 -3.48082D-02 -2.07878D-02 -2.63720D-02 6.97585D+00 1.56185D+00 1.23143D+00 + 10 -2.94619D+00 9.06707D-01 7.92507D-01 -5.90193D+00 2.92708D+00 -1.51311D+00 1.70696D-01 -2.57157D-01 -7.25681D-02 3.00029D+01 + 11 1.83272D+00 -2.72985D+00 -7.85959D-01 -5.82014D-01 2.22439D+00 -1.32936D+00 2.09118D-01 -3.73397D-01 -1.60638D-01 4.42542D+00 + 12 1.20167D+00 -4.05249D-01 -2.20182D+00 7.89024D-01 -1.57113D+00 1.80285D+00 5.99975D-02 -1.79488D-01 -3.12623D-02 -5.47282D+00 + 13 -4.52451D-01 -1.19865D-01 5.11073D-01 -1.15910D-01 -1.57198D-01 1.92337D-01 -2.87529D-02 5.59201D-03 1.57949D-02 -1.98754D+00 + 14 5.83526D-02 7.73649D-02 -1.04628D-01 2.53929D-01 -1.59667D-01 4.92197D-01 -1.94673D-03 -3.10510D-03 8.53043D-03 -1.97437D+00 + 15 6.08167D-01 -1.01171D-01 -3.85676D-01 -1.63032D-01 5.20375D-01 3.56599D-01 6.64106D-03 -8.27465D-03 1.13213D-02 2.03953D+00 + 16 2.10571D-01 -1.54079D-01 -9.64058D-02 -3.05715D+00 2.04567D+00 4.63499D-01 -2.44380D-01 -8.30464D-01 -3.06227D-01 -3.98229D+00 + 17 -1.63642D-01 -1.06142D+00 -7.52841D-01 1.44755D+00 -3.91084D+00 -9.71120D-01 6.75470D-02 -1.42159D+00 -4.58033D-01 -1.38783D+00 + 18 -1.50366D-01 -1.13455D+00 -8.36131D-02 2.26806D-01 -5.03758D-01 -1.67215D+00 2.27880D-02 -5.19124D-01 -2.74838D-01 -4.46184D-01 + 19 -3.54502D-01 2.47114D-01 -5.20867D-01 -1.21092D+00 4.20355D-01 -5.59005D-01 3.83079D-02 -5.39703D-03 -1.53469D-03 -1.55148D-01 + 20 6.69775D-02 2.18692D-02 3.67042D-02 1.11644D+00 -4.56851D+00 3.25228D+00 -1.96140D-02 -7.60683D-03 -1.84912D-03 -2.71353D-01 + 21 -6.12301D-01 7.41654D-02 -4.32159D-01 -1.09171D+00 3.36624D+00 -3.66385D+00 3.09285D-02 5.26477D-03 1.44401D-02 2.81499D-01 + 22 -1.81870D-02 -2.49168D-02 2.04652D-02 1.43749D-01 -3.32204D-01 -9.68059D-02 -3.32423D+02 4.69962D+01 -6.07397D+00 -3.37691D-01 + 23 2.15053D-02 -3.19432D-03 -5.88256D-03 1.05605D-01 -2.94744D-01 -1.47276D-01 4.34602D+01 -9.21680D+00 -1.90668D-01 9.93779D-02 + 24 1.18940D-02 -2.50932D-04 8.27369D-03 3.17455D-02 -1.93307D-01 -3.54038D-02 -7.31987D+00 4.76606D-02 -5.44340D-01 2.07667D-02 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- - 11 2.43397D+01 - 12 4.53406D+00 1.72534D+01 - 13 9.16728D-01 1.04518D+00 1.19860D+00 - 14 -4.12430D+00 -3.12546D+00 -7.87596D-01 1.69744D+00 - 15 -3.14055D+00 -3.59618D+00 -1.10554D+00 1.29499D+00 1.85798D+00 - 16 1.96705D+00 -6.55650D-01 -1.16788D-01 2.85341D-01 2.75169D-02 2.75224D+00 - 17 -3.27840D+00 8.86166D-01 1.57874D-01 -8.24323D-02 -7.62873D-02 -2.30621D-02 4.79635D+00 - 18 4.70290D-01 -1.66469D+00 1.01663D-01 -8.37240D-02 -3.07128D-02 1.54849D-02 -1.64150D+00 1.75848D+00 - 19 -1.52968D-01 -1.27420D-01 -5.18991D-02 -2.32200D-02 -3.70566D-02 -9.47728D-02 -1.44264D-01 -1.08791D-01 1.16486D+00 - 20 -6.39199D-02 -5.82942D-01 2.72402D-02 -7.57733D-02 1.54763D-01 -2.82042D-01 -1.08660D-01 -7.70972D-02 7.69199D-01 1.73647D+00 - 21 -5.55424D-01 3.69009D-01 3.15262D-02 1.53125D-01 -2.12556D-01 -2.00365D-02 -4.77381D-02 -4.39081D-02 1.08212D+00 1.31069D+00 - 22 1.39660D-01 -1.10340D-01 -4.89438D-03 -1.25499D-02 1.68437D-02 -9.97590D-02 2.71444D-02 -3.86427D-03 -6.21296D-03 1.43088D-03 - 23 7.23336D-03 3.96396D-03 1.21899D-02 -1.40159D-02 6.84713D-03 2.05082D-02 -1.70092D+00 -3.32810D-01 -2.28141D-02 -2.76114D-03 - 24 1.13814D+00 -4.69240D-01 2.28143D-02 -9.32329D-02 -1.14326D-02 -1.38538D-03 5.91084D-01 -3.07329D-02 -2.75467D-02 -8.01309D-02 + 11 2.37188D+01 + 12 -3.94315D+00 1.70248D+01 + 13 -1.28381D+00 1.48851D+00 1.46499D+00 + 14 -3.88511D+00 2.90049D+00 8.36124D-01 1.54278D+00 + 15 2.90171D+00 -3.55904D+00 -1.28322D+00 -1.11351D+00 1.82536D+00 + 16 -1.99624D+00 -7.88047D-01 -1.53040D-01 -2.69332D-01 1.67559D-02 2.78982D+00 + 17 -2.94613D+00 -8.60479D-01 -1.45533D-01 -3.21894D-02 5.91430D-02 2.68545D-01 4.95934D+00 + 18 -4.99889D-01 -1.71049D+00 1.20574D-01 7.49174D-02 -3.03246D-02 2.55108D-01 1.69971D+00 1.63746D+00 + 19 1.33907D-01 -7.29901D-02 -6.61480D-02 2.96705D-02 -4.51909D-02 -3.24406D-02 1.46250D-01 -9.43604D-02 9.64151D-01 + 20 -1.24220D-01 5.17304D-01 -1.97375D-02 -4.81735D-02 -1.40774D-01 2.67525D-01 -1.47847D-01 1.16019D-01 -6.29932D-01 1.95153D+00 + 21 4.65575D-01 3.60071D-01 9.59126D-03 -1.46896D-01 -2.06597D-01 -1.74284D-03 6.89399D-02 -3.26325D-02 9.05559D-01 -1.44702D+00 + 22 -5.87088D-01 -2.02343D-01 3.89704D-02 -5.31753D-03 -2.70092D-02 -1.43228D-01 -4.05934D-01 -1.48931D-01 -2.06587D-02 6.08599D-03 + 23 -1.54016D-02 1.55941D-02 -1.83476D-02 -1.47938D-02 6.45662D-03 4.83793D-01 -1.53097D+00 -4.72163D-01 -2.97014D-03 1.07817D-02 + 24 -5.86628D-02 -3.34923D-02 -2.79204D-03 2.70292D-03 1.76625D-02 1.72433D-01 -5.46594D-01 -2.76183D-01 -1.32671D-02 1.86537D-02 21 22 23 24 ----- ----- ----- ----- ----- - 21 1.85908D+00 - 22 -1.64531D-02 -2.79080D-03 - 23 -4.22567D-03 -9.11098D-01 4.92292D+01 - 24 -1.69999D-02 -2.17780D+00 1.09251D+02 2.99424D+02 + 21 1.91379D+00 + 22 -1.51817D-02 3.32994D+02 + 23 -9.16195D-03 -4.49421D+01 1.35854D+01 + 24 1.12871D-02 6.82339D+00 1.59080D+00 1.24372D+00 center of mass -------------- - x = 0.00580216 y = -0.48696955 z = 0.02428617 + x = 0.07783074 y = 0.51563857 z = 0.01930868 moments of inertia (a.u.) ------------------ - 293.200073380462 0.084625529460 -0.001921478292 - 0.084625529460 284.468151947838 1.549408875885 - -0.001921478292 1.549408875885 411.270720363430 + 292.532871615974 -1.280676074934 -2.399724745572 + -1.280676074934 283.444065247368 0.468552033121 + -2.399724745572 0.468552033121 414.441968756580 Rotational Constants -------------------- - A= 0.211638 cm-1 ( 0.304493 K) - B= 0.205321 cm-1 ( 0.295404 K) - C= 0.146369 cm-1 ( 0.210588 K) + A= 0.212521 cm-1 ( 0.305764 K) + B= 0.205699 cm-1 ( 0.295949 K) + C= 0.145239 cm-1 ( 0.208962 K) Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 16.550 kcal/mol ( 0.026374 au) - Thermal correction to Energy = 21.929 kcal/mol ( 0.034946 au) - Thermal correction to Enthalpy = 22.521 kcal/mol ( 0.035890 au) + Zero-Point correction to Energy = 16.711 kcal/mol ( 0.026630 au) + Thermal correction to Energy = 22.540 kcal/mol ( 0.035919 au) + Thermal correction to Enthalpy = 23.132 kcal/mol ( 0.036863 au) - Total Entropy = 85.192 cal/mol-K + Total Entropy = 88.275 cal/mol-K - Translational = 36.314 cal/mol-K (mol. weight = 32.0953) - - Rotational = 25.031 cal/mol-K (symmetry # = 1) - - Vibrational = 23.846 cal/mol-K + - Rotational = 25.033 cal/mol-K (symmetry # = 1) + - Vibrational = 26.927 cal/mol-K - Cv (constant volume heat capacity) = 27.069 cal/mol-K + Cv (constant volume heat capacity) = 28.999 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - - Vibrational = 21.110 cal/mol-K + - Vibrational = 23.040 cal/mol-K @@ -9091,119 +17805,119 @@ task dft frequencies numerical 1 2 3 4 5 6 - P.Frequency -71.34 0.00 0.00 0.00 0.00 0.00 + P.Frequency -0.00 -0.00 -0.00 -0.00 -0.00 0.00 - 1 0.01142 0.14889 -0.05236 -0.02022 0.14808 -0.11484 - 2 0.00699 -0.02763 0.10970 0.03364 0.15688 0.10855 - 3 -0.00270 -0.10139 -0.08270 -0.00982 0.11128 0.05393 - 4 0.01277 0.05614 0.01952 -0.06919 0.10609 -0.12304 - 5 0.01635 -0.01116 0.17758 -0.02893 0.08805 0.09458 - 6 0.00283 0.05778 -0.11990 -0.00192 0.10185 0.05152 - 7 0.59711 -0.11499 0.20584 -0.25414 0.01611 -0.11089 - 8 0.03521 0.04736 0.13273 0.12275 0.01558 0.00312 - 9 0.03563 0.02701 -0.04870 0.14147 -0.12055 -0.12071 - 10 0.01241 0.05590 0.02072 -0.07109 0.10575 -0.12255 - 11 -0.00928 0.01116 0.05837 0.16242 0.12185 0.04477 - 12 -0.02050 -0.19867 -0.02915 0.05509 0.00913 -0.02771 - 13 -0.00458 -0.04987 0.00648 0.04258 0.08025 -0.18077 - 14 -0.02942 0.05372 0.04414 0.24869 0.05810 -0.01905 - 15 -0.00327 -0.29134 -0.02118 0.01949 0.06259 0.01064 - 16 0.02080 0.00526 0.08866 -0.14838 0.07614 -0.11245 - 17 0.00249 0.01315 0.12227 0.08204 0.08001 0.05122 - 18 -0.01055 -0.03105 -0.06412 0.07294 -0.01555 -0.04160 - 19 -0.00416 -0.04953 0.00479 0.04526 0.08073 -0.18147 - 20 0.01365 0.02226 0.21216 -0.02102 0.01044 0.05115 - 21 0.00849 0.07013 -0.14910 -0.06087 0.19328 0.12231 - 22 -0.78572 -0.04924 0.19376 -0.28791 0.03684 -0.08534 - 23 0.00150 0.02514 0.12668 0.09534 0.05699 0.03447 - 24 0.03796 0.03583 -0.04651 0.15152 -0.13596 -0.13230 + 1 -0.11843 -0.01216 0.05534 0.17360 -0.09995 0.05191 + 2 0.02475 0.07115 0.01729 -0.03688 -0.16349 -0.14522 + 3 0.03041 0.02169 -0.09944 -0.02693 -0.05106 0.14985 + 4 -0.13997 0.01553 -0.02379 0.10548 -0.04964 0.00991 + 5 0.07188 -0.07180 -0.00149 0.01668 -0.17978 -0.09064 + 6 0.02388 0.10147 0.04290 0.03517 -0.11708 0.16945 + 7 -0.28784 0.16560 -0.11064 -0.10918 0.06066 -0.03336 + 8 0.00910 -0.12879 -0.01626 -0.04916 -0.15040 -0.01842 + 9 0.13877 0.34839 0.04381 0.12575 -0.15022 -0.06976 + 10 -0.16029 0.03458 -0.01770 0.08598 -0.04377 0.01364 + 11 -0.06576 0.06583 0.00835 -0.13351 -0.12351 -0.08612 + 12 0.09301 0.09537 -0.19131 -0.02120 -0.02507 0.01561 + 13 -0.07340 -0.03938 -0.12913 0.12206 -0.02491 -0.04818 + 14 -0.14216 0.01048 -0.00738 -0.21394 -0.08820 -0.00643 + 15 0.07233 -0.00475 -0.27597 -0.07742 0.02120 0.05511 + 16 -0.20520 0.08090 -0.05260 0.01605 -0.00588 -0.00407 + 17 -0.00118 -0.04194 -0.00321 -0.06208 -0.14857 -0.06293 + 18 0.09332 0.19490 -0.04126 0.04991 -0.09671 0.02130 + 19 -0.04473 -0.06624 -0.13772 0.14958 -0.03320 -0.05344 + 20 0.05202 -0.18369 -0.02125 -0.00205 -0.16758 -0.01281 + 21 -0.02519 0.00386 0.05442 0.00211 -0.10861 0.27213 + 22 -0.29357 0.17097 -0.10895 -0.11469 0.06233 -0.03231 + 23 -0.02977 -0.08995 -0.01349 -0.09157 -0.13451 -0.01713 + 24 0.15829 0.34666 -0.02231 0.10983 -0.12424 -0.11319 7 8 9 10 11 12 - P.Frequency 0.00 47.59 76.98 102.05 151.32 228.67 + P.Frequency 72.43 75.77 83.33 92.53 161.39 223.74 - 1 0.00243 -0.00051 -0.00006 0.01365 0.00078 -0.12789 - 2 -0.07330 0.10386 -0.05542 -0.00006 -0.01379 0.00052 - 3 0.06620 0.00304 -0.16950 -0.00417 -0.13301 0.00055 - 4 0.02134 0.00334 -0.00932 0.05659 0.00937 0.05244 - 5 0.04018 0.02010 0.04583 0.05174 0.05534 0.03544 - 6 0.15857 -0.09100 -0.07344 -0.00034 -0.09123 -0.14891 - 7 0.10790 -0.03990 0.00008 -0.69529 0.01035 -0.07622 - 8 0.09615 0.36848 0.10090 -0.00032 0.03766 0.00378 - 9 0.34506 0.42016 0.05434 0.00360 -0.12682 0.00093 - 10 0.02236 -0.00598 0.00637 0.05738 -0.01254 0.05375 - 11 -0.06244 0.02808 0.04873 -0.04806 0.05703 -0.03420 - 12 0.10810 -0.09284 -0.07277 -0.00554 -0.09325 0.14720 - 13 -0.04868 -0.04930 0.20229 0.02146 -0.08757 -0.06409 - 14 0.00057 -0.10010 -0.00867 -0.11959 -0.11443 0.14044 - 15 0.01060 0.01143 0.09983 0.03672 0.01660 -0.02836 - 16 0.06030 -0.00448 -0.00189 0.09928 -0.00482 0.25868 - 17 0.01890 0.02068 0.04414 0.00590 0.19586 0.00364 - 18 0.21880 -0.13129 -0.02751 0.00007 0.16971 0.00119 - 19 -0.05011 0.05112 -0.20284 0.01585 0.08986 -0.06081 - 20 0.14522 -0.10349 -0.01782 0.11344 -0.11446 -0.14558 - 21 0.08174 0.00978 0.10077 -0.03311 0.01709 0.02646 - 22 0.13190 0.06454 0.02024 -0.46459 0.00505 -0.07100 - 23 0.04687 0.13360 0.06752 -0.00123 0.17593 0.00176 - 24 0.36374 0.50882 0.06687 0.00565 -0.17878 0.00179 + 1 -0.00927 0.01494 0.00216 0.00864 0.00411 0.12319 + 2 -0.06411 0.09638 0.00384 -0.00436 0.00426 -0.01654 + 3 0.02046 -0.08426 -0.13394 -0.01312 -0.14428 0.00242 + 4 -0.03630 -0.03322 -0.00162 0.01129 0.00595 -0.04735 + 5 0.04627 0.03038 -0.05367 -0.01725 -0.05655 0.03833 + 6 -0.03745 0.02735 -0.09088 -0.00332 -0.10176 0.15141 + 7 0.42386 0.33038 -0.14622 -0.05978 -0.02083 0.01008 + 8 -0.27196 0.03767 -0.15471 0.23362 -0.12945 -0.05695 + 9 0.18809 -0.39650 0.37740 -0.59802 -0.11816 -0.01433 + 10 -0.05385 -0.03017 0.01484 0.01647 -0.01565 -0.05001 + 11 -0.04746 -0.03486 -0.03250 0.00523 -0.05315 -0.02508 + 12 -0.04847 0.01963 -0.08554 -0.01743 -0.10171 -0.15334 + 13 -0.05534 0.10033 0.17519 0.01964 -0.05888 0.08576 + 14 -0.02311 -0.13310 0.03845 0.02655 0.13516 0.14298 + 15 -0.02736 0.02600 0.10004 0.00280 0.02257 0.02807 + 16 -0.09325 -0.06771 0.02190 0.02306 -0.02922 -0.24505 + 17 0.01095 -0.00188 -0.03108 -0.00368 -0.19814 0.03360 + 18 -0.08693 0.08484 -0.09477 -0.01566 0.15810 -0.00513 + 19 0.04681 -0.13456 -0.16020 -0.02495 0.09148 0.04514 + 20 0.13397 0.01586 0.04252 -0.01422 0.11263 -0.16112 + 21 0.02140 0.05405 0.07811 0.01676 0.02484 -0.02513 + 22 0.43934 0.33869 -0.13881 -0.15166 -0.02165 0.02436 + 23 -0.12849 0.12510 -0.13313 -0.25149 -0.13613 0.05129 + 24 0.40201 -0.21181 0.15103 0.68299 -0.10466 0.01460 13 14 15 16 17 18 - P.Frequency 280.58 285.23 329.84 442.87 570.84 629.73 + P.Frequency 280.74 287.45 332.59 449.13 565.36 624.90 - 1 -0.23202 0.00183 0.00232 0.00085 0.00077 0.01902 - 2 0.00042 0.16916 -0.16202 0.12012 0.00023 0.00016 - 3 0.00086 0.11719 0.16869 -0.10755 -0.00378 0.00012 - 4 -0.09688 -0.02977 0.03491 -0.05472 -0.00687 0.20137 - 5 0.12826 -0.05264 -0.05549 -0.04342 -0.00120 0.17372 - 6 0.09106 -0.04159 0.01722 0.08140 0.01922 -0.60916 - 7 -0.00672 0.00235 -0.00305 -0.00532 -0.00451 -0.00499 - 8 0.00407 -0.08094 0.47976 0.38498 0.59253 -0.01017 - 9 0.00068 0.02557 -0.18166 -0.14883 -0.36559 0.00713 - 10 -0.09316 0.03144 -0.03360 0.05600 0.01133 0.20666 - 11 -0.13071 -0.04833 -0.05604 -0.04358 -0.01011 -0.16775 - 12 -0.09264 -0.04221 0.01751 0.08576 0.03778 0.61056 - 13 0.14450 0.13411 0.03621 -0.01439 0.00088 0.00811 - 14 -0.03213 -0.08325 -0.01210 0.00688 -0.00341 -0.02416 - 15 -0.13419 -0.11893 -0.03454 0.01420 -0.00310 -0.05198 - 16 -0.02350 -0.00185 -0.00130 0.00212 -0.00214 -0.09099 - 17 -0.00115 0.02803 0.06613 -0.23274 0.02200 -0.00034 - 18 0.00159 0.13197 -0.05297 0.09898 0.03626 -0.00113 - 19 0.14127 -0.13479 -0.03623 0.01288 -0.00057 0.00750 - 20 0.03215 -0.08482 -0.01248 0.00825 -0.00289 0.02353 - 21 0.13174 -0.12224 -0.03498 0.01244 -0.00170 0.05179 - 22 -0.01393 0.00085 -0.00523 -0.00617 0.00744 -0.01070 - 23 0.00333 -0.02082 0.47042 0.38075 -0.69211 0.00988 - 24 0.00098 0.00257 -0.17468 -0.14411 0.11589 -0.00017 + 1 0.23360 -0.02468 0.01624 -0.01454 0.00277 0.02135 + 2 -0.02987 -0.17410 0.15947 -0.11649 0.00026 -0.00293 + 3 0.00559 0.11370 0.17484 -0.10327 -0.00003 0.00046 + 4 0.11124 -0.02523 0.04087 -0.05197 -0.01608 0.17897 + 5 0.11346 0.05211 0.05171 0.06106 -0.00308 -0.20583 + 6 -0.08748 -0.03944 0.01245 0.09569 0.00656 -0.60629 + 7 0.00150 0.01007 -0.06578 -0.05369 0.21147 -0.01022 + 8 0.00088 0.07027 -0.45966 -0.39332 0.62865 -0.00820 + 9 0.00040 0.01599 -0.16544 -0.14194 0.22716 -0.00178 + 10 0.07236 0.04059 -0.02723 0.06186 -0.01455 0.20348 + 11 -0.13764 0.04132 0.06335 0.04551 0.01022 0.15290 + 12 0.09283 -0.03747 0.01015 0.09790 -0.00317 0.61414 + 13 -0.14702 0.14445 0.04527 -0.01375 0.00147 0.01262 + 14 -0.00793 0.06301 0.00997 -0.00448 0.00064 0.02275 + 15 0.13080 -0.11634 -0.04038 0.01165 0.00003 -0.05196 + 16 0.02060 -0.00599 -0.00792 0.02962 -0.03750 -0.09022 + 17 -0.00231 -0.02187 -0.07307 0.22787 0.00407 0.01241 + 18 -0.00082 0.13300 -0.05003 0.09246 -0.00114 -0.00186 + 19 -0.13377 -0.11884 -0.03696 0.01231 0.00107 0.00390 + 20 0.04509 0.09934 0.01927 -0.00878 -0.00120 -0.02493 + 21 -0.13578 -0.12337 -0.04005 0.01274 0.00008 0.05226 + 22 -0.00006 0.00982 -0.06355 -0.05114 0.04329 -0.00774 + 23 -0.01130 0.07036 -0.46043 -0.39628 -0.66209 0.01032 + 24 -0.00436 0.01228 -0.16613 -0.14622 -0.22323 0.00159 19 20 21 22 23 24 - P.Frequency 675.70 752.02 811.35 891.36 1066.37 4239.96 + P.Frequency 682.30 746.63 814.02 896.48 1073.17 4232.97 - 1 -0.00008 -0.09994 0.00037 -0.03495 -0.00002 -0.00001 - 2 0.02695 -0.00068 -0.05192 -0.00036 0.00437 0.00005 - 3 -0.06832 -0.00050 0.02280 0.00013 0.01514 0.00001 - 4 -0.14480 0.42497 -0.44464 0.47259 -0.52256 0.00085 - 5 -0.22595 -0.52253 0.50710 0.40089 -0.36787 0.00201 - 6 0.59506 0.01655 0.10854 0.26324 -0.26140 -0.00089 - 7 0.00216 0.01357 -0.00042 -0.00501 0.00022 0.00492 - 8 -0.03121 0.00186 -0.00699 -0.00035 0.00187 -0.24900 - 9 0.02149 -0.00227 0.00626 0.00033 -0.00329 -0.65884 - 10 0.14552 0.41392 0.43441 0.48244 0.52879 -0.00077 - 11 -0.22858 0.52423 0.52206 -0.38882 -0.35789 0.00232 - 12 0.59124 -0.01099 0.10686 -0.26491 -0.26095 -0.00111 - 13 0.00747 -0.00096 0.00316 -0.01936 -0.01404 0.00000 - 14 -0.02571 -0.03119 -0.03067 0.04028 0.03287 -0.00009 - 15 -0.02110 -0.01987 -0.02609 0.03830 0.03000 -0.00001 - 16 -0.00092 -0.02087 0.00051 -0.06336 -0.00027 0.00000 - 17 0.09207 -0.00007 -0.03353 -0.00101 0.03302 0.00003 - 18 -0.06352 0.00035 -0.00277 0.00010 0.00045 0.00009 - 19 -0.00684 -0.00170 -0.00257 -0.01867 0.01343 -0.00001 - 20 -0.02666 0.03165 -0.03026 -0.04069 0.03308 -0.00007 - 21 -0.02130 0.01975 -0.02618 -0.03833 0.03011 -0.00002 - 22 -0.00029 0.00704 0.00038 -0.00091 -0.00021 -0.00487 - 23 0.02180 -0.00155 -0.00314 0.00069 0.00449 0.24522 - 24 0.00518 -0.00137 0.00279 -0.00001 -0.00133 0.66028 + 1 -0.00178 -0.09986 0.00668 -0.02747 -0.00113 -0.00000 + 2 -0.02235 0.01377 0.05198 0.00376 -0.00605 -0.00002 + 3 -0.06449 -0.00201 0.02144 -0.00055 0.01385 0.00002 + 4 -0.11688 0.51532 -0.51794 0.38554 -0.45555 0.00035 + 5 0.23712 0.42913 -0.44077 -0.48284 0.44500 -0.00099 + 6 0.59564 0.02529 0.09065 0.27008 -0.26348 -0.00028 + 7 0.00124 0.00876 0.00091 -0.00545 -0.00094 -0.69747 + 8 0.01647 0.00779 0.00247 -0.00546 -0.00047 0.09730 + 9 0.00605 0.00462 0.00219 -0.00283 -0.00074 -0.01321 + 10 0.15286 0.38090 0.37695 0.51038 0.56956 -0.00061 + 11 0.19983 -0.55225 -0.56307 0.36047 0.30476 -0.00090 + 12 0.60119 -0.00734 0.10797 -0.25176 -0.24278 -0.00029 + 13 0.01164 0.00130 0.00667 -0.02533 -0.01874 0.00003 + 14 0.02369 0.02915 0.02950 -0.03875 -0.03122 0.00000 + 15 -0.02257 -0.01774 -0.02427 0.03879 0.02952 -0.00002 + 16 -0.01169 -0.02507 0.00433 -0.06208 -0.00488 -0.00003 + 17 -0.09540 0.00338 0.03206 0.00855 -0.03533 -0.00018 + 18 -0.06389 -0.00052 -0.00189 -0.00131 -0.00048 -0.00007 + 19 -0.00392 -0.00730 0.00244 -0.01244 0.00843 -0.00002 + 20 0.02585 -0.02832 0.03023 0.04411 -0.03496 0.00001 + 21 -0.02289 0.01765 -0.02445 -0.03953 0.03004 -0.00002 + 22 0.00285 0.00650 0.00000 -0.00413 0.00055 0.69790 + 23 0.02146 -0.00981 0.00061 0.00475 -0.00056 -0.09413 + 24 0.00732 -0.00427 0.00225 0.00264 -0.00070 0.01438 @@ -9211,30 +17925,30 @@ task dft frequencies numerical Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -71.339 || 0.085 0.020 -0.023 - 2 0.000 || -0.038 0.097 -0.367 - 3 0.000 || 0.207 0.618 -0.386 - 4 0.000 || -0.272 0.452 0.079 - 5 0.000 || 0.417 0.342 0.303 - 6 0.000 || 0.711 -0.209 -0.087 - 7 0.000 || 0.039 0.163 0.573 - 8 47.589 || -0.014 0.014 -0.011 - 9 76.977 || -0.006 0.456 -0.564 - 10 102.053 || -0.094 0.016 -0.015 - 11 151.320 || -0.003 0.613 -0.530 - 12 228.666 || -0.256 -0.002 0.001 - 13 280.583 || 1.257 0.008 0.006 - 14 285.232 || -0.013 0.172 0.621 - 15 329.840 || -0.005 0.235 0.316 - 16 442.871 || 0.003 -0.981 -0.010 - 17 570.838 || -0.009 -0.208 -0.438 - 18 629.733 || -1.281 -0.014 0.000 - 19 675.698 || 0.023 -0.619 -0.897 - 20 752.019 || -2.947 -0.023 0.000 - 21 811.349 || 0.021 -2.700 -1.756 - 22 891.360 || -0.568 -0.009 -0.002 - 23 1066.369 || -0.018 1.940 1.422 - 24 4239.964 || -0.005 0.498 -0.192 + 1 -0.000 || -0.613 -0.086 0.253 + 2 -0.000 || 0.028 -0.247 0.384 + 3 -0.000 || 0.386 0.032 0.385 + 4 -0.000 || 0.418 -0.388 -0.002 + 5 -0.000 || 0.145 0.687 0.322 + 6 0.000 || -0.101 -0.224 0.491 + 7 72.428 || -0.069 0.041 0.023 + 8 75.772 || -0.046 -0.202 -0.233 + 9 83.334 || -0.043 -0.315 -0.431 + 10 92.531 || 0.033 0.003 -0.018 + 11 161.387 || -0.080 -0.526 -0.496 + 12 223.738 || 0.237 -0.038 -0.001 + 13 280.740 || -1.220 0.171 -0.024 + 14 287.451 || -0.033 -0.153 0.606 + 15 332.592 || 0.085 0.270 -0.300 + 16 449.133 || -0.088 -0.940 0.030 + 17 565.363 || -0.427 0.004 -0.055 + 18 624.898 || -1.093 0.151 -0.022 + 19 682.304 || 0.086 0.478 -0.954 + 20 746.632 || -2.850 0.393 -0.056 + 21 814.017 || 0.431 2.886 -1.683 + 22 896.480 || -0.355 0.046 -0.005 + 23 1073.166 || -0.328 -2.197 1.436 + 24 4232.973 || -0.115 -0.868 -0.090 ---------------------------------------------------------------------------- @@ -9245,156 +17959,43 @@ task dft frequencies numerical Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -71.339 || 0.000354 0.008 0.345 0.056 - 2 0.000 || 0.006311 0.146 6.152 0.993 - 3 0.000 || 0.024836 0.573 24.212 3.907 - 4 0.000 || 0.012344 0.285 12.034 1.942 - 5 0.000 || 0.016583 0.383 16.166 2.609 - 6 0.000 || 0.024166 0.558 23.558 3.802 - 7 0.000 || 0.015442 0.356 15.054 2.429 - 8 47.589 || 0.000022 0.001 0.021 0.003 - 9 76.977 || 0.022791 0.526 22.218 3.586 - 10 102.053 || 0.000407 0.009 0.397 0.064 - 11 151.320 || 0.028487 0.657 27.771 4.482 - 12 228.666 || 0.002851 0.066 2.779 0.449 - 13 280.583 || 0.068469 1.580 66.747 10.772 - 14 285.232 || 0.017976 0.415 17.524 2.828 - 15 329.840 || 0.006740 0.155 6.571 1.060 - 16 442.871 || 0.041727 0.963 40.678 6.565 - 17 570.838 || 0.010191 0.235 9.934 1.603 - 18 629.733 || 0.071085 1.640 69.297 11.183 - 19 675.698 || 0.051522 1.189 50.226 8.106 - 20 752.019 || 0.376412 8.684 366.945 59.219 - 21 811.349 || 0.449580 10.372 438.273 70.730 - 22 891.360 || 0.013983 0.323 13.631 2.200 - 23 1066.369 || 0.250885 5.788 244.575 39.471 - 24 4239.964 || 0.012340 0.285 12.029 1.941 + 1 -0.000 || 0.019403 0.448 18.915 2.967 + 2 -0.000 || 0.009077 0.209 8.849 1.388 + 3 -0.000 || 0.012937 0.298 12.611 1.978 + 4 -0.000 || 0.014079 0.325 13.725 2.153 + 5 -0.000 || 0.025843 0.596 25.193 3.952 + 6 0.000 || 0.013095 0.302 12.766 2.003 + 7 72.428 || 0.000304 0.007 0.297 0.047 + 8 75.772 || 0.004219 0.097 4.113 0.645 + 9 83.334 || 0.012419 0.287 12.106 1.899 + 10 92.531 || 0.000061 0.001 0.059 0.009 + 11 161.387 || 0.022951 0.529 22.373 3.510 + 12 223.738 || 0.002490 0.057 2.428 0.381 + 13 280.740 || 0.065774 1.517 64.120 10.059 + 14 287.451 || 0.016989 0.392 16.562 2.598 + 15 332.592 || 0.007372 0.170 7.187 1.127 + 16 449.133 || 0.038671 0.892 37.698 5.914 + 17 565.363 || 0.008037 0.185 7.835 1.229 + 18 624.898 || 0.052781 1.218 51.453 8.072 + 19 682.304 || 0.049648 1.145 48.399 7.593 + 20 746.632 || 0.358915 8.280 349.888 54.888 + 21 814.017 || 0.491827 11.347 479.457 75.214 + 22 896.480 || 0.005552 0.128 5.413 0.849 + 23 1073.166 || 0.303339 6.998 295.710 46.389 + 24 4232.973 || 0.033586 0.775 32.741 5.136 ---------------------------------------------------------------------------- - - - - =============================================================================== - Negative Nuclear Hessian Mode 1 Eigenvalue = -71.34 cm**(-1) - ------------------------------------------------------------------------------- - Raw step length: 0.524 angstroms ; The Raw step for this mode is: - 1 li 3.0000 -0.00604422 -0.00369993 0.00143041 - 2 h 1.0000 -0.00675742 -0.00865349 -0.00149814 - 3 h 1.0000 -0.31597853 -0.01863457 -0.01885264 - 4 h 1.0000 -0.00656728 0.00491243 0.01084619 - 5 li 3.0000 0.00242566 0.01556705 0.00172856 - 6 li 3.0000 -0.01100529 -0.00131752 0.00558460 - 7 li 3.0000 0.00220138 -0.00722110 -0.00449266 - 8 h 1.0000 0.41578257 -0.00079583 -0.02008821 - - - Geometry after 100.0% step for mode 1; Step length = 0.524 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.786 - 1 li 3.0000 0.00398269 -0.94736835 1.43368591 - 2 h 1.0000 -1.37962688 0.01555587 0.52479494 - 3 h 1.0000 -0.34538559 3.11541151 -1.04938710 - 4 h 1.0000 1.36659301 0.05650776 0.53689167 - 5 li 3.0000 1.95049858 -1.20169373 -0.71117653 - 6 li 3.0000 -0.02337008 1.28623694 0.09832963 - 7 li 3.0000 -1.92033447 -1.26309770 -0.71708819 - 8 h 1.0000 0.38117645 3.40566739 -0.32528720 - - - Geometry after -100.0% step for mode 1; Step length = 0.524 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.786 - 1 li 3.0000 0.01607113 -0.93996849 1.43082509 - 2 h 1.0000 -1.36611204 0.03286285 0.52779123 - 3 h 1.0000 0.28657147 3.15268065 -1.01168181 - 4 h 1.0000 1.37972757 0.04668289 0.51519928 - 5 li 3.0000 1.94564726 -1.23282784 -0.71463365 - 6 li 3.0000 -0.00135950 1.28887198 0.08716042 - 7 li 3.0000 -1.92473724 -1.24865550 -0.70810287 - 8 h 1.0000 -0.45038869 3.40725905 -0.28511078 - - - Geometry after 50.0% step for mode 1; Step length = 0.262 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.393 - 1 li 3.0000 0.00700480 -0.94551839 1.43297070 - 2 h 1.0000 -1.37624817 0.01988262 0.52554401 - 3 h 1.0000 -0.18739633 3.12472880 -1.03996078 - 4 h 1.0000 1.36987665 0.05405154 0.53146857 - 5 li 3.0000 1.94928575 -1.20947725 -0.71204081 - 6 li 3.0000 -0.01786743 1.28689570 0.09553733 - 7 li 3.0000 -1.92143517 -1.25948715 -0.71484186 - 8 h 1.0000 0.17328517 3.40606530 -0.31524309 - - - Geometry after -50.0% step for mode 1; Step length = 0.262 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.393 - 1 li 3.0000 0.01304902 -0.94181846 1.43154029 - 2 h 1.0000 -1.36949075 0.02853611 0.52704216 - 3 h 1.0000 0.12858220 3.14336337 -1.02110813 - 4 h 1.0000 1.37644393 0.04913911 0.52062238 - 5 li 3.0000 1.94686009 -1.22504431 -0.71376937 - 6 li 3.0000 -0.00686214 1.28821322 0.08995272 - 7 li 3.0000 -1.92363655 -1.25226605 -0.71034920 - 8 h 1.0000 -0.24249740 3.40686113 -0.29515489 - - - Geometry after 25.5% step for mode 1; Step length = 0.133 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.200 - 1 li 3.0000 0.00848838 -0.94461022 1.43261960 - 2 h 1.0000 -1.37458953 0.02200666 0.52591174 - 3 h 1.0000 -0.10983788 3.12930274 -1.03533330 - 4 h 1.0000 1.37148862 0.05284576 0.52880632 - 5 li 3.0000 1.94869036 -1.21329826 -0.71246509 - 6 li 3.0000 -0.01516613 1.28721909 0.09416656 - 7 li 3.0000 -1.92197551 -1.25771470 -0.71373911 - 8 h 1.0000 0.07122933 3.40626064 -0.31031235 - - - Geometry after -25.5% step for mode 1; Step length = 0.133 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.200 - 1 li 3.0000 0.01156544 -0.94272662 1.43189139 - 2 h 1.0000 -1.37114939 0.02641207 0.52667443 - 3 h 1.0000 0.05102375 3.13878942 -1.02573560 - 4 h 1.0000 1.37483196 0.05034489 0.52328463 - 5 li 3.0000 1.94745548 -1.22122330 -0.71334508 - 6 li 3.0000 -0.00956344 1.28788983 0.09132349 - 7 li 3.0000 -1.92309621 -1.25403850 -0.71145194 - 8 h 1.0000 -0.14044157 3.40666579 -0.30008563 - - - Geometry after 12.7% step for mode 1; Step length = 0.067 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.100 - 1 li 3.0000 0.00925765 -0.94413932 1.43243755 - 2 h 1.0000 -1.37372950 0.02310801 0.52610241 - 3 h 1.0000 -0.06962247 3.13167441 -1.03293388 - 4 h 1.0000 1.37232445 0.05222054 0.52742590 - 5 li 3.0000 1.94838164 -1.21527952 -0.71268509 - 6 li 3.0000 -0.01376546 1.28738677 0.09345579 - 7 li 3.0000 -1.92225568 -1.25679565 -0.71316732 - 8 h 1.0000 0.01831161 3.40636193 -0.30775567 - - - Geometry after -12.7% step for mode 1; Step length = 0.067 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.100 - 1 li 3.0000 0.01079617 -0.94319752 1.43207345 - 2 h 1.0000 -1.37200943 0.02531071 0.52648376 - 3 h 1.0000 0.01080834 3.13641775 -1.02813503 - 4 h 1.0000 1.37399612 0.05097011 0.52466505 - 5 li 3.0000 1.94776420 -1.21924204 -0.71312509 - 6 li 3.0000 -0.01096411 1.28772214 0.09203426 - 7 li 3.0000 -1.92281603 -1.25495755 -0.71202374 - 8 h 1.0000 -0.08752384 3.40656450 -0.30264231 - - vib:animation F - Task times cpu: 320.5s wall: 320.5s - - + Task times cpu: 178.9s wall: 178.9s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -9408,18 +18009,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 29 69 + maximum number of blocks 28 70 current total bytes 0 0 - maximum total bytes 270402232 42965032 - maximum total K-bytes 270403 42966 - maximum total M-bytes 271 43 - - + maximum total bytes 3244728 42965064 + maximum total K-bytes 3245 42966 + maximum total M-bytes 4 43 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -9445,27 +18046,28 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, - A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, - K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, - M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, - D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 499.2s wall: 499.2s + Total times cpu: 407.8s wall: 407.8s diff --git a/QA/tests/p2ta-vem-ri/p2ta-vem-ri.nw b/QA/tests/p2ta-vem-ri/p2ta-vem-ri.nw new file mode 100644 index 0000000000..5e57e4be9f --- /dev/null +++ b/QA/tests/p2ta-vem-ri/p2ta-vem-ri.nw @@ -0,0 +1,145 @@ +# COSMO-VEM solvation results: +# excitation spectrum data: GS = initial state, ES = final state +# iteration #3 +# (1) GS equilibrium total free energy = -2419.3240621130 +# (2) GS polarization free energy = -0.0469479928 ( -1.2775 eV) +# (3) GSRF ES total free energy = -2419.2518703361 +# (4) GSRF ES polarization free energy = -0.0462179669 ( -1.2577 eV) +# (5) GSRF excitation energy (3) - (1) = 0.0721917769 ( 1.9644 eV) +# (6) VEM ES total free energy = -2419.2519518530 +# (7) VEM ES polarization free energy = -0.0462461370 ( -1.2584 eV) +# (8) fast polarization component of (7) = -0.0237342086 ( -0.6458 eV) +# (9) 1/2 * delV * delQdyn term = -0.0000281700 ( -0.0008 eV) +# (10) VEM vertical excitation energy (6) - (1) = 0.0721102600 ( 1.9622 eV) +# +echo +title "p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting" + +start + + +geometry units angstrom +symmetry d2h + H -12.77626055 -1.35417648 0.00000000 + H -12.77626055 1.35417648 0.00000000 + C -11.92733377 -0.67419001 0.00000000 + C -11.92733377 0.67419001 0.00000000 + H -10.91550612 -3.16929606 0.00000000 + H -10.91550612 3.16929606 0.00000000 + C -10.53054773 -1.07949669 0.00000000 + C -10.53054773 1.07949669 0.00000000 + C -10.12799741 -2.41457338 0.00000000 + C -10.12799741 2.41457338 0.00000000 + N -9.70458289 0.00000000 0.00000000 + H -9.05535648 -5.10630304 0.00000000 + H -9.05535648 5.10630304 0.00000000 + C -8.82495359 -2.88813257 0.00000000 + C -8.82495359 2.88813257 0.00000000 + C -8.38692961 -4.24920097 0.00000000 + C -8.38692961 4.24920097 0.00000000 + H -7.70650435 -1.08831220 0.00000000 + H -7.70650435 1.08831220 0.00000000 + N -7.69744258 -2.10961304 0.00000000 + N -7.69744258 2.10961304 0.00000000 + C -7.02157966 -4.25203838 0.00000000 + C -7.02157966 4.25203838 0.00000000 + C -6.57821439 -2.89244519 0.00000000 + C -6.57821439 2.89244519 0.00000000 + H -6.35505884 -5.11038077 0.00000000 + H -6.35505884 5.11038077 0.00000000 + N -5.65839959 0.00000000 0.00000000 + C -5.26649554 -2.42970347 0.00000000 + C -5.26649554 2.42970347 0.00000000 + C -4.86446289 -1.10528304 0.00000000 + C -4.86446289 1.10528304 0.00000000 + H -4.46838689 -3.17297996 0.00000000 + H -4.46838689 3.17297996 0.00000000 + C -3.45147343 -0.71676164 0.00000000 + C -3.45147343 0.71676164 0.00000000 + N -2.38151207 -1.44748897 0.00000000 + N -2.38151207 1.44748897 0.00000000 + C -1.21080050 -0.71887652 0.00000000 + C -1.21080050 0.71887652 0.00000000 + H 0.00000000 -2.49209217 0.00000000 + C 0.00000000 -1.40280773 0.00000000 + C 0.00000000 1.40280773 0.00000000 + H 0.00000000 2.49209217 0.00000000 + C 1.21080050 -0.71887652 0.00000000 + C 1.21080050 0.71887652 0.00000000 + N 2.38151207 -1.44748897 0.00000000 + N 2.38151207 1.44748897 0.00000000 + C 3.45147343 -0.71676164 0.00000000 + C 3.45147343 0.71676164 0.00000000 + H 4.46838689 -3.17297996 0.00000000 + H 4.46838689 3.17297996 0.00000000 + C 4.86446289 -1.10528304 0.00000000 + C 4.86446289 1.10528304 0.00000000 + C 5.26649554 -2.42970347 0.00000000 + C 5.26649554 2.42970347 0.00000000 + N 5.65839959 0.00000000 0.00000000 + H 6.35505884 -5.11038077 0.00000000 + H 6.35505884 5.11038077 0.00000000 + C 6.57821439 -2.89244519 0.00000000 + C 6.57821439 2.89244519 0.00000000 + C 7.02157966 -4.25203838 0.00000000 + C 7.02157966 4.25203838 0.00000000 + N 7.69744258 -2.10961304 0.00000000 + N 7.69744258 2.10961304 0.00000000 + H 7.70650435 -1.08831220 0.00000000 + H 7.70650435 1.08831220 0.00000000 + C 8.38692961 -4.24920097 0.00000000 + C 8.38692961 4.24920097 0.00000000 + C 8.82495359 -2.88813257 0.00000000 + C 8.82495359 2.88813257 0.00000000 + H 9.05535648 -5.10630304 0.00000000 + H 9.05535648 5.10630304 0.00000000 + N 9.70458289 0.00000000 0.00000000 + C 10.12799741 -2.41457338 0.00000000 + C 10.12799741 2.41457338 0.00000000 + C 10.53054773 -1.07949669 0.00000000 + C 10.53054773 1.07949669 0.00000000 + H 10.91550612 -3.16929606 0.00000000 + H 10.91550612 3.16929606 0.00000000 + C 11.92733377 -0.67419001 0.00000000 + C 11.92733377 0.67419001 0.00000000 + H 12.77626055 -1.35417648 0.00000000 + H 12.77626055 1.35417648 0.00000000 +end + +basis "ao basis" spherical + * library 6-31G* +END + +basis "cd basis" spherical +* library "Weigend Coulomb Fitting" +end + +driver + maxiter 100 + xyz p2ta-opt +end + +dft + maxiter 100 + xc xcamb88 1.00 lyp 1.0 hfexch 1.00 + cam 0.33 cam_alpha 0.0 cam_beta 1.0 + direct +end + +cosmo + do_cosmo_vem 1 + solvent dmso +end + +tddft + nroots 5 + algorithm 1 + notriplet + target 1 + civecs + grad + root 1 + solve_thresh 1d-05 + end +end +task tddft gradient diff --git a/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw b/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw index f507d591db..4c7e6b684c 100644 --- a/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw +++ b/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw @@ -20,12 +20,14 @@ property end scf + direct uhf end task scf property dft +# direct xc b3lyp odft end diff --git a/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out b/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out index b13748de53..414a090086 100644 --- a/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out +++ b/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out @@ -1,5 +1,6 @@ - argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw - + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -25,12 +26,14 @@ property end scf + direct uhf end task scf property dft +# direct xc b3lyp odft end @@ -41,26 +44,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2018 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -76,21 +79,21 @@ task dft property Job information --------------- - hostname = durian - program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem - date = Thu Sep 26 01:09:00 2019 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Wed Jan 28 12:05:26 2026 - compiled = Wed_Sep_25_21:58:07_2019 - source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem - nwchem branch = Development - nwchem revision = f35be973 - ga revision = 5.7.0 + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 use scalapack = T - input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw prefix = prop_uhf_ch3f. data base = ./prop_uhf_ch3f.db status = startup - nproc = 2 + nproc = 7 time left = -1s @@ -98,27 +101,27 @@ task dft property Memory information ------------------ - heap = 208704542 doubles = 1592.3 Mbytes - stack = 208704539 doubles = 1592.3 Mbytes - global = 417409088 doubles = 3184.6 Mbytes (distinct from heap & stack) - total = 834818169 doubles = 6369.2 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + ch3f ---- @@ -131,15 +134,15 @@ task dft property auto-z ------ Looking for out-of-plane bends - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.63316667 @@ -147,14 +150,14 @@ task dft property 3 h 1.0000 0.72679386 0.72679386 0.98316667 4 h 1.0000 0.26602502 -0.99281888 0.98316667 5 h 1.0000 -0.99281888 0.26602502 0.98316667 - + Atomic Mass ----------- - + c 12.000000 f 18.998400 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 37.4174025709 @@ -162,27 +165,27 @@ task dft property ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000000 -0.0000000000 0.0000000000 - + -0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.38300 @@ -195,8 +198,8 @@ task dft property 8 Bend 3 1 4 110.12944 9 Bend 3 1 5 110.12944 10 Bend 4 1 5 110.12944 - - + + XYZ format geometry ------------------- 5 @@ -206,7 +209,7 @@ task dft property h 0.72679386 0.72679386 0.98316667 h 0.26602502 -0.99281888 0.98316667 h -0.99281888 0.26602502 0.98316667 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -250,10 +253,10 @@ task dft property NWChem Property Module ---------------------- - - + + ch3f - + Basis "ao basis" -> "ao basis" (cartesian) ----- c (Carbon) @@ -266,23 +269,23 @@ task dft property 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 - + 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 - + 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 - + 4 S 4.83456000E-01 1.000000 - + 5 P 4.83456000E-01 1.000000 - + 6 S 1.45585000E-01 1.000000 - + 7 P 1.45585000E-01 1.000000 - + f (Fluorine) ------------ Exponent Coefficients @@ -293,23 +296,23 @@ task dft property 1 S 1.15139000E+02 0.233325 1 S 3.36026000E+01 0.589086 1 S 4.91901000E+00 0.299505 - + 2 S 5.54441000E+01 0.114536 2 S 1.26323000E+01 0.920512 2 S 3.71756000E+00 -0.003378 - + 3 P 5.54441000E+01 0.035461 3 P 1.26323000E+01 0.237451 3 P 3.71756000E+00 0.820458 - + 4 S 1.16545000E+00 1.000000 - + 5 P 1.16545000E+00 1.000000 - + 6 S 3.21892000E-01 1.000000 - + 7 P 3.21892000E-01 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -317,11 +320,11 @@ task dft property 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -335,11 +338,11 @@ task dft property NWChem SCF Module ----------------- - - + + ch3f - - + + ao basis = "ao basis" functions = 35 @@ -364,14 +367,14 @@ task dft property - Forming initial guess at 0.1s - + Forming initial guess at 0.2s + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -138.57325452 - + Non-variational initial energy ------------------------------ @@ -380,9 +383,9 @@ task dft property 2-e energy = 88.305556 HOMO = -0.441641 LUMO = 0.112239 + - - Starting SCF solution at 0.1s + Starting SCF solution at 0.2s @@ -397,25 +400,25 @@ task dft property iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -139.0051721144 4.85D-01 1.39D-01 0.1 - 2 -139.0318853701 1.66D-01 3.68D-02 0.2 - 3 -139.0351202168 9.09D-03 2.15D-03 0.4 - 4 -139.0351342206 3.83D-05 8.65D-06 0.6 + 1 -139.0051721145 4.85D-01 1.39D-01 0.2 + 2 -139.0318853702 1.66D-01 3.68D-02 0.3 + 3 -139.0351202169 9.09D-03 2.15D-03 0.3 + 4 -139.0351342206 3.83D-05 8.65D-06 0.4 Final UHF results ------------------ - Total SCF energy = -139.035134220602 - One electron energy = -266.442689238856 - Two electron energy = 89.990152447353 + Total SCF energy = -139.035134220649 + One electron energy = -266.442689238938 + Two electron energy = 89.990152447388 Nuclear repulsion energy = 37.417402570901 Sz = 0.0000 Sz(Sz+1) = 0.0000 - S^2 = -0.0000 + S^2 = 0.0000 - Time for solution = 0.6s + Time for solution = 0.2s Final alpha eigenvalues @@ -441,7 +444,7 @@ task dft property 17 0.6849 18 0.7617 19 0.7617 - + Final beta eigenvalues ---------------------- @@ -465,23 +468,23 @@ task dft property 17 0.6849 18 0.7617 19 0.7617 - + UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 2 Occ=1.000000D+00 E=-1.131289D+01 MO Center= 3.7D-11, 3.7D-11, 6.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.563407 1 C s 2 0.466570 1 C s - + Vector 3 Occ=1.000000D+00 E=-1.583259D+00 MO Center= 6.0D-09, 6.0D-09, -6.0D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.584292 2 F s 23 0.481393 2 F s 15 -0.199779 2 F s - + Vector 4 Occ=1.000000D+00 E=-9.619483D-01 MO Center= 9.2D-09, 9.2D-09, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -489,7 +492,7 @@ task dft property 6 0.458290 1 C s 10 0.323898 1 C s 23 -0.208991 2 F s 19 -0.170804 2 F s 2 -0.169340 1 C s - + Vector 5 Occ=1.000000D+00 E=-6.941597D-01 MO Center= -5.1D-02, -5.1D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -498,7 +501,7 @@ task dft property 24 0.215812 2 F px 25 -0.215812 2 F py 16 0.162597 2 F px 17 -0.162597 2 F py 7 0.160413 1 C px 8 -0.160413 1 C py - + Vector 6 Occ=1.000000D+00 E=-6.941596D-01 MO Center= 5.1D-02, 5.1D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -507,14 +510,14 @@ task dft property 24 0.215812 2 F px 25 0.215812 2 F py 16 0.162597 2 F px 17 0.162597 2 F py 7 0.160413 1 C px 8 0.160413 1 C py - + Vector 7 Occ=1.000000D+00 E=-6.589155D-01 MO Center= -4.5D-07, -4.5D-07, -2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.365895 2 F pz 26 0.338440 2 F pz 9 -0.250942 1 C pz 18 0.237370 2 F pz - + Vector 8 Occ=1.000000D+00 E=-5.310416D-01 MO Center= 1.2D-01, 1.2D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -523,7 +526,7 @@ task dft property 25 -0.233103 2 F py 20 -0.217866 2 F px 21 -0.217866 2 F py 7 0.181596 1 C px 8 0.181596 1 C py - + Vector 9 Occ=1.000000D+00 E=-5.310412D-01 MO Center= -1.2D-01, -1.2D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -532,7 +535,7 @@ task dft property 31 -0.222035 4 H s 34 0.222035 5 H s 20 0.217866 2 F px 21 -0.217866 2 F py 7 -0.181596 1 C px 8 0.181596 1 C py - + Vector 10 Occ=0.000000D+00 E= 1.544870D-01 MO Center= 8.2D-07, 8.2D-07, 1.2D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -540,22 +543,22 @@ task dft property 10 2.052191 1 C s 29 -0.987350 3 H s 32 -0.987349 4 H s 35 -0.987349 5 H s 13 0.314903 1 C pz - + Vector 11 Occ=0.000000D+00 E= 2.153540D-01 MO Center= 5.7D-01, 5.7D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.185875 3 H s 32 -1.092938 4 H s - 35 -1.092938 5 H s 11 -0.796269 1 C px - 12 -0.796268 1 C py - + 35 -1.092938 5 H s 11 -0.796268 1 C px + 12 -0.796269 1 C py + Vector 12 Occ=0.000000D+00 E= 2.153540D-01 MO Center= -5.7D-01, -5.7D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.893022 4 H s 35 -1.893022 5 H s 11 -0.796272 1 C px 12 0.796272 1 C py - + Vector 13 Occ=0.000000D+00 E= 2.616736D-01 MO Center= -8.0D-08, -8.0D-08, 6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -565,7 +568,7 @@ task dft property 28 -0.175791 3 H s 31 -0.175790 4 H s 34 -0.175790 5 H s 9 0.171379 1 C pz 22 0.160501 2 F pz - + Vector 14 Occ=0.000000D+00 E= 4.525747D-01 MO Center= 2.0D-01, 2.0D-01, 6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -573,7 +576,7 @@ task dft property 11 1.263609 1 C px 12 -1.263609 1 C py 31 -1.150560 4 H s 34 1.150560 5 H s 24 -0.222770 2 F px 25 0.222770 2 F py - + Vector 15 Occ=0.000000D+00 E= 4.525775D-01 MO Center= -2.0D-01, -2.0D-01, 6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -582,7 +585,7 @@ task dft property 12 1.263611 1 C py 31 0.664269 4 H s 34 0.664269 5 H s 24 -0.222769 2 F px 25 -0.222769 2 F py - + Vector 16 Occ=0.000000D+00 E= 6.520481D-01 MO Center= -4.3D-06, -4.3D-06, 8.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -592,7 +595,7 @@ task dft property 13 0.753277 1 C pz 9 -0.445743 1 C pz 6 0.435164 1 C s 26 -0.435409 2 F pz 23 -0.231204 2 F s 19 -0.197993 2 F s - + Vector 17 Occ=0.000000D+00 E= 6.848872D-01 MO Center= -2.1D-06, -2.1D-06, 4.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -602,7 +605,7 @@ task dft property 31 -0.746812 4 H s 34 -0.746812 5 H s 23 -0.486186 2 F s 5 0.241995 1 C pz 6 -0.213667 1 C s 22 0.188850 2 F pz - + Vector 18 Occ=0.000000D+00 E= 7.616896D-01 MO Center= 1.7D-01, 1.7D-01, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -612,7 +615,7 @@ task dft property 35 -0.881678 5 H s 7 0.798568 1 C px 8 0.798568 1 C py 28 -0.636575 3 H s 31 0.318277 4 H s 34 0.318277 5 H s - + Vector 19 Occ=0.000000D+00 E= 7.616905D-01 MO Center= -1.7D-01, -1.7D-01, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -622,24 +625,24 @@ task dft property 7 0.798568 1 C px 8 -0.798568 1 C py 31 -0.551284 4 H s 34 0.551284 5 H s 3 0.175358 1 C px 4 -0.175358 1 C py - - + + UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 2 Occ=1.000000D+00 E=-1.131289D+01 MO Center= 3.7D-11, 3.7D-11, 6.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.563407 1 C s 2 0.466570 1 C s - + Vector 3 Occ=1.000000D+00 E=-1.583259D+00 MO Center= 6.0D-09, 6.0D-09, -6.0D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.584292 2 F s 23 0.481393 2 F s 15 -0.199779 2 F s - + Vector 4 Occ=1.000000D+00 E=-9.619483D-01 MO Center= 9.2D-09, 9.2D-09, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -647,7 +650,7 @@ task dft property 6 0.458290 1 C s 10 0.323898 1 C s 23 -0.208991 2 F s 19 -0.170804 2 F s 2 -0.169340 1 C s - + Vector 5 Occ=1.000000D+00 E=-6.941597D-01 MO Center= -5.1D-02, -5.1D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -656,7 +659,7 @@ task dft property 24 0.215812 2 F px 25 -0.215812 2 F py 16 0.162597 2 F px 17 -0.162597 2 F py 7 0.160413 1 C px 8 -0.160413 1 C py - + Vector 6 Occ=1.000000D+00 E=-6.941596D-01 MO Center= 5.1D-02, 5.1D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -665,14 +668,14 @@ task dft property 24 0.215812 2 F px 25 0.215812 2 F py 16 0.162597 2 F px 17 0.162597 2 F py 7 0.160413 1 C px 8 0.160413 1 C py - + Vector 7 Occ=1.000000D+00 E=-6.589155D-01 MO Center= -4.5D-07, -4.5D-07, -2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.365895 2 F pz 26 0.338440 2 F pz 9 -0.250942 1 C pz 18 0.237370 2 F pz - + Vector 8 Occ=1.000000D+00 E=-5.310416D-01 MO Center= 1.2D-01, 1.2D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -681,7 +684,7 @@ task dft property 25 -0.233103 2 F py 20 -0.217866 2 F px 21 -0.217866 2 F py 7 0.181596 1 C px 8 0.181596 1 C py - + Vector 9 Occ=1.000000D+00 E=-5.310412D-01 MO Center= -1.2D-01, -1.2D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -690,7 +693,7 @@ task dft property 31 -0.222035 4 H s 34 0.222035 5 H s 20 0.217866 2 F px 21 -0.217866 2 F py 7 -0.181596 1 C px 8 0.181596 1 C py - + Vector 10 Occ=0.000000D+00 E= 1.544870D-01 MO Center= 8.2D-07, 8.2D-07, 1.2D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -698,22 +701,22 @@ task dft property 10 2.052191 1 C s 29 -0.987350 3 H s 32 -0.987349 4 H s 35 -0.987349 5 H s 13 0.314903 1 C pz - + Vector 11 Occ=0.000000D+00 E= 2.153540D-01 MO Center= 5.7D-01, 5.7D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.185875 3 H s 32 -1.092938 4 H s - 35 -1.092938 5 H s 11 -0.796269 1 C px - 12 -0.796268 1 C py - + 35 -1.092938 5 H s 11 -0.796268 1 C px + 12 -0.796269 1 C py + Vector 12 Occ=0.000000D+00 E= 2.153540D-01 MO Center= -5.7D-01, -5.7D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.893022 4 H s 35 -1.893022 5 H s 11 -0.796272 1 C px 12 0.796272 1 C py - + Vector 13 Occ=0.000000D+00 E= 2.616736D-01 MO Center= -8.0D-08, -8.0D-08, 6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -723,7 +726,7 @@ task dft property 28 -0.175791 3 H s 31 -0.175790 4 H s 34 -0.175790 5 H s 9 0.171379 1 C pz 22 0.160501 2 F pz - + Vector 14 Occ=0.000000D+00 E= 4.525747D-01 MO Center= 2.0D-01, 2.0D-01, 6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -731,7 +734,7 @@ task dft property 11 1.263609 1 C px 12 -1.263609 1 C py 31 -1.150560 4 H s 34 1.150560 5 H s 24 -0.222770 2 F px 25 0.222770 2 F py - + Vector 15 Occ=0.000000D+00 E= 4.525775D-01 MO Center= -2.0D-01, -2.0D-01, 6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -740,7 +743,7 @@ task dft property 12 1.263611 1 C py 31 0.664269 4 H s 34 0.664269 5 H s 24 -0.222769 2 F px 25 -0.222769 2 F py - + Vector 16 Occ=0.000000D+00 E= 6.520481D-01 MO Center= -4.3D-06, -4.3D-06, 8.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -750,7 +753,7 @@ task dft property 13 0.753277 1 C pz 9 -0.445743 1 C pz 6 0.435164 1 C s 26 -0.435409 2 F pz 23 -0.231204 2 F s 19 -0.197993 2 F s - + Vector 17 Occ=0.000000D+00 E= 6.848872D-01 MO Center= -2.1D-06, -2.1D-06, 4.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -760,7 +763,7 @@ task dft property 31 -0.746812 4 H s 34 -0.746812 5 H s 23 -0.486186 2 F s 5 0.241995 1 C pz 6 -0.213667 1 C s 22 0.188850 2 F pz - + Vector 18 Occ=0.000000D+00 E= 7.616896D-01 MO Center= 1.7D-01, 1.7D-01, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -770,7 +773,7 @@ task dft property 35 -0.881678 5 H s 7 0.798568 1 C px 8 0.798568 1 C py 28 -0.636575 3 H s 31 0.318277 4 H s 34 0.318277 5 H s - + Vector 19 Occ=0.000000D+00 E= 7.616905D-01 MO Center= -1.7D-01, -1.7D-01, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -780,18 +783,18 @@ task dft property 7 0.798568 1 C px 8 -0.798568 1 C py 31 -0.551284 4 H s 34 0.551284 5 H s 3 0.175358 1 C px 4 -0.175358 1 C py - + center of mass -------------- - x = -0.00000000 y = -0.00000000 z = -0.20412880 + x = -0.00000000 y = 0.00000000 z = -0.20412880 moments of inertia (a.u.) ------------------ 70.047499012709 -0.000000000000 0.000000000000 -0.000000000000 70.047499012709 0.000000000000 0.000000000000 0.000000000000 11.406608960443 - + Mulliken analysis of the total density -------------------------------------- @@ -802,7 +805,7 @@ task dft property 3 H 1 0.84 0.28 0.50 0.06 4 H 1 0.84 0.28 0.50 0.06 5 H 1 0.84 0.28 0.50 0.06 - + Mulliken analysis of the alpha density -------------------------------------- @@ -813,7 +816,7 @@ task dft property 3 H 1 0.42 0.14 0.25 0.03 4 H 1 0.42 0.14 0.25 0.03 5 H 1 0.42 0.14 0.25 0.03 - + Mulliken analysis of the beta density ------------------------------------- @@ -824,36 +827,36 @@ task dft property 3 H 1 0.42 0.14 0.25 0.03 4 H 1 0.42 0.14 0.25 0.03 5 H 1 0.42 0.14 0.25 0.03 - + Mulliken analysis of the spin density ------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 - 2 F 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 - 3 H 1 -0.00 -0.00 -0.00 -0.00 - 4 H 1 -0.00 -0.00 -0.00 -0.00 - 5 H 1 -0.00 -0.00 -0.00 0.00 - + 1 C 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 2 F 9 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 3 H 1 -0.00 0.00 -0.00 -0.00 + 4 H 1 -0.00 0.00 -0.00 -0.00 + 5 H 1 -0.00 0.00 -0.00 -0.00 + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - + 1 1 0 0 0.000001 0.000000 0.000000 -0.000000 - 1 0 1 0 0.000001 0.000000 0.000000 -0.000000 + 1 0 1 0 0.000001 0.000000 0.000000 0.000000 1 0 0 1 0.991227 0.495614 0.495614 0.000000 - + 2 2 0 0 -8.702296 -7.180659 -7.180659 5.659023 2 1 1 0 0.000001 0.000000 0.000000 0.000000 2 1 0 1 0.000001 0.000001 0.000001 -0.000000 2 0 2 0 -8.702296 -7.180659 -7.180659 5.659023 2 0 1 1 0.000001 0.000001 0.000001 -0.000000 2 0 0 2 -9.405430 -23.210650 -23.210650 37.015869 - + ----------------------------------- Indirect Spin-Spin Coupling Tensors @@ -866,8 +869,8 @@ task dft property NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 9 nbeta = 9 @@ -878,7 +881,7 @@ task dft property max iterations = 50 max subspace = 260 - SCF residual: 3.8281701738793696E-005 + SCF residual: 3.828170172216079E-005 Iterative solution of linear equations @@ -887,18 +890,18 @@ Iterative solution of linear equations Maximum subspace 260 Iterations 50 Convergence 1.0D-04 - Start time 0.8 + Start time 0.5 iter nsub residual time ---- ------ -------- --------- - 1 26 7.42D+01 1.8 - 2 52 8.20D+00 2.8 - 3 78 4.90D-01 3.8 - 4 104 4.60D-02 4.8 - 5 130 7.62D-03 5.8 - 6 156 2.57D-04 6.8 - 7 182 1.52D-05 7.8 + 1 26 7.42D+01 0.7 + 2 52 8.20D+00 0.9 + 3 78 4.90D-01 1.1 + 4 104 4.60D-02 1.3 + 5 130 7.62D-03 1.5 + 6 156 2.57D-04 1.7 + 7 182 1.52D-05 1.9 ---------------------------------------------- Calculating Paramagnetic Spin-Orbit Responses @@ -906,8 +909,8 @@ Iterative solution of linear equations NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 9 nbeta = 9 @@ -918,7 +921,7 @@ Iterative solution of linear equations max iterations = 50 max subspace = 60 - SCF residual: 3.8281701738793696E-005 + SCF residual: 3.828170172340943E-005 Iterative solution of linear equations @@ -927,18 +930,18 @@ Iterative solution of linear equations Maximum subspace 60 Iterations 50 Convergence 1.0D-04 - Start time 7.9 + Start time 2.0 iter nsub residual time ---- ------ -------- --------- - 1 6 7.83D+00 8.3 - 2 12 2.39D+00 8.8 - 3 18 2.05D-01 9.2 - 4 24 1.74D-02 9.6 - 5 30 1.52D-03 10.0 - 6 36 1.33D-04 10.4 - 7 42 1.26D-05 10.8 + 1 6 7.83D+00 2.1 + 2 12 2.39D+00 2.2 + 3 18 2.05D-01 2.3 + 4 24 1.74D-02 2.3 + 5 30 1.52D-03 2.4 + 6 36 1.33D-04 2.5 + 7 42 1.26D-05 2.6 ---------------------------------- Indirect Spin-Spin Tensors (in Hz) @@ -1037,29 +1040,27 @@ Iterative solution of linear equations - Task times cpu: 10.9s wall: 10.9s - - + Task times cpu: 2.4s wall: 2.4s + + NWChem Input Module ------------------- - - + + NWChem Property Module ---------------------- - - + + ch3f - - itol2e modified to match energy - convergence criterion. - + + NWChem DFT Module ----------------- - - + + ch3f - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -1072,9 +1073,7 @@ Iterative solution of linear equations Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -1086,13 +1085,13 @@ Iterative solution of linear equations Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 35 number of shells: 23 Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -1101,7 +1100,7 @@ Iterative solution of linear equations Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: fine @@ -1115,7 +1114,7 @@ Iterative solution of linear equations Grid pruning is: on Number of quadrature shells: 320 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1128,9 +1127,9 @@ Iterative solution of linear equations Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -1139,12 +1138,12 @@ Iterative solution of linear equations XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -138.57325452 - + Non-variational initial energy ------------------------------ @@ -1153,67 +1152,68 @@ Iterative solution of linear equations 2-e energy = 88.305556 HOMO = -0.441641 LUMO = 0.112239 - - Time after variat. SCF: 11.0 - Time prior to 1st pass: 11.0 + + Time after variat. SCF: 2.6 + Time prior to 1st pass: 2.6 + Local filesystem for scratch_dir Grid_pts file = ./prop_uhf_ch3f.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 35 Max. recs in file = 506625431 + Max. records in memory = 11 Max. recs in file = 1799118 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 124.84 124839950 - Stack Space remaining (MW): 208.70 208704036 + Heap Space remaining (MW): 26.08 26077164 + Stack Space remaining (MW): 26.21 26213892 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -139.7045923396 -1.77D+02 8.88D-03 1.26D-01 11.4 + d= 0,ls=0.0,diis 1 -139.7045923716 -1.77D+02 8.88D-03 1.26D-01 2.7 8.88D-03 1.26D-01 - d= 0,ls=0.0,diis 2 -139.6932252663 1.14D-02 5.08D-03 1.67D-01 11.8 + d= 0,ls=0.0,diis 2 -139.6932252963 1.14D-02 5.08D-03 1.67D-01 2.8 5.08D-03 1.67D-01 - d= 0,ls=0.0,diis 3 -139.7494357710 -5.62D-02 7.95D-04 8.54D-03 12.2 + d= 0,ls=0.0,diis 3 -139.7494357798 -5.62D-02 7.95D-04 8.54D-03 2.8 7.95D-04 8.54D-03 - d= 0,ls=0.0,diis 4 -139.7513770098 -1.94D-03 3.02D-04 3.99D-04 12.7 + d= 0,ls=0.0,diis 4 -139.7513770160 -1.94D-03 3.02D-04 3.99D-04 2.9 3.02D-04 3.99D-04 - d= 0,ls=0.0,diis 5 -139.7515474205 -1.70D-04 6.15D-05 1.75D-05 13.1 + d= 0,ls=0.0,diis 5 -139.7515474276 -1.70D-04 6.15D-05 1.75D-05 3.0 6.15D-05 1.75D-05 Resetting Diis - d= 0,ls=0.0,diis 6 -139.7515542570 -6.84D-06 2.57D-06 2.12D-08 13.5 + d= 0,ls=0.0,diis 6 -139.7515542642 -6.84D-06 2.57D-06 2.12D-08 3.1 2.57D-06 2.12D-08 - d= 0,ls=0.0,diis 7 -139.7515542662 -9.22D-09 1.98D-07 4.35D-11 13.9 + d= 0,ls=0.0,diis 7 -139.7515542734 -9.22D-09 1.98D-07 4.35D-11 3.1 1.98D-07 4.35D-11 - Total DFT energy = -139.751554266179 - One electron energy = -266.590801078307 - Coulomb energy = 106.458588769774 - Exchange-Corr. energy = -17.036744528547 + Total DFT energy = -139.751554273406 + One electron energy = -266.590801064393 + Coulomb energy = 106.458588753791 + Exchange-Corr. energy = -17.036744533704 Nuclear repulsion energy = 37.417402570901 - Numeric. integr. density = 18.000000149873 - - Total iterative time = 2.9s + Numeric. integr. density = 18.000000165967 + Total iterative time = 0.5s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-2.464175D+01 - MO Center= -2.2D-11, -2.2D-11, -7.5D-01, r^2= 1.2D-02 + MO Center= -2.3D-11, -2.3D-11, -7.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.547666 2 F s 15 0.471996 2 F s - + Vector 2 Occ=1.000000D+00 E=-1.024407D+01 - MO Center= -6.4D-12, -6.4D-12, 6.3D-01, r^2= 2.8D-02 + MO Center= -6.5D-12, -6.4D-12, 6.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.562841 1 C s 2 0.464020 1 C s - + Vector 3 Occ=1.000000D+00 E=-1.190496D+00 - MO Center= -1.4D-08, -1.4D-08, -5.5D-01, r^2= 4.2D-01 + MO Center= -1.5D-08, -1.5D-08, -5.5D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.574054 2 F s 23 0.457116 2 F s @@ -1221,9 +1221,9 @@ Iterative solution of linear equations 14 -0.119889 2 F s 22 0.082945 2 F pz 9 -0.067558 1 C pz 2 -0.054584 1 C s 26 0.054194 2 F pz 5 -0.047375 1 C pz - + Vector 4 Occ=1.000000D+00 E=-7.086882D-01 - MO Center= 8.2D-09, 8.2D-09, 5.7D-01, r^2= 1.3D+00 + MO Center= 8.1D-09, 8.1D-09, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.466243 1 C s 10 0.313846 1 C s @@ -1231,29 +1231,29 @@ Iterative solution of linear equations 2 -0.166818 1 C s 22 0.113096 2 F pz 1 -0.104708 1 C s 27 0.093043 3 H s 30 0.093043 4 H s 33 0.093043 5 H s - + Vector 5 Occ=1.000000D+00 E=-4.879138D-01 MO Center= 8.9D-02, 8.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.198140 1 C px 8 0.198139 1 C py - 20 0.175377 2 F px 21 0.175376 2 F py - 24 0.151185 2 F px 25 0.151184 2 F py + 7 0.198163 1 C px 8 0.198116 1 C py + 20 0.175397 2 F px 21 0.175355 2 F py + 24 0.151203 2 F px 25 0.151166 2 F py 28 0.147567 3 H s 27 0.132054 3 H s - 3 0.125792 1 C px 4 0.125791 1 C py - + 3 0.125807 1 C px 4 0.125776 1 C py + Vector 6 Occ=1.000000D+00 E=-4.879138D-01 MO Center= -8.9D-02, -8.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.198139 1 C px 8 -0.198140 1 C py - 20 0.175376 2 F px 21 -0.175377 2 F py - 24 0.151184 2 F px 25 -0.151185 2 F py - 31 0.127797 4 H s 34 -0.127796 5 H s - 3 0.125791 1 C px 4 -0.125792 1 C py - + 7 0.198116 1 C px 8 -0.198163 1 C py + 20 0.175355 2 F px 21 -0.175397 2 F py + 24 0.151166 2 F px 25 -0.151202 2 F py + 31 0.127805 4 H s 34 -0.127788 5 H s + 3 0.125776 1 C px 4 -0.125807 1 C py + Vector 7 Occ=1.000000D+00 E=-4.814896D-01 - MO Center= -7.0D-08, -7.0D-08, -2.9D-01, r^2= 1.3D+00 + MO Center= -9.2D-08, -9.2D-08, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.358056 2 F pz 26 0.317885 2 F pz @@ -1261,27 +1261,27 @@ Iterative solution of linear equations 5 -0.157557 1 C pz 23 -0.141848 2 F s 19 -0.127100 2 F s 10 -0.099828 1 C s 13 -0.070221 1 C pz 27 -0.051963 3 H s - + Vector 8 Occ=1.000000D+00 E=-3.432645D-01 MO Center= 8.4D-02, 8.4D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.278075 2 F px 25 0.278081 2 F py - 20 0.265849 2 F px 21 0.265856 2 F py - 28 -0.221432 3 H s 16 0.191684 2 F px - 17 0.191688 2 F py 7 -0.126719 1 C px - 8 -0.126722 1 C py 27 -0.120843 3 H s - + 24 0.278087 2 F px 25 0.278068 2 F py + 20 0.265862 2 F px 21 0.265843 2 F py + 28 -0.221432 3 H s 16 0.191693 2 F px + 17 0.191679 2 F py 7 -0.126725 1 C px + 8 -0.126716 1 C py 27 -0.120843 3 H s + Vector 9 Occ=1.000000D+00 E=-3.432645D-01 MO Center= -8.4D-02, -8.4D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.278081 2 F px 25 -0.278074 2 F py - 20 0.265856 2 F px 21 -0.265849 2 F py - 16 0.191688 2 F px 17 -0.191684 2 F py - 31 -0.191765 4 H s 34 0.191767 5 H s - 7 -0.126722 1 C px 8 0.126719 1 C py - + 24 0.278068 2 F px 25 -0.278087 2 F py + 20 0.265843 2 F px 21 -0.265862 2 F py + 16 0.191680 2 F px 17 -0.191693 2 F py + 31 -0.191770 4 H s 34 0.191762 5 H s + 7 -0.126716 1 C px 8 0.126725 1 C py + Vector 10 Occ=0.000000D+00 E= 4.747259D-02 MO Center= -2.6D-07, -2.6D-07, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1291,7 +1291,7 @@ Iterative solution of linear equations 13 0.385909 1 C pz 6 0.191504 1 C s 9 0.101763 1 C pz 2 -0.088726 1 C s 5 0.076416 1 C pz 28 -0.064871 3 H s - + Vector 11 Occ=0.000000D+00 E= 9.454739D-02 MO Center= 6.3D-07, 6.3D-07, 5.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1301,47 +1301,47 @@ Iterative solution of linear equations 9 0.269635 1 C pz 22 0.217584 2 F pz 6 -0.177960 1 C s 5 0.166919 1 C pz 18 0.161726 2 F pz 19 0.161915 2 F s - + Vector 12 Occ=0.000000D+00 E= 1.052321D-01 MO Center= -5.1D-01, -5.1D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.719306 4 H s 35 -1.719444 5 H s - 11 -0.766212 1 C px 12 0.766105 1 C py - 7 -0.180089 1 C px 8 0.180064 1 C py - 3 -0.125349 1 C px 4 0.125332 1 C py - 24 0.075097 2 F px 25 -0.075087 2 F py - + 32 1.719353 4 H s 35 -1.719397 5 H s + 11 -0.766176 1 C px 12 0.766142 1 C py + 7 -0.180081 1 C px 8 0.180073 1 C py + 3 -0.125343 1 C px 4 0.125338 1 C py + 24 0.075094 2 F px 25 -0.075090 2 F py + Vector 13 Occ=0.000000D+00 E= 1.052321D-01 MO Center= 5.1D-01, 5.1D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.985363 3 H s 32 -0.992801 4 H s - 35 -0.992561 5 H s 11 -0.766103 1 C px - 12 -0.766210 1 C py 7 -0.180065 1 C px - 8 -0.180090 1 C py 3 -0.125332 1 C px - 4 -0.125349 1 C py 24 0.075086 2 F px - + 29 1.985363 3 H s 32 -0.992719 4 H s + 35 -0.992643 5 H s 11 -0.766140 1 C px + 12 -0.766174 1 C py 7 -0.180073 1 C px + 8 -0.180081 1 C py 3 -0.125338 1 C px + 4 -0.125343 1 C py 24 0.075090 2 F px + Vector 14 Occ=0.000000D+00 E= 3.037567D-01 MO Center= 1.5D-01, 1.5D-01, 6.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -1.138306 4 H s 34 1.138306 5 H s - 11 1.114508 1 C px 12 -1.114509 1 C py - 24 -0.196587 2 F px 25 0.196587 2 F py - 32 0.191183 4 H s 35 -0.191183 5 H s + 31 -1.138308 4 H s 34 1.138304 5 H s + 11 1.114505 1 C px 12 -1.114513 1 C py + 24 -0.196586 2 F px 25 0.196587 2 F py + 32 0.191184 4 H s 35 -0.191183 5 H s 30 -0.076810 4 H s 33 0.076810 5 H s - + Vector 15 Occ=0.000000D+00 E= 3.037571D-01 MO Center= -1.5D-01, -1.5D-01, 6.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.314407 3 H s 11 -1.114507 1 C px - 12 -1.114506 1 C py 31 -0.657198 4 H s - 34 -0.657199 5 H s 29 -0.220760 3 H s + 28 1.314407 3 H s 11 -1.114511 1 C px + 12 -1.114503 1 C py 31 -0.657195 4 H s + 34 -0.657202 5 H s 29 -0.220760 3 H s 24 0.196587 2 F px 25 0.196586 2 F py - 32 0.110381 4 H s 35 0.110381 5 H s - + 32 0.110381 4 H s 35 0.110382 5 H s + Vector 16 Occ=0.000000D+00 E= 4.233400D-01 MO Center= 5.5D-07, 5.5D-07, 6.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1351,7 +1351,7 @@ Iterative solution of linear equations 31 -0.518500 4 H s 34 -0.518500 5 H s 6 0.509738 1 C s 5 -0.260636 1 C pz 23 0.250508 2 F s 22 -0.234428 2 F pz - + Vector 17 Occ=0.000000D+00 E= 4.734905D-01 MO Center= -4.3D-06, -4.3D-06, 6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1361,27 +1361,27 @@ Iterative solution of linear equations 9 0.538340 1 C pz 23 -0.482214 2 F s 13 -0.339590 1 C pz 29 0.272332 3 H s 32 0.272345 4 H s 35 0.272345 5 H s - + Vector 18 Occ=0.000000D+00 E= 5.538393D-01 MO Center= -1.8D-01, -1.8D-01, 8.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.673023 4 H s 35 -1.673027 5 H s - 11 -1.365688 1 C px 12 1.365682 1 C py - 7 0.739515 1 C px 8 -0.739511 1 C py - 31 -0.450053 4 H s 34 0.450054 5 H s - 3 0.193560 1 C px 4 -0.193559 1 C py - + 32 1.673026 4 H s 35 -1.673024 5 H s + 11 -1.365683 1 C px 12 1.365687 1 C py + 7 0.739512 1 C px 8 -0.739514 1 C py + 31 -0.450054 4 H s 34 0.450053 5 H s + 3 0.193559 1 C px 4 -0.193560 1 C py + Vector 19 Occ=0.000000D+00 E= 5.538398D-01 MO Center= 1.8D-01, 1.8D-01, 8.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.931845 3 H s 11 -1.365684 1 C px - 12 -1.365691 1 C py 32 -0.965923 4 H s - 35 -0.965915 5 H s 7 0.739511 1 C px - 8 0.739514 1 C py 28 -0.519677 3 H s - 31 0.259835 4 H s 34 0.259833 5 H s - + 29 1.931845 3 H s 11 -1.365689 1 C px + 12 -1.365686 1 C py 32 -0.965917 4 H s + 35 -0.965921 5 H s 7 0.739514 1 C px + 8 0.739512 1 C py 28 -0.519677 3 H s + 31 0.259833 4 H s 34 0.259835 5 H s + Vector 20 Occ=0.000000D+00 E= 7.118886D-01 MO Center= -1.2D-06, -1.2D-06, 9.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1391,7 +1391,7 @@ Iterative solution of linear equations 35 -0.937575 5 H s 13 0.548235 1 C pz 23 -0.519731 2 F s 28 -0.452215 3 H s 31 -0.452215 4 H s 34 -0.452215 5 H s - + Vector 21 Occ=0.000000D+00 E= 1.028747D+00 MO Center= 1.2D-06, 1.2D-06, -1.2D+00, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1401,27 +1401,27 @@ Iterative solution of linear equations 9 0.402098 1 C pz 23 -0.265515 2 F s 18 -0.216548 2 F pz 10 0.208714 1 C s 13 -0.095157 1 C pz 15 -0.076638 2 F s - + Vector 22 Occ=0.000000D+00 E= 1.055298D+00 MO Center= -2.7D-02, -2.7D-02, -7.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.945862 2 F px 25 0.945862 2 F py - 20 -0.553981 2 F px 21 -0.553981 2 F py - 11 -0.526196 1 C px 12 -0.526196 1 C py + 24 0.945860 2 F px 25 0.945864 2 F py + 20 -0.553979 2 F px 21 -0.553982 2 F py + 11 -0.526194 1 C px 12 -0.526197 1 C py 28 0.337967 3 H s 16 -0.184351 2 F px - 17 -0.184351 2 F py 31 -0.168984 4 H s - + 17 -0.184352 2 F py 31 -0.168985 4 H s + Vector 23 Occ=0.000000D+00 E= 1.055298D+00 MO Center= 2.7D-02, 2.7D-02, -7.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.945862 2 F px 25 -0.945862 2 F py - 20 -0.553980 2 F px 21 0.553980 2 F py - 11 -0.526195 1 C px 12 0.526195 1 C py - 31 0.292688 4 H s 34 -0.292688 5 H s - 16 -0.184351 2 F px 17 0.184351 2 F py - + 24 0.945864 2 F px 25 -0.945859 2 F py + 20 -0.553982 2 F px 21 0.553979 2 F py + 11 -0.526196 1 C px 12 0.526194 1 C py + 31 0.292688 4 H s 34 -0.292689 5 H s + 16 -0.184352 2 F px 17 0.184351 2 F py + Vector 24 Occ=0.000000D+00 E= 1.699205D+00 MO Center= -2.8D-07, -2.8D-07, -3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1431,7 +1431,7 @@ Iterative solution of linear equations 9 0.659294 1 C pz 13 0.482310 1 C pz 28 0.459507 3 H s 31 0.459507 4 H s 34 0.459507 5 H s 22 -0.290105 2 F pz - + Vector 25 Occ=0.000000D+00 E= 2.175485D+00 MO Center= 2.4D-06, 2.4D-06, 9.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1441,27 +1441,27 @@ Iterative solution of linear equations 27 -0.868762 3 H s 30 -0.868758 4 H s 33 -0.868758 5 H s 23 0.470972 2 F s 9 -0.381038 1 C pz 5 0.323847 1 C pz - + Vector 26 Occ=0.000000D+00 E= 2.192216D+00 MO Center= 3.7D-01, 3.7D-01, 9.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.771792 3 H s 27 -1.158646 3 H s - 29 -0.977705 3 H s 31 -0.885801 4 H s - 34 -0.886001 5 H s 30 0.579260 4 H s - 33 0.579391 5 H s 7 -0.495197 1 C px - 8 -0.495132 1 C py 32 0.488798 4 H s - + 29 -0.977705 3 H s 31 -0.885737 4 H s + 34 -0.886065 5 H s 30 0.579219 4 H s + 33 0.579433 5 H s 7 -0.495217 1 C px + 8 -0.495112 1 C py 32 0.488763 4 H s + Vector 27 Occ=0.000000D+00 E= 2.192216D+00 MO Center= -3.7D-01, -3.7D-01, 9.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.534477 4 H s 34 -1.534362 5 H s - 30 -1.003456 4 H s 33 1.003381 5 H s - 32 -0.846750 4 H s 35 0.846686 5 H s - 7 -0.495132 1 C px 8 0.495197 1 C py - 3 0.348684 1 C px 4 -0.348729 1 C py - + 31 1.534514 4 H s 34 -1.534325 5 H s + 30 -1.003480 4 H s 33 1.003357 5 H s + 32 -0.846770 4 H s 35 0.846666 5 H s + 7 -0.495112 1 C px 8 0.495217 1 C py + 3 0.348669 1 C px 4 -0.348743 1 C py + Vector 28 Occ=0.000000D+00 E= 2.769103D+00 MO Center= -2.8D-10, -2.8D-10, 7.4D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1471,49 +1471,49 @@ Iterative solution of linear equations 28 0.420580 3 H s 31 0.420581 4 H s 34 0.420581 5 H s 26 0.295160 2 F pz 27 -0.282186 3 H s 30 -0.282186 4 H s - + Vector 29 Occ=0.000000D+00 E= 2.830900D+00 MO Center= 1.1D-02, 1.1D-02, 6.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.131257 1 C px 8 -1.131253 1 C py - 3 -0.890494 1 C px 4 0.890491 1 C py - 11 -0.778027 1 C px 12 0.778024 1 C py - 30 -0.530933 4 H s 33 0.530934 5 H s - 31 0.415782 4 H s 34 -0.415783 5 H s - + 7 1.131253 1 C px 8 -1.131257 1 C py + 3 -0.890491 1 C px 4 0.890494 1 C py + 11 -0.778024 1 C px 12 0.778027 1 C py + 30 -0.530934 4 H s 33 0.530933 5 H s + 31 0.415783 4 H s 34 -0.415782 5 H s + Vector 30 Occ=0.000000D+00 E= 2.830900D+00 MO Center= -1.1D-02, -1.1D-02, 6.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.131253 1 C px 8 1.131257 1 C py - 3 -0.890491 1 C px 4 -0.890494 1 C py - 11 -0.778024 1 C px 12 -0.778027 1 C py + 7 1.131257 1 C px 8 1.131253 1 C py + 3 -0.890494 1 C px 4 -0.890491 1 C py + 11 -0.778027 1 C px 12 -0.778025 1 C py 27 -0.613069 3 H s 28 0.480104 3 H s - 29 0.422137 3 H s 30 0.306536 4 H s - + 29 0.422137 3 H s 30 0.306534 4 H s + Vector 31 Occ=0.000000D+00 E= 6.093813D+00 MO Center= -1.7D-03, -1.7D-03, -7.5D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.999394 2 F px 21 0.999386 2 F py - 16 -0.884485 2 F px 17 -0.884479 2 F py - 24 -0.446569 2 F px 25 -0.446566 2 F py - 11 0.195128 1 C px 12 0.195126 1 C py + 20 0.999390 2 F px 21 0.999390 2 F py + 16 -0.884482 2 F px 17 -0.884482 2 F py + 24 -0.446567 2 F px 25 -0.446567 2 F py + 11 0.195127 1 C px 12 0.195127 1 C py 28 -0.090478 3 H s 29 -0.074164 3 H s - + Vector 32 Occ=0.000000D+00 E= 6.093813D+00 MO Center= 1.7D-03, 1.7D-03, -7.5D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.999386 2 F px 21 -0.999394 2 F py - 16 -0.884479 2 F px 17 0.884485 2 F py - 24 -0.446566 2 F px 25 0.446569 2 F py - 11 0.195126 1 C px 12 -0.195128 1 C py + 20 0.999390 2 F px 21 -0.999390 2 F py + 16 -0.884482 2 F px 17 0.884482 2 F py + 24 -0.446567 2 F px 25 0.446567 2 F py + 11 0.195127 1 C px 12 -0.195127 1 C py 31 -0.078356 4 H s 34 0.078356 5 H s - + Vector 33 Occ=0.000000D+00 E= 6.108952D+00 - MO Center= -8.5D-08, -8.5D-08, -7.9D-01, r^2= 3.7D-01 + MO Center= -9.2D-08, -9.2D-08, -7.9D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.446771 2 F pz 18 -1.256540 2 F pz @@ -1521,7 +1521,7 @@ Iterative solution of linear equations 10 0.321590 1 C s 13 -0.179105 1 C pz 19 0.158258 2 F s 9 0.084464 1 C pz 5 -0.075311 1 C pz 29 -0.029693 3 H s - + Vector 34 Occ=0.000000D+00 E= 2.330025D+01 MO Center= -2.4D-10, -2.4D-10, 6.3D-01, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1531,7 +1531,7 @@ Iterative solution of linear equations 29 0.100368 3 H s 32 0.100368 4 H s 35 0.100368 5 H s 13 -0.047313 1 C pz 26 -0.028808 2 F pz - + Vector 35 Occ=0.000000D+00 E= 6.672694D+01 MO Center= -1.8D-11, -1.8D-11, -7.5D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1541,25 +1541,25 @@ Iterative solution of linear equations 10 0.167139 1 C s 26 -0.072377 2 F pz 13 -0.048841 1 C pz 28 -0.033142 3 H s 31 -0.033142 4 H s 34 -0.033142 5 H s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-2.464175D+01 - MO Center= -2.2D-11, -2.2D-11, -7.5D-01, r^2= 1.2D-02 + MO Center= -2.3D-11, -2.3D-11, -7.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.547666 2 F s 15 0.471996 2 F s - + Vector 2 Occ=1.000000D+00 E=-1.024407D+01 - MO Center= -6.4D-12, -6.4D-12, 6.3D-01, r^2= 2.8D-02 + MO Center= -6.5D-12, -6.4D-12, 6.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.562841 1 C s 2 0.464020 1 C s - + Vector 3 Occ=1.000000D+00 E=-1.190496D+00 - MO Center= -1.4D-08, -1.4D-08, -5.5D-01, r^2= 4.2D-01 + MO Center= -1.5D-08, -1.5D-08, -5.5D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.574054 2 F s 23 0.457116 2 F s @@ -1567,9 +1567,9 @@ Iterative solution of linear equations 14 -0.119889 2 F s 22 0.082945 2 F pz 9 -0.067558 1 C pz 2 -0.054584 1 C s 26 0.054194 2 F pz 5 -0.047375 1 C pz - + Vector 4 Occ=1.000000D+00 E=-7.086882D-01 - MO Center= 8.2D-09, 8.2D-09, 5.7D-01, r^2= 1.3D+00 + MO Center= 8.1D-09, 8.1D-09, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.466243 1 C s 10 0.313846 1 C s @@ -1577,29 +1577,29 @@ Iterative solution of linear equations 2 -0.166818 1 C s 22 0.113096 2 F pz 1 -0.104708 1 C s 27 0.093043 3 H s 30 0.093043 4 H s 33 0.093043 5 H s - + Vector 5 Occ=1.000000D+00 E=-4.879138D-01 MO Center= 8.9D-02, 8.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.198140 1 C px 8 0.198139 1 C py - 20 0.175377 2 F px 21 0.175376 2 F py - 24 0.151185 2 F px 25 0.151184 2 F py + 7 0.198164 1 C px 8 0.198116 1 C py + 20 0.175397 2 F px 21 0.175355 2 F py + 24 0.151203 2 F px 25 0.151166 2 F py 28 0.147567 3 H s 27 0.132054 3 H s - 3 0.125792 1 C px 4 0.125791 1 C py - + 3 0.125807 1 C px 4 0.125776 1 C py + Vector 6 Occ=1.000000D+00 E=-4.879138D-01 MO Center= -8.9D-02, -8.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.198139 1 C px 8 -0.198140 1 C py - 20 0.175376 2 F px 21 -0.175377 2 F py - 24 0.151184 2 F px 25 -0.151185 2 F py - 31 0.127797 4 H s 34 -0.127796 5 H s - 3 0.125791 1 C px 4 -0.125792 1 C py - + 7 0.198116 1 C px 8 -0.198164 1 C py + 20 0.175355 2 F px 21 -0.175397 2 F py + 24 0.151166 2 F px 25 -0.151202 2 F py + 31 0.127805 4 H s 34 -0.127788 5 H s + 3 0.125776 1 C px 4 -0.125807 1 C py + Vector 7 Occ=1.000000D+00 E=-4.814896D-01 - MO Center= -7.0D-08, -7.0D-08, -2.9D-01, r^2= 1.3D+00 + MO Center= -9.2D-08, -9.2D-08, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.358056 2 F pz 26 0.317885 2 F pz @@ -1607,27 +1607,27 @@ Iterative solution of linear equations 5 -0.157557 1 C pz 23 -0.141848 2 F s 19 -0.127100 2 F s 10 -0.099828 1 C s 13 -0.070221 1 C pz 27 -0.051963 3 H s - + Vector 8 Occ=1.000000D+00 E=-3.432645D-01 MO Center= 8.4D-02, 8.4D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.278074 2 F px 25 0.278081 2 F py - 20 0.265849 2 F px 21 0.265856 2 F py - 28 -0.221432 3 H s 16 0.191684 2 F px - 17 0.191688 2 F py 7 -0.126719 1 C px - 8 -0.126722 1 C py 27 -0.120843 3 H s - + 24 0.278087 2 F px 25 0.278068 2 F py + 20 0.265862 2 F px 21 0.265843 2 F py + 28 -0.221432 3 H s 16 0.191693 2 F px + 17 0.191679 2 F py 7 -0.126725 1 C px + 8 -0.126716 1 C py 27 -0.120843 3 H s + Vector 9 Occ=1.000000D+00 E=-3.432645D-01 MO Center= -8.4D-02, -8.4D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.278081 2 F px 25 -0.278074 2 F py - 20 0.265856 2 F px 21 -0.265849 2 F py - 16 0.191688 2 F px 17 -0.191684 2 F py - 31 -0.191765 4 H s 34 0.191767 5 H s - 7 -0.126722 1 C px 8 0.126719 1 C py - + 24 0.278068 2 F px 25 -0.278087 2 F py + 20 0.265843 2 F px 21 -0.265862 2 F py + 16 0.191679 2 F px 17 -0.191693 2 F py + 31 -0.191770 4 H s 34 0.191762 5 H s + 7 -0.126716 1 C px 8 0.126725 1 C py + Vector 10 Occ=0.000000D+00 E= 4.747259D-02 MO Center= -2.6D-07, -2.6D-07, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1637,7 +1637,7 @@ Iterative solution of linear equations 13 0.385909 1 C pz 6 0.191504 1 C s 9 0.101763 1 C pz 2 -0.088726 1 C s 5 0.076416 1 C pz 28 -0.064871 3 H s - + Vector 11 Occ=0.000000D+00 E= 9.454739D-02 MO Center= 6.3D-07, 6.3D-07, 5.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1647,47 +1647,47 @@ Iterative solution of linear equations 9 0.269635 1 C pz 22 0.217584 2 F pz 6 -0.177960 1 C s 5 0.166919 1 C pz 18 0.161726 2 F pz 19 0.161915 2 F s - + Vector 12 Occ=0.000000D+00 E= 1.052321D-01 MO Center= -5.1D-01, -5.1D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.719306 4 H s 35 -1.719444 5 H s - 11 -0.766212 1 C px 12 0.766105 1 C py - 7 -0.180089 1 C px 8 0.180064 1 C py - 3 -0.125349 1 C px 4 0.125332 1 C py - 24 0.075097 2 F px 25 -0.075087 2 F py - + 32 1.719354 4 H s 35 -1.719397 5 H s + 11 -0.766175 1 C px 12 0.766142 1 C py + 7 -0.180081 1 C px 8 0.180073 1 C py + 3 -0.125343 1 C px 4 0.125338 1 C py + 24 0.075094 2 F px 25 -0.075090 2 F py + Vector 13 Occ=0.000000D+00 E= 1.052321D-01 MO Center= 5.1D-01, 5.1D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.985363 3 H s 32 -0.992801 4 H s - 35 -0.992561 5 H s 11 -0.766103 1 C px - 12 -0.766210 1 C py 7 -0.180065 1 C px - 8 -0.180090 1 C py 3 -0.125332 1 C px - 4 -0.125349 1 C py 24 0.075086 2 F px - + 29 1.985363 3 H s 32 -0.992718 4 H s + 35 -0.992644 5 H s 11 -0.766140 1 C px + 12 -0.766174 1 C py 7 -0.180073 1 C px + 8 -0.180081 1 C py 3 -0.125338 1 C px + 4 -0.125343 1 C py 24 0.075090 2 F px + Vector 14 Occ=0.000000D+00 E= 3.037567D-01 MO Center= 1.5D-01, 1.5D-01, 6.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -1.138306 4 H s 34 1.138306 5 H s - 11 1.114508 1 C px 12 -1.114509 1 C py - 24 -0.196587 2 F px 25 0.196587 2 F py - 32 0.191183 4 H s 35 -0.191183 5 H s + 31 -1.138308 4 H s 34 1.138304 5 H s + 11 1.114505 1 C px 12 -1.114513 1 C py + 24 -0.196586 2 F px 25 0.196587 2 F py + 32 0.191184 4 H s 35 -0.191183 5 H s 30 -0.076810 4 H s 33 0.076810 5 H s - + Vector 15 Occ=0.000000D+00 E= 3.037571D-01 MO Center= -1.5D-01, -1.5D-01, 6.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.314407 3 H s 11 -1.114507 1 C px - 12 -1.114506 1 C py 31 -0.657198 4 H s - 34 -0.657199 5 H s 29 -0.220760 3 H s + 28 1.314407 3 H s 11 -1.114511 1 C px + 12 -1.114503 1 C py 31 -0.657195 4 H s + 34 -0.657202 5 H s 29 -0.220760 3 H s 24 0.196587 2 F px 25 0.196586 2 F py - 32 0.110381 4 H s 35 0.110381 5 H s - + 32 0.110381 4 H s 35 0.110382 5 H s + Vector 16 Occ=0.000000D+00 E= 4.233400D-01 MO Center= 5.5D-07, 5.5D-07, 6.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1697,7 +1697,7 @@ Iterative solution of linear equations 31 -0.518500 4 H s 34 -0.518500 5 H s 6 0.509738 1 C s 5 -0.260636 1 C pz 23 0.250508 2 F s 22 -0.234428 2 F pz - + Vector 17 Occ=0.000000D+00 E= 4.734905D-01 MO Center= -4.3D-06, -4.3D-06, 6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1707,27 +1707,27 @@ Iterative solution of linear equations 9 0.538340 1 C pz 23 -0.482214 2 F s 13 -0.339590 1 C pz 29 0.272332 3 H s 32 0.272345 4 H s 35 0.272345 5 H s - + Vector 18 Occ=0.000000D+00 E= 5.538393D-01 MO Center= -1.8D-01, -1.8D-01, 8.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.673023 4 H s 35 -1.673027 5 H s - 11 -1.365688 1 C px 12 1.365682 1 C py - 7 0.739515 1 C px 8 -0.739511 1 C py - 31 -0.450053 4 H s 34 0.450054 5 H s - 3 0.193560 1 C px 4 -0.193559 1 C py - + 32 1.673026 4 H s 35 -1.673024 5 H s + 11 -1.365683 1 C px 12 1.365687 1 C py + 7 0.739512 1 C px 8 -0.739514 1 C py + 31 -0.450054 4 H s 34 0.450053 5 H s + 3 0.193559 1 C px 4 -0.193560 1 C py + Vector 19 Occ=0.000000D+00 E= 5.538398D-01 MO Center= 1.8D-01, 1.8D-01, 8.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.931845 3 H s 11 -1.365684 1 C px - 12 -1.365691 1 C py 32 -0.965923 4 H s - 35 -0.965915 5 H s 7 0.739511 1 C px - 8 0.739514 1 C py 28 -0.519677 3 H s - 31 0.259835 4 H s 34 0.259833 5 H s - + 29 1.931845 3 H s 11 -1.365689 1 C px + 12 -1.365686 1 C py 32 -0.965917 4 H s + 35 -0.965921 5 H s 7 0.739514 1 C px + 8 0.739512 1 C py 28 -0.519677 3 H s + 31 0.259833 4 H s 34 0.259835 5 H s + Vector 20 Occ=0.000000D+00 E= 7.118886D-01 MO Center= -1.2D-06, -1.2D-06, 9.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1737,7 +1737,7 @@ Iterative solution of linear equations 35 -0.937575 5 H s 13 0.548235 1 C pz 23 -0.519731 2 F s 28 -0.452215 3 H s 31 -0.452215 4 H s 34 -0.452215 5 H s - + Vector 21 Occ=0.000000D+00 E= 1.028747D+00 MO Center= 1.2D-06, 1.2D-06, -1.2D+00, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1747,27 +1747,27 @@ Iterative solution of linear equations 9 0.402098 1 C pz 23 -0.265515 2 F s 18 -0.216548 2 F pz 10 0.208714 1 C s 13 -0.095157 1 C pz 15 -0.076638 2 F s - + Vector 22 Occ=0.000000D+00 E= 1.055298D+00 MO Center= -2.7D-02, -2.7D-02, -7.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.945862 2 F px 25 0.945862 2 F py - 20 -0.553981 2 F px 21 -0.553981 2 F py - 11 -0.526196 1 C px 12 -0.526196 1 C py + 24 0.945860 2 F px 25 0.945864 2 F py + 20 -0.553979 2 F px 21 -0.553982 2 F py + 11 -0.526194 1 C px 12 -0.526197 1 C py 28 0.337967 3 H s 16 -0.184351 2 F px - 17 -0.184351 2 F py 31 -0.168984 4 H s - + 17 -0.184352 2 F py 31 -0.168985 4 H s + Vector 23 Occ=0.000000D+00 E= 1.055298D+00 MO Center= 2.7D-02, 2.7D-02, -7.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.945862 2 F px 25 -0.945862 2 F py - 20 -0.553980 2 F px 21 0.553980 2 F py - 11 -0.526195 1 C px 12 0.526195 1 C py - 31 0.292688 4 H s 34 -0.292688 5 H s - 16 -0.184351 2 F px 17 0.184351 2 F py - + 24 0.945864 2 F px 25 -0.945859 2 F py + 20 -0.553982 2 F px 21 0.553979 2 F py + 11 -0.526196 1 C px 12 0.526194 1 C py + 31 0.292688 4 H s 34 -0.292689 5 H s + 16 -0.184352 2 F px 17 0.184351 2 F py + Vector 24 Occ=0.000000D+00 E= 1.699205D+00 MO Center= -2.8D-07, -2.8D-07, -3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1777,7 +1777,7 @@ Iterative solution of linear equations 9 0.659294 1 C pz 13 0.482310 1 C pz 28 0.459507 3 H s 31 0.459507 4 H s 34 0.459507 5 H s 22 -0.290105 2 F pz - + Vector 25 Occ=0.000000D+00 E= 2.175485D+00 MO Center= 2.4D-06, 2.4D-06, 9.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1787,27 +1787,27 @@ Iterative solution of linear equations 27 -0.868762 3 H s 30 -0.868758 4 H s 33 -0.868758 5 H s 23 0.470972 2 F s 9 -0.381038 1 C pz 5 0.323847 1 C pz - + Vector 26 Occ=0.000000D+00 E= 2.192216D+00 MO Center= 3.7D-01, 3.7D-01, 9.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.771792 3 H s 27 -1.158646 3 H s - 29 -0.977705 3 H s 31 -0.885800 4 H s - 34 -0.886001 5 H s 30 0.579260 4 H s - 33 0.579392 5 H s 7 -0.495197 1 C px - 8 -0.495132 1 C py 32 0.488798 4 H s - + 29 -0.977705 3 H s 31 -0.885737 4 H s + 34 -0.886064 5 H s 30 0.579219 4 H s + 33 0.579433 5 H s 7 -0.495217 1 C px + 8 -0.495112 1 C py 32 0.488763 4 H s + Vector 27 Occ=0.000000D+00 E= 2.192216D+00 MO Center= -3.7D-01, -3.7D-01, 9.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.534478 4 H s 34 -1.534361 5 H s - 30 -1.003457 4 H s 33 1.003381 5 H s - 32 -0.846750 4 H s 35 0.846686 5 H s - 7 -0.495132 1 C px 8 0.495197 1 C py - 3 0.348683 1 C px 4 -0.348729 1 C py - + 31 1.534514 4 H s 34 -1.534325 5 H s + 30 -1.003480 4 H s 33 1.003357 5 H s + 32 -0.846770 4 H s 35 0.846666 5 H s + 7 -0.495112 1 C px 8 0.495217 1 C py + 3 0.348669 1 C px 4 -0.348743 1 C py + Vector 28 Occ=0.000000D+00 E= 2.769103D+00 MO Center= -2.8D-10, -2.8D-10, 7.4D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1817,49 +1817,49 @@ Iterative solution of linear equations 28 0.420580 3 H s 31 0.420581 4 H s 34 0.420581 5 H s 26 0.295160 2 F pz 27 -0.282186 3 H s 30 -0.282186 4 H s - + Vector 29 Occ=0.000000D+00 E= 2.830900D+00 MO Center= 1.1D-02, 1.1D-02, 6.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.131257 1 C px 8 -1.131253 1 C py - 3 -0.890494 1 C px 4 0.890491 1 C py - 11 -0.778027 1 C px 12 0.778024 1 C py - 30 -0.530933 4 H s 33 0.530934 5 H s - 31 0.415782 4 H s 34 -0.415783 5 H s - + 7 1.131253 1 C px 8 -1.131257 1 C py + 3 -0.890491 1 C px 4 0.890494 1 C py + 11 -0.778024 1 C px 12 0.778027 1 C py + 30 -0.530934 4 H s 33 0.530933 5 H s + 31 0.415783 4 H s 34 -0.415782 5 H s + Vector 30 Occ=0.000000D+00 E= 2.830900D+00 MO Center= -1.1D-02, -1.1D-02, 6.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.131253 1 C px 8 1.131257 1 C py - 3 -0.890491 1 C px 4 -0.890494 1 C py - 11 -0.778024 1 C px 12 -0.778027 1 C py + 7 1.131257 1 C px 8 1.131253 1 C py + 3 -0.890494 1 C px 4 -0.890491 1 C py + 11 -0.778027 1 C px 12 -0.778025 1 C py 27 -0.613069 3 H s 28 0.480104 3 H s - 29 0.422137 3 H s 30 0.306536 4 H s - + 29 0.422137 3 H s 30 0.306534 4 H s + Vector 31 Occ=0.000000D+00 E= 6.093813D+00 MO Center= -1.7D-03, -1.7D-03, -7.5D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.999394 2 F px 21 0.999386 2 F py - 16 -0.884485 2 F px 17 -0.884479 2 F py - 24 -0.446569 2 F px 25 -0.446566 2 F py - 11 0.195128 1 C px 12 0.195126 1 C py + 20 0.999390 2 F px 21 0.999390 2 F py + 16 -0.884482 2 F px 17 -0.884482 2 F py + 24 -0.446567 2 F px 25 -0.446567 2 F py + 11 0.195127 1 C px 12 0.195127 1 C py 28 -0.090478 3 H s 29 -0.074164 3 H s - + Vector 32 Occ=0.000000D+00 E= 6.093813D+00 MO Center= 1.7D-03, 1.7D-03, -7.5D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.999386 2 F px 21 -0.999394 2 F py - 16 -0.884479 2 F px 17 0.884485 2 F py - 24 -0.446566 2 F px 25 0.446569 2 F py - 11 0.195126 1 C px 12 -0.195128 1 C py + 20 0.999390 2 F px 21 -0.999390 2 F py + 16 -0.884482 2 F px 17 0.884482 2 F py + 24 -0.446567 2 F px 25 0.446567 2 F py + 11 0.195127 1 C px 12 -0.195127 1 C py 31 -0.078356 4 H s 34 0.078356 5 H s - + Vector 33 Occ=0.000000D+00 E= 6.108952D+00 - MO Center= -8.5D-08, -8.5D-08, -7.9D-01, r^2= 3.7D-01 + MO Center= -9.2D-08, -9.2D-08, -7.9D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.446771 2 F pz 18 -1.256540 2 F pz @@ -1867,7 +1867,7 @@ Iterative solution of linear equations 10 0.321590 1 C s 13 -0.179105 1 C pz 19 0.158258 2 F s 9 0.084464 1 C pz 5 -0.075311 1 C pz 29 -0.029693 3 H s - + Vector 34 Occ=0.000000D+00 E= 2.330025D+01 MO Center= -2.4D-10, -2.4D-10, 6.3D-01, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1877,7 +1877,7 @@ Iterative solution of linear equations 29 0.100368 3 H s 32 0.100368 4 H s 35 0.100368 5 H s 13 -0.047313 1 C pz 26 -0.028808 2 F pz - + Vector 35 Occ=0.000000D+00 E= 6.672694D+01 MO Center= -1.8D-11, -1.8D-11, -7.5D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1887,7 +1887,7 @@ Iterative solution of linear equations 10 0.167139 1 C s 26 -0.072377 2 F pz 13 -0.048841 1 C pz 28 -0.033142 3 H s 31 -0.033142 4 H s 34 -0.033142 5 H s - + alpha - beta orbital overlaps ----------------------------- @@ -1916,36 +1916,36 @@ Iterative solution of linear equations Expectation value of S2: -------------------------- = -0.0000 (Exact = 0.0000) - + center of mass -------------- - x = -0.00000000 y = -0.00000000 z = -0.20412880 + x = -0.00000000 y = 0.00000000 z = -0.20412880 moments of inertia (a.u.) ------------------ 70.047499012709 -0.000000000000 0.000000000000 -0.000000000000 70.047499012709 0.000000000000 0.000000000000 0.000000000000 11.406608960443 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.852696 0.426348 0.426348 0.000000 - + 2 2 0 0 -8.785226 -7.222124 -7.222124 5.659023 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 -0.000000 2 0 2 0 -8.785226 -7.222124 -7.222124 5.659023 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 2 0 0 2 -9.357894 -23.186881 -23.186881 37.015869 - + ----------------------------------- Indirect Spin-Spin Coupling Tensors @@ -1958,8 +1958,8 @@ Iterative solution of linear equations NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 9 nbeta = 9 @@ -1970,7 +1970,7 @@ Iterative solution of linear equations max iterations = 50 max subspace = 260 - SCF residual: 8.3636184310135232E-006 + SCF residual: 8.363282547848505E-006 Iterative solution of linear equations @@ -1979,16 +1979,16 @@ Iterative solution of linear equations Maximum subspace 260 Iterations 50 Convergence 1.0D-04 - Start time 14.5 + Start time 3.3 iter nsub residual time ---- ------ -------- --------- - 1 26 3.49D+01 24.2 - 2 52 1.93D+00 34.0 - 3 78 7.25D-02 43.8 - 4 104 2.73D-03 53.6 - 5 130 3.84D-05 63.3 + 1 26 3.49D+01 4.7 + 2 52 1.93D+00 6.1 + 3 78 7.25D-02 7.4 + 4 104 2.73D-03 8.8 + 5 130 3.84D-05 10.2 ---------------------------------------------- Calculating Paramagnetic Spin-Orbit Responses @@ -1996,8 +1996,8 @@ Iterative solution of linear equations NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 9 nbeta = 9 @@ -2008,7 +2008,7 @@ Iterative solution of linear equations max iterations = 50 max subspace = 60 - SCF residual: 8.3636184310135232E-006 + SCF residual: 8.363282551645212E-006 Iterative solution of linear equations @@ -2017,15 +2017,15 @@ Iterative solution of linear equations Maximum subspace 60 Iterations 50 Convergence 1.0D-04 - Start time 63.9 + Start time 10.4 iter nsub residual time ---- ------ -------- --------- - 1 6 2.33D+00 66.6 - 2 12 1.96D-01 69.2 - 3 18 6.16D-03 71.9 - 4 24 9.02D-05 74.5 + 1 6 2.33D+00 10.7 + 2 12 1.96D-01 11.1 + 3 18 6.16D-03 11.5 + 4 24 9.02D-05 11.9 ---------------------------------- Indirect Spin-Spin Tensors (in Hz) @@ -2124,82 +2124,85 @@ Iterative solution of linear equations - Task times cpu: 63.6s wall: 63.7s - - + Task times cpu: 9.3s wall: 9.3s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 4810 4810 1.12e+06 1.32e+05 1.21e+06 5729 0 1427 -number of processes/call 6.96e+12 4.99e+12 -6.27e+12 0.00e+00 0.00e+00 -bytes total: 1.26e+09 9.33e+07 1.44e+09 9.80e+03 0.00e+00 1.14e+04 -bytes remote: 5.81e+08 1.65e+07 9.28e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 3907320 bytes - MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 106, address 0x561345064738: - type of elements: double precision - number of elements: 83432410 - address of client space: 0x5613450647c0 - index for client space: 11780435 - total number of bytes: 667459424 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 26 57 - current total bytes 667459424 0 - maximum total bytes 670916616 22512760 - maximum total K-bytes 670917 22513 - maximum total M-bytes 671 23 - - + current number of blocks 0 0 + maximum number of blocks 25 65 + current total bytes 0 0 + maximum total bytes 1097752 22512808 + maximum total K-bytes 1098 22513 + maximum total M-bytes 2 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, - Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 74.5s wall: 74.6s + Total times cpu: 11.9s wall: 11.9s diff --git a/QA/tests/tddft_ac_co/tddft_ac_co.out b/QA/tests/tddft_ac_co/tddft_ac_co.out index f0cb9bbcec..a6affcfb18 100644 --- a/QA/tests/tddft_ac_co/tddft_ac_co.out +++ b/QA/tests/tddft_ac_co/tddft_ac_co.out @@ -1,5 +1,6 @@ - argument 1 = tddft_ac_co.nw - + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/tddft_ac_co/tddft_ac_co.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -48,26 +49,26 @@ task tddft energy - - - Northwest Computational Chemistry Package (NWChem) 6.5 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2014 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -83,16 +84,17 @@ task tddft energy Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Sat Aug 30 22:29:40 2014 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 16:54:23 2026 - compiled = Sat_Aug_30_06:49:11_2014 - source = /home/niri/nwchem/nwchem-6.5 - nwchem branch = 6.5 - nwchem revision = 26025 - ga revision = 10501 - input = tddft_ac_co.nw + compiled = Mon_Jan_26_16:08:21_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/tddft_ac_co/tddft_ac_co.nw prefix = tddft_ac_co. data base = ./tddft_ac_co.db status = startup @@ -104,56 +106,58 @@ task tddft energy Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 -0.48355714 2 C 6.0000 0.00000000 0.00000000 0.64474286 - + Atomic Mass ----------- - + O 15.994910 C 12.000000 - + Effective nuclear repulsion energy (a.u.) 22.5121935230 @@ -162,38 +166,38 @@ task tddft energy X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.12830 - - + + XYZ format geometry ------------------- 2 geometry O 0.00000000 0.00000000 -0.48355714 C 0.00000000 0.00000000 0.64474286 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -206,9 +210,6 @@ task tddft energy - library name resolved from: environment - library file name is: - Basis "ao basis" -> "" (spherical) ----- C (Carbon) @@ -223,7 +224,7 @@ task tddft energy 1 S 7.49500000E+00 0.448564 1 S 2.79700000E+00 0.285074 1 S 5.21500000E-01 0.015204 - + 2 S 6.66500000E+03 -0.000146 2 S 1.00000000E+03 -0.001154 2 S 2.28000000E+02 -0.005725 @@ -232,23 +233,23 @@ task tddft energy 2 S 7.49500000E+00 -0.149981 2 S 2.79700000E+00 -0.127262 2 S 5.21500000E-01 0.544529 - + 3 S 1.59600000E-01 1.000000 - + 4 S 4.69000000E-02 1.000000 - + 5 P 9.43900000E+00 0.038109 5 P 2.00200000E+00 0.209480 5 P 5.45600000E-01 0.508557 - + 6 P 1.51700000E-01 1.000000 - + 7 P 4.04100000E-02 1.000000 - + 8 D 5.50000000E-01 1.000000 - + 9 D 1.51000000E-01 1.000000 - + O (Oxygen) ---------- Exponent Coefficients @@ -261,7 +262,7 @@ task tddft energy 1 S 1.32700000E+01 0.448719 1 S 5.02500000E+00 0.270952 1 S 1.01300000E+00 0.015458 - + 2 S 1.17200000E+04 -0.000160 2 S 1.75900000E+03 -0.001263 2 S 4.00800000E+02 -0.006267 @@ -270,23 +271,23 @@ task tddft energy 2 S 1.32700000E+01 -0.165411 2 S 5.02500000E+00 -0.116955 2 S 1.01300000E+00 0.557368 - + 3 S 3.02300000E-01 1.000000 - + 4 S 7.89600000E-02 1.000000 - + 5 P 1.77000000E+01 0.043018 5 P 3.85400000E+00 0.228913 5 P 1.04600000E+00 0.508728 - + 6 P 2.75300000E-01 1.000000 - + 7 P 6.85600000E-02 1.000000 - + 8 D 1.18500000E+00 1.000000 - + 9 D 3.32000000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -297,11 +298,11 @@ task tddft energy O aug-cc-pVDZ 9 23 4s3p2d - + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -314,14 +315,14 @@ task tddft energy Symmetry analysis of basis -------------------------- - + a1 22 a2 4 b1 10 b2 10 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -333,20 +334,20 @@ task tddft energy Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 46 number of shells: 18 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Casida-Salahub correction with a shift 0.183700 au - + Grid Information ---------------- Grid used for XC integration: medium @@ -355,40 +356,40 @@ task tddft energy Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 9.0 434 - C 0.70 49 8.0 434 + C 0.70 49 9.0 434 Grid pruning is: on Number of quadrature shells: 98 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - + Schwarz screening/accCoul: 1.00D-08 + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -112.43383664 - + Non-variational initial energy ------------------------------ @@ -397,35 +398,36 @@ task tddft energy 2-e energy = 62.175259 HOMO = -0.391857 LUMO = 0.019273 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 a1 3 a1 4 a1 5 b2 - 6 b1 7 a1 8 b1 9 b2 10 a1 - 11 a1 12 b1 13 b2 14 a1 15 b2 + + 1 a1 2 a1 3 a1 4 a1 5 b1 + 6 b2 7 a1 8 b2 9 b1 10 a1 + 11 a1 12 b2 13 b1 14 a1 15 b2 16 b1 17 a1 - - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 + Local filesystem for scratch_dir Integral file = ./tddft_ac_co.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 16991 + Max. records in memory = 4 Max. records in file = 591281 No. of bits per label = 8 No. of bits per value = 64 @@ -434,267 +436,533 @@ task tddft energy File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./tddft_ac_co.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 90615 + Max. records in memory = 5 Max. recs in file = 3153247 + + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.85 12847132 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 25.89 25888822 + Stack Space remaining (MW): 26.21 26214028 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -112.3719555370 -1.35D+02 2.73D-02 5.58D-01 0.6 - d= 0,ls=0.0,diis 2 -112.0024140653 3.70D-01 1.79D-02 4.64D+00 0.7 - d= 0,ls=0.0,diis 3 -112.4292512274 -4.27D-01 1.57D-03 2.86D-02 0.8 - d= 0,ls=0.0,diis 4 -112.4302312876 -9.80D-04 6.76D-04 2.52D-03 0.9 - d= 0,ls=0.0,diis 5 -112.4314910464 -1.26D-03 1.06D-04 1.96D-05 1.0 + d= 0,ls=0.0,diis 1 -112.3719552578 -1.35D+02 2.73D-02 5.59D-01 0.7 + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -112.0002966540 3.72D-01 1.80D-02 4.66D+00 0.9 + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -112.4292761750 -4.29D-01 1.57D-03 2.85D-02 1.1 + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -112.4302552871 -9.79D-04 6.77D-04 2.53D-03 1.3 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -112.4315076282 -1.25D-03 1.03D-04 2.00D-05 1.5 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + Resetting Diis - d= 0,ls=0.0,diis 6 -112.4314324140 5.86D-05 1.43D-05 1.20D-06 1.2 - d= 0,ls=0.0,diis 7 -112.4314286124 3.80D-06 8.06D-06 5.59D-08 1.3 - d= 0,ls=0.0,diis 8 -112.4314220057 6.61D-06 5.90D-06 5.91D-07 1.4 - d= 0,ls=0.0,diis 9 -112.4314265424 -4.54D-06 3.34D-07 6.38D-10 1.5 - d= 0,ls=0.0,diis 10 -112.4314268917 -3.49D-07 5.10D-08 1.57D-11 1.6 + d= 0,ls=0.0,diis 6 -112.4314477694 5.99D-05 1.34D-05 1.32D-06 1.7 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -112.4314434581 4.31D-06 8.64D-06 6.53D-08 1.9 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 8 -112.4314364054 7.05D-06 6.38D-06 6.95D-07 2.1 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 9 -112.4314412510 -4.85D-06 3.54D-07 7.45D-10 2.3 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 10 -112.4314416273 -3.76D-07 5.43D-08 1.94D-11 2.5 - Total DFT energy = -112.431426891666 - One electron energy = -197.978592226057 - Coulomb energy = 75.984182836852 - Exchange-Corr. energy = -12.949211025447 + Total DFT energy = -112.431441627323 + One electron energy = -197.979049995484 + Coulomb energy = 75.984664155558 + Exchange-Corr. energy = -12.949249310383 Nuclear repulsion energy = 22.512193522986 - Numeric. integr. density = 14.000000555257 - - Total iterative time = 1.3s + Numeric. integr. density = 14.000000295625 + Total iterative time = 2.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 5.0 5.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.892045D+01 Symmetry=a1 - MO Center= -2.1D-14, -8.9D-19, -4.8D-01, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.892054D+01 Symmetry=a1 + MO Center= 5.5D-19, 5.8D-16, -4.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.007153 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.011789D+01 Symmetry=a1 - MO Center= -5.6D-14, -8.1D-19, 6.4D-01, r^2= 2.8D-02 + 1 1.007153 1 O s 3 -0.028678 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.011768D+01 Symmetry=a1 + MO Center= -7.3D-18, 5.1D-15, 6.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.010412 2 C s - - Vector 3 Occ=2.000000D+00 E=-1.247122D+00 Symmetry=a1 - MO Center= 6.9D-11, 1.6D-17, -1.6D-01, r^2= 4.3D-01 + 24 1.010431 2 C s 25 0.026053 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.247153D+00 Symmetry=a1 + MO Center= -8.1D-16, 1.1D-13, -1.6D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.413711 1 O s 3 0.333524 1 O s - 30 -0.230554 2 C pz 25 0.228009 2 C s - 7 0.179279 1 O pz - - Vector 4 Occ=2.000000D+00 E=-6.951882D-01 Symmetry=a1 - MO Center= -1.4D-10, 1.3D-16, -4.9D-01, r^2= 7.8D-01 + 2 0.413735 1 O s 3 0.333473 1 O s + 30 -0.230563 2 C pz 25 0.228115 2 C s + 7 0.179253 1 O pz 26 0.143789 2 C s + 4 -0.068922 1 O s 39 0.038837 2 C d 0 + 13 -0.027232 1 O pz 27 0.025074 2 C s + + Vector 4 Occ=2.000000D+00 E=-6.952648D-01 Symmetry=a1 + MO Center= 8.5D-17, -1.4D-11, -4.9D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.488650 1 O pz 3 -0.434416 1 O s - 26 0.308250 2 C s 25 0.287323 2 C s - 2 -0.239630 1 O s 10 0.192721 1 O pz - 4 -0.187450 1 O s - - Vector 5 Occ=2.000000D+00 E=-6.213805D-01 Symmetry=b2 - MO Center= -1.1D-26, -6.0D-17, -1.8D-01, r^2= 8.0D-01 + 7 0.488644 1 O pz 3 -0.434514 1 O s + 26 0.308269 2 C s 25 0.287449 2 C s + 2 -0.239624 1 O s 10 0.192626 1 O pz + 4 -0.187502 1 O s 30 -0.131715 2 C pz + 27 0.061663 2 C s 33 -0.027129 2 C pz + + Vector 5 Occ=2.000000D+00 E=-6.214457D-01 Symmetry=b1 + MO Center= 8.5D-16, -9.0D-30, -1.8D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558734 1 O py 29 0.329145 2 C py - 9 0.317420 1 O py - - Vector 6 Occ=2.000000D+00 E=-6.213805D-01 Symmetry=b1 - MO Center= -7.7D-12, -4.2D-26, -1.8D-01, r^2= 8.0D-01 + 5 0.558712 1 O px 28 0.329324 2 C px + 8 0.317342 1 O px 31 0.119691 2 C px + 40 0.048352 2 C d 1 11 0.035551 1 O px + + Vector 6 Occ=2.000000D+00 E=-6.214457D-01 Symmetry=b2 + MO Center= -4.9D-32, -8.9D-14, -1.8D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.558734 1 O px 28 0.329145 2 C px - 8 0.317420 1 O px - - Vector 7 Occ=2.000000D+00 E=-5.067600D-01 Symmetry=a1 - MO Center= 5.9D-10, 2.3D-17, 8.7D-01, r^2= 1.1D+00 + 6 0.558712 1 O py 29 0.329324 2 C py + 9 0.317342 1 O py 32 0.119691 2 C py + 38 -0.048352 2 C d -1 12 0.035551 1 O py + + Vector 7 Occ=2.000000D+00 E=-5.066910D-01 Symmetry=a1 + MO Center= -2.8D-16, -2.4D-11, 8.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.458267 2 C pz 26 0.420955 2 C s - 7 -0.276637 1 O pz 25 0.252808 2 C s - 33 0.198493 2 C pz 4 0.164792 1 O s - - Vector 8 Occ=0.000000D+00 E=-2.550514D-01 Symmetry=b2 - MO Center= -7.1D-11, 1.9D-16, 4.5D-01, r^2= 1.5D+00 + 30 0.458089 2 C pz 26 0.421253 2 C s + 7 -0.276697 1 O pz 25 0.252927 2 C s + 33 0.198372 2 C pz 4 0.164545 1 O s + 10 -0.068325 1 O pz 2 -0.049706 1 O s + 39 -0.041838 2 C d 0 3 0.039042 1 O s + + Vector 8 Occ=0.000000D+00 E=-2.551728D-01 Symmetry=b1 + MO Center= 1.5D-16, 1.2D-13, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.575543 2 C py 32 0.551020 2 C py - 6 -0.411477 1 O py 9 -0.357847 1 O py - 12 -0.196183 1 O py 35 0.185230 2 C py - - Vector 9 Occ=0.000000D+00 E=-2.550514D-01 Symmetry=b1 - MO Center= -6.2D-10, 4.1D-18, 4.5D-01, r^2= 1.5D+00 + 28 0.575869 2 C px 31 0.550789 2 C px + 5 -0.411549 1 O px 8 -0.357959 1 O px + 11 -0.196146 1 O px 34 0.185025 2 C px + + Vector 9 Occ=0.000000D+00 E=-2.551728D-01 Symmetry=b2 + MO Center= 3.6D-18, 2.3D-11, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.575543 2 C px 31 0.551020 2 C px - 5 -0.411477 1 O px 8 -0.357847 1 O px - 11 -0.196183 1 O px 34 0.185230 2 C px - - Vector 10 Occ=0.000000D+00 E=-1.224548D-01 Symmetry=a1 - MO Center= 2.8D-22, -2.8D-16, -6.0D-01, r^2= 6.6D+00 + 29 0.575869 2 C py 32 0.550789 2 C py + 6 -0.411549 1 O py 9 -0.357959 1 O py + 12 -0.196146 1 O py 35 0.185025 2 C py + + Vector 10 Occ=0.000000D+00 E=-1.224495D-01 Symmetry=a1 + MO Center= -2.9D-17, -6.7D-10, -6.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.875582 2 C s 4 -1.025749 1 O s - 36 -0.584791 2 C pz 3 -0.466128 1 O s - 33 -0.418035 2 C pz 13 -0.355858 1 O pz - - Vector 11 Occ=0.000000D+00 E=-8.128780D-02 Symmetry=a1 - MO Center= -4.3D-22, 8.0D-17, 1.9D+00, r^2= 6.8D+00 + 27 1.875351 2 C s 4 -1.025543 1 O s + 36 -0.584845 2 C pz 3 -0.466036 1 O s + 33 -0.417914 2 C pz 13 -0.356017 1 O pz + 30 -0.144584 2 C pz 2 -0.119092 1 O s + 25 -0.104502 2 C s 7 0.072896 1 O pz + + Vector 11 Occ=0.000000D+00 E=-8.126477D-02 Symmetry=a1 + MO Center= -2.1D-16, -3.2D-09, 1.9D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.915033 2 C s 36 0.858462 2 C pz - 26 -0.366290 2 C s 4 -0.326662 1 O s - - Vector 12 Occ=0.000000D+00 E=-7.613261D-02 Symmetry=b2 - MO Center= 3.1D-09, -4.9D-16, 3.0D-01, r^2= 8.7D+00 + 27 0.915443 2 C s 36 0.858208 2 C pz + 26 -0.366440 2 C s 4 -0.326918 1 O s + 25 -0.147547 2 C s 33 -0.137654 2 C pz + 3 0.107354 1 O s 30 -0.098552 2 C pz + 2 0.083626 1 O s 13 -0.066414 1 O pz + + Vector 12 Occ=0.000000D+00 E=-7.615087D-02 Symmetry=b1 + MO Center= 2.9D-16, 1.0D-12, 3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.877612 2 C py 12 0.276211 1 O py - 29 -0.272637 2 C py 32 -0.255958 2 C py - - Vector 13 Occ=0.000000D+00 E=-7.613235D-02 Symmetry=b1 - MO Center= -2.7D-10, -1.5D-19, 3.0D-01, r^2= 8.7D+00 + 34 0.877712 2 C px 11 0.275968 1 O px + 28 -0.272598 2 C px 31 -0.255563 2 C px + 5 -0.055941 1 O px + + Vector 13 Occ=0.000000D+00 E=-7.615086D-02 Symmetry=b2 + MO Center= -2.7D-18, 3.4D-09, 3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.877609 2 C px 11 0.276214 1 O px - 28 -0.272637 2 C px 31 -0.255958 2 C px - - Vector 14 Occ=0.000000D+00 E=-1.012222D-02 Symmetry=a1 - MO Center= -5.3D-22, -1.4D-16, -6.4D-01, r^2= 7.2D+00 + 35 0.877712 2 C py 12 0.275968 1 O py + 29 -0.272598 2 C py 32 -0.255564 2 C py + 6 -0.055941 1 O py + + Vector 14 Occ=0.000000D+00 E=-1.012350D-02 Symmetry=a1 + MO Center= -2.0D-18, -2.4D-11, -6.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.881312 1 O pz 26 -0.941692 2 C s - 36 -0.768669 2 C pz 4 0.587076 1 O s - 27 -0.362575 2 C s 33 -0.242564 2 C pz - - Vector 15 Occ=0.000000D+00 E= 2.098089D-02 Symmetry=b2 - MO Center= 9.7D-25, -1.8D-19, 1.8D-01, r^2= 9.7D+00 + 13 1.881357 1 O pz 26 -0.941777 2 C s + 36 -0.769028 2 C pz 4 0.587075 1 O s + 27 -0.362545 2 C s 33 -0.242446 2 C pz + 7 -0.136222 1 O pz 25 -0.064682 2 C s + 3 -0.062295 1 O s 10 -0.059396 1 O pz + + Vector 15 Occ=0.000000D+00 E= 2.096271D-02 Symmetry=b1 + MO Center= -5.8D-18, 1.6D-28, 1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.018085 1 O py 35 -1.568339 2 C py - 6 -0.237044 1 O py 32 -0.216584 2 C py - 9 -0.175777 1 O py - - Vector 16 Occ=0.000000D+00 E= 2.098099D-02 Symmetry=b1 - MO Center= -1.3D-10, -6.6D-25, 1.8D-01, r^2= 9.7D+00 + 11 2.018198 1 O px 34 -1.568308 2 C px + 5 -0.237020 1 O px 31 -0.216778 2 C px + 8 -0.175681 1 O px 45 -0.101359 2 C d 1 + 28 0.087490 2 C px 22 -0.048306 1 O d 1 + + Vector 16 Occ=0.000000D+00 E= 2.096272D-02 Symmetry=b2 + MO Center= -4.8D-20, -3.8D-10, 1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.018085 1 O px 34 -1.568340 2 C px - 5 -0.237044 1 O px 31 -0.216584 2 C px - 8 -0.175777 1 O px - - Vector 17 Occ=0.000000D+00 E= 8.721868D-02 Symmetry=a1 - MO Center= 5.6D-22, 3.8D-16, -3.5D-01, r^2= 1.0D+01 + 12 2.018198 1 O py 35 -1.568308 2 C py + 6 -0.237020 1 O py 32 -0.216778 2 C py + 9 -0.175681 1 O py 43 0.101359 2 C d -1 + 29 0.087490 2 C py 20 0.048306 1 O d -1 + + Vector 17 Occ=0.000000D+00 E= 8.722529D-02 Symmetry=a1 + MO Center= 4.7D-18, 5.7D-10, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 6.030039 1 O s 27 -3.893769 2 C s - 36 1.945837 2 C pz 26 -1.559753 2 C s - 33 0.715937 2 C pz 44 -0.504493 2 C d 0 - 13 0.457991 1 O pz 10 0.397667 1 O pz - 2 -0.222698 1 O s - - Vector 18 Occ=0.000000D+00 E= 1.109573D-01 Symmetry=a1 - MO Center= -4.9D-09, 3.3D-16, 5.9D-01, r^2= 3.2D+00 + 4 6.031049 1 O s 27 -3.894261 2 C s + 36 1.945781 2 C pz 26 -1.560547 2 C s + 33 0.716239 2 C pz 44 -0.504358 2 C d 0 + 13 0.458492 1 O pz 10 0.397843 1 O pz + 2 -0.222702 1 O s 3 -0.101044 1 O s + + Vector 18 Occ=0.000000D+00 E= 1.109687D-01 Symmetry=a2 + MO Center= -8.8D-16, -1.3D-13, 5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.953999 2 C d 2 - - Vector 19 Occ=0.000000D+00 E= 1.109583D-01 Symmetry=a2 - MO Center= -4.7D-09, -3.6D-16, 5.9D-01, r^2= 3.2D+00 + 42 0.954000 2 C d -2 19 0.062044 1 O d -2 + + Vector 19 Occ=0.000000D+00 E= 1.109689D-01 Symmetry=a1 + MO Center= 2.8D-16, 9.7D-13, 5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.954000 2 C d -2 - - Vector 20 Occ=0.000000D+00 E= 2.003092D-01 Symmetry=a1 - MO Center= -2.1D-21, -7.4D-17, 7.9D-01, r^2= 5.3D+00 + 46 0.954002 2 C d 2 23 0.062042 1 O d 2 + + Vector 20 Occ=0.000000D+00 E= 2.003394D-01 Symmetry=a1 + MO Center= 8.2D-18, 5.5D-11, 7.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.383268 1 O s 26 -2.637813 2 C s - 27 -2.326019 2 C s 13 1.711456 1 O pz - 33 1.461306 2 C pz 10 0.751043 1 O pz - 44 0.700225 2 C d 0 7 0.304917 1 O pz - 25 -0.204402 2 C s - - Vector 21 Occ=0.000000D+00 E= 2.667489D-01 Symmetry=b2 - MO Center= 3.1D-10, 2.2D-15, 1.2D+00, r^2= 4.1D+00 + 4 4.381686 1 O s 26 -2.637115 2 C s + 27 -2.325041 2 C s 13 1.711051 1 O pz + 33 1.460844 2 C pz 10 0.750966 1 O pz + 44 0.700318 2 C d 0 7 0.305018 1 O pz + 25 -0.204425 2 C s 36 -0.144674 2 C pz + + Vector 21 Occ=0.000000D+00 E= 2.667860D-01 Symmetry=b1 + MO Center= -4.5D-16, -6.3D-13, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.441264 2 C d -1 12 1.038974 1 O py - 35 -0.909032 2 C py 9 0.619717 1 O py - 29 -0.341356 2 C py 6 0.161350 1 O py - - Vector 22 Occ=0.000000D+00 E= 2.667489D-01 Symmetry=b1 - MO Center= 1.5D-09, -2.6D-17, 1.2D+00, r^2= 4.1D+00 + 45 1.440667 2 C d 1 11 -1.038213 1 O px + 34 0.909049 2 C px 8 -0.619204 1 O px + 28 0.341798 2 C px 5 -0.161282 1 O px + 31 0.144053 2 C px 22 -0.030582 1 O d 1 + + Vector 22 Occ=0.000000D+00 E= 2.667860D-01 Symmetry=b2 + MO Center= -1.9D-16, -2.7D-08, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.441265 2 C d 1 11 -1.038975 1 O px - 34 0.909032 2 C px 8 -0.619718 1 O px - 28 0.341356 2 C px 5 -0.161350 1 O px - - Vector 23 Occ=0.000000D+00 E= 3.590784D-01 Symmetry=b2 - MO Center= 1.2D-09, -6.9D-15, 7.0D-02, r^2= 3.9D+00 + 43 1.440667 2 C d -1 12 1.038213 1 O py + 35 -0.909049 2 C py 9 0.619204 1 O py + 29 -0.341798 2 C py 6 0.161282 1 O py + 32 -0.144053 2 C py 20 -0.030582 1 O d -1 + + Vector 23 Occ=0.000000D+00 E= 3.589572D-01 Symmetry=b1 + MO Center= -2.9D-16, 1.7D-12, 6.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.119276 2 C py 12 -1.097890 1 O py - 43 -0.929793 2 C d -1 29 -0.772524 2 C py - 9 -0.683575 1 O py 20 -0.365784 1 O d -1 - - Vector 24 Occ=0.000000D+00 E= 3.590784D-01 Symmetry=b1 - MO Center= 3.8D-09, 3.8D-16, 7.0D-02, r^2= 3.9D+00 + 31 2.119332 2 C px 11 -1.098349 1 O px + 45 0.930624 2 C d 1 28 -0.772239 2 C px + 8 -0.683924 1 O px 22 0.365500 1 O d 1 + 40 0.083507 2 C d 1 5 -0.074444 1 O px + + Vector 24 Occ=0.000000D+00 E= 3.589572D-01 Symmetry=b2 + MO Center= 7.1D-16, 1.3D-11, 6.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 2.119276 2 C px 11 -1.097890 1 O px - 45 0.929792 2 C d 1 28 -0.772524 2 C px - 8 -0.683575 1 O px 22 0.365784 1 O d 1 - - Vector 25 Occ=0.000000D+00 E= 3.672944D-01 Symmetry=a1 - MO Center= 2.2D-21, 4.5D-15, 7.4D-01, r^2= 4.5D+00 + 32 2.119332 2 C py 12 -1.098349 1 O py + 43 -0.930624 2 C d -1 29 -0.772239 2 C py + 9 -0.683924 1 O py 20 -0.365500 1 O d -1 + 38 -0.083507 2 C d -1 6 -0.074444 1 O py + + Vector 25 Occ=0.000000D+00 E= 3.673387D-01 Symmetry=a1 + MO Center= 6.2D-16, 2.6D-08, 7.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.624341 1 O s 33 3.599610 2 C pz - 3 3.018871 1 O s 26 -2.615482 2 C s - 27 -2.417836 2 C s 44 -1.654312 2 C d 0 - 10 0.571613 1 O pz 36 0.380877 2 C pz - 30 -0.373742 2 C pz 25 -0.229530 2 C s - - Vector 26 Occ=0.000000D+00 E= 4.838530D-01 Symmetry=a1 - MO Center= 1.4D-21, 3.6D-16, 7.6D-02, r^2= 2.9D+00 + 4 3.626139 1 O s 33 3.600393 2 C pz + 3 3.019890 1 O s 26 -2.617061 2 C s + 27 -2.418704 2 C s 44 -1.654943 2 C d 0 + 10 0.572159 1 O pz 36 0.381388 2 C pz + 30 -0.373120 2 C pz 25 -0.229564 2 C s + + Vector 26 Occ=0.000000D+00 E= 4.838283D-01 Symmetry=a1 + MO Center= 8.8D-17, -8.9D-13, 7.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.282115 1 O s 44 -1.085806 2 C d 0 - 13 -1.042130 1 O pz 30 0.735321 2 C pz - 33 0.711413 2 C pz 36 0.664311 2 C pz - 21 -0.564518 1 O d 0 27 -0.415220 2 C s - 10 0.387805 1 O pz 4 0.345758 1 O s - - Vector 27 Occ=0.000000D+00 E= 6.313495D-01 Symmetry=a1 - MO Center= -1.0D-09, -3.1D-16, -2.8D-01, r^2= 2.2D+00 + 3 1.279338 1 O s 44 -1.084531 2 C d 0 + 13 -1.043629 1 O pz 30 0.735075 2 C pz + 33 0.708128 2 C pz 36 0.663726 2 C pz + 21 -0.564996 1 O d 0 27 -0.412338 2 C s + 10 0.386861 1 O pz 4 0.339622 1 O s + + Vector 27 Occ=0.000000D+00 E= 6.313332D-01 Symmetry=a2 + MO Center= 7.6D-17, 4.7D-13, -2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.126131 1 O d 2 46 -0.633497 2 C d 2 - + 19 1.126130 1 O d -2 42 -0.633494 2 C d -2 + 37 0.049193 2 C d -2 + + Vector 28 Occ=0.000000D+00 E= 6.313334D-01 Symmetry=a1 + MO Center= -4.4D-16, 1.2D-12, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.126130 1 O d 2 46 -0.633491 2 C d 2 + 41 0.049191 2 C d 2 + + Vector 29 Occ=0.000000D+00 E= 6.334264D-01 Symmetry=a1 + MO Center= -3.9D-16, 9.3D-12, 3.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.889527 2 C s 4 -3.308666 1 O s + 13 -1.236601 1 O pz 27 1.159430 2 C s + 25 -0.894681 2 C s 3 -0.845847 1 O s + 33 -0.718250 2 C pz 21 -0.664615 1 O d 0 + 30 -0.610428 2 C pz 44 0.500888 2 C d 0 + + Vector 30 Occ=0.000000D+00 E= 7.383780D-01 Symmetry=b1 + MO Center= 1.0D-15, -1.6D-12, -7.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.044687 1 O px 22 -0.966848 1 O d 1 + 34 -0.547285 2 C px 8 -0.536380 1 O px + 5 0.472708 1 O px 28 -0.461364 2 C px + 45 -0.315916 2 C d 1 31 -0.256599 2 C px + 40 0.143736 2 C d 1 + + Vector 31 Occ=0.000000D+00 E= 7.383780D-01 Symmetry=b2 + MO Center= 9.2D-17, -4.3D-09, -7.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.044687 1 O py 20 0.966848 1 O d -1 + 35 -0.547285 2 C py 9 -0.536380 1 O py + 6 0.472708 1 O py 29 -0.461364 2 C py + 43 0.315916 2 C d -1 32 -0.256599 2 C py + 38 -0.143736 2 C d -1 + + Vector 32 Occ=0.000000D+00 E= 9.584357D-01 Symmetry=a1 + MO Center= -5.3D-16, 4.4D-09, -6.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.661741 1 O s 26 -6.502987 2 C s + 33 3.090726 2 C pz 27 -2.862690 2 C s + 10 2.782580 1 O pz 3 2.324314 1 O s + 13 1.009071 1 O pz 36 0.801185 2 C pz + 25 0.752088 2 C s 7 -0.703056 1 O pz + + Vector 33 Occ=0.000000D+00 E= 1.113806D+00 Symmetry=b1 + MO Center= 2.0D-16, 4.1D-13, 1.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.135834 1 O px 31 -1.333280 2 C px + 45 -1.216114 2 C d 1 22 -0.872185 1 O d 1 + 5 -0.857929 1 O px 28 -0.413839 2 C px + 11 0.378010 1 O px 40 0.199571 2 C d 1 + 34 -0.110398 2 C px 17 -0.030186 1 O d 1 + + Vector 34 Occ=0.000000D+00 E= 1.113806D+00 Symmetry=b2 + MO Center= -3.2D-18, -2.0D-10, 1.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.135834 1 O py 32 -1.333280 2 C py + 43 1.216114 2 C d -1 20 0.872185 1 O d -1 + 6 -0.857929 1 O py 29 -0.413839 2 C py + 12 0.378010 1 O py 38 -0.199571 2 C d -1 + 35 -0.110398 2 C py 15 0.030186 1 O d -1 + + Vector 35 Occ=0.000000D+00 E= 1.170865D+00 Symmetry=a2 + MO Center= 6.9D-17, 4.0D-13, 5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.166919 2 C d -2 42 -0.496901 2 C d -2 + 19 -0.234846 1 O d -2 14 0.036045 1 O d -2 + + Vector 36 Occ=0.000000D+00 E= 1.170867D+00 Symmetry=a1 + MO Center= 4.7D-17, 4.4D-13, 5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.166919 2 C d 2 46 -0.496901 2 C d 2 + 23 -0.234845 1 O d 2 18 0.036046 1 O d 2 + + Vector 37 Occ=0.000000D+00 E= 1.468103D+00 Symmetry=b1 + MO Center= 5.2D-17, -1.7D-12, 4.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.521450 1 O px 40 -1.469591 2 C d 1 + 22 -1.361071 1 O d 1 31 -1.253863 2 C px + 28 -0.544859 2 C px 34 0.171465 2 C px + 45 -0.155339 2 C d 1 11 0.118168 1 O px + 17 0.066924 1 O d 1 5 -0.028742 1 O px + + Vector 38 Occ=0.000000D+00 E= 1.468103D+00 Symmetry=b2 + MO Center= -7.8D-17, 2.1D-10, 4.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.521450 1 O py 38 1.469591 2 C d -1 + 20 1.361071 1 O d -1 32 -1.253863 2 C py + 29 -0.544859 2 C py 35 0.171465 2 C py + 43 0.155339 2 C d -1 12 0.118168 1 O py + 15 -0.066924 1 O d -1 6 -0.028742 1 O py + + Vector 39 Occ=0.000000D+00 E= 1.638162D+00 Symmetry=a1 + MO Center= 1.1D-16, 2.0D-10, 2.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.141704 1 O s 26 -5.117090 2 C s + 33 3.615778 2 C pz 4 2.117055 1 O s + 25 1.546833 2 C s 39 -1.089027 2 C d 0 + 44 -1.047322 2 C d 0 27 -0.950056 2 C s + 2 -0.907627 1 O s 24 0.860161 2 C s + + Vector 40 Occ=0.000000D+00 E= 1.671746D+00 Symmetry=a1 + MO Center= -7.6D-17, 4.2D-11, 2.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.252127 2 C s 10 -1.780376 1 O pz + 21 -1.491134 1 O d 0 24 1.178831 2 C s + 30 -1.149258 2 C pz 44 -1.009451 2 C d 0 + 4 -0.951664 1 O s 39 0.887650 2 C d 0 + 13 -0.666069 1 O pz 33 0.562133 2 C pz + + Vector 41 Occ=0.000000D+00 E= 2.400156D+00 Symmetry=a1 + MO Center= -1.7D-16, 1.8D-10, -1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.372996 1 O s 26 -4.082087 2 C s + 10 2.978228 1 O pz 4 2.848593 1 O s + 33 2.279833 2 C pz 2 -2.175404 1 O s + 25 -1.562010 2 C s 21 1.370057 1 O d 0 + 27 -1.232395 2 C s 1 -1.080757 1 O s + + Vector 42 Occ=0.000000D+00 E= 2.888520D+00 Symmetry=a2 + MO Center= -8.2D-17, -2.5D-14, -4.7D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.185287 1 O d -2 19 -0.703402 1 O d -2 + 42 0.224512 2 C d -2 37 -0.069782 2 C d -2 + + Vector 43 Occ=0.000000D+00 E= 2.888521D+00 Symmetry=a1 + MO Center= -2.0D-17, -4.0D-14, -4.7D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.185287 1 O d 2 23 -0.703402 1 O d 2 + 46 0.224512 2 C d 2 41 -0.069783 2 C d 2 + + Vector 44 Occ=0.000000D+00 E= 3.013242D+00 Symmetry=b1 + MO Center= 1.5D-16, -3.8D-14, -4.6D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.235193 1 O d 1 22 -0.764544 1 O d 1 + 31 -0.562669 2 C px 11 0.491645 1 O px + 45 -0.433374 2 C d 1 40 0.332553 2 C d 1 + 8 0.295533 1 O px 34 -0.195529 2 C px + 5 -0.104808 1 O px 28 0.032175 2 C px + + Vector 45 Occ=0.000000D+00 E= 3.013242D+00 Symmetry=b2 + MO Center= 6.1D-17, 9.1D-11, -4.6D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.235193 1 O d -1 20 -0.764544 1 O d -1 + 32 0.562669 2 C py 12 -0.491645 1 O py + 43 -0.433374 2 C d -1 38 0.332553 2 C d -1 + 9 -0.295533 1 O py 35 0.195529 2 C py + 6 0.104808 1 O py 29 -0.032175 2 C py + + Vector 46 Occ=0.000000D+00 E= 3.348508D+00 Symmetry=a1 + MO Center= -4.5D-18, 5.6D-11, -4.5D-01, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.811981 1 O s 26 -2.924099 2 C s + 33 1.978444 2 C pz 4 1.753492 1 O s + 10 1.755064 1 O pz 16 1.280161 1 O d 0 + 30 1.129596 2 C pz 27 -0.814480 2 C s + 25 -0.753874 2 C s 2 -0.706563 1 O s + center of mass -------------- @@ -705,95 +973,95 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31.169570572997 0.000000000000 0.000000000000 0.000000000000 31.169570572997 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.043023 -0.021512 -0.021512 0.000000 - - 2 2 0 0 -7.767377 -3.883689 -3.883689 0.000000 + 1 0 0 1 -0.043522 -0.021761 -0.021761 0.000000 + + 2 2 0 0 -7.767125 -3.883562 -3.883562 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.767377 -3.883689 -3.883689 0.000000 + 2 0 2 0 -7.767125 -3.883562 -3.883562 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.317852 -12.452381 -12.452381 15.586911 - + 2 0 0 2 -9.317014 -12.451963 -12.451963 15.586911 + Parallel integral file used 5 records with 0 large values NWChem TDDFT Module ------------------- - - + + General Information ------------------- - No. of orbitals : 92 - Alpha orbitals : 46 - Beta orbitals : 46 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 46 + No. of orbitals : 92 + Alpha orbitals : 46 + Beta orbitals : 46 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 46 Use of symmetry is : off Symmetry adaption is : on - Schwarz screening : 0.10D-07 - + Schwarz screening : 0.10D-07 + XC Information -------------- Slater Exchange Functional 1.00 local VWN V Correlation Functional 1.00 local - + Casida-Salahub correction with a shift 0.183700 au - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets & triplets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 12 - Max subspacesize : 6400 - Max iterations : 100 - Target root : 1 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of roots : 12 + Max subspacesize : 6400 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-03 - + Davidson threshold : 0.10D-03 + Memory Information ------------------ - Available GA space size is 104855484 doubles - Available MA space size is 26212348 doubles + Available GA space size is 209713084 doubles + Available MA space size is 52426748 doubles Length of a trial vector is 273 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 7206952 doubles Estimated peak MA usage is 102000 doubles - + 12 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 7 8 b2 -0.507 -0.255 6.849 - 2 1 7 9 b1 -0.507 -0.255 6.849 - 3 1 6 8 a2 -0.621 -0.255 9.968 - 4 1 5 8 a1 -0.621 -0.255 9.968 - 5 1 6 9 a1 -0.621 -0.255 9.968 - 6 1 5 9 a2 -0.621 -0.255 9.968 - 7 1 7 10 a1 -0.507 -0.122 10.457 - 8 1 7 11 a1 -0.507 -0.081 11.578 - 9 1 7 12 b2 -0.507 -0.076 11.718 - 10 1 7 13 b1 -0.507 -0.076 11.718 - 11 1 4 8 b2 -0.695 -0.255 11.977 - 12 1 4 9 b1 -0.695 -0.255 11.977 + 1 1 7 8 b1 -0.507 -0.255 6.844 + 2 1 7 9 b2 -0.507 -0.255 6.844 + 3 1 6 8 a2 -0.621 -0.255 9.967 + 4 1 5 8 a1 -0.621 -0.255 9.967 + 5 1 6 9 a1 -0.621 -0.255 9.967 + 6 1 5 9 a2 -0.621 -0.255 9.967 + 7 1 7 10 a1 -0.507 -0.122 10.456 + 8 1 7 11 a1 -0.507 -0.081 11.576 + 9 1 7 12 b1 -0.507 -0.076 11.716 + 10 1 7 13 b2 -0.507 -0.076 11.716 + 11 1 4 8 b1 -0.695 -0.255 11.976 + 12 1 4 9 b2 -0.695 -0.255 11.976 -------------------------------------------------------- Entering Davidson iterations @@ -801,198 +1069,343 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 12 1 0.69E+00 0.10+100 2.3 - 2 23 1 0.23E+00 0.10E+00 1.9 - 3 45 1 0.37E-01 0.57E-01 3.5 - 4 67 1 0.94E-01 0.30E-02 3.5 - 5 89 2 0.29E-01 0.55E-02 3.6 - 6 109 5 0.48E-02 0.25E-03 3.4 - 7 123 10 0.11E-02 0.57E-05 2.5 - 8 127 11 0.30E-03 0.17E-06 1.0 - 9 129 12 0.94E-04 0.96E-08 0.8 + 1 12 1 0.69E+00 0.10+100 1.7 + 2 23 1 0.23E+00 0.10E+00 1.6 + 3 45 1 0.37E-01 0.56E-01 2.9 + 4 67 1 0.94E-01 0.31E-02 2.9 + 5 89 2 0.29E-01 0.55E-02 2.9 + 6 109 5 0.48E-02 0.25E-03 2.7 + 7 123 10 0.11E-02 0.57E-05 1.9 + 8 127 11 0.30E-03 0.17E-06 0.8 + 9 129 12 0.91E-04 0.96E-08 0.5 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a1 -112.431426891666 a.u. - + + Ground state a1 -112.431441627323 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet b2 0.301391641 a.u. 8.2013 eV + Root 1 singlet b1 0.301212360 a.u. 8.1964 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.62375 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -1.82742 ZZ 0.00000 - Dipole Oscillator Strength 0.07817 - - Occ. 4 a1 --- Virt. 8 b2 -0.13796 X - Occ. 7 a1 --- Virt. 8 b2 0.98975 X - Occ. 7 a1 --- Virt. 8 b2 -0.08891 Y - Occ. 7 a1 --- Virt. 12 b2 0.06775 X + Transition Moments X -0.62353 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -1.82673 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0780724123 + Electric Quadrupole 0.0000004856 + Magnetic Dipole 0.0000056515 + Total Oscillator Strength 0.0780785494 + + sigma_e = 1.3771 Angstrom + sigma_h = 1.1213 Angstrom + |d_h->e| = 0.2150 Angstrom + d_exc = 1.7953 Angstrom + d_CD1 = 0.4707 Angstrom + d_CD2 = -1.0342 Angstrom + d_CD3 = 2.0103 Angstrom + Pearson C.C. = -0.0075 + + Occ. 4 a1 --- Virt. 8 b1 -0.13789 X + Occ. 7 a1 --- Virt. 8 b1 0.98979 X + Occ. 7 a1 --- Virt. 8 b1 -0.08899 Y + Occ. 7 a1 --- Virt. 12 b1 0.06759 X ---------------------------------------------------------------------------- - Root 2 singlet b1 0.301391648 a.u. 8.2013 eV + Root 2 singlet b2 0.301212360 a.u. 8.1964 eV ---------------------------------------------------------------------------- - Transition Moments X 0.62375 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 1.82742 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.07817 - - Occ. 4 a1 --- Virt. 9 b1 0.13796 X - Occ. 7 a1 --- Virt. 9 b1 -0.98975 X - Occ. 7 a1 --- Virt. 9 b1 0.08891 Y - Occ. 7 a1 --- Virt. 13 b1 -0.06775 X + Transition Moments X 0.00000 Y -0.62353 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.82673 ZZ 0.00000 + Dipole Oscillator Strength 0.0780723977 + Electric Quadrupole 0.0000004856 + Magnetic Dipole 0.0000056515 + Total Oscillator Strength 0.0780785348 + + sigma_e = 1.3771 Angstrom + sigma_h = 1.1213 Angstrom + |d_h->e| = 0.2150 Angstrom + d_exc = 1.7953 Angstrom + d_CD1 = 0.4707 Angstrom + d_CD2 = -1.0342 Angstrom + d_CD3 = 2.0103 Angstrom + Pearson C.C. = -0.0075 + + Occ. 4 a1 --- Virt. 9 b2 -0.13789 X + Occ. 7 a1 --- Virt. 9 b2 0.98979 X + Occ. 7 a1 --- Virt. 9 b2 -0.08899 Y + Occ. 7 a1 --- Virt. 13 b2 0.06759 X ---------------------------------------------------------------------------- - Root 3 singlet a2 0.366329021 a.u. 9.9683 eV + Root 3 singlet a2 0.366272913 a.u. 9.9668 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000000000 + + sigma_e = 1.2386 Angstrom + sigma_h = 0.8952 Angstrom + |d_h->e| = 0.6345 Angstrom + d_exc = 1.6547 Angstrom + d_CD1 = 0.9779 Angstrom + d_CD2 = -0.4323 Angstrom + d_CD3 = 2.2892 Angstrom + Pearson C.C. = 0.0000 + + Occ. 5 b1 --- Virt. 9 b2 -0.70711 X + Occ. 6 b2 --- Virt. 8 b1 0.70711 X + ---------------------------------------------------------------------------- + Root 4 singlet a1 0.383651562 a.u. 10.4397 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.28413 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.28413 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000243 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000000243 + + sigma_e = 1.2813 Angstrom + sigma_h = 0.8956 Angstrom + |d_h->e| = 0.6548 Angstrom + d_exc = 1.6987 Angstrom + d_CD1 = 1.0404 Angstrom + d_CD2 = -0.4337 Angstrom + d_CD3 = 2.3535 Angstrom + Pearson C.C. = -0.0056 + + Occ. 5 b1 --- Virt. 8 b1 -0.70695 X + Occ. 6 b2 --- Virt. 9 b2 0.70695 X + ---------------------------------------------------------------------------- + Root 5 singlet a2 0.383651563 a.u. 10.4397 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.28413 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000243 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000000243 + + sigma_e = 1.2813 Angstrom + sigma_h = 0.8956 Angstrom + |d_h->e| = 0.6548 Angstrom + d_exc = 1.6987 Angstrom + d_CD1 = 1.0404 Angstrom + d_CD2 = -0.4337 Angstrom + d_CD3 = 2.3535 Angstrom + Pearson C.C. = -0.0056 + + Occ. 5 b1 --- Virt. 9 b2 -0.70695 X + Occ. 6 b2 --- Virt. 8 b1 -0.70695 X + ---------------------------------------------------------------------------- + Root 6 singlet a1 0.393765048 a.u. 10.7149 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.26610 + Transition Moments XX -1.00785 XY 0.00000 XZ 0.00000 + Transition Moments YY -1.00785 YZ 0.00000 ZZ 0.47123 + Dipole Oscillator Strength 0.0185876220 + Electric Quadrupole 0.0000002371 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0185878591 + + sigma_e = 2.5773 Angstrom + sigma_h = 1.0293 Angstrom + |d_h->e| = 1.7572 Angstrom + d_exc = 3.3016 Angstrom + d_CD1 = 3.3053 Angstrom + d_CD2 = -0.0460 Angstrom + d_CD3 = 5.0588 Angstrom + Pearson C.C. = -0.0209 + + Occ. 5 b1 --- Virt. 8 b1 0.07968 X + Occ. 6 b2 --- Virt. 9 b2 0.07968 X + Occ. 7 a1 --- Virt. 10 a1 0.97378 X + Occ. 7 a1 --- Virt. 11 a1 -0.18108 X + ---------------------------------------------------------------------------- + Root 7 singlet b1 0.428907067 a.u. 11.6712 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.49244 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.45809 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - - Occ. 5 b2 --- Virt. 9 b1 0.70711 X - Occ. 6 b1 --- Virt. 8 b2 -0.70711 X + Dipole Oscillator Strength 0.0693386912 + Electric Quadrupole 0.0000000882 + Magnetic Dipole 0.0000000665 + Total Oscillator Strength 0.0693388459 + + sigma_e = 2.9337 Angstrom + sigma_h = 1.0419 Angstrom + |d_h->e| = 0.5572 Angstrom + d_exc = 3.1534 Angstrom + d_CD1 = 2.4490 Angstrom + d_CD2 = -1.4306 Angstrom + d_CD3 = 3.7106 Angstrom + Pearson C.C. = 0.0097 + + Occ. 4 a1 --- Virt. 8 b1 0.08010 X + Occ. 7 a1 --- Virt. 8 b1 -0.05717 X + Occ. 7 a1 --- Virt. 12 b1 0.99480 X ---------------------------------------------------------------------------- - Root 4 singlet a1 0.383697816 a.u. 10.4410 eV + Root 8 singlet b2 0.428907072 a.u. 11.6712 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.28453 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.28453 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - - Occ. 5 b2 --- Virt. 8 b2 0.70695 X - Occ. 6 b1 --- Virt. 9 b1 -0.70695 X + Transition Moments X 0.00000 Y 0.49244 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ 0.45808 ZZ -0.00000 + Dipole Oscillator Strength 0.0693387616 + Electric Quadrupole 0.0000000882 + Magnetic Dipole 0.0000000665 + Total Oscillator Strength 0.0693389163 + + sigma_e = 2.9337 Angstrom + sigma_h = 1.0419 Angstrom + |d_h->e| = 0.5572 Angstrom + d_exc = 3.1534 Angstrom + d_CD1 = 2.4490 Angstrom + d_CD2 = -1.4306 Angstrom + d_CD3 = 3.7106 Angstrom + Pearson C.C. = 0.0097 + + Occ. 4 a1 --- Virt. 9 b2 -0.08010 X + Occ. 7 a1 --- Virt. 9 b2 0.05717 X + Occ. 7 a1 --- Virt. 13 b2 -0.99480 X ---------------------------------------------------------------------------- - Root 5 singlet a2 0.383697821 a.u. 10.4410 eV + Root 9 singlet a1 0.430244665 a.u. 11.7076 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.28453 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.00000 - - Occ. 5 b2 --- Virt. 9 b1 -0.70695 X - Occ. 6 b1 --- Virt. 8 b2 -0.70695 X + Transition Moments X 0.00000 Y 0.00000 Z 0.87628 + Transition Moments XX 0.77669 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.77669 YZ 0.00000 ZZ 2.77835 + Dipole Oscillator Strength 0.2202462082 + Electric Quadrupole 0.0000005664 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.2202467746 + + sigma_e = 2.4869 Angstrom + sigma_h = 1.0532 Angstrom + |d_h->e| = 1.3428 Angstrom + d_exc = 2.9821 Angstrom + d_CD1 = 2.7764 Angstrom + d_CD2 = -0.4273 Angstrom + d_CD3 = 4.3249 Angstrom + Pearson C.C. = 0.0389 + + Occ. 5 b1 --- Virt. 8 b1 -0.07121 X + Occ. 5 b1 --- Virt. 12 b1 0.05654 X + Occ. 6 b2 --- Virt. 9 b2 -0.07121 X + Occ. 6 b2 --- Virt. 13 b2 0.05654 X + Occ. 7 a1 --- Virt. 10 a1 -0.16289 X + Occ. 7 a1 --- Virt. 11 a1 -0.97440 X ---------------------------------------------------------------------------- - Root 6 singlet a1 0.393832814 a.u. 10.7167 eV + Root 10 singlet b2 0.484352658 a.u. 13.1799 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.26596 - Transition Moments XX -1.00783 XY 0.00000 XZ 0.00000 - Transition Moments YY -1.00783 YZ 0.00000 ZZ 0.47172 - Dipole Oscillator Strength 0.01857 - - Occ. 5 b2 --- Virt. 8 b2 0.07971 X - Occ. 6 b1 --- Virt. 9 b1 0.07971 X - Occ. 7 a1 --- Virt. 10 a1 0.97375 X - Occ. 7 a1 --- Virt. 11 a1 -0.18119 X + Transition Moments X 0.00000 Y -0.54614 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.42889 ZZ 0.00000 + Dipole Oscillator Strength 0.0963131462 + Electric Quadrupole 0.0000001113 + Magnetic Dipole 0.0000005746 + Total Oscillator Strength 0.0963138321 + + sigma_e = 1.4375 Angstrom + sigma_h = 0.9782 Angstrom + |d_h->e| = 0.8382 Angstrom + d_exc = 1.9666 Angstrom + d_CD1 = 1.2975 Angstrom + d_CD2 = -0.3697 Angstrom + d_CD3 = 2.8047 Angstrom + Pearson C.C. = -0.0503 + + Occ. 4 a1 --- Virt. 9 b2 0.96838 X + Occ. 4 a1 --- Virt. 13 b2 0.06511 X + Occ. 5 b1 --- Virt. 18 a2 -0.06869 X + Occ. 6 b2 --- Virt. 10 a1 0.07701 X + Occ. 6 b2 --- Virt. 11 a1 0.05213 X + Occ. 6 b2 --- Virt. 14 a1 -0.05309 X + Occ. 6 b2 --- Virt. 19 a1 0.06869 X + Occ. 7 a1 --- Virt. 9 b2 0.13438 X + Occ. 7 a1 --- Virt. 13 b2 -0.07293 X + Occ. 7 a1 --- Virt. 16 b2 -0.11005 X ---------------------------------------------------------------------------- - Root 7 singlet b2 0.429000638 a.u. 11.6737 eV + Root 11 singlet b1 0.484352658 a.u. 13.1799 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.49215 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.45700 ZZ 0.00000 - Dipole Oscillator Strength 0.06927 - - Occ. 4 a1 --- Virt. 8 b2 -0.08037 X - Occ. 7 a1 --- Virt. 8 b2 0.05727 X - Occ. 7 a1 --- Virt. 12 b2 -0.99477 X + Transition Moments X -0.54614 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.42889 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0963127425 + Electric Quadrupole 0.0000001113 + Magnetic Dipole 0.0000005746 + Total Oscillator Strength 0.0963134284 + + sigma_e = 1.4375 Angstrom + sigma_h = 0.9782 Angstrom + |d_h->e| = 0.8382 Angstrom + d_exc = 1.9666 Angstrom + d_CD1 = 1.2975 Angstrom + d_CD2 = -0.3697 Angstrom + d_CD3 = 2.8047 Angstrom + Pearson C.C. = -0.0503 + + Occ. 4 a1 --- Virt. 8 b1 0.96838 X + Occ. 4 a1 --- Virt. 12 b1 0.06511 X + Occ. 5 b1 --- Virt. 10 a1 0.07701 X + Occ. 5 b1 --- Virt. 11 a1 0.05213 X + Occ. 5 b1 --- Virt. 14 a1 -0.05309 X + Occ. 5 b1 --- Virt. 19 a1 -0.06869 X + Occ. 6 b2 --- Virt. 18 a2 -0.06869 X + Occ. 7 a1 --- Virt. 8 b1 0.13438 X + Occ. 7 a1 --- Virt. 12 b1 -0.07293 X + Occ. 7 a1 --- Virt. 15 b1 -0.11005 X ---------------------------------------------------------------------------- - Root 8 singlet b1 0.429000891 a.u. 11.6737 eV + Root 12 singlet a1 0.491694026 a.u. 13.3797 eV ---------------------------------------------------------------------------- - Transition Moments X -0.49215 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.45700 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.06927 - - Occ. 4 a1 --- Virt. 9 b1 0.08038 X - Occ. 7 a1 --- Virt. 9 b1 -0.05727 X - Occ. 7 a1 --- Virt. 13 b1 0.99477 X - ---------------------------------------------------------------------------- - Root 9 singlet a1 0.430293160 a.u. 11.7089 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.87630 - Transition Moments XX -0.77628 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.77628 YZ 0.00000 ZZ -2.77895 - Dipole Oscillator Strength 0.22028 - - Occ. 5 b2 --- Virt. 8 b2 0.07121 X - Occ. 5 b2 --- Virt. 12 b2 -0.05658 X - Occ. 6 b1 --- Virt. 9 b1 0.07121 X - Occ. 6 b1 --- Virt. 13 b1 -0.05658 X - Occ. 7 a1 --- Virt. 10 a1 0.16299 X - Occ. 7 a1 --- Virt. 11 a1 0.97438 X - ---------------------------------------------------------------------------- - Root 10 singlet b2 0.484381526 a.u. 13.1807 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.54623 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.42923 ZZ 0.00000 - Dipole Oscillator Strength 0.09635 - - Occ. 4 a1 --- Virt. 8 b2 0.96833 X - Occ. 4 a1 --- Virt. 12 b2 0.06521 X - Occ. 5 b2 --- Virt. 10 a1 0.07727 X - Occ. 5 b2 --- Virt. 11 a1 0.05225 X - Occ. 5 b2 --- Virt. 14 a1 -0.05314 X - Occ. 5 b2 --- Virt. 18 a1 0.06870 X - Occ. 6 b1 --- Virt. 19 a2 -0.06870 X - Occ. 7 a1 --- Virt. 8 b2 0.13446 X - Occ. 7 a1 --- Virt. 12 b2 -0.07317 X - Occ. 7 a1 --- Virt. 15 b2 -0.10990 X - ---------------------------------------------------------------------------- - Root 11 singlet b1 0.484381532 a.u. 13.1807 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.54623 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.42923 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.09635 - - Occ. 4 a1 --- Virt. 9 b1 -0.96833 X - Occ. 4 a1 --- Virt. 13 b1 -0.06521 X - Occ. 5 b2 --- Virt. 19 a2 0.06870 X - Occ. 6 b1 --- Virt. 10 a1 -0.07727 X - Occ. 6 b1 --- Virt. 11 a1 -0.05225 X - Occ. 6 b1 --- Virt. 14 a1 0.05314 X - Occ. 6 b1 --- Virt. 18 a1 0.06870 X - Occ. 7 a1 --- Virt. 9 b1 -0.13446 X - Occ. 7 a1 --- Virt. 13 b1 0.07317 X - Occ. 7 a1 --- Virt. 16 b1 0.10990 X - ---------------------------------------------------------------------------- - Root 12 singlet a1 0.491743202 a.u. 13.3810 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.42817 - Transition Moments XX 0.78948 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.78948 YZ 0.00000 ZZ -2.08809 - Dipole Oscillator Strength 0.06010 - - Occ. 4 a1 --- Virt. 10 a1 -0.09759 X - Occ. 5 b2 --- Virt. 8 b2 -0.29986 X - Occ. 5 b2 --- Virt. 12 b2 -0.09393 X - Occ. 5 b2 --- Virt. 15 b2 0.06932 X - Occ. 6 b1 --- Virt. 9 b1 -0.29986 X - Occ. 6 b1 --- Virt. 13 b1 -0.09393 X - Occ. 6 b1 --- Virt. 16 b1 0.06932 X - Occ. 7 a1 --- Virt. 14 a1 -0.88435 X - + Transition Moments X 0.00000 Y -0.00000 Z 0.42675 + Transition Moments XX 0.78912 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.78912 YZ 0.00000 ZZ -2.09034 + Dipole Oscillator Strength 0.0596970945 + Electric Quadrupole 0.0000017495 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0596988441 + + sigma_e = 2.6520 Angstrom + sigma_h = 1.1019 Angstrom + |d_h->e| = 1.0189 Angstrom + d_exc = 3.0841 Angstrom + d_CD1 = 2.5690 Angstrom + d_CD2 = -0.8581 Angstrom + d_CD3 = 4.1029 Angstrom + Pearson C.C. = -0.0387 + + Occ. 4 a1 --- Virt. 10 a1 -0.09719 X + Occ. 5 b1 --- Virt. 8 b1 -0.29904 X + Occ. 5 b1 --- Virt. 12 b1 -0.09355 X + Occ. 5 b1 --- Virt. 15 b1 0.06903 X + Occ. 6 b2 --- Virt. 9 b2 -0.29904 X + Occ. 6 b2 --- Virt. 13 b2 -0.09355 X + Occ. 6 b2 --- Virt. 16 b2 0.06903 X + Occ. 7 a1 --- Virt. 14 a1 -0.88508 X + Target root = 1 Target symmetry = none - Ground state energy = -112.431426891666 - Excitation energy = 0.301391640929 - Excited state energy = -112.130035250737 - - + Ground state energy = -112.431441627323 + Excitation energy = 0.301212359848 + Excited state energy = -112.130229267475 + + stored tddft:energy -112.130229267475 + 12 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 7 8 b2 -0.507 -0.255 6.849 - 2 1 7 9 b1 -0.507 -0.255 6.849 - 3 1 6 8 a2 -0.621 -0.255 9.968 - 4 1 5 8 a1 -0.621 -0.255 9.968 - 5 1 6 9 a1 -0.621 -0.255 9.968 - 6 1 5 9 a2 -0.621 -0.255 9.968 - 7 1 7 10 a1 -0.507 -0.122 10.457 - 8 1 7 11 a1 -0.507 -0.081 11.578 - 9 1 7 12 b2 -0.507 -0.076 11.718 - 10 1 7 13 b1 -0.507 -0.076 11.718 - 11 1 4 8 b2 -0.695 -0.255 11.977 - 12 1 4 9 b1 -0.695 -0.255 11.977 + 1 1 7 8 b1 -0.507 -0.255 6.844 + 2 1 7 9 b2 -0.507 -0.255 6.844 + 3 1 6 8 a2 -0.621 -0.255 9.967 + 4 1 5 8 a1 -0.621 -0.255 9.967 + 5 1 6 9 a1 -0.621 -0.255 9.967 + 6 1 5 9 a2 -0.621 -0.255 9.967 + 7 1 7 10 a1 -0.507 -0.122 10.456 + 8 1 7 11 a1 -0.507 -0.081 11.576 + 9 1 7 12 b1 -0.507 -0.076 11.716 + 10 1 7 13 b2 -0.507 -0.076 11.716 + 11 1 4 8 b1 -0.695 -0.255 11.976 + 12 1 4 9 b2 -0.695 -0.255 11.976 -------------------------------------------------------- Entering Davidson iterations @@ -1000,149 +1413,139 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 12 1 0.10E+00 0.10+100 2.0 - 2 23 1 0.21E-01 0.48E-02 1.8 - 3 45 1 0.75E-02 0.21E-03 3.3 - 4 67 1 0.22E-02 0.18E-04 3.4 - 5 89 3 0.77E-03 0.16E-05 3.4 - 6 107 9 0.18E-03 0.15E-06 2.9 - 7 113 12 0.78E-04 0.68E-08 1.2 + 1 12 1 0.10E+00 0.10+100 1.6 + 2 23 1 0.21E-01 0.48E-02 1.5 + 3 45 1 0.75E-02 0.21E-03 2.7 + 4 67 1 0.22E-02 0.18E-04 2.7 + 5 89 3 0.76E-03 0.16E-05 2.8 + 6 107 9 0.18E-03 0.15E-06 2.3 + 7 113 12 0.78E-04 0.67E-08 1.0 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a1 -112.431426891666 a.u. - + + Ground state a1 -112.431441627323 a.u. + ---------------------------------------------------------------------------- - Root 1 triplet b2 0.218250395 a.u. 5.9389 eV + Root 1 triplet b1 0.218056286 a.u. 5.9336 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 a1 --- Virt. 8 b2 1.00054 X - Occ. 7 a1 --- Virt. 8 b2 0.07123 Y + + Occ. 7 a1 --- Virt. 8 b1 1.00055 X + Occ. 7 a1 --- Virt. 8 b1 0.07130 Y ---------------------------------------------------------------------------- - Root 2 triplet b1 0.218250396 a.u. 5.9389 eV + Root 2 triplet b2 0.218056286 a.u. 5.9336 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 a1 --- Virt. 9 b1 -1.00054 X - Occ. 7 a1 --- Virt. 9 b1 -0.07123 Y + + Occ. 7 a1 --- Virt. 9 b2 -1.00055 X + Occ. 7 a1 --- Virt. 9 b2 -0.07130 Y ---------------------------------------------------------------------------- - Root 3 triplet a1 0.312885709 a.u. 8.5141 eV + Root 3 triplet a1 0.312802240 a.u. 8.5118 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2 --- Virt. 8 b2 0.70646 X - Occ. 5 b2 --- Virt. 8 b2 0.05559 Y - Occ. 6 b1 --- Virt. 9 b1 0.70646 X - Occ. 6 b1 --- Virt. 9 b1 0.05559 Y + + Occ. 5 b1 --- Virt. 8 b1 0.70647 X + Occ. 5 b1 --- Virt. 8 b1 0.05563 Y + Occ. 6 b2 --- Virt. 9 b2 0.70647 X + Occ. 6 b2 --- Virt. 9 b2 0.05563 Y ---------------------------------------------------------------------------- - Root 4 triplet a1 0.341350692 a.u. 9.2886 eV + Root 4 triplet a1 0.341282162 a.u. 9.2868 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2 --- Virt. 8 b2 0.70691 X - Occ. 6 b1 --- Virt. 9 b1 -0.70691 X + + Occ. 5 b1 --- Virt. 8 b1 -0.70691 X + Occ. 6 b2 --- Virt. 9 b2 0.70691 X ---------------------------------------------------------------------------- - Root 5 triplet a2 0.341350700 a.u. 9.2886 eV + Root 5 triplet a2 0.341282163 a.u. 9.2868 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2 --- Virt. 9 b1 -0.70691 X - Occ. 6 b1 --- Virt. 8 b2 -0.70691 X + + Occ. 5 b1 --- Virt. 9 b2 -0.70691 X + Occ. 6 b2 --- Virt. 8 b1 -0.70691 X ---------------------------------------------------------------------------- - Root 6 triplet a2 0.366329021 a.u. 9.9683 eV + Root 6 triplet a2 0.366272913 a.u. 9.9668 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2 --- Virt. 9 b1 0.70711 X - Occ. 6 b1 --- Virt. 8 b2 -0.70711 X + + Occ. 5 b1 --- Virt. 9 b2 -0.70711 X + Occ. 6 b2 --- Virt. 8 b1 0.70711 X ---------------------------------------------------------------------------- - Root 7 triplet a1 0.376314926 a.u. 10.2401 eV + Root 7 triplet a1 0.376254043 a.u. 10.2384 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 a1 --- Virt. 10 a1 0.99372 X - Occ. 7 a1 --- Virt. 11 a1 0.09214 X + + Occ. 7 a1 --- Virt. 10 a1 -0.99373 X + Occ. 7 a1 --- Virt. 11 a1 -0.09207 X ---------------------------------------------------------------------------- - Root 8 triplet a1 0.416699739 a.u. 11.3390 eV + Root 8 triplet a1 0.416655480 a.u. 11.3378 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 7 a1 --- Virt. 10 a1 0.09415 X + + Occ. 7 a1 --- Virt. 10 a1 0.09408 X Occ. 7 a1 --- Virt. 11 a1 -0.99389 X ---------------------------------------------------------------------------- - Root 9 triplet b2 0.418575827 a.u. 11.3900 eV + Root 9 triplet b1 0.418520638 a.u. 11.3885 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 a1 --- Virt. 8 b2 -0.93589 X - Occ. 7 a1 --- Virt. 8 b2 0.05680 X - Occ. 7 a1 --- Virt. 12 b2 0.34310 X + + Occ. 4 a1 --- Virt. 8 b1 0.93548 X + Occ. 7 a1 --- Virt. 8 b1 -0.05677 X + Occ. 7 a1 --- Virt. 12 b1 -0.34423 X ---------------------------------------------------------------------------- - Root 10 triplet b1 0.418575858 a.u. 11.3900 eV + Root 10 triplet b2 0.418520639 a.u. 11.3885 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 a1 --- Virt. 9 b1 -0.93589 X - Occ. 7 a1 --- Virt. 9 b1 0.05680 X - Occ. 7 a1 --- Virt. 13 b1 0.34310 X + + Occ. 4 a1 --- Virt. 9 b2 -0.93548 X + Occ. 7 a1 --- Virt. 9 b2 0.05677 X + Occ. 7 a1 --- Virt. 13 b2 0.34423 X ---------------------------------------------------------------------------- - Root 11 triplet b2 0.426893279 a.u. 11.6164 eV + Root 11 triplet b1 0.426810501 a.u. 11.6141 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 a1 --- Virt. 8 b2 -0.34546 X - Occ. 7 a1 --- Virt. 12 b2 -0.93791 X + + Occ. 4 a1 --- Virt. 8 b1 0.34658 X + Occ. 7 a1 --- Virt. 12 b1 0.93751 X ---------------------------------------------------------------------------- - Root 12 triplet b1 0.426893500 a.u. 11.6164 eV + Root 12 triplet b2 0.426810505 a.u. 11.6141 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 a1 --- Virt. 9 b1 0.34546 X - Occ. 7 a1 --- Virt. 13 b1 0.93792 X - + + Occ. 4 a1 --- Virt. 9 b2 0.34658 X + Occ. 7 a1 --- Virt. 13 b2 0.93751 X + Target root = 1 Target symmetry = none - Ground state energy = -112.431426891666 - Excitation energy = 0.218250394971 - Excited state energy = -112.213176496695 - - - Task times cpu: 42.3s wall: 53.3s - + Ground state energy = -112.431441627323 + Excitation energy = 0.218056285701 + Excited state energy = -112.213385341622 + + stored tddft:energy -112.213385341622 + Task times cpu: 39.1s wall: 39.1s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 2365 2365 6.74e+05 1.43e+05 8.87e+04 968 0 540 -number of processes/call 1.03e+00 1.10e+00 1.04e+00 1.00e+00 0.00e+00 -bytes total: 5.62e+08 5.62e+07 1.76e+08 4.10e+06 0.00e+00 4.32e+03 -bytes remote: 1.06e+08 4.78e+06 9.58e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 11838936 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1151,43 +1554,65 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 24 50 + maximum number of blocks 22 60 current total bytes 0 0 - maximum total bytes 2080496 22511528 - maximum total K-bytes 2081 22512 + maximum total bytes 2604480 22511544 + maximum total K-bytes 2605 22512 maximum total M-bytes 3 23 - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma, - M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, - M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 42.3s wall: 53.5s + Total times cpu: 39.3s wall: 39.3s diff --git a/README.md b/README.md index 5ff29f8fac..5e7c646d57 100644 --- a/README.md +++ b/README.md @@ -13,12 +13,13 @@ ![Github Downloads Release 7.2.1](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.1-release/total) ![Github Downloads Release 7.2.2](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.2-release/total) ![Github Downloads Release 7.2.3](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.3-release/total) -![Github Downloads Release 7.3.-](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.3.0-release/total) +![Github Downloads Release 7.3.0](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.3.0-release/total) +![Github Downloads Release 7.3.1](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.3.1-release/total) [![All Releases tags](https://img.shields.io/github/release/nwchemgit/nwchem/all.svg)](https://github.com/nwchemgit/nwchem/releases) -![GitHub Release Date](https://img.shields.io/github/release-date/nwchemgit/nwchem) -[![EMSL](https://rawgit.com/nwchemgit/nwchem/master/contrib/git.nwchem/emsl_logo2.svg)](https://www.emsl.pnl.gov) +![GitHub Release Date](https://img.shields.io/github/release-date/nwchemgit/nwchem) +[![EMSL](https://raw.githubusercontent.com/nwchemgit/nwchem/179015c5af4f2b1b397a7f039b85a9aa202f4139/contrib/git.nwchem/emsl_logo2.svg)](https://www.emsl.pnl.gov) ## NWChem: Open Source High-Performance Computational Chemistry NWChem logo @@ -33,19 +34,19 @@ Source download instructions for developers ``` git clone https://github.com/nwchemgit/nwchem.git ``` -* 7.3.0 Release +* 7.3.1 Release ``` -git clone -b hotfix/release-7-3-0 https://github.com/nwchemgit/nwchem.git nwchem-7.3.0 +git clone -b hotfix/release-7-3-0 https://github.com/nwchemgit/nwchem.git nwchem-7.3.1 ``` -### Release 7.3.0 +### Release 7.3.1 Release files available at the page https://github.com/nwchemgit/nwchem/releases/tag/v7.3.0-release Tar files for download: -https://github.com/nwchemgit/nwchem/releases/download/v7.3.0-release/nwchem-7.3.0-release.revision-e60d3d90-srconly.2025-10-24.tar.bz2 -https://github.com/nwchemgit/nwchem/releases/download/v7.3.0-release/nwchem-7.3.0-release.revision-e60d3d90-nonsrconly.2025-10-24.tar.bz2 +https://github.com/nwchemgit/nwchem/releases/download/v7.3.1-release/nwchem-7.3.1-release.revision-23c3b41b-srconly.2025-11-06.tar.bz2 +https://github.com/nwchemgit/nwchem/releases/download/v7.3.1-release/nwchem-7.3.1-release.revision-23c3b41b-nonsrconly.2025-11-06.tar.bz2 Release notes available at -https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.3.0.md +https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.3.1.md ### Documentation https://nwchemgit.github.io diff --git a/contrib/getfiles.nwchem b/contrib/getfiles.nwchem index 15ab9baaf9..5bbd31ec3e 100755 --- a/contrib/getfiles.nwchem +++ b/contrib/getfiles.nwchem @@ -1,20 +1,26 @@ #!/usr/bin/env bash # # $Id$ +source $NWCHEM_TOP/src/libext/libext_utils/getfiles_utils.sh cd $NWCHEM_TOP/src/nwpw/nwpwlib/nwpwxc/ rm -f dftd3.tgz wget https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/dftd3.tgz +#openblas cd $NWCHEM_TOP/src/libext/openblas -VERSION=0.3.29 -rm -rf OpenBLAS*gz -curl -L https://github.com/xianyi/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz +rm -rf OpenB* openblas* +get_openblas +#scalapack cd $NWCHEM_TOP/src/libext/scalapack -COMMIT=a23c2cdc6586c427686f6097ae66bb54ef693571 -rm -f scalapack-$COMMIT.zip -curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.zip -o scalapack-$COMMIT.zip +rm -rf scalapa* +get_scalapack +#ELPA +cd $NWCHEM_TOP/src/libext/elpa +rm -rf elpa* +get_elpa #caching if [ ! -z "$1" ]; then rsync -av $NWCHEM_TOP/src/nwpw/nwpwlib/nwpwxc/dftd3.tgz "$1"/. rsync -av $NWCHEM_TOP/src/libext/openblas/OpenBLAS*gz "$1"/. - rsync -av $NWCHEM_TOP/src/libext/scalapack/scalapack*zip "$1"/. + rsync -av $NWCHEM_TOP/src/libext/scalapack/scalapack*tar*gz "$1"/. + rsync -av $NWCHEM_TOP/src/libext/elpa/elpa*tar.gz "$1"/. fi diff --git a/contrib/python/nwchem_tddft_spectrum.py b/contrib/python/nwchem_tddft_spectrum.py index 08c49d2076..dec036cb84 100755 --- a/contrib/python/nwchem_tddft_spectrum.py +++ b/contrib/python/nwchem_tddft_spectrum.py @@ -34,9 +34,9 @@ from pylab import * def parse_nwchem_output(fname): import re from pprint import pprint - singlet_pat = re.compile('\s+Root\s+\d+\s+singlet') - triplet_pat = re.compile('\s+Root\s+\d+\s+triplet') - unrestricted_pat = re.compile('\s+Root\s+\d') + singlet_pat = re.compile(r'\s+Root\s+\d+\s+singlet') + triplet_pat = re.compile(r'\s+Root\s+\d+\s+triplet') + unrestricted_pat = re.compile(r'\s+Root\s+\d') singlets = [] triplets = [] unrestricted = [] @@ -59,7 +59,7 @@ def parse_nwchem_output(fname): def parse_element(line,f): import re - oscillator_pat = re.compile('\s+Oscillator') + oscillator_pat = re.compile(r'\s+Oscillator') words = line.split() try: energy = float(words[4]) diff --git a/src/GNUmakefile b/src/GNUmakefile index dd08ea437c..dc839f8846 100644 --- a/src/GNUmakefile +++ b/src/GNUmakefile @@ -255,7 +255,7 @@ ifdef SUBDIRS endif .PHONY: install -install: all +install: link @test $${INSTALL_PREFIX?Please set the environment variable INSTALL_PREFIX} @echo install_prefix is $(INSTALL_PREFIX) @mkdir -p $(INSTALL_PREFIX)/bin $(INSTALL_PREFIX)/share diff --git a/src/NWints/api/exactd_mem.F b/src/NWints/api/exactd_mem.F index bc2aedc5de..54525685b4 100644 --- a/src/NWints/api/exactd_mem.F +++ b/src/NWints/api/exactd_mem.F @@ -172,7 +172,7 @@ c::local integer bra_prim, ket_prim, ket_lim integer bra_gen, ket_gen integer max_nbf_bra,max_nbf_ket, nat - integer bra_fact, ket_fact + integer bra_fact, ket_fact, lp double precision factor c #include "bas_exndcf_sfn.fh" @@ -238,7 +238,11 @@ c ket_gen = 1 endif c - memdum = 60 000 000 +c must be larger than NPP*Lp3*ncenters (line 340 of hf1d.F) + lp=bra_type+ket_type+1 + memdum= (((lp+1)*(lp+2)*(lp+3))/6* + * nat*bra_prim*ket_prim)*125/100 + memdum=max(memdum,60000000) nint = int_unint(brain,ibc,ketin,ikc,0,0,0,0) call hf1d( & dbl_mb(mb_exndcf(1,1)), dbl_mb(mb_exndcf(1,1)), diff --git a/src/NWints/auxil/nmcoef2c.F b/src/NWints/auxil/nmcoef2c.F index b75ef1c109..581a913671 100644 --- a/src/NWints/auxil/nmcoef2c.F +++ b/src/NWints/auxil/nmcoef2c.F @@ -20,6 +20,7 @@ c::local integer ip, j, index logical warning logical oldway + double precision factor2,summin c oldway = .false. c @@ -38,7 +39,6 @@ c... number of integrals & BASIS_ERR) nbf = (l+1)*(l+2)/2 nint = nbf*nbf - if (.not.oldway) then * *... *... normalize for overlap of basis function in all space @@ -68,6 +68,7 @@ c... number of integrals *... * sum = 0.0d00 + call dfill(nbf,0d0,scr(lscr-nbf+1),1) do i = 1,np do j = i,np *debug: write(6,*)' ' @@ -81,15 +82,20 @@ c... number of integrals & xyz,z(j),cc(j),1,1,l, & xyz,dumexp,dumcof,1,1,0, & scr,nint,.false.,.false.,.false.,.false., - & scr(1+nint),(lscr-nint)) + & scr(1+nint),(lscr-nint-nbf)) + if(oldway) then * find minimum diagonal element - call find_min_diag_nmcoef2c(scr,nbf,factor) + call find_min_diag_nmcoef2c(scr,nbf,factor) *debug: write(6,*)' sum 1 ', sum, factor - if(i.ne.j) factor = factor*2d0 - sum = sum + factor + if(i.ne.j) factor = factor*2d0 + sum = sum + factor *debug: write(6,*)' sum 2 ', sum + else + call sum_diag_nmcoef2c(scr(lscr-nbf+1),scr,nbf,i.eq.j) + endif enddo enddo + if(.not.oldway) sum=minval(scr(lscr-nbf+1:lscr)) *debug: write(6,*)' sum final ', sum factor = 1.0d00/sqrt(sum) *debug: write(6,*)' factor ',factor @@ -97,38 +103,6 @@ c... number of integrals cc(i) = cc(i)*factor enddo c - else - call hf2 ( - & xyz,z,cc,np,1,l, - & xyz,dumexp,dumcof,1,1,0, - & xyz,z,cc,np,1,l, - & xyz,dumexp,dumcof,1,1,0, - & scr,nint,.false.,.false.,.false.,.false., - & scr(1+nint),(lscr-nint)) -* -crak:-- -c.. find minimum diagonal element -c - factor = abs(scr(1)) - index = 0 - do i = 1,nbf - do j = 1,nbf - index = index + 1 - if (i.eq.j) then - if (abs(scr(index)).gt.1.0d-05) then - factor = min(factor,abs(scr(index))) - endif -*debug: write(6,*)'factor ',factor,' val ',scr(index) - endif - enddo - enddo - factor = 1.0d00/sqrt(factor) -c -c... normalize contraction coefficients - do i = 1, np - cc(i) = cc(i)*factor - enddo - endif *debug:* compute sum of squares *debug: factor = 0.0d00 *debug: do ip = 1,np @@ -189,17 +163,30 @@ c *debug: write(6,*)' nr = ',nr factor = abs(buf(1,1)) negative = buf(1,1).lt.0.0d00 - do i = 1,nr - do j = 1,nr - if (i.eq.j) then -*debug: write(6,10000)i,j,buf(i,j) - if (abs(buf(i,j)).lt.factor) then - factor = abs(buf(i,j)) - negative = buf(i,j) .lt. 0.0d00 - endif - endif - enddo + do i = 2,nr +*debug: write(6,10000)i,buf(i,i) + if (abs(buf(i,i)).lt.factor) then + factor = abs(buf(i,i)) + negative = buf(i,i) .lt. 0.0d00 + endif enddo if (negative) factor = -1.0d00*factor -10000 format(' findbuffer(',i3,',',i3,') =',1pd20.10) + write(6,*) ' findmin factor ',factor +10000 format(' findbuffer(',i3,') =',1pd20.10) + end + subroutine sum_diag_nmcoef2c(test,scr,nbf,ieqj) + implicit none + integer nbf + logical ieqj + double precision test(*),scr(nbf,*) +c + integer k + double precision fact +c + fact=1d0 + if(.not.ieqj) fact=2d0 + do k=1,nbf + test(k) = test(k) + fact*scr(k,k) + enddo + return end diff --git a/src/NWints/auxil/spcartP.fh b/src/NWints/auxil/spcartP.fh index 089f774bbb..23bf1f33e9 100644 --- a/src/NWints/auxil/spcartP.fh +++ b/src/NWints/auxil/spcartP.fh @@ -23,7 +23,7 @@ logical active_sp2c_lindx ! active ma array sp2c_lindx ? logical active_invsp2c_lindx ! active ma array sp2c_lindx ? logical active_cart_norm_scale ! active ma array cart_norm_scale ? - logical trust_dgemm ! is dgemm okay + logical trust_dgemm ! is _dgemm_ okay * parameter (sph_cart_init_value = 1731) * diff --git a/src/NWints/deriv/hf1d.F b/src/NWints/deriv/hf1d.F index fcc20818e3..5d37f1f1ff 100644 --- a/src/NWints/deriv/hf1d.F +++ b/src/NWints/deriv/hf1d.F @@ -16,29 +16,30 @@ C> Lachlan Belcher 14 Feb 2023 & O2I,KEI,NAI,canAB,dryrun,W0,maxW0) c $Id$ - Implicit real*8 (a-h,o-z) - Implicit integer (i-n) + implicit none logical hlfdrv ! [input] if true, calculate same atom as well ! as different atom integrals. This is necessary ! when calculating the half-derivative overlap ! matrix for NADCTs - integer ictrA, ictrB !NB already used implicitly + integer ictrA, ictrB !NB already used implicitly + integer NPA,NCA,La,NPB,NCB,Lb,ncenters,nint,maxw0 Logical dryrun Logical O2I,KEI,NAI,canAB,GenCon c--> Cartesian Coordinates, Primitives & Contraction Coefficients - Dimension Axyz(3),Aprims(NPA),Acoefs(NPA,NCA) - Dimension Bxyz(3),Bprims(NPB),Bcoefs(NPB,NCB) + double precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA) + double precision Bxyz(3),Bprims(NPB),Bcoefs(NPB,NCB) c--> Nuclear Cartesian Coordinates, Charges & Inverse Exponents - Dimension Cxyz(3,ncenters),zan(ncenters),exinv(ncenters) + double precision Cxyz(3,ncenters),zan(ncenters),exinv(ncenters) c--> Blocks of Overlap, Kinetic Energy & Nuclear Attraction Integrals - Dimension bO2I(Nint,*),bKEI(Nint,*),bNAI(Nint,*) + Double precision bO2I(Nint,*),bKEI(Nint,*),bNAI(Nint,*) + Double Precision W0(maxW0) hlfdrv=.false. @@ -66,9 +67,7 @@ C------------------------------------------------------------------------- & hlfdrv) c $Id$ - Implicit real*8 (a-h,o-z) - Implicit integer (i-n) - + implicit none #include "errquit.fh" #include "stdio.fh" LOGICAL smatm ! if true, both integrals use the same atom @@ -80,30 +79,31 @@ c $Id$ ! when calculating the half-derivative overlap ! matrix for NADCTs integer ictrA, ictrB !NB already used implicitly + integer NPA,NCA,La,NPB,NCB,Lb,ncenters,nint,maxw0 Logical dryrun Logical O2I,KEI,NAI,canAB,GenCon c--> Cartesian Coordinates, Primitives & Contraction Coefficients - Dimension Axyz(3),Aprims(NPA),Acoefs(NPA,NCA) - Dimension Bxyz(3),Bprims(NPB),Bcoefs(NPB,NCB) + Double Precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA) + Double Precision Bxyz(3),Bprims(NPB),Bcoefs(NPB,NCB) c--> Nuclear Cartesian Coordinates, Charges & Inverse Exponents - Dimension Cxyz(3,ncenters),zan(ncenters),exinv(ncenters) + Double Precision Cxyz(3,ncenters),zan(ncenters),exinv(ncenters) c--> Blocks of Overlap, Kinetic Energy & Nuclear Attraction Integrals - Dimension bO2I(Nint,*),bKEI(Nint,*),bNAI(Nint,*) + Double Precision bO2I(Nint,*),bKEI(Nint,*),bNAI(Nint,*) c--> Derivative Indices - Dimension inder1(3,3),inder2(6,6) + integer inder1(3,3),inder2(6,6) c--> Scratch Space. - Dimension W0(maxW0) + Double Precision W0(maxW0) Data inder1/ 1,0,0, & 0,1,0, @@ -115,6 +115,12 @@ c--> Scratch Space. & 0,0,0,1,0,0, & 0,0,0,0,1,0, & 0,0,0,0,0,1 / +c + integer i_ALPHAp,i_Ep,i_ESp,i_ff,i_IJK,i_IPAIRp, + I i_left,i_P,i_PC,i_pf,i_R0,i_R0C,i_right, + I i_Rj,i_RS,i_Ti,i_top,i_VA,i_VB,i_VP,i_VR, + I Li, Lp,Lp3, lprod, MaxMem, MXD, + I n, NCP, nd, nder, npp c c Compute gradient of the overlap, kinetic energy, and nuclear attraction c integrals for 2 shells of contracted Gaussians functions. diff --git a/src/NWints/dk/GNUmakefile b/src/NWints/dk/GNUmakefile index 9fc69209e0..8255380961 100644 --- a/src/NWints/dk/GNUmakefile +++ b/src/NWints/dk/GNUmakefile @@ -4,7 +4,7 @@ include ../../config/makefile.h OBJ_OPTIMIZE = int_1edk_ga.o \ dk_input.o dkdiv_energy.o int_pxvp_ga.o \ - int_1edkso_ga.o + int_1edkso_ga.o dk_utils.o ifdef XLF10 OBJ = bas_create_uncont.o @@ -16,5 +16,10 @@ endif USES_BLAS = int_1edk_ga.F int_1edkso_ga.F +_PDSYEVR := $(shell [ -e ${NWCHEM_TOP}/src/tools/install/lib/libga.a ] && nm ${NWCHEM_TOP}/src/tools/install/lib/libga.a|egrep T |egrep ga_pdsyevr |awk '/ga_pdsyevr/ {print "Y"}') +ifeq ($(_PDSYEVR),Y) + LIB_DEFINES += -DUSE_PDSYEVR +endif + include ../../config/makelib.h diff --git a/src/NWints/dk/dk_utils.F b/src/NWints/dk/dk_utils.F new file mode 100644 index 0000000000..62e3e63489 --- /dev/null +++ b/src/NWints/dk/dk_utils.F @@ -0,0 +1,23 @@ + subroutine ga_serialcopy(g_inpg,g_inworld) + implicit none +#include "mafdecls.fh" +#include "errquit.fh" +#include "global.fh" + integer g_inpg,g_inworld +c + integer itype,dim + integer k_a,l_a,i,j +c + if(ga_nodeid().eq.0) then + call ga_inquire(g_inpg, itype, dim, dim) + if (.not. ma_push_get(MT_DBL,dim*dim,'MA temp',l_a,k_a)) + $ call errquit('serialc: ma_push_get failed MA temp', + Z 0 , MA_ERR) + call ga_get(g_inpg,1,dim,1,dim,dbl_mb(k_a),dim) + call ga_put(g_inworld,1,dim,1,dim,dbl_mb(k_a),dim) + if (.not. ma_pop_stack(l_a)) + $ call errquit('serialc: ma_pop_stack l_a',0, MA_ERR) + endif + call ga_sync() + return + end diff --git a/src/NWints/dk/int_1edk_ga.F b/src/NWints/dk/int_1edk_ga.F index f6b126f214..fdab4843ec 100644 --- a/src/NWints/dk/int_1edk_ga.F +++ b/src/NWints/dk/int_1edk_ga.F @@ -39,6 +39,8 @@ c:tex-\noindent Author: W. A. de Jong c:tex- c:tex-{\it Syntax:} c:tex-\begin{verbatim} +#define PGROUP +#define PGROUP_MAXPROC 2 subroutine int_1edk_ga(basis_in, g_in, type, kskel) c:tex-\end{verbatim} implicit none @@ -122,9 +124,13 @@ c integer ZpxVp_ga ! Unmodified pxVp for DK3 integer tmp3g_a ! Temporary g_a matrix #3 handle for ! full DK3 + integer max2,list2(PGROUP_MAXPROC),p_handle,g_inpg,g_inworld + integer comm_world + logical status integer info integer ga_cholesky,ga_llt_i external ga_cholesky,ga_llt_i + integer itype,dim c c cau = 137.0360000d0 ! Speed of light by Bernd Hess c @@ -135,6 +141,25 @@ c c c Define the dimensions of the arrays c + call ga_sync() +#ifdef PGROUP +#if defined(SCALAPACK) + call slexit + call slexit2 +#endif + max2=min(ga_nnodes(),PGROUP_MAXPROC) + do iloop=1,PGROUP_MAXPROC + list2(iloop)=iloop-1 + enddo + p_handle=ga_pgroup_create(list2,max2) + call ga_inquire(g_in, itype, dim, dim) + comm_world=ga_pgroup_get_world() + if (.not. ga_create(MT_DBL,dim,dim,'GA tmp',1,1,g_inworld)) + $ call errquit('int_1edk_ga: ga_create failed GA temp',0, + & GA_ERR) + if(ga_nodeid().lt.max2) then + call ga_pgroup_set_default(p_handle) +#endif if (.not. bas_numbf(dk_fitbas,nbf)) $ call errquit('int_1edk_ga: bas_numbf failed',0, BASIS_ERR) c @@ -182,7 +207,9 @@ c if (.not. ma_push_get(MT_DBL,nbf,'psquared',p2m_a,p2Im_a)) $ call errquit('int_1edk_ga: ma_push_get failed psquared',0, & MA_ERR) -#ifdef SCALAPACK +#if defined(SCALAPACK) +! call slexit +! call slexit2 c pdsygv is unstable since it uses the inaccurate pdsyevx cold call ga_pdsygv(Tg_a,tempg_a,Ug_a,dbl_mb(p2Im_a)) c S=chol*chol_t @@ -190,7 +217,7 @@ c S=chol*chol_t c inv(a) info = ga_llt_i('L',tempg_a,-1) c U=chol(inv(a))_t - info = ga_cholesky('L',tempg_a,-1) + info = ga_cholesky('L',tempg_a) c f_prime=U_t*f*inv(chol)*U call ga_dgemm('t','n',nbf,nbf,nbf,1.0d0,tempg_a,Tg_a,0.0d0,tmpg_a) @@ -201,7 +228,9 @@ c diag f_prime c_prime c c=inv(chol)_t*c_prime call ga_dgemm('n','n',nbf,nbf,nbf,1.0d0,tempg_a,tmpg_a, Z 0.0d0,ug_a) -#elif defined(PEIGS) + call slexit + call slexit2 +#elif defined(PEIGS) && !defined(PGROUP) call ga_diag(Tg_a,tempg_a,Ug_a,dbl_mb(p2Im_a)) #else call ga_diag_seq(Tg_a,tempg_a,Ug_a,dbl_mb(p2Im_a)) @@ -1744,6 +1773,7 @@ c c S_-1 is inverse overlap in the uncontracted basis c Scontr_uncon is the mixed basis overlap c + if (.not. bas_numbf(basis_in,nbf_in)) $ call errquit('int_1edk_ga: bas_numbf failed',0, BASIS_ERR) if (.not. ga_create(MT_DBL,nbf,nbf_in,'Mixed overlap',1,1, @@ -1765,7 +1795,11 @@ c Create overlap matrix dk_fitbas, invert to S^-1 and multiply with Mixg_a c call ga_zero(tempg_a) call int_1e_oldga(dk_fitbas,dk_fitbas,tempg_a,'overlap',.false.) +#ifdef PGROUP + call ga_matpow_serial(tempg_a, -1.0d0, 0.0d0) +#else call ga_matpow(tempg_a, -1.0d0, 0.0d0) +#endif call ga_dgemm('n','n',nbf,nbf_in,nbf,1.0d0,tempg_a,Mixg_a, $ 0.0d0,tmpg_a) call ga_copy(tmpg_a,Mixg_a) @@ -1782,9 +1816,18 @@ c call ga_zero(tempg_a) call ga_dgemm('t','n',nbf_in,nbf,nbf,1.0d0,Mixg_a, $ DKg_a,0.0d0,tempg_a) + call ga_zero(DKg_a) +#ifdef PGROUP + if (.not. ga_create(MT_DBL,dim,dim,'GA tmp',1,1,g_inpg)) + $ call errquit('int_1edk_ga: ga_create failed GA temp',0, + & GA_ERR) + call ga_zero(g_inpg) +#else + g_inpg=g_in +#endif call ga_dgemm('n','n',nbf_in,nbf_in,nbf,1.0d0,tempg_a,Mixg_a, - $ 1.0d0,g_in) - call ga_symmetrize(g_in) + $ 1.0d0,g_inpg) + call ga_symmetrize(g_inpg) c c Destroy transformation matrices Mixg_a, tempg_a and DKg_a c @@ -1795,6 +1838,22 @@ c if (.not. ga_destroy(DKg_a)) $ call errquit('int_1edk_ga: ga_destroy DKg_a',0, GA_ERR) c +#ifdef PGROUP + call ga_copy(g_inpg,g_inworld) + endif + call ga_pgroup_set_default(comm_world) + call ga_sync() +c call ga_serialcopy(g_inpg,g_inworld) + if(ga_nodeid().lt.max2) then + if (.not. ga_destroy(g_inpg)) + $ call errquit('int_1edk_ga: ga_destroy g_inpg',0, GA_ERR) + endif + call ga_add(1d0,g_inworld,1d0,g_in, g_in) + if (.not. ga_destroy(g_inworld)) + $ call errquit('int_1edk_ga: ga_destroy g_inworld',0, GA_ERR) + if(.not.ga_pgroup_destroy(p_handle)) + $ call errquit('int_1edk_ga: pgroupdestroy',0, GA_ERR) +#endif return c end diff --git a/src/NWints/simint/libsimint_source/build_simint.sh b/src/NWints/simint/libsimint_source/build_simint.sh index 9c952dc411..dcdccf1380 100755 --- a/src/NWints/simint/libsimint_source/build_simint.sh +++ b/src/NWints/simint/libsimint_source/build_simint.sh @@ -223,7 +223,7 @@ if [[ ${FC_EXTRA} == gfortran || ${FC_EXTRA} == flang || ${FC_EXTRA} == armflan fi elif [ ${FC} == xlf ] || [ ${FC} == xlf_r ] || [ ${FC} == xlf90 ]|| [ ${FC} == xlf90_r ]; then Fortran_FLAGS=" -qintsize=8 -qextname -qpreprocess" -elif [[ ${FC} == ifort || (${FC} == ftn && ${PE_ENV} == INTEL) ]]; then +elif [[ ${FC} == ifort || ${FC} == ifx || (${FC} == ftn && ${PE_ENV} == INTEL) ]]; then Fortran_FLAGS="-i8 -fpp" elif [ ${FC} == ftn ] && [ ${PE_ENV} == CRAY ]; then Fortran_FLAGS=" -ffree -s integer64 -e F " diff --git a/src/NWints/simint/module/GNUmakefile b/src/NWints/simint/module/GNUmakefile index 2047d94993..ba99904724 100644 --- a/src/NWints/simint/module/GNUmakefile +++ b/src/NWints/simint/module/GNUmakefile @@ -11,7 +11,6 @@ ifdef SIMINT_GRADIENT LIB_DEFINES += -DSIMINT_GRADIENT endif - HEADERS = LIBRARY = libnwints.a diff --git a/src/NWints/simint/module/nwcsim_module.F b/src/NWints/simint/module/nwcsim_module.F index e368b1338a..6a207b395e 100644 --- a/src/NWints/simint/module/nwcsim_module.F +++ b/src/NWints/simint/module/nwcsim_module.F @@ -7,11 +7,12 @@ c use ISO_FORTRAN_ENV #define SIMINT_SCREEN_SCHWARZ 1 #define SIMINT_SCREEN_FASTSCHWARZ 2 C shells - type(c_simint_shell), target :: smnt_sh(nw_max_shells,3) + integer, parameter :: max_bases=4 + type(c_simint_shell), target :: smnt_sh(nw_max_shells,max_bases) c dummy shell for 3c- - type(c_simint_shell), target :: zero_sh(nw_max_shells,3) + type(c_simint_shell), target :: zero_sh(nw_max_shells,max_bases) type(c_simint_multi_shellpair), target :: bra_msh, ket_msh - integer :: nwcsim_noshell(3), nwcsim_bas(3) + integer :: nwcsim_noshell(max_bases), nwcsim_bas(max_bases) integer :: nwcsim_nbas logical :: nwcsim_initialized = .false. double precision :: smnt_screen_tol diff --git a/src/NWints/simint/source/nwcsim_facef90.F b/src/NWints/simint/source/nwcsim_facef90.F index fd4283677b..b78f4f0630 100644 --- a/src/NWints/simint/source/nwcsim_facef90.F +++ b/src/NWints/simint/source/nwcsim_facef90.F @@ -15,18 +15,18 @@ #include "rtdb.fh" #include "stdio.fh" #include "nwcsim.fh" -c use iso_c_binding - integer rtdb,nbas,bases(3) +c use iso_c_binding + integer rtdb,nbas,bases(max_bases) integer :: num_der c type(c_simint_multi_shellpair), target :: msh - double precision :: alpha(3), coef(3) integer :: ibasis,basis,bas logical cart_2_sphe integer :: geom, natoms integer :: max_der, max_ang integer :: mxmx - integer :: iat,icset,ic1,ic2, nprim - integer :: l, ncontr, isphere + integer :: iat,icset,ic1,ic2 + integer :: nprim, l + integer :: ncontr, isphere character*16 tag integer l_coef,k_coef,l_exp,k_exp double precision coord(3) @@ -47,9 +47,9 @@ c fetch stuff from rtdb c reset screen_tol when screening is off if(smnt_screen_method.eq.SIMINT_SCREEN_NONE)smnt_screen_tol=0d0 -c stick to nbas>=2 for now - if(nbas.gt.2) call errquit( - C ' simint interface not ready for no basis gt 2',0,0) + if(nbas.gt.max_bases) call errquit( + C ' simint interface not tested yet for no basis gt ', + M max_bases, 0) c init max_der=0 #ifdef SIMINT_GRADIENT @@ -168,7 +168,7 @@ c iszb_2e4c=isz_2e4c implicit none #include "errquit.fh" integer nbas ! [in] - integer bases(3) ! [in] + integer bases(max_bases) ! [in] c integer icsh,ibasis,bas character*14 pname diff --git a/src/basis/basP.fh b/src/basis/basP.fh index c939086150..1657e28456 100644 --- a/src/basis/basP.fh +++ b/src/basis/basP.fh @@ -234,6 +234,7 @@ c.. incore structures integer bas_nassoc logical bsactive logical bas_spherical + logical bas_upcase logical bas_any_gc logical bas_any_sp_shell c @@ -259,6 +260,7 @@ c......... above for each basis is stored ... below is in-core & bas_spherical(nbasis_bsmx), & bas_any_gc(nbasis_bsmx), & bas_any_sp_shell(nbasis_bsmx), + L bas_upcase(nbasis_bsmx), & bas_norm_id(nbasis_bsmx), & angular_bs(nbasis_bsmx), & nbfmax_bs(nbasis_bsmx), diff --git a/src/basis/bas_input.F b/src/basis/bas_input.F index 2a3e6cd9bf..82367ba867 100644 --- a/src/basis/bas_input.F +++ b/src/basis/bas_input.F @@ -12,7 +12,7 @@ c $Id$ c c basis [] [library [] [file ] \ c [spherical|cartesian] [segment||nosegment] [print|noprint]\ -c [ecpset ecp_name] [soset so_name] [rel] [bse] +c [ecpset ecp_name] [soset so_name] [rel] [bse] [uppercase] c c tag library [tag in library] [file ] c tag @@ -53,23 +53,24 @@ c::passed integer rtdb ! [input] handle to database c::local integer nopt - parameter (nopt = 13) + parameter (nopt = 14) character*10 opts(nopt) character*255 test, name, filename, standard character*255 ecpname, soname character*256 mydir character*1000 errmsg - logical status, ospherical, osegment, oprint + logical status, ospherical, osegment, oprint, oupcase logical o_add_ecpname, o_add_soname logical oHas_Star logical oIs_ecp, oIs_so, oIs_rel integer ind, basis - logical bas_add_ucnt_init, bas_set_spherical, bas_add_ucnt_tidy - external bas_add_ucnt_init, bas_set_spherical + logical bas_add_ucnt_init, bas_set_spherical, bas_add_ucnt_tidy, + B bas_set_upcase + external bas_add_ucnt_init, bas_set_spherical,bas_set_upcase data opts / & 'spherical', 'cartesian', 'segment', 'nosegment', 'library', & 'file', 'print', 'noprint', 'ecpset', 'soset', - & 'version', 'rel','bse'/ + & 'version', 'rel','bse', 'uppercase'/ c ecpname = ' ' soname = ' ' @@ -105,6 +106,7 @@ c o_add_soname = .false. ! Default is to not associate a so name oIs_rel = .false. ! Default is nonrelativistic oHas_Star = .false. ! Default, not using star-tags + oupcase = .false. ! Default is do not upper case ouput c 10 if (inp_a(test)) then c @@ -122,7 +124,7 @@ c endif c goto (100, 200, 300, 400, 500, 600, 700, 800, 900, 1000, - & 1100,1200,1300) ind + & 1100,1200,1300,1400) ind goto 10000 c c spherical @@ -212,6 +214,13 @@ c 01300 continue mydir='libraries.bse' goto 10 +c +c +c uppercase bs_tags +c +01400 continue + oupcase=.true. + goto 10 c endif c @@ -270,6 +279,9 @@ c & BASIS_ERR) if (.not. bas_set_spherical(basis, ospherical)) & call errquit + & (' bas_set_spherical failed ',911, BASIS_ERR) + if (.not. bas_set_upcase(basis, oupcase)) + & call errquit & (' bas_set_spherical failed ',911, BASIS_ERR) call bas_input_body(basis, osegment, oIs_rel, oHas_Star) diff --git a/src/basis/basis.F b/src/basis/basis.F index 4915831234..3c3116cfa2 100644 --- a/src/basis/basis.F +++ b/src/basis/basis.F @@ -330,6 +330,7 @@ c bas_spherical(basis) = .false. bas_any_gc(basis) = .false. bas_any_sp_shell(basis) = .false. + bas_upcase = .false. c h_tmp = exndcf(H_exndcf,basis) if (h_tmp .ne. -1) then @@ -549,6 +550,8 @@ c::-local endif enddo dum_tag = bs_tags(i_tag,basis) + if (bas_upcase(basis)) call inp_ucase(dum_tag) + tmp1 = inp_strlen(bs_stdname(i_tag,basis)) if (tmp1 .lt. (30-1)) then tmp2 = (30-tmp1)/2 @@ -663,6 +666,7 @@ c:: local *. . . . . . . . . . . ! Room for tag+space+(+element+) = 16+1+1+16+1 character*35 buffer character*12 polynomial + character*16 case_tag c #include "bas_exndcf.fh" #include "ecpso_sfnP.fh" @@ -723,8 +727,11 @@ c $ atn)) then len_tag = inp_strlen(bs_tags(i,basis)) len_ele = inp_strlen(element) + case_tag=bs_tags(i,basis) + if (bas_upcase(basis)) call inp_ucase(case_tag) + write(buffer,'(a,'' ('',a,'')'')') - $ bs_tags(i,basis)(1:len_tag), element(1:len_ele) + $ case_tag(1:len_tag), element(1:len_ele) else buffer = bs_tags(i,basis) endif diff --git a/src/basis/basisP.F b/src/basis/basisP.F index efd216d499..82e08f8c6e 100644 --- a/src/basis/basisP.F +++ b/src/basis/basisP.F @@ -513,3 +513,24 @@ c endif endif end + logical function bas_set_upcase(basisin, oupcase) + implicit none +#include "nwc_const.fh" +#include "basP.fh" +#include "basdeclsP.fh" +c + integer basisin ! [input] basis set handle + logical oupcase ! [input] logical for upcase setting +c + integer basis +c + bas_set_upcase = .false. +c + basis = basisin + BASIS_HANDLE_OFFSET + if (oupcase) then + bas_upcase(basis) = .true. + else + bas_upcase(basis) = .false. + endif + bas_set_upcase = .true. + end diff --git a/src/basis/libraries/ma-qzvp b/src/basis/libraries/ma-qzvp new file mode 100644 index 0000000000..98f5c35e2a --- /dev/null +++ b/src/basis/libraries/ma-qzvp @@ -0,0 +1,6135 @@ +# ma-qzvp +# Elements References +# -------- ---------- +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005); J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010) +# +basis "H_ma-qzvp" SPHERICAL +H S + 1.9069169E+02 0.0007082 + 2.8605532E+01 0.0054679 + 6.5095943E+00 0.0279666 + 1.8412455E+00 0.1076454 +H S + 5.9853725E-01 1.0000000 +H S + 2.1397624E-01 1.0000000 +H S + 8.0316286E-02 1.0000000 +H P + 2.2920000E+00 1.0000000 +H P + 8.3800000E-01 1.0000000 +H P + 2.9200000E-01 1.0000000 +H D + 2.0620000E+00 1.0000000 +H D + 6.6200000E-01 1.0000000 +H F + 1.3970000E+00 1.0000000 +END + +basis "He_ma-qzvp" SPHERICAL +He S + 1.1446471E+03 0.0003586 + 1.7164597E+02 0.0027725 + 3.9066056E+01 0.0142419 + 1.1051402E+01 0.0554574 + 3.5725574E+00 0.1617051 +He S + 1.2429416E+00 1.0000000 +He S + 4.4807669E-01 1.0000000 +He S + 1.6411579E-01 1.0000000 +He P + 5.9940000E+00 1.0000000 +He P + 1.7450000E+00 1.0000000 +He P + 5.6000000E-01 1.0000000 +He D + 4.2990000E+00 1.0000000 +He D + 1.2230000E+00 1.0000000 +He F + 2.6800000E+00 1.0000000 +He S + 5.4705264E-02 1.0000000 +He P + 1.8666667E-01 1.0000000 +END + +basis "Li_ma-qzvp" SPHERICAL +Li S + 1.4853977E+04 0.0000427 + 2.2252236E+03 0.0003324 + 5.0488739E+02 0.0017518 + 1.4245848E+02 0.0073478 + 4.6315600E+01 0.0258998 + 1.6655335E+01 0.0766707 + 6.4331186E+00 0.1827608 + 2.6027044E+00 0.3265543 + 1.0897245E+00 0.3700043 +Li S + 4.4236596E+00 0.1112099 + 1.2356395E+00 0.7998734 +Li S + 4.6067471E-01 1.0000000 +Li S + 9.6617167E-02 1.0000000 +Li S + 4.5915452E-02 1.0000000 +Li S + 2.1140049E-02 1.0000000 +Li P + 3.2605109E+00 0.0086505 + 6.5003043E-01 0.0476141 + 1.6941671E-01 0.2100114 +Li P + 5.5732344E-02 1.0000000 +Li P + 2.0489959E-02 1.0000000 +Li P + 3.3270000E+00 1.0000000 +Li D + 2.3000000E-01 1.0000000 +Li D + 7.5700000E-02 1.0000000 +Li F + 1.3500000E-01 1.0000000 +Li S + 7.0466829E-03 1.0000000 +Li P + 6.8299864E-03 1.0000000 +END + +basis "Be_ma-qzvp" SPHERICAL +Be S + 2.9646704E+04 0.0000379 + 4.4287614E+03 0.0002961 + 1.0054701E+03 0.0015572 + 2.8415340E+02 0.0065323 + 9.2504356E+01 0.0231169 + 3.3311016E+01 0.0694585 + 1.2911553E+01 0.1701437 + 5.2665497E+00 0.3168271 +Be S + 2.2995386E+01 0.0817911 + 6.6236354E+00 0.8000004 +Be S + 2.2289595E+00 1.0000000 +Be S + 9.5302433E-01 1.0000000 +Be S + 2.4651602E-01 1.0000000 +Be S + 1.0153895E-01 1.0000000 +Be S + 4.1551375E-02 1.0000000 +Be P + 1.4099789E+01 0.0038509 + 3.1803188E+00 0.0241524 + 9.0489220E-01 0.0979269 + 3.0411586E-01 0.2947038 +Be P + 1.1302607E-01 1.0000000 +Be P + 4.2831734E-02 1.0000000 +Be P + 6.4000000E+00 1.0000000 +Be D + 3.6000000E-01 1.0000000 +Be D + 9.0000000E-02 1.0000000 +Be F + 2.9000000E-01 1.0000000 +Be S + 1.3850458E-02 1.0000000 +Be P + 1.4277245E-02 1.0000000 +END + +basis "B_ma-qzvp" SPHERICAL +B S + 4.6447667E+04 0.0000384 + 6.9576889E+03 0.0002984 + 1.5834428E+03 0.0015645 + 4.4846601E+02 0.0065477 + 1.4628639E+02 0.0231390 + 5.2784386E+01 0.0696158 + 2.0519396E+01 0.1711964 + 8.4185659E+00 0.3191319 +B S + 3.6510018E+01 0.0789906 + 1.0541854E+01 0.7892638 +B S + 3.6004091E+00 1.0000000 +B S + 1.5617024E+00 1.0000000 +B S + 4.4997371E-01 1.0000000 +B S + 1.8075230E-01 1.0000000 +B S + 7.1596696E-02 1.0000000 +B P + 7.2240463E+01 0.0008654 + 1.6807707E+01 0.0068762 + 5.2259411E+00 0.0309767 + 1.8508351E+00 0.1043236 + 7.2206783E-01 0.2616414 +B P + 2.9491018E-01 1.0000000 +B P + 1.2201142E-01 1.0000000 +B P + 4.9865394E-02 1.0000000 +B D + 1.1100000E+00 1.0000000 +B D + 4.0200000E-01 1.0000000 +B D + 1.4500000E-01 1.0000000 +B F + 8.8200000E-01 1.0000000 +B F + 3.1100000E-01 1.0000000 +B G + 6.7300000E-01 1.0000000 +B S + 2.3865565E-02 1.0000000 +B P + 1.6621798E-02 1.0000000 +END + +basis "C_ma-qzvp" SPHERICAL +C S + 6.7025071E+04 0.0000387 + 1.0039987E+04 0.0003011 + 2.2849317E+03 0.0015788 + 6.4714122E+02 0.0066087 + 2.1109472E+02 0.0233671 + 7.6177644E+01 0.0704207 + 2.9633839E+01 0.1736034 + 1.2187785E+01 0.3229231 +C S + 5.3026006E+01 0.0748974 + 1.5258503E+01 0.7613622 +C S + 5.2403957E+00 1.0000000 +C S + 2.2905022E+00 1.0000000 +C S + 6.9673283E-01 1.0000000 +C S + 2.7599337E-01 1.0000000 +C S + 1.0739884E-01 1.0000000 +C P + 1.0512555E+02 0.0008465 + 2.4884461E+01 0.0066274 + 7.8637231E+00 0.0301204 + 2.8407002E+00 0.0999514 + 1.1227137E+00 0.2382630 +C P + 4.6050726E-01 1.0000000 +C P + 1.8937531E-01 1.0000000 +C P + 7.5983792E-02 1.0000000 +C D + 1.8480000E+00 1.0000000 +C D + 6.4900000E-01 1.0000000 +C D + 2.2800000E-01 1.0000000 +C F + 1.4190000E+00 1.0000000 +C F + 4.8500000E-01 1.0000000 +C G + 1.0110000E+00 1.0000000 +C S + 3.5799615E-02 1.0000000 +C P + 2.5327931E-02 1.0000000 +END + +basis "N_ma-qzvp" SPHERICAL +N S + 9.0726889E+04 0.0000393 + 1.3590529E+04 0.0003051 + 3.0929884E+03 0.0016001 + 8.7599876E+02 0.0066983 + 2.8574470E+02 0.0236901 + 1.0311913E+02 0.0714554 + 4.0128557E+01 0.1763277 + 1.6528096E+01 0.3267759 +N S + 6.9390961E+01 0.0800521 + 2.0428201E+01 0.7826806 +N S + 7.1292588E+00 1.0000000 +N S + 3.1324305E+00 1.0000000 +N S + 9.8755779E-01 1.0000000 +N S + 3.8765721E-01 1.0000000 +N S + 1.4909883E-01 1.0000000 +N P + 1.5005743E+02 -0.0008622 + 3.5491599E+01 -0.0068571 + 1.1247864E+01 -0.0317957 + 4.0900305E+00 -0.1053740 + 1.6220573E+00 -0.2451971 +N P + 6.6442262E-01 1.0000000 +N P + 2.7099770E-01 1.0000000 +N P + 1.0688750E-01 1.0000000 +N D + 2.8370000E+00 1.0000000 +N D + 9.6800000E-01 1.0000000 +N D + 3.3500000E-01 1.0000000 +N F + 2.0270000E+00 1.0000000 +N F + 6.8500000E-01 1.0000000 +N G + 1.4270000E+00 1.0000000 +N S + 4.9699610E-02 1.0000000 +N P + 3.5629167E-02 1.0000000 +END + +basis "O_ma-qzvp" SPHERICAL +O S + 1.1650647E+05 0.0000404 + 1.7504350E+04 0.0003126 + 3.9934513E+03 0.0016341 + 1.1330063E+03 0.0068283 + 3.6999570E+02 0.0241244 + 1.3362074E+02 0.0727302 + 5.2035644E+01 0.1793443 + 2.1461939E+01 0.3305959 +O S + 8.9835051E+01 0.0964687 + 2.6428011E+01 0.9411748 +O S + 9.2822825E+00 1.0000000 +O S + 4.0947729E+00 1.0000000 +O S + 1.3255349E+00 1.0000000 +O S + 5.1877231E-01 1.0000000 +O S + 1.9772676E-01 1.0000000 +O P + 1.9115256E+02 0.0025116 + 4.5233357E+01 0.0200392 + 1.4353466E+01 0.0936091 + 5.2422372E+00 0.3061813 + 2.0792419E+00 0.6781050 +O P + 8.4282371E-01 1.0000000 +O P + 3.3617695E-01 1.0000000 +O P + 1.2863998E-01 1.0000000 +O D + 3.7750000E+00 1.0000000 +O D + 1.3000000E+00 1.0000000 +O D + 4.4400000E-01 1.0000000 +O F + 2.6660000E+00 1.0000000 +O F + 8.5900000E-01 1.0000000 +O G + 1.8460000E+00 1.0000000 +O S + 6.5908922E-02 1.0000000 +O P + 4.2879993E-02 1.0000000 +END + +basis "F_ma-qzvp" SPHERICAL +F S + 1.3253597E+05 0.0000474 + 1.9758113E+04 0.0003707 + 4.4851997E+03 0.0019451 + 1.2738151E+03 0.0080573 + 4.1893831E+02 0.0279929 + 1.5255722E+02 0.0827351 + 5.9821525E+01 0.1985417 + 2.4819077E+01 0.3486063 +F S + 1.0074447E+02 0.1050507 + 3.0103728E+01 0.9406847 +F S + 1.0814283E+01 1.0000000 +F S + 4.8172887E+00 1.0000000 +F S + 1.6559334E+00 1.0000000 +F S + 6.4893520E-01 1.0000000 +F S + 2.4778105E-01 1.0000000 +F P + 2.4096654E+02 0.0030390 + 5.7020700E+01 0.0243577 + 1.8126952E+01 0.1144293 + 6.6457405E+00 0.3706466 + 2.6375723E+00 0.7979155 +F P + 1.0638217E+00 1.0000000 +F P + 4.1932563E-01 1.0000000 +F P + 1.5747588E-01 1.0000000 +F D + 5.0140000E+00 1.0000000 +F D + 1.7250000E+00 1.0000000 +F D + 5.8600000E-01 1.0000000 +F F + 3.5620000E+00 1.0000000 +F F + 1.1480000E+00 1.0000000 +F G + 2.3760000E+00 1.0000000 +F S + 8.2593682E-02 1.0000000 +F P + 5.2491961E-02 1.0000000 +END + +basis "Ne_ma-qzvp" SPHERICAL +Ne S + 1.6067628E+05 0.0000474 + 2.3953195E+04 0.0003707 + 5.4375064E+03 0.0019451 + 1.5442741E+03 0.0080573 + 5.0788814E+02 0.0279929 + 1.8494848E+02 0.0827351 + 7.2522952E+01 0.1985417 + 3.0088714E+01 0.3486063 +Ne S + 1.2068435E+02 0.1040060 + 3.6074295E+01 0.9199999 +Ne S + 1.3052091E+01 1.0000000 +Ne S + 5.7974783E+00 1.0000000 +Ne S + 2.0478627E+00 1.0000000 +Ne S + 8.0214572E-01 1.0000000 +Ne S + 3.0548672E-01 1.0000000 +Ne P + 4.9843397E+02 0.0004312 + 1.1814109E+02 0.0036206 + 3.8032530E+01 0.0182453 + 1.4183732E+01 0.0651330 + 5.7864191E+00 0.1670892 + 2.4599622E+00 0.2926802 +Ne P + 1.0421999E+00 1.0000000 +Ne P + 4.2987749E-01 1.0000000 +Ne P + 1.6889708E-01 1.0000000 +Ne D + 6.4710000E+00 1.0000000 +Ne D + 2.2130000E+00 1.0000000 +Ne D + 7.4700000E-01 1.0000000 +Ne F + 4.6570000E+00 1.0000000 +Ne F + 1.5240000E+00 1.0000000 +Ne G + 2.9830000E+00 1.0000000 +Ne S + 1.0182891E-01 1.0000000 +Ne P + 5.6299028E-02 1.0000000 +END + +basis "Na_ma-qzvp" SPHERICAL +Na S + 3.7985220E+05 0.0000207 + 5.6886006E+04 0.0001607 + 1.2942702E+04 0.0008446 + 3.6643018E+03 0.0035519 + 1.1947417E+03 0.0127540 + 4.3098193E+02 0.0398955 + 1.6783169E+02 0.1072015 + 6.9306669E+01 0.2333952 + 2.9951171E+01 0.3633308 + 1.3380791E+01 0.3054477 +Na S + 1.2174011E+02 0.0361424 + 3.7044143E+01 0.2882096 + 1.3995423E+01 0.7933738 +Na S + 5.9827797E+00 1.0000000 +Na S + 2.4830455E+00 1.0000000 +Na S + 1.0452506E+00 1.0000000 +Na S + 4.3875640E-01 1.0000000 +Na S + 6.5595633E-02 1.0000000 +Na S + 3.0561925E-02 1.0000000 +Na S + 1.5509064E-02 1.0000000 +Na P + 6.9077627E+02 0.0003748 + 1.6382806E+02 0.0031775 + 5.2876461E+01 0.0163336 + 1.9812270E+01 0.0597549 + 8.1320379E+00 0.1587933 + 3.4969068E+00 0.2904936 + 1.5117244E+00 0.3636813 + 6.4479295E-01 0.2819587 +Na P + 2.6145823E-01 1.0000000 +Na P + 1.1704726E-01 1.0000000 +Na P + 4.0494748E-02 1.0000000 +Na P + 1.5666707E-02 1.0000000 +Na D + 2.9000000E+00 1.0000000 +Na D + 2.3000000E-01 1.0000000 +Na D + 7.5700000E-02 1.0000000 +Na F + 1.3500000E-01 1.0000000 +Na S + 5.1696880E-03 1.0000000 +Na P + 5.2222358E-03 1.0000000 +END + +basis "Mg_ma-qzvp" SPHERICAL +Mg S + 6.0596779E+05 0.0000144 + 9.0569095E+04 0.0001125 + 2.0574253E+04 0.0005926 + 5.8186285E+03 0.0024989 + 1.8956296E+03 0.0090231 + 6.8345941E+02 0.0285799 + 2.6618220E+02 0.0790645 + 1.1011220E+02 0.1826934 + 4.7777041E+01 0.3215719 + 2.1542166E+01 0.3502826 +Mg S + 1.7412136E+02 0.0229311 + 5.3484972E+01 0.1915178 + 2.0500213E+01 0.6115571 +Mg S + 9.8056827E+00 1.0000000 +Mg S + 3.5402989E+00 1.0000000 +Mg S + 1.5450850E+00 1.0000000 +Mg S + 6.6540195E-01 1.0000000 +Mg S + 1.4355439E-01 1.0000000 +Mg S + 6.6624673E-02 1.0000000 +Mg S + 2.9772648E-02 1.0000000 +Mg P + 8.9320461E+02 0.0003496 + 2.1178258E+02 0.0029812 + 6.8443201E+01 0.0155178 + 2.5727265E+01 0.0575787 + 1.0606634E+01 0.1561031 + 4.5934126E+00 0.2923091 + 2.0100470E+00 0.3721902 + 8.7384842E-01 0.2757809 +Mg P + 3.5615077E-01 1.0000000 +Mg P + 1.8995954E-01 1.0000000 +Mg P + 7.4580136E-02 1.0000000 +Mg P + 2.9221641E-02 1.0000000 +Mg D + 3.8100000E+00 1.0000000 +Mg D + 6.5000000E-01 1.0000000 +Mg D + 2.0000000E-01 1.0000000 +Mg D + 5.2000000E-02 1.0000000 +Mg F + 1.6000000E-01 1.0000000 +Mg S + 9.9242161E-03 1.0000000 +Mg P + 9.7405471E-03 1.0000000 +END + +basis "Al_ma-qzvp" SPHERICAL +Al S + 7.5455078E+05 0.0000134 + 1.1299939E+05 0.0001043 + 2.5715832E+04 0.0005484 + 7.2836030E+03 0.0023089 + 2.3760009E+03 0.0083310 + 8.5765468E+02 0.0264180 + 3.3438923E+02 0.0734436 + 1.3848505E+02 0.1718404 + 6.0150369E+01 0.3104198 + 2.7127611E+01 0.3566919 +Al S + 2.2536500E+02 0.0215220 + 6.9341968E+01 0.1853178 + 2.6619336E+01 0.6353318 +Al S + 1.2349421E+01 1.0000000 +Al S + 4.5878786E+00 1.0000000 +Al S + 2.0571338E+00 1.0000000 +Al S + 9.0864549E-01 1.0000000 +Al S + 2.4226988E-01 1.0000000 +Al S + 1.1248137E-01 1.0000000 +Al S + 4.8156493E-02 1.0000000 +Al P + 1.4896120E+03 0.0002018 + 3.5301399E+02 0.0017508 + 1.1440764E+02 0.0094425 + 4.3312186E+01 0.0368680 + 1.8027322E+01 0.1089287 + 7.9675432E+00 0.2326590 + 3.6090400E+00 0.3464359 + 1.6456082E+00 0.3344081 +Al P + 3.4731187E+01 0.0178231 + 1.2553084E+00 -0.5999126 +Al P + 7.3635534E-01 1.0000000 +Al P + 2.4686466E-01 1.0000000 +Al P + 9.4821972E-02 1.0000000 +Al P + 3.6214166E-02 1.0000000 +Al D + 1.9700000E+00 1.0000000 +Al D + 4.3700000E-01 1.0000000 +Al D + 1.9500000E-01 1.0000000 +Al D + 8.0000000E-02 1.0000000 +Al F + 1.5400000E-01 1.0000000 +Al F + 4.0100000E-01 1.0000000 +Al G + 3.5700000E-01 1.0000000 +Al S + 1.6052164E-02 1.0000000 +Al P + 1.2071389E-02 1.0000000 +END + +basis "Si_ma-qzvp" SPHERICAL +Si S + 9.1807070E+05 0.0000127 + 1.3748525E+05 0.0000984 + 3.1287773E+04 0.0005173 + 8.8616106E+03 0.0021785 + 2.8906943E+03 0.0078657 + 1.0434064E+03 0.0249876 + 4.0680160E+02 0.0697618 + 1.6848360E+02 0.1647336 + 7.3185629E+01 0.3028560 + 3.2998485E+01 0.3600726 +Si S + 2.7878751E+02 0.0201855 + 8.5910229E+01 0.1772041 + 3.2992604E+01 0.6358786 +Si S + 1.5033693E+01 1.0000000 +Si S + 5.7257515E+00 1.0000000 +Si S + 2.6146521E+00 1.0000000 +Si S + 1.1757833E+00 1.0000000 +Si S + 3.5432331E-01 1.0000000 +Si S + 1.6248336E-01 1.0000000 +Si S + 6.8332457E-02 1.0000000 +Si P + 1.7758851E+03 0.0002019 + 4.2083787E+02 0.0017544 + 1.3642290E+02 0.0095040 + 5.1700992E+01 0.0373257 + 2.1559456E+01 0.1108540 + 9.5559200E+00 0.2375641 + 4.3529819E+00 0.3529578 + 2.0096964E+00 0.3288593 +Si P + 4.6418154E+01 0.0258588 + 1.9076418E+00 -0.5987487 +Si P + 9.2337222E-01 1.0000000 +Si P + 3.4515720E-01 1.0000000 +Si P + 1.3656835E-01 1.0000000 +Si P + 5.2987061E-02 1.0000000 +Si D + 2.6450000E+00 1.0000000 +Si D + 6.0800000E-01 1.0000000 +Si D + 2.7200000E-01 1.0000000 +Si D + 1.1300000E-01 1.0000000 +Si F + 2.1200000E-01 1.0000000 +Si F + 5.4100000E-01 1.0000000 +Si G + 4.6100000E-01 1.0000000 +Si S + 2.2777486E-02 1.0000000 +Si P + 1.7662354E-02 1.0000000 +END + +basis "P_ma-qzvp" SPHERICAL +P S + 1.0905617E+06 0.0000121 + 1.6331639E+05 0.0000944 + 3.7166607E+04 0.0004962 + 1.0526881E+04 0.0020900 + 3.4339976E+03 0.0075489 + 1.2395360E+03 0.0240104 + 4.8327456E+02 0.0672315 + 2.0016912E+02 0.1597867 + 8.6960395E+01 0.2973591 + 3.9211283E+01 0.3618717 +P S + 3.3675884E+02 0.0191547 + 1.0372180E+02 0.1713408 + 3.9771861E+01 0.6368966 +P S + 1.7888613E+01 1.0000000 +P S + 6.9644557E+00 1.0000000 +P S + 3.2198092E+00 1.0000000 +P S + 1.4669944E+00 1.0000000 +P S + 4.7765438E-01 1.0000000 +P S + 2.1637789E-01 1.0000000 +P S + 9.0235894E-02 1.0000000 +P P + 2.0196711E+03 0.0002136 + 4.7860125E+02 0.0018569 + 1.5514943E+02 0.0100707 + 5.8816357E+01 0.0396052 + 2.4544513E+01 0.1173607 + 1.0883571E+01 0.2495054 + 4.9624791E+00 0.3642129 + 2.3002912E+00 0.3176413 +P P + 5.9371345E+01 0.3943292 + 3.0694591E+00 -6.3522960 +P P + 1.0634402E+00 1.0000000 +P P + 4.5022152E-01 1.0000000 +P P + 1.8267271E-01 1.0000000 +P P + 7.1610334E-02 1.0000000 +P D + 3.3430000E+00 1.0000000 +P D + 8.0700000E-01 1.0000000 +P D + 3.6500000E-01 1.0000000 +P D + 1.5400000E-01 1.0000000 +P F + 2.8000000E-01 1.0000000 +P F + 7.0300000E-01 1.0000000 +P G + 5.9700000E-01 1.0000000 +P S + 3.0078631E-02 1.0000000 +P P + 2.3870111E-02 1.0000000 +END + +basis "S_ma-qzvp" SPHERICAL +S S + 1.2734109E+06 0.0000118 + 1.9069783E+05 0.0000915 + 4.3397885E+04 0.0004809 + 1.2291810E+04 0.0020257 + 4.0097421E+03 0.0073190 + 1.4473531E+03 0.0233005 + 5.6430103E+02 0.0653862 + 2.3374506E+02 0.1561445 + 1.0156403E+02 0.2931856 + 4.5805907E+01 0.3628791 +S S + 3.9427282E+02 0.0187533 + 1.2172250E+02 0.1687073 + 4.6754126E+01 0.6380683 +S S + 2.0923008E+01 1.0000000 +S S + 8.2685568E+00 1.0000000 +S S + 3.8629346E+00 1.0000000 +S S + 1.7794685E+00 1.0000000 +S S + 6.1064260E-01 1.0000000 +S S + 2.7412269E-01 1.0000000 +S S + 1.1325939E-01 1.0000000 +S P + 2.1898930E+03 0.0002391 + 5.1894597E+02 0.0020772 + 1.6819560E+02 0.0112424 + 6.3745283E+01 0.0440699 + 2.6597033E+01 0.1291878 + 1.1774251E+01 0.2691082 + 5.3534379E+00 0.3785593 + 2.4701912E+00 0.2969213 +S P + 8.2120288E+01 -0.0394203 + 4.9523533E+00 0.6404840 +S P + 1.0828262E+00 1.0000000 +S P + 4.9271277E-01 1.0000000 +S P + 2.0483451E-01 1.0000000 +S P + 8.0743616E-02 1.0000000 +S D + 4.1590000E+00 1.0000000 +S D + 1.0190000E+00 1.0000000 +S D + 4.6400000E-01 1.0000000 +S D + 1.9400000E-01 1.0000000 +S F + 3.3500000E-01 1.0000000 +S F + 8.6900000E-01 1.0000000 +S G + 6.8300000E-01 1.0000000 +S S + 3.7753130E-02 1.0000000 +S P + 2.6914539E-02 1.0000000 +END + +basis "Cl_ma-qzvp" SPHERICAL +Cl S + 1.4674590E+06 0.0000115 + 2.1975616E+05 0.0000892 + 5.0010770E+04 0.0004691 + 1.4164824E+04 0.0019762 + 4.6207466E+03 0.0071420 + 1.6678992E+03 0.0227532 + 6.5029199E+02 0.0639598 + 2.6938037E+02 0.1533106 + 1.1706752E+02 0.2898695 + 5.2811767E+01 0.3634807 +Cl S + 4.6142770E+02 0.0180195 + 1.4212665E+02 0.1648944 + 5.4437839E+01 0.6389159 +Cl S + 2.4160770E+01 1.0000000 +Cl S + 9.7083540E+00 1.0000000 +Cl S + 4.5640697E+00 1.0000000 +Cl S + 2.1194745E+00 1.0000000 +Cl S + 7.5722365E-01 1.0000000 +Cl S + 3.3747225E-01 1.0000000 +Cl S + 1.3860775E-01 1.0000000 +Cl P + 2.5019458E+03 0.0002424 + 5.9288059E+02 0.0021080 + 1.9218089E+02 0.0114327 + 7.2875710E+01 0.0449567 + 3.0436358E+01 0.1319748 + 1.3490179E+01 0.2749364 + 6.1478071E+00 0.3834724 + 2.8450945E+00 0.2887194 +Cl P + 1.0539398E+02 -0.0343118 + 6.7369739E+00 0.6406082 +Cl P + 1.2421096E+00 1.0000000 +Cl P + 5.5669714E-01 1.0000000 +Cl P + 2.3387801E-01 1.0000000 +Cl P + 9.3164491E-02 1.0000000 +Cl D + 5.1910000E+00 1.0000000 +Cl D + 1.2760000E+00 1.0000000 +Cl D + 5.8300000E-01 1.0000000 +Cl D + 2.4300000E-01 1.0000000 +Cl F + 4.2300000E-01 1.0000000 +Cl F + 1.0890000E+00 1.0000000 +Cl G + 8.2700000E-01 1.0000000 +Cl S + 4.6202584E-02 1.0000000 +Cl P + 3.1054830E-02 1.0000000 +END + +basis "Ar_ma-qzvp" SPHERICAL +Ar S + 1.6734219E+06 0.0000112 + 2.5060175E+05 0.0000874 + 5.7030912E+04 0.0004596 + 1.6153304E+04 0.0019364 + 5.2694109E+03 0.0069994 + 1.9020316E+03 0.0223121 + 7.4157677E+02 0.0628081 + 3.0720902E+02 0.1510114 + 1.3352786E+02 0.2871366 + 6.0253381E+01 0.3638549 +Ar S + 5.2202426E+02 0.0180713 + 1.6151290E+02 0.1644922 + 6.2126369E+01 0.6389733 +Ar S + 2.7590930E+01 1.0000000 +Ar S + 1.1175529E+01 1.0000000 +Ar S + 5.2959065E+00 1.0000000 +Ar S + 2.4782799E+00 1.0000000 +Ar S + 9.1262095E-01 1.0000000 +Ar S + 4.0426068E-01 1.0000000 +Ar S + 1.6562886E-01 1.0000000 +Ar P + 2.8684505E+03 0.0002401 + 6.7971870E+02 0.0020905 + 2.2036759E+02 0.0113693 + 8.3620440E+01 0.0449020 + 3.4964323E+01 0.1323716 + 1.5525132E+01 0.2770928 + 7.0992980E+00 0.3861398 + 3.3021337E+00 0.2849293 +Ar P + 1.2878766E+02 -0.0305095 + 8.4357868E+00 0.6410162 +Ar P + 1.4618662E+00 1.0000000 +Ar P + 6.4658010E-01 1.0000000 +Ar P + 2.7229296E-01 1.0000000 +Ar P + 1.0905182E-01 1.0000000 +Ar D + 6.3150000E+00 1.0000000 +Ar D + 1.5620000E+00 1.0000000 +Ar D + 7.1500000E-01 1.0000000 +Ar D + 2.9700000E-01 1.0000000 +Ar F + 5.4300000E-01 1.0000000 +Ar F + 1.3250000E+00 1.0000000 +Ar G + 1.0070000E+00 1.0000000 +Ar S + 5.5209621E-02 1.0000000 +Ar P + 3.6350608E-02 1.0000000 +END + +basis "K_ma-qzvp" SPHERICAL +K S + 2.0220751E+06 0.0000101 + 3.0304466E+05 0.0000788 + 6.9013938E+04 0.0004138 + 1.9559245E+04 0.0017428 + 6.3838935E+03 0.0063004 + 2.3053503E+03 0.0201253 + 8.9914418E+02 0.0569661 + 3.7259500E+02 0.1388265 + 1.6197635E+02 0.2713229 + 7.3085554E+01 0.3638362 + 3.3595645E+01 0.2472446 +K S + 6.8549855E+02 0.0044367 + 2.1166163E+02 0.0425027 + 8.0851405E+01 0.1846774 + 3.5108667E+01 0.2935317 +K S + 1.4409437E+01 1.0000000 +K S + 6.8697147E+00 1.0000000 +K S + 3.2121884E+00 1.0000000 +K S + 1.2610484E+00 1.0000000 +K S + 6.1438946E-01 1.0000000 +K S + 2.7264371E-01 1.0000000 +K S + 7.7173005E-02 1.0000000 +K S + 4.0918398E-02 1.0000000 +K S + 1.7055762E-02 1.0000000 +K P + 3.4696650E+03 0.0002134 + 8.2202356E+02 0.0018638 + 2.6658407E+02 0.0102114 + 1.0128048E+02 0.0407996 + 4.2429491E+01 0.1225747 + 1.8912084E+01 0.2640583 + 8.7017779E+00 0.3822716 + 4.0854568E+00 0.2999881 + 1.8667286E+00 0.0780073 +K P + 2.7544639E+01 -0.0058223 + 9.2098894E+00 -0.0267875 + 1.7232877E+00 0.3066685 + 7.7969304E-01 0.6692794 + 3.4379048E-01 0.6037647 +K P + 1.4346682E-01 1.0000000 +K P + 6.8000000E-02 1.0000000 +K P + 3.2000000E-02 1.0000000 +K P + 1.5300000E-02 1.0000000 +K D + 1.7000000E+00 1.0000000 +K D + 5.1000000E-01 1.0000000 +K D + 1.8000000E-01 1.0000000 +K D + 5.4000000E-02 1.0000000 +K F + 2.6700000E-01 1.0000000 +K S + 5.6852541E-03 1.0000000 +K P + 5.1000000E-03 1.0000000 +END + +basis "Ca_ma-qzvp" SPHERICAL +Ca S + 2.4330754E+06 0.0000092 + 3.6416043E+05 0.0000713 + 8.2898748E+04 0.0003743 + 2.3499731E+04 0.0015763 + 7.6712246E+03 0.0057026 + 2.7702331E+03 0.0182557 + 1.0806808E+03 0.0519064 + 4.4804895E+02 0.1279124 + 1.9492008E+02 0.2558664 + 8.8039793E+01 0.3602868 + 4.0645697E+01 0.2683846 +Ca S + 7.7953332E+02 -0.0184030 + 2.4118856E+02 -0.1764944 + 9.2403869E+01 -0.7766280 + 3.9786090E+01 -1.3352155 +Ca S + 1.8195864E+01 1.0000000 +Ca S + 8.3321457E+00 1.0000000 +Ca S + 3.9190196E+00 1.0000000 +Ca S + 1.6667099E+00 1.0000000 +Ca S + 8.0891085E-01 1.0000000 +Ca S + 3.6174200E-01 1.0000000 +Ca S + 8.2379875E-02 1.0000000 +Ca S + 4.7947864E-02 1.0000000 +Ca S + 2.2308112E-02 1.0000000 +Ca P + 4.0642233E+03 0.0001978 + 9.6291551E+02 0.0017307 + 3.1234501E+02 0.0095299 + 1.1876056E+02 0.0383875 + 4.9816153E+01 0.1167926 + 2.2259679E+01 0.2563723 + 1.0286094E+01 0.3798619 + 4.8606982E+00 0.3080576 + 2.2525683E+00 0.0857560 +Ca P + 3.1467555E+01 -0.0042441 + 1.0657589E+01 -0.0195794 + 2.0505555E+00 0.2123751 + 9.4362089E-01 0.4627787 + 4.2709068E-01 0.3917750 +Ca P + 1.7788187E-01 1.0000000 +Ca P + 8.6000000E-02 1.0000000 +Ca P + 4.1500000E-02 1.0000000 +Ca P + 2.0000000E-02 1.0000000 +Ca D + 1.6924012E+01 0.0355440 + 4.4655403E+00 0.1813370 + 1.4347576E+00 0.4800206 +Ca D + 4.6552377E-01 1.0000000 +Ca D + 1.4097711E-01 1.0000000 +Ca D + 4.1467009E-02 1.0000000 +Ca F + 3.2100000E-01 1.0000000 +Ca S + 7.4360375E-03 1.0000000 +Ca P + 6.6666667E-03 1.0000000 +END + +basis "Sc_ma-qzvp" SPHERICAL +Sc S + 2.8552311E+06 0.0000085 + 4.2743334E+05 0.0000660 + 9.7233219E+04 0.0003474 + 2.7496223E+04 0.0014694 + 8.9487324E+03 0.0053411 + 3.2210397E+03 0.0172007 + 1.2520534E+03 0.0492871 + 5.1726093E+02 0.1227353 + 2.2433127E+02 0.2491018 + 1.0110552E+02 0.3588437 + 4.6684958E+01 0.2778281 +Sc S + 9.4775965E+02 0.0036123 + 2.9307263E+02 0.0356162 + 1.1170231E+02 0.1666406 + 4.7756215E+01 0.3253105 +Sc S + 2.1121984E+01 1.0000000 +Sc S + 9.7765922E+00 1.0000000 +Sc S + 4.5982699E+00 1.0000000 +Sc S + 1.9928488E+00 1.0000000 +Sc S + 9.5939954E-01 1.0000000 +Sc S + 4.2566790E-01 1.0000000 +Sc S + 9.8132196E-02 1.0000000 +Sc S + 5.6894222E-02 1.0000000 +Sc S + 2.5369907E-02 1.0000000 +Sc P + 4.6114680E+03 0.0001918 + 1.0924666E+03 0.0016802 + 3.5441923E+02 0.0092763 + 1.3483390E+02 0.0375372 + 5.6610874E+01 0.1149305 + 2.5336606E+01 0.2544681 + 1.1741313E+01 0.3799335 + 5.5697269E+00 0.3094878 + 2.5949954E+00 0.0869723 +Sc P + 3.5951198E+01 -0.0055780 + 1.2301020E+01 -0.0259338 + 2.3876558E+00 0.2748909 + 1.1031824E+00 0.5920805 + 5.0008479E-01 0.4911347 +Sc P + 2.0796509E-01 1.0000000 +Sc P + 1.0100000E-01 1.0000000 +Sc P + 4.8000000E-02 1.0000000 +Sc P + 2.3000000E-02 1.0000000 +Sc D + 7.3531180E+01 0.0022506 + 2.1764760E+01 0.0163776 + 7.9233702E+00 0.0633304 + 3.1847890E+00 0.1705621 + 1.3427790E+00 0.3011902 +Sc D + 5.6149575E-01 1.0000000 +Sc D + 2.2764074E-01 1.0000000 +Sc D + 8.5211222E-02 1.0000000 +Sc D + 3.5000000E-02 1.0000000 +Sc F + 1.4810000E+00 1.0000000 +Sc F + 3.4500000E-01 1.0000000 +Sc F + 1.1000000E-01 1.0000000 +Sc G + 2.4700000E-01 1.0000000 +Sc S + 8.4566357E-03 1.0000000 +Sc P + 7.6666667E-03 1.0000000 +END + +basis "Ti_ma-qzvp" SPHERICAL +Ti S + 3.0705489E+06 0.0000087 + 4.6077789E+05 0.0000675 + 1.0490123E+05 0.0003548 + 2.9695861E+04 0.0014978 + 9.6788893E+03 0.0054310 + 3.4901878E+03 0.0174394 + 1.3592218E+03 0.0498356 + 5.6242721E+02 0.1237963 + 2.4422296E+02 0.2505749 + 1.1016669E+02 0.3593461 + 5.0881903E+01 0.2759424 +Ti S + 9.6595431E+02 0.0041774 + 2.9927072E+02 0.0402771 + 1.1483773E+02 0.1789869 + 4.9477579E+01 0.3178304 +Ti S + 2.2982840E+01 1.0000000 +Ti S + 1.0518305E+01 1.0000000 +Ti S + 4.9774391E+00 1.0000000 +Ti S + 2.1339847E+00 1.0000000 +Ti S + 1.0342457E+00 1.0000000 +Ti S + 4.6199775E-01 1.0000000 +Ti S + 1.0621264E-01 1.0000000 +Ti S + 5.4340347E-02 1.0000000 +Ti S + 2.5110217E-02 1.0000000 +Ti P + 5.1696755E+03 0.0001880 + 1.2250962E+03 0.0016473 + 3.9760052E+02 0.0091105 + 1.5136155E+02 0.0369875 + 6.3613322E+01 0.1137633 + 2.8514560E+01 0.2534521 + 1.3248003E+01 0.3801940 + 6.3048808E+00 0.3098914 + 2.9493526E+00 0.0874189 +Ti P + 4.0738772E+01 -0.0073234 + 1.4062358E+01 -0.0342826 + 2.7460681E+00 0.3565501 + 1.2713688E+00 0.7611204 + 5.7610016E-01 0.6271674 +Ti P + 2.3981821E-01 1.0000000 +Ti P + 1.1000000E-01 1.0000000 +Ti P + 5.0000000E-02 1.0000000 +Ti P + 2.3000000E-02 1.0000000 +Ti D + 8.9589880E+01 0.0021223 + 2.6591413E+01 0.0159118 + 9.7739716E+00 0.0628752 + 3.9625084E+00 0.1714417 + 1.6890533E+00 0.3056551 +Ti D + 7.1539771E-01 1.0000000 +Ti D + 2.9366678E-01 1.0000000 +Ti D + 1.1079095E-01 1.0000000 +Ti D + 4.5000000E-02 1.0000000 +Ti F + 2.0930000E+00 1.0000000 +Ti F + 5.6200000E-01 1.0000000 +Ti F + 1.9100000E-01 1.0000000 +Ti G + 6.3400000E-01 1.0000000 +Ti S + 8.3700725E-03 1.0000000 +Ti P + 7.6666667E-03 1.0000000 +END + +basis "V_ma-qzvp" SPHERICAL +V S + 3.3603800E+06 0.0000087 + 5.0264673E+05 0.0000678 + 1.1424723E+05 0.0003570 + 3.2321973E+04 0.0015076 + 1.0532947E+04 0.0054664 + 3.7983004E+03 0.0175473 + 1.4796095E+03 0.0501066 + 6.1257406E+02 0.1243130 + 2.6622103E+02 0.2511703 + 1.2021980E+02 0.3592602 + 5.5591181E+01 0.2750508 +V S + 1.0824769E+03 0.0039327 + 3.3494462E+02 0.0382985 + 1.2831559E+02 0.1725991 + 5.5311590E+01 0.3128742 +V S + 2.5108383E+01 1.0000000 +V S + 1.1667553E+01 1.0000000 +V S + 5.5372073E+00 1.0000000 +V S + 2.3781008E+00 1.0000000 +V S + 1.1506947E+00 1.0000000 +V S + 5.1283991E-01 1.0000000 +V S + 1.1625711E-01 1.0000000 +V S + 5.8272786E-02 1.0000000 +V S + 2.6662312E-02 1.0000000 +V P + 5.7828035E+03 0.0001834 + 1.3699392E+03 0.0016095 + 4.4453147E+02 0.0089242 + 1.6925618E+02 0.0363752 + 7.1168730E+01 0.1124680 + 3.1933358E+01 0.2522611 + 1.4865337E+01 0.3803970 + 7.0921740E+00 0.3106880 + 3.3281158E+00 0.0881412 +V P + 4.5842906E+01 -0.0056661 + 1.5940339E+01 -0.0267190 + 3.1257155E+00 0.2735463 + 1.4485868E+00 0.5797288 + 6.5577903E-01 0.4760111 +V P + 2.7311627E-01 1.0000000 +V P + 1.2200000E-01 1.0000000 +V P + 5.5000000E-02 1.0000000 +V P + 2.5000000E-02 1.0000000 +V D + 1.0395047E+02 0.0021007 + 3.0901689E+01 0.0160152 + 1.1420321E+01 0.0641275 + 4.6573272E+00 0.1748891 + 1.9963683E+00 0.3100378 +V D + 8.4967250E-01 1.0000000 +V D + 3.4953222E-01 1.0000000 +V D + 1.3165588E-01 1.0000000 +V D + 5.2000000E-02 1.0000000 +V F + 2.9330000E+00 1.0000000 +V F + 8.3100000E-01 1.0000000 +V F + 2.5700000E-01 1.0000000 +V G + 1.0090000E+00 1.0000000 +V S + 8.8874374E-03 1.0000000 +V P + 8.3333333E-03 1.0000000 +END + +basis "Cr_ma-qzvp" SPHERICAL +Cr S + 3.6378387E+06 0.0000088 + 5.4486446E+05 0.0000682 + 1.2399755E+05 0.0003584 + 3.5116733E+04 0.0015117 + 1.1455702E+04 0.0054732 + 4.1359907E+03 0.0175394 + 1.6132514E+03 0.0500049 + 6.6877932E+02 0.1239352 + 2.9101365E+02 0.2503961 + 1.3157328E+02 0.3587047 + 6.0924568E+01 0.2758115 +Cr S + 1.1962900E+03 0.0077369 + 3.6976948E+02 0.0758378 + 1.4154426E+02 0.3443515 + 6.0999229E+01 0.6324930 +Cr S + 2.7599113E+01 1.0000000 +Cr S + 1.2882112E+01 1.0000000 +Cr S + 6.1247514E+00 1.0000000 +Cr S + 2.6332895E+00 1.0000000 +Cr S + 1.2708482E+00 1.0000000 +Cr S + 5.6483576E-01 1.0000000 +Cr S + 1.2596809E-01 1.0000000 +Cr S + 6.2045607E-02 1.0000000 +Cr S + 2.8144313E-02 1.0000000 +Cr P + 6.3958782E+03 0.0001810 + 1.5151702E+03 0.0015894 + 4.9170539E+02 0.0088259 + 1.8728417E+02 0.0360689 + 7.8800346E+01 0.1118965 + 3.5396292E+01 0.2520224 + 1.6509279E+01 0.3808227 + 7.8947397E+00 0.3103522 + 3.7136414E+00 0.0879803 +Cr P + 5.1259313E+01 -0.0060542 + 1.7934933E+01 -0.0287618 + 3.5257174E+00 0.2908777 + 1.6339164E+00 0.6126753 + 7.3852414E-01 0.5012604 +Cr P + 3.0752368E-01 1.0000000 +Cr P + 1.3500000E-01 1.0000000 +Cr P + 5.9000000E-02 1.0000000 +Cr P + 2.6000000E-02 1.0000000 +Cr D + 1.1824986E+02 0.0021013 + 3.5193936E+01 0.0162123 + 1.3057816E+01 0.0655819 + 5.3485603E+00 0.1784960 + 2.3004234E+00 0.3137676 +Cr D + 9.8114328E-01 1.0000000 +Cr D + 4.0334183E-01 1.0000000 +Cr D + 1.5135590E-01 1.0000000 +Cr D + 6.0000000E-02 1.0000000 +Cr F + 3.7330000E+00 1.0000000 +Cr F + 1.1470000E+00 1.0000000 +Cr F + 3.6600000E-01 1.0000000 +Cr G + 1.3820000E+00 1.0000000 +Cr S + 9.3814376E-03 1.0000000 +Cr P + 8.6666667E-03 1.0000000 +END + +basis "Mn_ma-qzvp" SPHERICAL +Mn S + 4.2893576E+06 0.0000079 + 6.3636100E+05 0.0000625 + 1.4363728E+05 0.0003323 + 4.0406345E+04 0.0014130 + 1.3104363E+04 0.0051561 + 4.7050664E+03 0.0166596 + 1.8257125E+03 0.0479081 + 7.5333816E+02 0.1199490 + 3.2647253E+02 0.2455030 + 1.4710301E+02 0.3582274 + 6.7987227E+01 0.2829576 +Mn S + 1.3007267E+03 0.0076025 + 4.0272028E+02 0.0743651 + 1.5438971E+02 0.3378047 + 6.6443385E+01 0.6277933 +Mn S + 3.0975316E+01 1.0000000 +Mn S + 1.4222981E+01 1.0000000 +Mn S + 6.7598265E+00 1.0000000 +Mn S + 2.9087083E+00 1.0000000 +Mn S + 1.3966508E+00 1.0000000 +Mn S + 6.1792624E-01 1.0000000 +Mn S + 1.3439484E-01 1.0000000 +Mn S + 6.5195054E-02 1.0000000 +Mn S + 2.9415714E-02 1.0000000 +Mn P + 6.4832630E+03 0.0002048 + 1.5567135E+03 0.0017526 + 5.0973925E+02 0.0095799 + 1.9528408E+02 0.0386814 + 8.2542548E+01 0.1183240 + 3.7212077E+01 0.2616846 + 1.7425804E+01 0.3840063 + 8.3691377E+00 0.2970417 + 3.9409000E+00 0.0782633 +Mn P + 5.7202741E+01 -0.0047749 + 2.0090936E+01 -0.0229897 + 3.9357554E+00 0.2319707 + 1.8181984E+00 0.4843520 + 8.1881535E-01 0.3915948 +Mn P + 3.4038359E-01 1.0000000 +Mn P + 1.5000000E-01 1.0000000 +Mn P + 6.3000000E-02 1.0000000 +Mn P + 2.7000000E-02 1.0000000 +Mn D + 2.0040255E+02 0.0008955 + 5.9898226E+01 0.0076258 + 2.2810570E+01 0.0345232 + 9.5874142E+00 0.1055268 + 4.2933711E+00 0.2257538 + 1.9537618E+00 0.3276653 +Mn D + 8.7378874E-01 1.0000000 +Mn D + 3.7597749E-01 1.0000000 +Mn D + 1.4811548E-01 1.0000000 +Mn D + 6.0000000E-02 1.0000000 +Mn F + 4.3530000E+00 1.0000000 +Mn F + 1.3260000E+00 1.0000000 +Mn F + 4.0800000E-01 1.0000000 +Mn G + 1.7550000E+00 1.0000000 +Mn S + 9.8052379E-03 1.0000000 +Mn P + 9.0000000E-03 1.0000000 +END + +basis "Fe_ma-qzvp" SPHERICAL +Fe S + 4.3131544E+06 0.0000087 + 6.4587508E+05 0.0000674 + 1.4698188E+05 0.0003545 + 4.1630615E+04 0.0014948 + 1.3580620E+04 0.0054137 + 4.9020621E+03 0.0173625 + 1.9112901E+03 0.0495666 + 7.9199838E+02 0.1230909 + 3.4454799E+02 0.2493671 + 1.5578723E+02 0.3585841 + 7.2179380E+01 0.2773822 +Fe S + 1.4179125E+03 0.0074872 + 4.3923184E+02 0.0733376 + 1.6851007E+02 0.3338314 + 7.2776269E+01 0.6202252 +Fe S + 3.2752962E+01 1.0000000 +Fe S + 1.5434336E+01 1.0000000 +Fe S + 7.3639318E+00 1.0000000 +Fe S + 3.1698833E+00 1.0000000 +Fe S + 1.5243708E+00 1.0000000 +Fe S + 6.7496281E-01 1.0000000 +Fe S + 1.4718566E-01 1.0000000 +Fe S + 7.0082217E-02 1.0000000 +Fe S + 3.1208269E-02 1.0000000 +Fe P + 7.7090588E+03 0.0001771 + 1.8264666E+03 0.0015560 + 5.9284368E+02 0.0086630 + 2.2593763E+02 0.0355660 + 9.5164759E+01 0.1109885 + 4.2823132E+01 0.2517780 + 2.0036287E+01 0.3816691 + 9.6159346E+00 0.3096360 + 4.5393539E+00 0.0875583 +Fe P + 6.2997519E+01 -0.0050910 + 2.2262749E+01 -0.0245405 + 4.3900065E+00 0.2434561 + 2.0328914E+00 0.5078190 + 9.1592622E-01 0.4121490 +Fe P + 3.8036654E-01 1.0000000 +Fe P + 1.6000000E-01 1.0000000 +Fe P + 6.7000000E-02 1.0000000 +Fe P + 2.8000000E-02 1.0000000 +Fe D + 2.1833430E+02 0.0009370 + 6.5256293E+01 0.0080009 + 2.4866945E+01 0.0363053 + 1.0473399E+01 0.1105719 + 4.6947005E+00 0.2321959 + 2.1315983E+00 0.3292286 +Fe D + 9.4748005E-01 1.0000000 +Fe D + 4.0346489E-01 1.0000000 +Fe D + 1.5687415E-01 1.0000000 +Fe D + 6.2000000E-02 1.0000000 +Fe F + 5.1030000E+00 1.0000000 +Fe F + 1.5980000E+00 1.0000000 +Fe F + 5.0500000E-01 1.0000000 +Fe G + 2.1280000E+00 1.0000000 +Fe S + 1.0402756E-02 1.0000000 +Fe P + 9.3333333E-03 1.0000000 +END + +basis "Co_ma-qzvp" SPHERICAL +Co S + 4.6582065E+06 0.0000087 + 6.9756087E+05 0.0000673 + 1.5875987E+05 0.0003540 + 4.4969099E+04 0.0014926 + 1.4670714E+04 0.0054053 + 5.2958947E+03 0.0173352 + 2.0650581E+03 0.0494866 + 8.5590628E+02 0.1228935 + 3.7248747E+02 0.2490323 + 1.6850577E+02 0.3583832 + 7.8128762E+01 0.2777797 +Co S + 1.5345150E+03 0.0074464 + 4.7552976E+02 0.0729936 + 1.8254837E+02 0.3324310 + 7.8916467E+01 0.6190049 +Co S + 3.5500866E+01 1.0000000 +Co S + 1.6790414E+01 1.0000000 +Co S + 8.0240233E+00 1.0000000 +Co S + 3.4571683E+00 1.0000000 +Co S + 1.6599835E+00 1.0000000 +Co S + 7.3380022E-01 1.0000000 +Co S + 1.5878613E-01 1.0000000 +Co S + 7.4535659E-02 1.0000000 +Co S + 3.2867352E-02 1.0000000 +Co P + 8.4254331E+03 0.0001749 + 1.9958758E+03 0.0015379 + 6.4776766E+02 0.0085752 + 2.4688261E+02 0.0352953 + 1.0400952E+02 0.1105001 + 4.6827478E+01 0.2516092 + 2.1934445E+01 0.3820900 + 1.0540500E+01 0.3094712 + 4.9820419E+00 0.0874369 +Co P + 6.9270787E+01 -0.0061172 + 2.4583978E+01 -0.0296550 + 4.8562259E+00 0.2916333 + 2.2480916E+00 0.6062941 + 1.0114286E+00 0.4905744 +Co P + 4.1919905E-01 1.0000000 +Co P + 1.7500000E-01 1.0000000 +Co P + 7.3000000E-02 1.0000000 +Co P + 3.0000000E-02 1.0000000 +Co D + 2.3758451E+02 0.0009759 + 7.1086896E+01 0.0083433 + 2.7119081E+01 0.0379585 + 1.1448239E+01 0.1152294 + 5.1391807E+00 0.2384347 + 2.3323492E+00 0.3320570 +Co D + 1.0338662E+00 1.0000000 +Co D + 4.3785146E-01 1.0000000 +Co D + 1.6895005E-01 1.0000000 +Co D + 6.6000000E-02 1.0000000 +Co F + 5.9750000E+00 1.0000000 +Co F + 1.9030000E+00 1.0000000 +Co F + 5.9400000E-01 1.0000000 +Co G + 2.5000000E+00 1.0000000 +Co S + 1.0955784E-02 1.0000000 +Co P + 1.0000000E-02 1.0000000 +END + +basis "Ni_ma-qzvp" SPHERICAL +Ni S + 5.0376500E+06 0.0000086 + 7.5424639E+05 0.0000669 + 1.7164416E+05 0.0003519 + 4.8617230E+04 0.0014839 + 1.5860962E+04 0.0053736 + 5.7260019E+03 0.0172334 + 2.2329547E+03 0.0492115 + 9.2549649E+02 0.1223250 + 4.0275337E+02 0.2482925 + 1.8219423E+02 0.3582548 + 8.4494110E+01 0.2788187 +Ni S + 1.6780565E+03 0.0082463 + 5.1921358E+02 0.0815059 + 1.9895882E+02 0.3749573 + 8.5901181E+01 0.7084174 +Ni S + 3.8435760E+01 1.0000000 +Ni S + 1.8252349E+01 1.0000000 +Ni S + 8.7283617E+00 1.0000000 +Ni S + 3.7616246E+00 1.0000000 +Ni S + 1.8028217E+00 1.0000000 +Ni S + 7.9507141E-01 1.0000000 +Ni S + 1.7031720E-01 1.0000000 +Ni S + 7.8971236E-02 1.0000000 +Ni S + 3.4503487E-02 1.0000000 +Ni P + 9.1565701E+03 0.0001735 + 2.1690240E+03 0.0015257 + 7.0398919E+02 0.0085163 + 2.6836293E+02 0.0351175 + 1.1310289E+02 0.1102028 + 5.0955539E+01 0.2516260 + 2.3896708E+01 0.3824639 + 1.1498242E+01 0.3090723 + 5.4410908E+00 0.0871944 +Ni P + 7.5938561E+01 -0.0074636 + 2.7037350E+01 -0.0364534 + 5.3404687E+00 0.3563355 + 2.4700181E+00 0.7377412 + 1.1095029E+00 0.5943938 +Ni P + 4.5899767E-01 1.0000000 +Ni P + 1.8700000E-01 1.0000000 +Ni P + 7.6200000E-02 1.0000000 +Ni P + 3.1000000E-02 1.0000000 +Ni D + 2.5811131E+02 0.0023726 + 7.7254891E+01 0.0203301 + 2.9500240E+01 0.0927485 + 1.2477447E+01 0.2808228 + 5.6070455E+00 0.5739266 + 2.5427744E+00 0.7876606 +Ni D + 1.1238297E+00 1.0000000 +Ni D + 4.7361171E-01 1.0000000 +Ni D + 1.8161858E-01 1.0000000 +Ni D + 7.1000000E-02 1.0000000 +Ni F + 6.7580000E+00 1.0000000 +Ni F + 2.1740000E+00 1.0000000 +Ni F + 6.8100000E-01 1.0000000 +Ni G + 2.8720000E+00 1.0000000 +Ni S + 1.1501162E-02 1.0000000 +Ni P + 1.0333333E-02 1.0000000 +END + +basis "Cu_ma-qzvp" SPHERICAL +Cu S + 5.0564679E+06 0.0000094 + 7.5945784E+05 0.0000723 + 1.7352488E+05 0.0003781 + 4.9327260E+04 0.0015870 + 1.6144150E+04 0.0057221 + 5.8445965E+03 0.0182684 + 2.2846813E+03 0.0518937 + 9.4888233E+02 0.1279619 + 4.1366215E+02 0.2562989 + 1.8738942E+02 0.3606442 + 8.6872772E+01 0.2683366 +Cu S + 1.7440598E+03 0.0088587 + 5.4093296E+02 0.0865228 + 2.0799736E+02 0.3893229 + 9.0475793E+01 0.6977720 +Cu S + 3.8869688E+01 1.0000000 +Cu S + 1.8974829E+01 1.0000000 +Cu S + 9.0953645E+00 1.0000000 +Cu S + 3.8330020E+00 1.0000000 +Cu S + 1.8198891E+00 1.0000000 +Cu S + 7.9068098E-01 1.0000000 +Cu S + 1.4914142E-01 1.0000000 +Cu S + 7.2448091E-02 1.0000000 +Cu S + 3.0959925E-02 1.0000000 +Cu P + 9.7204615E+03 0.0001783 + 2.3027557E+03 0.0015678 + 7.4748498E+02 0.0087470 + 2.8500133E+02 0.0360445 + 1.2015122E+02 0.1128721 + 5.4145261E+01 0.2564738 + 2.5406034E+01 0.3851292 + 1.2224331E+01 0.3031651 + 5.7638721E+00 0.0816772 +Cu P + 8.3210837E+01 -0.0063530 + 2.9694779E+01 -0.0313838 + 5.8248516E+00 0.3093004 + 2.6746181E+00 0.6358393 + 1.1841837E+00 0.5094605 +Cu P + 4.8043584E-01 1.0000000 +Cu P + 1.8700000E-01 1.0000000 +Cu P + 7.6200000E-02 1.0000000 +Cu P + 3.1000000E-02 1.0000000 +Cu D + 2.4954025E+02 0.0012433 + 7.4683915E+01 0.0104569 + 2.8392717E+01 0.0464512 + 1.1955968E+01 0.1354136 + 5.3210745E+00 0.2585290 + 2.3661189E+00 0.3316813 +Cu D + 1.0131864E+00 1.0000000 +Cu D + 4.0710036E-01 1.0000000 +Cu D + 1.4742541E-01 1.0000000 +Cu D + 7.1000000E-02 1.0000000 +Cu F + 6.9620000E+00 1.0000000 +Cu F + 2.2330000E+00 1.0000000 +Cu F + 7.0400000E-01 1.0000000 +Cu G + 3.2450000E+00 1.0000000 +Cu S + 1.0319975E-02 1.0000000 +Cu P + 1.0333333E-02 1.0000000 +END + +basis "Zn_ma-qzvp" SPHERICAL +Zn S + 5.7423072E+06 0.0000087 + 8.6145079E+05 0.0000674 + 1.9634606E+05 0.0003535 + 5.5682871E+04 0.0014884 + 1.8183902E+04 0.0053841 + 6.5696448E+03 0.0172527 + 2.5635613E+03 0.0492387 + 1.0631147E+03 0.1223581 + 4.6289771E+02 0.2483539 + 2.0952821E+02 0.3583063 + 9.7240788E+01 0.2788026 +Zn S + 1.9292690E+03 0.0083077 + 5.9807122E+02 0.0818826 + 2.2969667E+02 0.3758806 + 9.9416819E+01 0.7106726 +Zn S + 4.4241101E+01 1.0000000 +Zn S + 2.1194367E+01 1.0000000 +Zn S + 1.0158732E+01 1.0000000 +Zn S + 4.3746176E+00 1.0000000 +Zn S + 2.0901489E+00 1.0000000 +Zn S + 9.1869136E-01 1.0000000 +Zn S + 1.9278661E-01 1.0000000 +Zn S + 8.7329915E-02 1.0000000 +Zn S + 3.7552217E-02 1.0000000 +Zn P + 1.0690445E+04 0.0001714 + 2.5323159E+03 0.0015088 + 8.2194295E+02 0.0084369 + 3.1342758E+02 0.0348981 + 1.3218314E+02 0.1099362 + 5.9620554E+01 0.2520728 + 2.8019489E+01 0.3832566 + 1.3511705E+01 0.3078709 + 6.4053711E+00 0.0864117 +Zn P + 8.9981132E+01 -0.0096263 + 3.2241767E+01 -0.0475094 + 6.3809449E+00 0.4583410 + 2.9477928E+00 0.9447380 + 1.3200855E+00 0.7592346 +Zn P + 5.4424674E-01 1.0000000 +Zn P + 2.5799972E-01 1.0000000 +Zn P + 9.2863192E-02 1.0000000 +Zn P + 3.4059341E-02 1.0000000 +Zn D + 3.0522299E+02 0.0027360 + 9.1468273E+01 0.0235852 + 3.4986986E+01 0.1085842 + 1.4849415E+01 0.3284359 + 6.6858546E+00 0.6618024 + 3.0309413E+00 0.8916534 +Zn D + 1.3355051E+00 1.0000000 +Zn D + 5.5883176E-01 1.0000000 +Zn D + 2.1180799E-01 1.0000000 +Zn D + 8.3000000E-02 1.0000000 +Zn F + 8.0200000E+00 1.0000000 +Zn F + 2.6140000E+00 1.0000000 +Zn F + 8.3600000E-01 1.0000000 +Zn G + 3.6170000E+00 1.0000000 +Zn S + 1.2517406E-02 1.0000000 +Zn P + 1.1353114E-02 1.0000000 +END + +basis "Ga_ma-qzvp" SPHERICAL +Ga S + 6.6238020E+06 0.0000079 + 9.8790407E+05 0.0000618 + 2.2413206E+05 0.0003264 + 6.3315193E+04 0.0013810 + 2.0611313E+04 0.0050154 + 7.4291672E+03 0.0161309 + 2.8942072E+03 0.0462408 + 1.1989916E+03 0.1157910 + 5.2182004E+02 0.2383484 + 2.3627549E+02 0.3537426 + 1.0998396E+02 0.2905572 +Ga S + 2.1012587E+03 0.0083040 + 6.5097023E+02 0.0822541 + 2.5022438E+02 0.3802172 + 1.0817617E+02 0.7450359 +Ga S + 5.1057487E+01 1.0000000 +Ga S + 2.3647475E+01 1.0000000 +Ga S + 1.1361701E+01 1.0000000 +Ga S + 5.0178136E+00 1.0000000 +Ga S + 2.4102675E+00 1.0000000 +Ga S + 1.0741047E+00 1.0000000 +Ga S + 2.5745076E-01 1.0000000 +Ga S + 1.2175228E-01 1.0000000 +Ga S + 5.2360599E-02 1.0000000 +Ga P + 1.4711750E+04 0.0001113 + 3.4821452E+03 0.0009850 + 1.1302187E+03 0.0055854 + 4.3154093E+02 0.0236824 + 1.8241724E+02 0.0782116 + 8.2706754E+01 0.1950383 + 3.9228129E+01 0.3413199 + 1.9201980E+01 0.3571867 + 9.5056967E+00 0.1639596 +Ga P + 9.2615613E+01 -0.0858483 + 3.3750148E+01 -0.3943502 +Ga P + 7.3482283E+00 0.3794161 + 3.7813385E+00 0.7130629 + 2.3145183E+00 0.4321000 + 8.0346860E-01 0.2583812 +Ga P + 1.5423710E+00 1.0000000 +Ga P + 3.2910240E-01 1.0000000 +Ga P + 1.1834089E-01 1.0000000 +Ga P + 4.1627878E-02 1.0000000 +Ga D + 3.6349565E+02 0.0008740 + 1.0901750E+02 0.0076752 + 4.1866431E+01 0.0363890 + 1.7879280E+01 0.1132518 + 8.1201894E+00 0.2377088 + 3.7360611E+00 0.3330606 + 1.6826813E+00 0.3313061 +Ga D + 7.2655790E-01 1.0000000 +Ga D + 2.8498585E-01 1.0000000 +Ga D + 1.1200000E-01 1.0000000 +Ga F + 1.8100000E-01 1.0000000 +Ga F + 4.7100000E-01 1.0000000 +Ga G + 4.0320000E-01 1.0000000 +Ga S + 1.7453533E-02 1.0000000 +Ga P + 1.3875959E-02 1.0000000 +END + +basis "Ge_ma-qzvp" SPHERICAL +Ge S + 7.2330560E+06 0.0000077 + 1.0828862E+06 0.0000596 + 2.4648147E+05 0.0003132 + 6.9862427E+04 0.0013194 + 2.2815810E+04 0.0047736 + 8.2465369E+03 0.0153193 + 3.2199367E+03 0.0439009 + 1.3365744E+03 0.1102857 + 5.8287738E+02 0.2291263 + 2.6459511E+02 0.3477926 + 1.2377823E+02 0.2996872 +Ge S + 2.3111056E+03 0.0075033 + 7.1627090E+02 0.0747784 + 2.7545331E+02 0.3509288 + 1.1893293E+02 0.7205599 +Ge S + 5.8435699E+01 1.0000000 +Ge S + 2.6261576E+01 1.0000000 +Ge S + 1.2664881E+01 1.0000000 +Ge S + 5.7269549E+00 1.0000000 +Ge S + 2.7555023E+00 1.0000000 +Ge S + 1.2432887E+00 1.0000000 +Ge S + 3.3107184E-01 1.0000000 +Ge S + 1.5964081E-01 1.0000000 +Ge S + 6.8463179E-02 1.0000000 +Ge P + 1.6555711E+04 0.0001020 + 3.9149904E+03 0.0009050 + 1.2694767E+03 0.0051558 + 4.8435438E+02 0.0220103 + 2.0464986E+02 0.0734348 + 9.2791032E+01 0.1860896 + 4.4055060E+01 0.3333098 + 2.1601320E+01 0.3622978 + 1.0732169E+01 0.1776519 +Ge P + 1.0088934E+02 -0.1114618 + 3.6640255E+01 -0.5232432 +Ge P + 8.0343224E+00 0.3148476 + 4.5613438E+00 0.3873774 + 3.1794882E+00 0.5003435 + 9.2612041E-01 0.2265671 +Ge P + 1.7977041E+00 1.0000000 +Ge P + 4.1386865E-01 1.0000000 +Ge P + 1.5830799E-01 1.0000000 +Ge P + 5.7877036E-02 1.0000000 +Ge D + 4.2099566E+02 0.0007821 + 1.2636210E+02 0.0069560 + 4.8661474E+01 0.0337122 + 2.0880326E+01 0.1071729 + 9.5418229E+00 0.2316103 + 4.4353654E+00 0.3339095 + 2.0285422E+00 0.3372068 +Ge D + 8.9484935E-01 1.0000000 +Ge D + 3.5786074E-01 1.0000000 +Ge D + 1.4000000E-01 1.0000000 +Ge F + 5.4920000E-01 1.0000000 +Ge F + 2.1900000E-01 1.0000000 +Ge G + 4.6810000E-01 1.0000000 +Ge S + 2.2821060E-02 1.0000000 +Ge P + 1.9292345E-02 1.0000000 +END + +basis "As_ma-qzvp" SPHERICAL +As S + 8.2174826E+06 0.0000071 + 1.2305004E+06 0.0000549 + 2.8022587E+05 0.0002881 + 7.9482509E+04 0.0012130 + 2.5963783E+04 0.0043915 + 9.3814010E+03 0.0141254 + 3.6604912E+03 0.0406579 + 1.5182356E+03 0.1030038 + 6.6180099E+02 0.2173008 + 3.0058642E+02 0.3399575 + 1.4111137E+02 0.3108863 +As S + 2.5770871E+03 0.0070753 + 7.9807872E+02 0.0713836 + 3.0657575E+02 0.3428702 + 1.3227559E+02 0.7436140 +As S + 6.7448702E+01 1.0000000 +As S + 2.9209180E+01 1.0000000 +As S + 1.4156509E+01 1.0000000 +As S + 6.5561507E+00 1.0000000 +As S + 3.1392847E+00 1.0000000 +As S + 1.4294631E+00 1.0000000 +As S + 4.1103391E-01 1.0000000 +As S + 2.0032453E-01 1.0000000 +As S + 8.5669929E-02 1.0000000 +As P + 2.5198504E+04 0.0000548 + 5.9725601E+03 0.0004857 + 1.9419123E+03 0.0027908 + 7.4359381E+02 0.0122015 + 3.1563828E+02 0.0426663 + 1.4396879E+02 0.1187092 + 6.9068683E+01 0.2490941 + 3.4254306E+01 0.3606136 + 1.7371747E+01 0.2939224 + 8.7634556E+00 0.0978291 +As P + 2.2849025E+02 -0.0024900 + 8.6313555E+01 -0.0194825 + 3.6751366E+01 -0.0614951 + 8.5365149E+00 0.4725807 + 4.1935129E+00 1.0236065 +As P + 2.0464980E+00 1.0000000 +As P + 9.8000000E-01 1.0000000 +As P + 4.0534341E-01 1.0000000 +As P + 1.6655070E-01 1.0000000 +As P + 6.5981706E-02 1.0000000 +As D + 4.7932600E+02 0.0007172 + 1.4396065E+02 0.0064419 + 5.5548909E+01 0.0317765 + 2.3927581E+01 0.1027625 + 1.0988194E+01 0.2271095 + 5.1489356E+00 0.3347747 + 2.3836811E+00 0.3417599 +As D + 1.0688205E+00 1.0000000 +As D + 4.3305694E-01 1.0000000 +As D + 1.7000000E-01 1.0000000 +As F + 2.6400000E-01 1.0000000 +As F + 6.4400000E-01 1.0000000 +As G + 5.4650000E-01 1.0000000 +As S + 2.8556643E-02 1.0000000 +As P + 2.1993902E-02 1.0000000 +END + +basis "Se_ma-qzvp" SPHERICAL +Se S + 9.5204468E+06 0.0000063 + 1.4249841E+06 0.0000493 + 3.2412758E+05 0.0002592 + 9.1774877E+04 0.0010943 + 2.9932726E+04 0.0039706 + 1.0804618E+04 0.0128012 + 4.2140135E+03 0.0369804 + 1.7478117E+03 0.0944613 + 7.6212161E+02 0.2027471 + 3.4645604E+02 0.3287896 + 1.6311569E+02 0.3230025 +Se S + 2.6145153E+03 0.0079114 + 8.1868553E+02 0.0771877 + 3.1863399E+02 0.3567206 + 1.3904844E+02 0.7584675 +Se S + 7.8348735E+01 1.0000000 +Se S + 3.1704291E+01 1.0000000 +Se S + 1.5505859E+01 1.0000000 +Se S + 7.3227424E+00 1.0000000 +Se S + 3.4969484E+00 1.0000000 +Se S + 1.6121546E+00 1.0000000 +Se S + 4.9587159E-01 1.0000000 +Se S + 2.4092138E-01 1.0000000 +Se S + 1.0231739E-01 1.0000000 +Se P + 2.5360216E+04 0.0000605 + 5.9937897E+03 0.0005399 + 1.9430742E+03 0.0031130 + 7.4235316E+02 0.0135997 + 3.1462115E+02 0.0472990 + 1.4334748E+02 0.1298149 + 6.8673618E+01 0.2656998 + 3.4013554E+01 0.3672320 + 1.7198100E+01 0.2747836 + 8.5830330E+00 0.0792562 +Se P + 2.3658209E+02 -0.0012272 + 9.0576183E+01 -0.0092585 + 3.9086689E+01 -0.0284287 + 9.3084344E+00 0.2120110 + 4.6169923E+00 0.4711759 +Se P + 2.2653478E+00 1.0000000 +Se P + 1.0800000E+00 1.0000000 +Se P + 4.7939329E-01 1.0000000 +Se P + 1.9619984E-01 1.0000000 +Se P + 7.6256339E-02 1.0000000 +Se D + 5.3948700E+02 0.0006672 + 1.6213394E+02 0.0060399 + 6.2661796E+01 0.0302387 + 2.7077273E+01 0.0992679 + 1.2483004E+01 0.2235804 + 5.8864623E+00 0.3357468 + 2.7519131E+00 0.3455486 +Se D + 1.2500770E+00 1.0000000 +Se D + 5.1172842E-01 1.0000000 +Se D + 2.0000000E-01 1.0000000 +Se F + 2.8400000E-01 1.0000000 +Se F + 7.0970000E-01 1.0000000 +Se G + 5.7300000E-01 1.0000000 +Se S + 3.4105798E-02 1.0000000 +Se P + 2.5418780E-02 1.0000000 +END + +basis "Br_ma-qzvp" SPHERICAL +Br S + 1.0629044E+07 0.0000059 + 1.5919183E+06 0.0000461 + 3.6233398E+05 0.0002424 + 1.0264311E+05 0.0010231 + 3.3489847E+04 0.0037122 + 1.2091247E+04 0.0119781 + 4.7161909E+03 0.0346827 + 1.9561598E+03 0.0890683 + 8.5308596E+02 0.1933012 + 3.8796634E+02 0.3207114 + 1.8285157E+02 0.3299680 +Br S + 3.2404086E+03 0.0065905 + 1.0004632E+03 0.0684396 + 3.8337302E+02 0.3449548 + 1.6603930E+02 0.8231554 +Br S + 8.7919907E+01 1.0000000 +Br S + 3.5675840E+01 1.0000000 +Br S + 1.7543658E+01 1.0000000 +Br S + 8.4473660E+00 1.0000000 +Br S + 3.9666181E+00 1.0000000 +Br S + 1.8356816E+00 1.0000000 +Br S + 5.9084779E-01 1.0000000 +Br S + 2.8863218E-01 1.0000000 +Br S + 1.2153381E-01 1.0000000 +Br P + 2.6566477E+04 0.0000621 + 6.2905089E+03 0.0005513 + 2.0433178E+03 0.0031680 + 7.8167221E+02 0.0138166 + 3.3151079E+02 0.0480185 + 1.5109199E+02 0.1316202 + 7.2395278E+01 0.2686005 + 3.5869511E+01 0.3682739 + 1.8139906E+01 0.2710861 + 9.0466689E+00 0.0762153 +Br P + 2.5371822E+02 -0.0013729 + 9.7250818E+01 -0.0103938 + 4.2034898E+01 -0.0322042 + 9.9685674E+00 0.2422477 + 4.9395855E+00 0.5355787 +Br P + 2.4382845E+00 1.0000000 +Br P + 1.1800000E+00 1.0000000 +Br P + 5.1047565E-01 1.0000000 +Br P + 2.1215852E-01 1.0000000 +Br P + 8.3943605E-02 1.0000000 +Br D + 6.0144434E+02 0.0006278 + 1.8085719E+02 0.0057205 + 6.9986806E+01 0.0290025 + 3.0324710E+01 0.0964470 + 1.4027909E+01 0.2206583 + 6.6511702E+00 0.3365764 + 3.1354168E+00 0.3487204 +Br D + 1.4393592E+00 1.0000000 +Br D + 5.9350441E-01 1.0000000 +Br D + 2.3000000E-01 1.0000000 +Br F + 3.4070000E-01 1.0000000 +Br F + 8.2570000E-01 1.0000000 +Br G + 6.4910000E-01 1.0000000 +Br S + 4.0511268E-02 1.0000000 +Br P + 2.7981202E-02 1.0000000 +END + +basis "Kr_ma-qzvp" SPHERICAL +Kr S + 1.1713823E+07 0.0000057 + 1.7552534E+06 0.0000442 + 3.9971742E+05 0.0002323 + 1.1328579E+05 0.0009797 + 3.6977205E+04 0.0035538 + 1.3355037E+04 0.0114687 + 5.2109013E+03 0.0332416 + 2.1621137E+03 0.0856207 + 9.4329291E+02 0.1870877 + 4.2920724E+02 0.3149758 + 2.0240721E+02 0.3340619 +Kr S + 3.2604986E+03 0.0073092 + 1.0111070E+03 0.0740404 + 3.9244359E+02 0.3541496 + 1.7321702E+02 0.8018829 +Kr S + 9.6619988E+01 1.0000000 +Kr S + 3.8158285E+01 1.0000000 +Kr S + 1.8959518E+01 1.0000000 +Kr S + 9.2505996E+00 1.0000000 +Kr S + 4.3486518E+00 1.0000000 +Kr S + 2.0380324E+00 1.0000000 +Kr S + 6.9110153E-01 1.0000000 +Kr S + 3.3506065E-01 1.0000000 +Kr S + 1.4074441E-01 1.0000000 +Kr P + 2.8609336E+04 0.0000605 + 6.7731236E+03 0.0005379 + 2.1998011E+03 0.0030935 + 8.4150202E+02 0.0135143 + 3.5692110E+02 0.0470901 + 1.6271174E+02 0.1296037 + 7.8004265E+01 0.2660744 + 3.8682580E+01 0.3677585 + 1.9589159E+01 0.2740690 + 9.7990863E+00 0.0787734 +Kr P + 2.6137787E+02 -0.0016397 + 1.0009932E+02 -0.0120348 + 4.4012139E+01 -0.0348915 + 1.0854011E+01 0.2521265 + 5.4351930E+00 0.5740078 +Kr P + 2.7062806E+00 1.0000000 +Kr P + 1.3195633E+00 1.0000000 +Kr P + 5.8004456E-01 1.0000000 +Kr P + 2.4329976E-01 1.0000000 +Kr P + 9.6823725E-02 1.0000000 +Kr D + 6.6535057E+02 0.0005959 + 2.0017995E+02 0.0054594 + 7.7545086E+01 0.0279810 + 3.3677854E+01 0.0941192 + 1.5624928E+01 0.2182522 + 7.4427867E+00 0.3373997 + 3.5336074E+00 0.3514142 +Kr D + 1.6363725E+00 1.0000000 +Kr D + 6.7845685E-01 1.0000000 +Kr D + 2.7000000E-01 1.0000000 +Kr F + 4.1300000E-01 1.0000000 +Kr F + 9.5570000E-01 1.0000000 +Kr G + 7.3950000E-01 1.0000000 +Kr S + 4.6914804E-02 1.0000000 +Kr P + 3.2274575E-02 1.0000000 +END + +basis "Rb_ma-qzvp" SPHERICAL +Rb S + 7.4744618E+00 0.2699939 + 6.7296181E+00 -0.4262499 +Rb S + 2.7822883E+00 1.0000000 +Rb S + 5.3494545E-01 1.0000000 +Rb S + 2.2522959E-01 1.0000000 +Rb S + 5.0765580E-02 1.0000000 +Rb S + 2.6940282E-02 1.0000000 +Rb S + 1.3051395E-02 1.0000000 +Rb P + 5.9998961E+00 0.0545685 + 3.2040785E+00 -0.2644779 + 8.6991980E-01 0.5003351 + 4.4104170E-01 0.7524345 +Rb P + 2.2139898E-01 1.0000000 +Rb P + 1.0679040E-01 1.0000000 +Rb P + 3.3292659E-02 1.0000000 +Rb P + 1.2847004E-02 1.0000000 +Rb D + 4.6530655E+00 -0.0011653 + 4.4914034E-01 0.1558430 +Rb D + 1.0089577E-01 1.0000000 +Rb D + 2.7432281E-02 1.0000000 +Rb D + 9.5353626E-03 1.0000000 +Rb F + 8.5245000E-01 1.0000000 +Rb S + 4.3504652E-03 1.0000000 +Rb P + 4.2823346E-03 1.0000000 +END + +basis "Sr_ma-qzvp" SPHERICAL +Sr S + 1.1000000E+01 -0.2615703 + 9.9000000E+00 0.3644667 +Sr S + 2.8771178E+00 1.0000000 +Sr S + 6.3364988E-01 1.0000000 +Sr S + 2.8588740E-01 1.0000000 +Sr S + 6.1938541E-02 1.0000000 +Sr S + 3.1237519E-02 1.0000000 +Sr S + 1.6266139E-02 1.0000000 +Sr P + 7.6233500E+00 0.0715484 + 3.6643075E+00 -0.4423226 + 9.7809648E-01 0.5569078 + 7.7815253E-01 0.6343735 +Sr P + 4.0666317E-01 1.0000000 +Sr P + 1.8725456E-01 1.0000000 +Sr P + 5.6304594E-02 1.0000000 +Sr P + 2.1826702E-02 1.0000000 +Sr D + 4.3003648E+00 -0.0043568 + 8.4876552E-01 0.1317648 +Sr D + 2.9200562E-01 1.0000000 +Sr D + 9.4733991E-02 1.0000000 +Sr D + 3.0479894E-02 1.0000000 +Sr F + 9.9540000E-01 1.0000000 +Sr S + 5.4220464E-03 1.0000000 +Sr P + 7.2755672E-03 1.0000000 +END + +basis "Y_ma-qzvp" SPHERICAL +Y S + 1.2000000E+01 -0.2744587 + 1.0800000E+01 0.3799547 +Y S + 3.1007372E+00 1.0000000 +Y S + 7.4155428E-01 1.0000000 +Y S + 3.4176776E-01 1.0000000 +Y S + 7.9428797E-02 1.0000000 +Y S + 4.3308337E-02 1.0000000 +Y S + 2.1593225E-02 1.0000000 +Y P + 8.0336135E+00 0.0730417 + 4.0181723E+00 -0.4161044 + 1.1052106E+00 0.5545190 + 8.3219317E-01 0.6230720 +Y P + 4.4762677E-01 1.0000000 +Y P + 2.0523347E-01 1.0000000 +Y P + 5.5045562E-02 1.0000000 +Y P + 2.2603027E-02 1.0000000 +Y D + 1.3755105E+01 0.0023831 + 3.9629909E+00 -0.0250680 + 1.3427450E+00 0.2234899 + 6.2579248E-01 0.5523793 +Y D + 2.7632364E-01 1.0000000 +Y D + 1.1706988E-01 1.0000000 +Y D + 4.6601501E-02 1.0000000 +Y F + 7.6291000E-01 1.0000000 +Y F + 2.6515000E-01 1.0000000 +Y F + 9.2150000E-02 1.0000000 +Y G + 1.1149000E-01 1.0000000 +Y S + 7.1977416E-03 1.0000000 +Y P + 7.5343425E-03 1.0000000 +END + +basis "Zr_ma-qzvp" SPHERICAL +Zr S + 1.3000000E+01 0.3021905 + 1.1750000E+01 -0.4114506 +Zr S + 3.3679085E+00 1.0000000 +Zr S + 8.3813257E-01 1.0000000 +Zr S + 3.9094082E-01 1.0000000 +Zr S + 1.2165104E-01 1.0000000 +Zr S + 6.8995924E-02 1.0000000 +Zr S + 2.8131941E-02 1.0000000 +Zr P + 8.6639962E+00 0.0737740 + 4.4109566E+00 -0.4002275 + 1.2360134E+00 0.5494723 + 8.7445821E-01 0.6193772 +Zr P + 4.7713888E-01 1.0000000 +Zr P + 2.1764845E-01 1.0000000 +Zr P + 5.7837164E-02 1.0000000 +Zr P + 2.0242457E-02 1.0000000 +Zr D + 1.4106536E+01 0.0029286 + 5.0597472E+00 -0.0196801 + 1.4340490E+00 0.2476391 + 6.5933129E-01 0.5357274 +Zr D + 2.8894952E-01 1.0000000 +Zr D + 1.2160732E-01 1.0000000 +Zr D + 4.8470078E-02 1.0000000 +Zr F + 1.1417100E+00 1.0000000 +Zr F + 3.9261000E-01 1.0000000 +Zr F + 1.3501000E-01 1.0000000 +Zr G + 2.8989000E-01 1.0000000 +Zr S + 9.3773138E-03 1.0000000 +Zr P + 6.7474855E-03 1.0000000 +END + +basis "Nb_ma-qzvp" SPHERICAL +Nb S + 1.3500000E+01 -0.3241061 + 1.2200000E+01 0.4477333 +Nb S + 3.7169274E+00 1.0000000 +Nb S + 9.0652488E-01 1.0000000 +Nb S + 4.1577606E-01 1.0000000 +Nb S + 1.1042511E-01 1.0000000 +Nb S + 6.2821821E-02 1.0000000 +Nb S + 2.8016290E-02 1.0000000 +Nb P + 9.3098092E+00 0.0737055 + 4.8178683E+00 -0.3823446 + 1.3632838E+00 0.5498782 + 9.0647526E-01 0.6193104 +Nb P + 5.0089563E-01 1.0000000 +Nb P + 2.2793279E-01 1.0000000 +Nb P + 6.0000000E-02 1.0000000 +Nb P + 2.0600000E-02 1.0000000 +Nb D + 1.7364404E+01 0.0026414 + 5.3680386E+00 -0.0208064 + 1.6586089E+00 0.2455564 + 7.8121461E-01 0.5365150 +Nb D + 3.4874235E-01 1.0000000 +Nb D + 1.4844541E-01 1.0000000 +Nb D + 5.9334919E-02 1.0000000 +Nb F + 1.5360500E+00 1.0000000 +Nb F + 5.2270000E-01 1.0000000 +Nb F + 1.7787000E-01 1.0000000 +Nb G + 4.6829000E-01 1.0000000 +Nb S + 9.3387633E-03 1.0000000 +Nb P + 6.8666667E-03 1.0000000 +END + +basis "Mo_ma-qzvp" SPHERICAL +Mo S + 1.5000000E+01 0.0570829 + 1.3500000E+01 -0.6682480 + 1.2571764E+01 0.7552115 +Mo S + 4.1304342E+00 1.0000000 +Mo S + 9.6478113E-01 1.0000000 +Mo S + 4.3736649E-01 1.0000000 +Mo S + 1.1318606E-01 1.0000000 +Mo S + 5.7579424E-02 1.0000000 +Mo S + 2.7018151E-02 1.0000000 +Mo P + 9.1087343E+00 0.1019213 + 5.3495477E+00 -0.3846028 + 1.4870197E+00 0.5345713 + 9.0585474E-01 0.6172412 +Mo P + 5.0141240E-01 1.0000000 +Mo P + 2.3286318E-01 1.0000000 +Mo P + 6.2000000E-02 1.0000000 +Mo P + 2.1000000E-02 1.0000000 +Mo D + 1.7215377E+01 0.0030147 + 5.8496917E+00 -0.0289238 + 1.8232967E+00 0.2539864 + 8.6970233E-01 0.5272560 +Mo D + 3.9461698E-01 1.0000000 +Mo D + 1.7084141E-01 1.0000000 +Mo D + 6.9272820E-02 1.0000000 +Mo F + 1.9462500E+00 1.0000000 +Mo F + 6.5545000E-01 1.0000000 +Mo F + 2.2074000E-01 1.0000000 +Mo G + 6.4670000E-01 1.0000000 +Mo S + 9.0060505E-03 1.0000000 +Mo P + 7.0000000E-03 1.0000000 +END + +basis "Tc_ma-qzvp" SPHERICAL +Tc S + 1.5000000E+01 -0.3134922 + 1.3500000E+01 0.4479362 + 7.1022525E+00 0.0200518 +Tc S + 4.4415995E+00 1.0000000 +Tc S + 1.0660128E+00 1.0000000 +Tc S + 4.8568560E-01 1.0000000 +Tc S + 1.2654965E-01 1.0000000 +Tc S + 6.6997954E-02 1.0000000 +Tc S + 2.9822105E-02 1.0000000 +Tc P + 1.0298030E+01 0.0838672 + 5.7213793E+00 -0.3624696 + 1.6296064E+00 0.5364946 + 9.7528623E-01 0.6183721 +Tc P + 5.3997626E-01 1.0000000 +Tc P + 2.5172025E-01 1.0000000 +Tc P + 6.4000000E-02 1.0000000 +Tc P + 2.1500000E-02 1.0000000 +Tc D + 1.8617708E+01 0.0027057 + 5.8369804E+00 -0.0359686 + 2.0921979E+00 0.2133485 + 1.0148117E+00 0.4571397 +Tc D + 4.6154215E-01 1.0000000 +Tc D + 1.9795071E-01 1.0000000 +Tc D + 7.8619872E-02 1.0000000 +Tc F + 2.3724000E+00 1.0000000 +Tc F + 7.9080000E-01 1.0000000 +Tc F + 2.6360000E-01 1.0000000 +Tc G + 8.2510000E-01 1.0000000 +Tc S + 9.9407016E-03 1.0000000 +Tc P + 7.1666667E-03 1.0000000 +END + +basis "Ru_ma-qzvp" SPHERICAL +Ru S + 1.5000000E+01 0.4020571 + 1.3500000E+01 -0.5941717 + 7.2130869E+00 0.1254103 +Ru S + 4.5405901E+00 1.0000000 +Ru S + 1.1904974E+00 1.0000000 +Ru S + 5.4307532E-01 1.0000000 +Ru S + 1.3700563E-01 1.0000000 +Ru S + 7.3396375E-02 1.0000000 +Ru S + 3.1250715E-02 1.0000000 +Ru P + 1.1388100E+01 0.0558715 + 6.1591006E+00 -0.2580845 + 1.7320431E+00 0.4292427 + 1.0194857E+00 0.4331335 +Ru P + 5.8131419E-01 1.0000000 +Ru P + 2.7290530E-01 1.0000000 +Ru P + 6.6000000E-02 1.0000000 +Ru P + 2.2000000E-02 1.0000000 +Ru D + 1.8598248E+01 0.0031557 + 6.7883774E+00 -0.0345511 + 2.2470798E+00 0.2170857 + 1.0884195E+00 0.4283414 +Ru D + 4.9787893E-01 1.0000000 +Ru D + 2.1481968E-01 1.0000000 +Ru D + 8.5666751E-02 1.0000000 +Ru F + 2.8246600E+00 1.0000000 +Ru F + 9.4314000E-01 1.0000000 +Ru F + 3.1491000E-01 1.0000000 +Ru G + 1.0093000E+00 1.0000000 +Ru S + 1.0416905E-02 1.0000000 +Ru P + 7.3333333E-03 1.0000000 +END + +basis "Rh_ma-qzvp" SPHERICAL +Rh S + 1.5000000E+01 0.5025806 + 1.3500000E+01 -0.7643328 + 7.4051116E+00 0.3114529 +Rh S + 4.5131696E+00 1.0000000 +Rh S + 1.3235977E+00 1.0000000 +Rh S + 6.0954145E-01 1.0000000 +Rh S + 1.8907193E-01 1.0000000 +Rh S + 8.9080451E-02 1.0000000 +Rh S + 3.4131568E-02 1.0000000 +Rh P + 1.1839425E+01 0.0597874 + 6.6953653E+00 -0.2474345 + 1.8333616E+00 0.4298700 + 1.0267932E+00 0.4254731 +Rh P + 5.8071767E-01 1.0000000 +Rh P + 2.7907753E-01 1.0000000 +Rh P + 6.7108955E-02 1.0000000 +Rh P + 2.2101542E-02 1.0000000 +Rh D + 2.6341167E+01 0.0020623 + 7.8709463E+00 -0.0172393 + 2.5989971E+00 0.1728484 + 1.2613436E+00 0.3628210 +Rh D + 5.7578408E-01 1.0000000 +Rh D + 2.4725175E-01 1.0000000 +Rh D + 9.7531210E-02 1.0000000 +Rh F + 3.2739100E+00 1.0000000 +Rh F + 1.0949900E+00 1.0000000 +Rh F + 3.6623000E-01 1.0000000 +Rh G + 1.1935000E+00 1.0000000 +Rh S + 1.1377189E-02 1.0000000 +Rh P + 7.3671807E-03 1.0000000 +END + +basis "Pd_ma-qzvp" SPHERICAL +Pd S + 1.5262399E+01 0.4414573 + 1.3721983E+01 -0.7029301 + 4.8448286E+00 0.3609539 +Pd S + 8.7309327E+00 1.0000000 +Pd S + 1.4357564E+00 1.0000000 +Pd S + 6.6088434E-01 1.0000000 +Pd S + 2.0897213E-01 1.0000000 +Pd S + 9.1936736E-02 1.0000000 +Pd S + 3.4733480E-02 1.0000000 +Pd P + 1.2585237E+01 0.0600020 + 7.2058105E+00 -0.2402218 + 1.9558706E+00 0.4342494 + 1.0534419E+00 0.4208444 +Pd P + 5.9809390E-01 1.0000000 +Pd P + 3.0362411E-01 1.0000000 +Pd P + 8.8000000E-02 1.0000000 +Pd P + 3.0000000E-02 1.0000000 +Pd D + 2.8840986E+01 0.0021131 + 8.4584163E+00 -0.0179132 + 2.8648942E+00 0.1716551 + 1.3966489E+00 0.3614925 +Pd D + 6.3921677E-01 1.0000000 +Pd D + 2.7502320E-01 1.0000000 +Pd D + 1.0829940E-01 1.0000000 +Pd F + 3.7200000E+00 1.0000000 +Pd F + 1.2462900E+00 1.0000000 +Pd F + 4.1754000E-01 1.0000000 +Pd G + 1.3777000E+00 1.0000000 +Pd S + 1.1577827E-02 1.0000000 +Pd P + 1.0000000E-02 1.0000000 +END + +basis "Ag_ma-qzvp" SPHERICAL +Ag S + 2.5650898E+02 0.0007322 + 1.9000000E+01 -0.1470698 + 1.4129750E+01 0.4791488 + 9.4840600E+00 -0.2693080 +Ag S + 5.5812683E+00 1.0000000 +Ag S + 1.4763753E+00 1.0000000 +Ag S + 6.6184584E-01 1.0000000 +Ag S + 1.5382172E-01 1.0000000 +Ag S + 7.9534249E-02 1.0000000 +Ag S + 3.2408625E-02 1.0000000 +Ag P + 1.3350390E+01 0.0624792 + 7.7163302E+00 -0.2439869 + 2.0864535E+00 0.4543976 + 1.0577806E+00 0.4760749 +Ag P + 5.2564428E-01 1.0000000 +Ag P + 2.3694909E-01 1.0000000 +Ag P + 6.6457980E-02 1.0000000 +Ag P + 2.1864839E-02 1.0000000 +Ag D + 3.2147961E+01 0.0034565 + 9.0323725E+00 -0.0281353 + 3.1673541E+00 0.2699949 + 1.5519381E+00 0.5766677 +Ag D + 7.1310284E-01 1.0000000 +Ag D + 3.0749742E-01 1.0000000 +Ag D + 1.2094304E-01 1.0000000 +Ag F + 4.1631100E+00 1.0000000 +Ag F + 1.3971100E+00 1.0000000 +Ag F + 4.6886000E-01 1.0000000 +Ag G + 1.5619000E+00 1.0000000 +Ag S + 1.0802875E-02 1.0000000 +Ag P + 7.2882798E-03 1.0000000 +END + +basis "Cd_ma-qzvp" SPHERICAL +Cd S + 2.6930016E+02 0.0006269 + 1.8554269E+01 -0.4345662 + 1.6729943E+01 0.6604307 + 1.1768547E+01 -0.1179351 +Cd S + 6.1816604E+00 1.0000000 +Cd S + 1.5775744E+00 1.0000000 +Cd S + 7.1857981E-01 1.0000000 +Cd S + 1.6433138E-01 1.0000000 +Cd S + 7.6794159E-02 1.0000000 +Cd S + 3.4377200E-02 1.0000000 +Cd P + 1.4107678E+01 0.0703073 + 8.2750041E+00 -0.2647482 + 2.2507338E+00 0.4749485 + 1.1914970E+00 0.4632702 +Cd P + 6.6041258E-01 1.0000000 +Cd P + 3.3804404E-01 1.0000000 +Cd P + 9.6004038E-02 1.0000000 +Cd P + 3.3681030E-02 1.0000000 +Cd D + 3.5689193E+01 0.0044456 + 9.3407972E+00 -0.0391854 + 3.5922659E+00 0.3123597 + 1.7980677E+00 0.7116374 +Cd D + 8.4830058E-01 1.0000000 +Cd D + 3.7846493E-01 1.0000000 +Cd D + 1.5420102E-01 1.0000000 +Cd F + 4.7689900E+00 1.0000000 +Cd F + 1.5981300E+00 1.0000000 +Cd F + 5.3555000E-01 1.0000000 +Cd G + 1.7896000E+00 1.0000000 +Cd S + 1.1459067E-02 1.0000000 +Cd P + 1.1227010E-02 1.0000000 +END + +basis "In_ma-qzvp" SPHERICAL +In S + 8.9318400E+03 0.0000190 + 1.3522200E+03 0.0001310 + 3.0339300E+02 0.0004780 + 4.5122900E+01 0.0117080 + 2.8182200E+01 -0.0873300 + 1.7604800E+01 0.2595770 + 6.9405800E+00 -0.6284710 + 4.3337700E+00 -0.1587180 + 1.9868400E+00 0.6744040 +In S + 2.0245544E+01 0.0296503 + 1.1072298E+01 -0.1474537 + 2.4929239E+00 0.5323206 +In S + 1.0438672E+00 1.0000000 +In S + 5.3244484E-01 1.0000000 +In S + 2.1211307E-01 1.0000000 +In S + 9.5475197E-02 1.0000000 +In S + 4.2357645E-02 1.0000000 +In P + 1.2923300E+02 0.0002790 + 2.9628400E+01 -0.0061710 + 1.8521100E+01 0.0469120 + 8.2853600E+00 -0.2399040 + 2.4993900E+00 0.4298110 + 1.3221600E+00 0.4861010 + 6.8870700E-01 0.2220370 +In P + 1.3248633E+01 -0.0182030 + 3.0240161E+00 0.3147694 + 1.0805448E+00 0.7191965 +In P + 3.3353582E-01 1.0000000 +In P + 1.5403760E-01 1.0000000 +In P + 6.5770425E-02 1.0000000 +In P + 2.7642180E-02 1.0000000 +In D + 1.3181132E+02 0.0002228 + 3.7030876E+01 0.0019331 + 1.1378665E+01 -0.0178703 + 6.4488212E+00 0.0229534 + 3.4878752E+00 0.1753675 + 1.9912338E+00 0.2928883 + 1.1306610E+00 0.3101896 + 6.3074843E-01 0.2424765 +In D + 3.3856464E-01 1.0000000 +In D + 1.7026199E-01 1.0000000 +In D + 6.9200000E-02 1.0000000 +In F + 3.9210000E-01 1.0000000 +In F + 1.5600000E-01 1.0000000 +In F + 1.3983200E+00 1.0000000 +In F + 4.1949600E+00 1.0000000 +In G + 3.4190000E-01 1.0000000 +In S + 1.4119215E-02 1.0000000 +In P + 9.2140601E-03 1.0000000 +END + +basis "Sn_ma-qzvp" SPHERICAL +Sn S + 1.1606900E+04 0.0000290 + 1.7548000E+03 0.0002060 + 3.9717800E+02 0.0008070 + 9.0299000E+01 0.0024710 + 3.1489000E+01 -0.0400250 + 1.9668500E+01 0.1631520 + 7.0675900E+00 -0.5569830 + 4.4149000E+00 -0.1699320 + 2.1635600E+00 0.6510280 +Sn S + 2.0197961E+01 0.0223939 + 1.0880108E+01 -0.1433076 + 2.7745387E+00 0.5327853 +Sn S + 1.1440978E+00 1.0000000 +Sn S + 5.8550056E-01 1.0000000 +Sn S + 2.5317090E-01 1.0000000 +Sn S + 1.1599462E-01 1.0000000 +Sn S + 5.2233584E-02 1.0000000 +Sn P + 1.9549500E+02 0.0002580 + 1.8256300E+01 0.0443410 + 1.1409400E+01 -0.1091420 + 6.9056700E+00 -0.1386060 + 2.9820600E+00 0.3437430 + 1.6084300E+00 0.5182710 + 8.3176700E-01 0.2787060 +Sn P + 1.3304066E+01 -0.0206948 + 3.4193504E+00 0.3365459 + 1.2382900E+00 0.7139776 +Sn P + 3.9265300E-01 1.0000000 +Sn P + 1.9313060E-01 1.0000000 +Sn P + 8.6443519E-02 1.0000000 +Sn P + 3.7350685E-02 1.0000000 +Sn D + 1.4382134E+02 0.0002617 + 4.1039941E+01 0.0021562 + 1.1508999E+01 -0.0247713 + 8.4312613E+00 0.0290222 + 4.0180001E+00 0.1617134 + 2.3122022E+00 0.2921352 + 1.3168563E+00 0.3224104 + 7.3729127E-01 0.2462943 +Sn D + 4.0109473E-01 1.0000000 +Sn D + 2.0593355E-01 1.0000000 +Sn D + 8.6600000E-02 1.0000000 +Sn F + 4.3150000E-01 1.0000000 +Sn F + 1.7720000E-01 1.0000000 +Sn F + 1.5915400E+00 1.0000000 +Sn F + 4.7988894E+00 1.0000000 +Sn G + 3.7740000E-01 1.0000000 +Sn S + 1.7411195E-02 1.0000000 +Sn P + 1.2450228E-02 1.0000000 +END + +basis "Sb_ma-qzvp" SPHERICAL +Sb S + 1.2339317E+04 0.0000385 + 1.8547043E+03 0.0002770 + 4.1844442E+02 0.0011162 + 9.6965111E+01 0.0028828 + 2.8537960E+01 -0.0605564 + 1.7862907E+01 0.2798884 + 8.4541755E+00 -0.5474848 + 5.2813981E+00 -0.3033629 + 2.3194619E+00 0.6809328 +Sb S + 2.5336267E+01 0.0224144 + 1.2477043E+01 -0.1473781 + 3.0723143E+00 0.5327847 +Sb S + 1.2167512E+00 1.0000000 +Sb S + 6.0174775E-01 1.0000000 +Sb S + 2.8323936E-01 1.0000000 +Sb S + 1.3221766E-01 1.0000000 +Sb S + 6.0986719E-02 1.0000000 +Sb P + 1.6289300E+02 0.0003750 + 3.0399600E+01 -0.0047980 + 1.9000400E+01 0.0547310 + 9.3225600E+00 -0.2552840 + 3.0166800E+00 0.3453770 + 1.8621900E+00 0.4048330 + 1.1033100E+00 0.3259220 +Sb P + 1.2665326E+01 -0.0206948 + 3.3473443E+00 0.2687841 + 1.1722159E+00 0.7259052 +Sb P + 5.8886745E-01 1.0000000 +Sb P + 2.5014250E-01 1.0000000 +Sb P + 1.1120161E-01 1.0000000 +Sb P + 4.8206685E-02 1.0000000 +Sb D + 1.4261790E+02 0.0003469 + 4.0920334E+01 0.0027418 + 1.0854521E+01 -0.0338474 + 8.3926458E+00 0.0427540 + 4.1806878E+00 0.1654510 + 2.5346474E+00 0.2682198 + 1.5175456E+00 0.3148208 + 8.6799626E-01 0.2548591 +Sb D + 4.7323071E-01 1.0000000 +Sb D + 2.4111763E-01 1.0000000 +Sb D + 1.0080000E-01 1.0000000 +Sb F + 4.8490000E-01 1.0000000 +Sb F + 2.0490000E-01 1.0000000 +Sb F + 1.7880600E+00 1.0000000 +Sb F + 5.6265581E+00 1.0000000 +Sb G + 4.2340000E-01 1.0000000 +Sb S + 2.0328906E-02 1.0000000 +Sb P + 1.6068895E-02 1.0000000 +END + +basis "Te_ma-qzvp" SPHERICAL +Te S + 1.5746300E+04 0.0000540 + 2.3692500E+03 0.0003980 + 5.3586000E+02 0.0016620 + 1.4188500E+02 0.0036360 + 2.7819700E+01 -0.0584270 + 1.7387900E+01 0.3665200 + 1.0865600E+01 -0.3975890 + 6.5688500E+00 -0.5191750 + 2.4013900E+00 0.6876520 +Te S + 2.9383253E+01 0.0300798 + 1.5946408E+01 -0.1363163 + 3.6679903E+00 0.5346757 +Te S + 1.2865442E+00 1.0000000 +Te S + 6.3533595E-01 1.0000000 +Te S + 2.9807786E-01 1.0000000 +Te S + 1.4061249E-01 1.0000000 +Te S + 6.5660656E-02 1.0000000 +Te P + 7.5022200E+02 0.0000520 + 1.6396100E+02 0.0004100 + 1.6922700E+01 0.0833870 + 1.0575500E+01 -0.2682120 + 5.7046200E+00 -0.0229320 + 2.9802200E+00 0.4955480 + 1.5197000E+00 0.5145220 +Te P + 1.3925457E+01 -0.0213368 + 4.2323767E+00 0.2243396 + 1.4547631E+00 0.7319853 +Te P + 7.5528784E-01 1.0000000 +Te P + 3.1829451E-01 1.0000000 +Te P + 1.3721831E-01 1.0000000 +Te P + 5.7099171E-02 1.0000000 +Te D + 1.4630727E+02 0.0004382 + 4.2243859E+01 0.0033559 + 9.9155378E+00 -0.1115719 + 8.9949644E+00 0.1326957 + 4.1376628E+00 0.2157404 + 2.3659339E+00 0.3258368 + 1.3736142E+00 0.3068592 + 7.9846379E-01 0.1944524 +Te D + 4.5685175E-01 1.0000000 +Te D + 2.5022748E-01 1.0000000 +Te D + 1.1560000E-01 1.0000000 +Te F + 5.1840000E-01 1.0000000 +Te F + 2.1350000E-01 1.0000000 +Te F + 1.9347800E+00 1.0000000 +Te F + 5.8043400E+00 1.0000000 +Te G + 4.2940000E-01 1.0000000 +Te S + 2.1886885E-02 1.0000000 +Te P + 1.9033057E-02 1.0000000 +END + +basis "I_ma-qzvp" SPHERICAL +I S + 1.6788400E+04 0.0000410 + 2.5266400E+03 0.0003030 + 5.7198400E+02 0.0012470 + 1.5043400E+02 0.0026590 + 2.9540500E+01 -0.0531900 + 1.8457100E+01 0.3400960 + 1.1528600E+01 -0.3523550 + 7.0828900E+00 -0.5413850 + 2.5040500E+00 0.7157490 +I S + 2.5058618E+01 0.0408978 + 1.5621979E+01 -0.1426967 + 3.3536325E+00 0.5291632 +I S + 1.3540145E+00 1.0000000 +I S + 6.7430473E-01 1.0000000 +I S + 3.2727137E-01 1.0000000 +I S + 1.5749364E-01 1.0000000 +I S + 7.4377728E-02 1.0000000 +I P + 6.5627400E+02 0.0000910 + 1.4923200E+02 0.0006130 + 1.9015300E+01 0.0599230 + 1.0737800E+01 -0.2492580 + 6.4420800E+00 -0.0043750 + 3.0920300E+00 0.5139990 + 1.5787400E+00 0.5072130 +I P + 1.5660512E+01 -0.0221438 + 4.9250670E+00 0.2351806 + 1.6692320E+00 0.7315393 +I P + 7.7817898E-01 1.0000000 +I P + 3.5608844E-01 1.0000000 +I P + 1.5493243E-01 1.0000000 +I P + 6.4666212E-02 1.0000000 +I D + 3.1822408E+02 0.0001095 + 9.5810227E+01 0.0009192 + 3.5322295E+01 0.0047917 + 1.3107448E+01 -0.0162805 + 6.2949153E+00 0.0908896 + 3.6826101E+00 0.2748354 + 2.0858951E+00 0.3606790 + 1.1644342E+00 0.2838400 +I D + 6.3180613E-01 1.0000000 +I D + 3.2215085E-01 1.0000000 +I D + 1.3490000E-01 1.0000000 +I F + 5.8780000E-01 1.0000000 +I F + 2.5000000E-01 1.0000000 +I F + 2.1780000E+00 1.0000000 +I F + 6.4253614E+00 1.0000000 +I G + 4.7390000E-01 1.0000000 +I S + 2.4792576E-02 1.0000000 +I P + 2.1555404E-02 1.0000000 +END + +basis "Xe_ma-qzvp" SPHERICAL +Xe S + 1.8774300E+04 0.0000680 + 2.8248100E+03 0.0005010 + 6.4008800E+02 0.0020970 + 1.7261600E+02 0.0044930 + 2.9516900E+01 -0.0471510 + 1.8444800E+01 0.3740330 + 1.1523800E+01 -0.5128260 + 6.6189000E+00 -0.4786240 + 2.9955200E+00 0.5964710 +Xe S + 2.7052172E+01 0.1118961 + 2.0940622E+01 -0.2405542 + 6.0024591E+00 0.5145208 +Xe S + 1.6532587E+00 1.0000000 +Xe S + 8.7553889E-01 1.0000000 +Xe S + 4.1033617E-01 1.0000000 +Xe S + 1.9493586E-01 1.0000000 +Xe S + 9.0171093E-02 1.0000000 +Xe P + 6.1333100E+02 0.0001380 + 1.4171000E+02 0.0008530 + 2.0310600E+01 0.0550240 + 1.1033100E+01 -0.2529880 + 6.8951300E+00 0.0097460 + 3.2416600E+00 0.5267970 + 1.6653500E+00 0.5018320 +Xe P + 1.8388908E+01 -0.0245144 + 6.1139045E+00 0.2526567 + 1.8729816E+00 0.7293833 +Xe P + 8.2004666E-01 1.0000000 +Xe P + 3.9552648E-01 1.0000000 +Xe P + 1.7445510E-01 1.0000000 +Xe P + 7.3389993E-02 1.0000000 +Xe D + 3.1566107E+02 0.0001424 + 9.5553874E+01 0.0011708 + 3.5451236E+01 0.0058783 + 1.3153211E+01 -0.0167642 + 6.3847330E+00 0.1155842 + 3.6968166E+00 0.3037592 + 2.0976070E+00 0.3603773 + 1.1951247E+00 0.2481343 +Xe D + 6.8431725E-01 1.0000000 +Xe D + 3.7710480E-01 1.0000000 +Xe D + 1.6760000E-01 1.0000000 +Xe F + 6.6190000E-01 1.0000000 +Xe F + 2.9790000E-01 1.0000000 +Xe F + 2.4323000E+00 1.0000000 +Xe F + 7.2077392E+00 1.0000000 +Xe G + 5.2780000E-01 1.0000000 +Xe S + 3.0057031E-02 1.0000000 +Xe P + 2.4463331E-02 1.0000000 +END + +basis "Cs_ma-qzvp" SPHERICAL +Cs S + 5.8684830E+00 0.1290663 + 4.3741039E+00 -0.3438045 + 1.7951201E+00 0.6993735 +Cs S + 3.7816941E-01 1.0000000 +Cs S + 1.6624693E-01 1.0000000 +Cs S + 2.7763176E-02 1.0000000 +Cs S + 1.6113006E-02 1.0000000 +Cs S + 1.0996109E-02 1.0000000 +Cs P + 4.2749776E+00 0.0455953 + 1.9639316E+00 -0.2503113 + 4.7666322E-01 0.5566011 +Cs P + 2.1736719E-01 1.0000000 +Cs P + 9.7276294E-02 1.0000000 +Cs P + 2.6770518E-02 1.0000000 +Cs P + 1.0845412E-02 1.0000000 +Cs D + 2.0091044E+00 -0.0034453 + 3.5778351E-01 0.2268660 +Cs D + 1.1070568E-01 1.0000000 +Cs D + 3.3216215E-02 1.0000000 +Cs D + 1.1409381E-02 1.0000000 +Cs F + 5.8777000E-01 1.0000000 +Cs S + 3.6653696E-03 1.0000000 +Cs P + 3.6151374E-03 1.0000000 +END + +basis "Ba_ma-qzvp" SPHERICAL +Ba S + 5.7000000E+00 1.3292982 + 5.2043612E+00 -1.7367497 +Ba S + 2.1475437E+00 1.0000000 +Ba S + 4.1033661E-01 1.0000000 +Ba S + 1.8393533E-01 1.0000000 +Ba S + 7.2521217E-02 1.0000000 +Ba S + 3.4526335E-02 1.0000000 +Ba S + 1.6157892E-02 1.0000000 +Ba P + 5.6000000E+00 0.5138503 + 5.1104879E+00 -0.7052924 + 2.5006545E+00 0.4282233 + 5.1947995E-01 -0.5712598 +Ba P + 2.4536995E-01 1.0000000 +Ba P + 1.1256057E-01 1.0000000 +Ba P + 3.4917622E-02 1.0000000 +Ba P + 1.6320066E-02 1.0000000 +Ba D + 2.7000000E+00 0.1437207 + 2.3460741E+00 -0.1956535 + 3.9553543E-01 0.2996306 +Ba D + 1.2967936E-01 1.0000000 +Ba D + 4.0463067E-02 1.0000000 +Ba F + 6.5760000E-01 1.0000000 +Ba S + 5.3859640E-03 1.0000000 +Ba P + 5.4400219E-03 1.0000000 +END + +basis "La_ma-qzvp" SPHERICAL +La S + 2.6077272E+01 0.0023199 + 5.7127838E+00 -0.2978772 + 4.4057848E+00 0.7002272 +La S + 2.1315326E+00 1.0000000 +La S + 4.9385809E-01 1.0000000 +La S + 2.3595688E-01 1.0000000 +La S + 6.3593490E-02 1.0000000 +La S + 3.1545395E-02 1.0000000 +La S + 1.5777655E-02 1.0000000 +La P + 6.0000000E+00 -0.0113980 + 3.6808192E+00 0.1467504 + 2.3265462E+00 -0.3558182 + 6.4342630E-01 0.4583496 +La P + 3.3584282E-01 1.0000000 +La P + 1.6519052E-01 1.0000000 +La P + 5.6715972E-02 1.0000000 +La P + 2.2100825E-02 1.0000000 +La D + 1.2000000E+00 -0.3580348 + 1.0239524E+00 0.4048373 + 3.7508490E-01 0.3764964 +La D + 1.7161940E-01 1.0000000 +La D + 7.8780423E-02 1.0000000 +La D + 3.5000048E-02 1.0000000 +La F + 6.5580000E-01 1.0000000 +La F + 2.5683000E-01 1.0000000 +La F + 1.0058000E-01 1.0000000 +La G + 1.7907000E-01 1.0000000 +La S + 5.2592184E-03 1.0000000 +La P + 7.3669416E-03 1.0000000 +END + +basis "Ce_ma-qzvp" SPHERICAL +Ce S + 1.7184979E+05 0.0000014 + 2.5914633E+04 0.0000125 + 6.0522889E+03 0.0000469 + 1.6779296E+03 0.0002681 + 5.5823807E+02 0.0003455 + 1.6461473E+02 0.0023438 +Ce S + 3.5766725E+01 1.0000000 +Ce S + 2.4718526E+01 1.0000000 +Ce S + 1.2178336E+01 1.0000000 +Ce S + 2.9724445E+00 1.0000000 +Ce S + 1.5372971E+00 1.0000000 +Ce S + 6.6596907E-01 1.0000000 +Ce S + 3.0207586E-01 1.0000000 +Ce S + 7.5509807E-02 1.0000000 +Ce S + 3.9293302E-02 1.0000000 +Ce S + 1.6476593E-02 1.0000000 +Ce P + 3.7859600E+03 0.0000054 + 1.0370312E+03 0.0000661 + 3.6205106E+02 0.0001700 + 1.2643025E+02 0.0011842 + 3.1945337E+01 -0.0720851 + 2.7731995E+01 0.1455418 + 1.2868416E+01 -0.3439367 + 7.4424644E+00 0.8443283 + 3.7758149E+00 0.6048545 +Ce P + 2.0117640E+01 0.0872529 + 1.1746761E+01 -0.2754018 +Ce P + 7.4414519E+00 1.0000000 +Ce P + 1.9466560E+00 1.0000000 +Ce P + 8.9760942E-01 1.0000000 +Ce P + 4.3115880E-01 1.0000000 +Ce P + 1.9644893E-01 1.0000000 +Ce P + 6.7000000E-02 1.0000000 +Ce P + 3.0000000E-02 1.0000000 +Ce D + 5.8349490E+02 0.0000514 + 1.7265273E+02 0.0003414 + 8.1034652E+01 0.0012874 + 2.5794017E+01 0.0327032 + 1.9282414E+01 -0.0672584 + 5.8682533E+00 0.3181760 +Ce D + 2.9553123E+00 1.0000000 +Ce D + 1.4218777E+00 1.0000000 +Ce D + 5.9870682E-01 1.0000000 +Ce D + 2.2659352E-01 1.0000000 +Ce D + 7.7067181E-02 1.0000000 +Ce F + 1.4770956E+02 0.0022109 + 5.1341400E+01 0.0297350 + 2.2778149E+01 0.1338476 + 1.1017851E+01 0.2984431 + 5.6372338E+00 0.4984818 + 2.9619891E+00 0.6250440 +Ce F + 1.5059959E+00 1.0000000 +Ce F + 7.1613746E-01 1.0000000 +Ce F + 3.2658877E-01 1.0000000 +Ce F + 1.3555739E-01 1.0000000 +Ce G + 9.2034200E+00 0.0396300 + 1.7897200E+00 0.3860400 +Ce G + 3.7110000E-01 1.0000000 +Ce S + 5.4921976E-03 1.0000000 +Ce P + 1.0000000E-02 1.0000000 +END + +basis "Pr_ma-qzvp" SPHERICAL +Pr S + 1.7187836E+05 0.0000024 + 2.5919313E+04 0.0000210 + 6.0430464E+03 0.0000820 + 1.6863772E+03 0.0004336 + 5.5708179E+02 0.0006876 + 1.7326962E+02 0.0028193 +Pr S + 3.7508684E+01 1.0000000 +Pr S + 2.5608334E+01 1.0000000 +Pr S + 1.2761542E+01 1.0000000 +Pr S + 3.1513711E+00 1.0000000 +Pr S + 1.6380689E+00 1.0000000 +Pr S + 6.9424991E-01 1.0000000 +Pr S + 3.1393019E-01 1.0000000 +Pr S + 7.5158843E-02 1.0000000 +Pr S + 3.9097150E-02 1.0000000 +Pr S + 1.5986384E-02 1.0000000 +Pr P + 3.7862449E+03 0.0000099 + 1.0376260E+03 0.0000921 + 3.6155334E+02 0.0002968 + 1.2720648E+02 0.0016597 + 3.2715092E+01 -0.0502726 + 2.8054311E+01 0.1179135 + 1.3070424E+01 -0.3401196 + 7.4431255E+00 0.1209490 + 3.7849423E+00 0.6245294 +Pr P + 2.4161348E+01 0.0646035 + 1.1607939E+01 -0.2591926 + 7.6265006E+00 -0.0816956 +Pr P + 1.9449461E+00 1.0000000 +Pr P + 8.9713301E-01 1.0000000 +Pr P + 4.2876710E-01 1.0000000 +Pr P + 1.9620466E-01 1.0000000 +Pr P + 6.7000000E-02 1.0000000 +Pr P + 3.0000000E-02 1.0000000 +Pr D + 6.0497646E+02 0.0000576 + 1.7612719E+02 0.0006636 + 7.8533828E+01 0.0009695 + 4.1783873E+01 0.0071906 + 1.4529399E+01 -0.0435478 + 6.7887748E+00 0.2726414 +Pr D + 3.3674123E+00 1.0000000 +Pr D + 1.5954621E+00 1.0000000 +Pr D + 6.7274523E-01 1.0000000 +Pr D + 2.4808232E-01 1.0000000 +Pr D + 8.2279537E-02 1.0000000 +Pr F + 1.5760713E+02 0.0021597 + 5.8754841E+01 0.0233895 + 2.7220518E+01 0.1131226 + 1.3336410E+01 0.2780709 + 6.6891249E+00 0.5083973 + 3.3698769E+00 0.6755107 +Pr F + 1.6945270E+00 1.0000000 +Pr F + 8.3728687E-01 1.0000000 +Pr F + 3.9821524E-01 1.0000000 +Pr F + 1.7174854E-01 1.0000000 +Pr G + 1.0214060E+01 0.0490900 + 2.1188600E+00 0.4201000 +Pr G + 4.0953000E-01 1.0000000 +Pr S + 5.3287945E-03 1.0000000 +Pr P + 1.0000000E-02 1.0000000 +END + +basis "Nd_ma-qzvp" SPHERICAL +Nd S + 1.7186072E+05 0.0000046 + 2.5925918E+04 0.0000384 + 6.0160986E+03 0.0001636 + 1.7028785E+03 0.0007559 + 5.5581991E+02 0.0014405 + 1.8545671E+02 0.0038749 +Nd S + 4.0387765E+01 1.0000000 +Nd S + 2.6419475E+01 1.0000000 +Nd S + 1.3166099E+01 1.0000000 +Nd S + 3.4442717E+00 1.0000000 +Nd S + 1.8593114E+00 1.0000000 +Nd S + 7.3734049E-01 1.0000000 +Nd S + 3.3516603E-01 1.0000000 +Nd S + 7.6102074E-02 1.0000000 +Nd S + 3.7665453E-02 1.0000000 +Nd S + 1.5403095E-02 1.0000000 +Nd P + 3.7861487E+03 0.0000163 + 1.0394322E+03 0.0001333 + 3.6078475E+02 0.0004919 + 1.2805333E+02 0.0023662 + 3.3613552E+01 -0.0285862 + 2.8430204E+01 0.0887579 + 1.3207453E+01 -0.3316409 + 7.4494413E+00 0.1625642 + 3.7965194E+00 0.6305542 +Nd P + 2.7205212E+01 0.0516159 + 1.1989543E+01 -0.2325545 + 7.4580176E+00 -0.1014718 +Nd P + 1.9452689E+00 1.0000000 +Nd P + 8.9684659E-01 1.0000000 +Nd P + 4.2075595E-01 1.0000000 +Nd P + 1.8940145E-01 1.0000000 +Nd P + 6.7000000E-02 1.0000000 +Nd P + 3.0000000E-02 1.0000000 +Nd D + 5.9971962E+02 0.0000873 + 1.8649201E+02 0.0008162 + 7.8459243E+01 0.0016080 + 4.5079409E+01 0.0081295 + 1.2096127E+01 -0.0515053 + 7.2614876E+00 0.3013394 +Nd D + 3.5030250E+00 1.0000000 +Nd D + 1.6774414E+00 1.0000000 +Nd D + 7.4667541E-01 1.0000000 +Nd D + 2.3403896E-01 1.0000000 +Nd D + 7.7755688E-02 1.0000000 +Nd F + 1.5712918E+02 0.0026375 + 5.8663876E+01 0.0269481 + 2.7234219E+01 0.1294863 + 1.3305862E+01 0.3070074 + 6.7268800E+00 0.5306021 + 3.3797928E+00 0.6997793 +Nd F + 1.6770057E+00 1.0000000 +Nd F + 8.3613710E-01 1.0000000 +Nd F + 4.0537424E-01 1.0000000 +Nd F + 1.7130586E-01 1.0000000 +Nd G + 1.0762250E+01 0.0689800 + 2.2955700E+00 0.5259200 +Nd G + 4.3122000E-01 1.0000000 +Nd S + 5.1343649E-03 1.0000000 +Nd P + 1.0000000E-02 1.0000000 +END + +basis "Pm_ma-qzvp" SPHERICAL +Pm S + 1.7185715E+05 0.0000093 + 2.5926774E+04 0.0000725 + 6.0145503E+03 0.0003408 + 1.7042977E+03 0.0013939 + 5.5362270E+02 0.0031432 + 1.8636065E+02 0.0059539 +Pm S + 4.0979327E+01 1.0000000 +Pm S + 2.6943620E+01 1.0000000 +Pm S + 1.3920657E+01 1.0000000 +Pm S + 3.5125058E+00 1.0000000 +Pm S + 1.8577816E+00 1.0000000 +Pm S + 7.3977801E-01 1.0000000 +Pm S + 3.3486572E-01 1.0000000 +Pm S + 7.6278739E-02 1.0000000 +Pm S + 3.7612602E-02 1.0000000 +Pm S + 1.5384156E-02 1.0000000 +Pm P + 3.7858366E+03 0.0000188 + 1.0406230E+03 0.0000583 + 3.5972533E+02 0.0005320 + 1.2949743E+02 0.0010683 + 3.3998828E+01 0.0055300 + 2.8652863E+01 0.0151209 + 1.3632479E+01 -0.1458145 + 7.4715376E+00 0.1174878 + 3.8117016E+00 0.3699068 +Pm P + 2.7458309E+01 0.0532913 + 1.2656920E+01 -0.2283245 + 7.4770689E+00 -0.0714011 +Pm P + 1.9400892E+00 1.0000000 +Pm P + 8.9762577E-01 1.0000000 +Pm P + 4.1905960E-01 1.0000000 +Pm P + 1.8823218E-01 1.0000000 +Pm P + 6.7000000E-02 1.0000000 +Pm P + 3.0000000E-02 1.0000000 +Pm D + 5.9574009E+02 0.0001120 + 1.9309696E+02 0.0010970 + 8.0046899E+01 0.0031080 + 4.1801970E+01 0.0119025 + 9.2841222E+00 -0.0000483 + 6.5618796E+00 0.3531302 +Pm D + 3.1767952E+00 1.0000000 +Pm D + 1.4787694E+00 1.0000000 +Pm D + 5.9578037E-01 1.0000000 +Pm D + 2.2208073E-01 1.0000000 +Pm D + 7.5915004E-02 1.0000000 +Pm F + 1.5781345E+02 0.0031557 + 5.8276131E+01 0.0332493 + 2.7355506E+01 0.1435308 + 1.3394670E+01 0.3363199 + 6.7682756E+00 0.5541246 + 3.3641992E+00 0.7349262 +Pm F + 1.6780795E+00 1.0000000 +Pm F + 8.3825579E-01 1.0000000 +Pm F + 4.0765542E-01 1.0000000 +Pm F + 1.7542717E-01 1.0000000 +Pm G + 1.1272420E+01 0.0681200 + 2.4749400E+00 0.4574400 +Pm G + 4.5187000E-01 1.0000000 +Pm S + 5.1280522E-03 1.0000000 +Pm P + 1.0000000E-02 1.0000000 +END + +basis "Sm_ma-qzvp" SPHERICAL +Sm S + 1.7185623E+05 0.0000317 + 2.5929375E+04 0.0002447 + 6.0124448E+03 0.0011839 + 1.7066814E+03 0.0045810 + 5.5187956E+02 0.0113713 + 1.8730529E+02 0.0165139 +Sm S + 4.1322643E+01 1.0000000 +Sm S + 2.7203169E+01 1.0000000 +Sm S + 1.4476915E+01 1.0000000 +Sm S + 3.5984106E+00 1.0000000 +Sm S + 1.8529381E+00 1.0000000 +Sm S + 7.4432558E-01 1.0000000 +Sm S + 3.3461767E-01 1.0000000 +Sm S + 7.6305944E-02 1.0000000 +Sm S + 3.7600575E-02 1.0000000 +Sm S + 1.5383903E-02 1.0000000 +Sm P + 3.7865610E+03 0.0000401 + 1.0419553E+03 0.0001826 + 3.5924564E+02 0.0012149 + 1.3034275E+02 0.0031089 + 3.4579510E+01 0.0231342 + 2.8758372E+01 0.0246856 + 1.3753271E+01 -0.3084434 + 7.4845402E+00 0.2835952 + 3.7945569E+00 0.6478393 +Sm P + 2.9129412E+01 0.0533155 + 1.3169109E+01 -0.2436689 +Sm P + 8.0256579E+00 1.0000000 +Sm P + 1.9197648E+00 1.0000000 +Sm P + 8.9358122E-01 1.0000000 +Sm P + 4.1278930E-01 1.0000000 +Sm P + 1.8302723E-01 1.0000000 +Sm P + 6.7000000E-02 1.0000000 +Sm P + 3.0000000E-02 1.0000000 +Sm D + 5.9590046E+02 0.0001665 + 1.9402046E+02 0.0012801 + 8.2125868E+01 0.0051291 + 3.6941432E+01 0.0180769 + 9.3511641E+00 0.0805821 + 5.9914726E+00 0.3426979 +Sm D + 3.0847646E+00 1.0000000 +Sm D + 1.4757523E+00 1.0000000 +Sm D + 6.1945198E-01 1.0000000 +Sm D + 2.2050238E-01 1.0000000 +Sm D + 7.5903176E-02 1.0000000 +Sm F + 1.5813348E+02 0.0033625 + 5.8144649E+01 0.0343324 + 2.7363077E+01 0.1420438 + 1.3558383E+01 0.3180666 + 6.7214526E+00 0.5343573 + 3.3444430E+00 0.6255074 +Sm F + 1.6835555E+00 1.0000000 +Sm F + 8.3986806E-01 1.0000000 +Sm F + 4.0452337E-01 1.0000000 +Sm F + 1.7520269E-01 1.0000000 +Sm G + 1.1581390E+01 0.0839600 + 2.5856800E+00 0.4986900 +Sm G + 4.6377000E-01 1.0000000 +Sm S + 5.1279675E-03 1.0000000 +Sm P + 1.0000000E-02 1.0000000 +END + +basis "Eu_ma-qzvp" SPHERICAL +Eu S + 1.7170353E+05 0.0000318 + 2.5966106E+04 0.0002457 + 5.9302498E+03 0.0012146 + 1.7195689E+03 0.0043401 + 5.6500399E+02 0.0109605 + 1.9129177E+02 0.0151518 +Eu S + 4.3504036E+01 1.0000000 +Eu S + 2.9057543E+01 1.0000000 +Eu S + 1.5074759E+01 1.0000000 +Eu S + 3.7902973E+00 1.0000000 +Eu S + 1.9535100E+00 1.0000000 +Eu S + 7.7115623E-01 1.0000000 +Eu S + 3.4486410E-01 1.0000000 +Eu S + 7.7328980E-02 1.0000000 +Eu S + 3.7255496E-02 1.0000000 +Eu S + 1.5015258E-02 1.0000000 +Eu P + 3.7857622E+03 0.0000477 + 1.0432239E+03 0.0003331 + 3.5966994E+02 0.0014372 + 1.3023690E+02 0.0054768 + 3.4669966E+01 0.0231508 + 2.8890692E+01 0.0246155 + 1.3798615E+01 -0.3081876 + 7.5409236E+00 0.2868841 + 3.7688038E+00 0.6486775 +Eu P + 2.8234618E+01 0.0517633 + 1.2907975E+01 -0.2359943 + 7.5328604E+00 -0.0302380 +Eu P + 1.8972535E+00 1.0000000 +Eu P + 8.8152066E-01 1.0000000 +Eu P + 4.0987847E-01 1.0000000 +Eu P + 1.8076994E-01 1.0000000 +Eu P + 6.7000000E-02 1.0000000 +Eu P + 3.0000000E-02 1.0000000 +Eu D + 5.9947432E+02 0.0001942 + 2.0226997E+02 0.0014646 + 8.0126285E+01 0.0069580 + 3.5424187E+01 0.0213604 + 9.4853008E+00 0.1164010 + 5.9107203E+00 0.3400056 +Eu D + 3.1499951E+00 1.0000000 +Eu D + 1.5208282E+00 1.0000000 +Eu D + 6.1240288E-01 1.0000000 +Eu D + 2.2658169E-01 1.0000000 +Eu D + 7.6230866E-02 1.0000000 +Eu F + 1.5874702E+02 0.0038075 + 5.8145753E+01 0.0384565 + 2.7246908E+01 0.1561775 + 1.3541561E+01 0.3359948 + 6.7176078E+00 0.5540554 + 3.3193943E+00 0.6250802 +Eu F + 1.6790647E+00 1.0000000 +Eu F + 8.4528081E-01 1.0000000 +Eu F + 4.0624152E-01 1.0000000 +Eu F + 1.7675897E-01 1.0000000 +Eu G + 1.1831450E+01 0.1255800 + 2.6806700E+00 0.6670900 +Eu G + 4.7516000E-01 1.0000000 +Eu S + 5.0050859E-03 1.0000000 +Eu P + 1.0000000E-02 1.0000000 +END + +basis "Gd_ma-qzvp" SPHERICAL +Gd S + 1.7171283E+05 0.0000448 + 2.5910933E+04 0.0003422 + 5.9590333E+03 0.0016885 + 1.7035981E+03 0.0061585 + 5.6154309E+02 0.0144805 + 1.9642318E+02 0.0193509 +Gd S + 4.4755001E+01 1.0000000 +Gd S + 3.0153000E+01 1.0000000 +Gd S + 1.6005583E+01 1.0000000 +Gd S + 3.9024194E+00 1.0000000 +Gd S + 1.9662801E+00 1.0000000 +Gd S + 7.8491334E-01 1.0000000 +Gd S + 3.5063177E-01 1.0000000 +Gd S + 7.7533598E-02 1.0000000 +Gd S + 3.7070769E-02 1.0000000 +Gd S + 1.4978912E-02 1.0000000 +Gd P + 3.7866467E+03 0.0000692 + 1.0392658E+03 0.0004096 + 3.6763139E+02 0.0019731 + 1.2946600E+02 0.0070526 + 3.5570767E+01 0.0340641 + 2.8900601E+01 0.0090916 + 1.3808878E+01 -0.2979481 + 7.5624573E+00 0.3175583 + 3.7494832E+00 0.6503358 +Gd P + 2.7781089E+01 0.0466049 + 1.2485307E+01 -0.2477311 + 7.7172814E+00 0.0004104 +Gd P + 1.8517115E+00 1.0000000 +Gd P + 8.8099920E-01 1.0000000 +Gd P + 4.0652675E-01 1.0000000 +Gd P + 1.7650916E-01 1.0000000 +Gd P + 6.7000000E-02 1.0000000 +Gd P + 3.0000000E-02 1.0000000 +Gd D + 6.2877695E+02 0.0002486 + 2.0462686E+02 0.0018277 + 8.3313078E+01 0.0086601 + 3.5555436E+01 0.0291112 + 1.2005237E+01 0.0791498 + 6.4446292E+00 0.3762154 +Gd D + 3.2608662E+00 1.0000000 +Gd D + 1.5660274E+00 1.0000000 +Gd D + 6.4470122E-01 1.0000000 +Gd D + 2.4004895E-01 1.0000000 +Gd D + 8.1180081E-02 1.0000000 +Gd F + 1.6388244E+02 0.0039944 + 5.9712183E+01 0.0407089 + 2.7508193E+01 0.1731025 + 1.3135306E+01 0.3791166 + 6.2931657E+00 0.5947470 + 2.9274575E+00 0.6750922 +Gd F + 1.3500175E+00 1.0000000 +Gd F + 1.0666331E+00 1.0000000 +Gd F + 5.2205989E-01 1.0000000 +Gd F + 2.0832599E-01 1.0000000 +Gd G + 1.2060950E+01 0.1212500 + 2.7404500E+00 0.6091800 +Gd G + 4.7570000E-01 1.0000000 +Gd S + 4.9929706E-03 1.0000000 +Gd P + 1.0000000E-02 1.0000000 +END + +basis "Tb_ma-qzvp" SPHERICAL +Tb S + 5.8648153E+05 0.0000115 + 8.2154793E+04 0.0000974 + 1.7791431E+04 0.0005370 + 4.8705823E+03 0.0022171 + 1.5466979E+03 0.0072242 + 5.4075588E+02 0.0160683 + 1.9464410E+02 0.0195346 +Tb S + 4.7034542E+01 1.0000000 +Tb S + 2.9928204E+01 1.0000000 +Tb S + 1.6064893E+01 1.0000000 +Tb S + 3.9821074E+00 1.0000000 +Tb S + 2.0435734E+00 1.0000000 +Tb S + 7.6465123E-01 1.0000000 +Tb S + 3.3943959E-01 1.0000000 +Tb S + 7.0076672E-02 1.0000000 +Tb S + 2.7881017E-02 1.0000000 +Tb S + 1.1248635E-02 1.0000000 +Tb P + 3.9940288E+03 0.0000863 + 9.4280308E+02 0.0006349 + 2.9998396E+02 0.0035026 + 1.0894102E+02 0.0076791 + 3.5988395E+01 0.0506439 + 2.3517283E+01 -0.0383637 + 1.3796557E+01 -0.2382001 + 7.0119490E+00 0.3855847 + 3.7850637E+00 0.5610699 +Tb P + 2.3550241E+01 0.0431239 + 1.4227629E+01 -0.1334554 + 6.8489629E+00 -0.0197760 +Tb P + 1.9830251E+00 1.0000000 +Tb P + 9.4093419E-01 1.0000000 +Tb P + 4.4672879E-01 1.0000000 +Tb P + 2.0396176E-01 1.0000000 +Tb P + 6.6189403E-02 1.0000000 +Tb P + 2.9895159E-02 1.0000000 +Tb D + 6.3825387E+02 0.0003077 + 2.0551231E+02 0.0025447 + 7.8755918E+01 0.0130703 + 3.3270245E+01 0.0401396 + 1.2418362E+01 0.0988895 + 6.4012859E+00 0.3828335 +Tb D + 3.2309278E+00 1.0000000 +Tb D + 1.5394508E+00 1.0000000 +Tb D + 6.1586444E-01 1.0000000 +Tb D + 2.2355557E-01 1.0000000 +Tb D + 7.4250696E-02 1.0000000 +Tb F + 1.6609708E+02 0.0041773 + 5.9992886E+01 0.0416458 + 2.7843449E+01 0.1709820 + 1.3056815E+01 0.3855272 + 5.9654170E+00 0.5911859 + 2.7284727E+00 0.5813952 +Tb F + 1.4685579E+00 1.0000000 +Tb F + 1.2275472E+00 1.0000000 +Tb F + 5.5826647E-01 1.0000000 +Tb F + 2.2319457E-01 1.0000000 +Tb G + 1.2266280E+01 0.1405600 + 2.7970700E+00 0.6561800 +Tb G + 4.7763000E-01 1.0000000 +Tb S + 3.7495450E-03 1.0000000 +Tb P + 9.9650532E-03 1.0000000 +END + +basis "Dy_ma-qzvp" SPHERICAL +Dy S + 5.6410159E+05 0.0000128 + 8.1740160E+04 0.0001025 + 1.7796409E+04 0.0005648 + 4.8303513E+03 0.0023685 + 1.5369580E+03 0.0075146 + 5.4660270E+02 0.0156997 + 2.0107062E+02 0.0191115 +Dy S + 4.8588603E+01 1.0000000 +Dy S + 3.0637696E+01 1.0000000 +Dy S + 1.7522082E+01 1.0000000 +Dy S + 4.1220714E+00 1.0000000 +Dy S + 2.0752533E+00 1.0000000 +Dy S + 7.8789852E-01 1.0000000 +Dy S + 3.4971258E-01 1.0000000 +Dy S + 7.0602319E-02 1.0000000 +Dy S + 2.7638680E-02 1.0000000 +Dy S + 1.1240250E-02 1.0000000 +Dy P + 3.8724932E+03 0.0001231 + 1.0488974E+03 0.0008004 + 3.5556120E+02 0.0037755 + 1.2685588E+02 0.0128678 + 3.5099769E+01 0.0804238 + 2.7830527E+01 -0.0515345 + 1.3928523E+01 -0.2519298 + 7.5753729E+00 0.3888453 + 3.7736577E+00 0.6255956 +Dy P + 2.6255488E+01 0.0298001 + 1.3189133E+01 -0.1442439 + 7.6090230E+00 -0.0172111 +Dy P + 1.8405898E+00 1.0000000 +Dy P + 8.8022891E-01 1.0000000 +Dy P + 4.0703736E-01 1.0000000 +Dy P + 1.8070741E-01 1.0000000 +Dy P + 6.7000000E-02 1.0000000 +Dy P + 3.0000000E-02 1.0000000 +Dy D + 6.3121745E+02 0.0004043 + 2.0549028E+02 0.0030526 + 8.1288916E+01 0.0152168 + 3.3814328E+01 0.0494323 + 1.2586718E+01 0.1233579 + 6.3687515E+00 0.4010248 +Dy D + 3.2410124E+00 1.0000000 +Dy D + 1.5734143E+00 1.0000000 +Dy D + 6.4968401E-01 1.0000000 +Dy D + 2.3409852E-01 1.0000000 +Dy D + 7.6151386E-02 1.0000000 +Dy F + 1.6458776E+02 0.0050367 + 5.9978085E+01 0.0507467 + 2.7341537E+01 0.2022470 + 1.2987758E+01 0.3997560 + 6.3011042E+00 0.5647756 + 2.9981283E+00 0.5999959 +Dy F + 1.4306913E+00 1.0000000 +Dy F + 1.0797798E+00 1.0000000 +Dy F + 5.4949726E-01 1.0000000 +Dy F + 2.0907130E-01 1.0000000 +Dy G + 1.2470860E+01 0.1664200 + 2.8569100E+00 0.7199900 +Dy G + 4.7823000E-01 1.0000000 +Dy S + 3.7467501E-03 1.0000000 +Dy P + 1.0000000E-02 1.0000000 +END + +basis "Ho_ma-qzvp" SPHERICAL +Ho S + 1.0491786E+05 0.0000620 + 1.7869859E+04 0.0003865 + 4.7453699E+03 0.0015172 + 1.5615785E+03 0.0045321 + 5.6817880E+02 0.0094390 + 2.0373409E+02 0.0121775 +Ho S + 5.2251301E+01 1.0000000 +Ho S + 3.6372433E+01 1.0000000 +Ho S + 1.7855622E+01 1.0000000 +Ho S + 4.5035635E+00 1.0000000 +Ho S + 2.2774513E+00 1.0000000 +Ho S + 8.6774292E-01 1.0000000 +Ho S + 3.8141285E-01 1.0000000 +Ho S + 7.3809018E-02 1.0000000 +Ho S + 3.1649169E-02 1.0000000 +Ho S + 1.1221790E-02 1.0000000 +Ho P + 4.6454780E+03 0.0001283 + 1.0369479E+03 0.0011846 + 3.2170950E+02 0.0057593 + 1.1553504E+02 0.0169048 + 3.3359559E+01 0.1059102 + 2.6338474E+01 -0.0871625 + 1.4066482E+01 -0.2140055 + 7.4828368E+00 0.3964330 + 3.8189153E+00 0.5973016 +Ho P + 2.3502551E+01 0.0561782 + 1.3507757E+01 -0.2266730 + 7.5827318E+00 -0.0006793 +Ho P + 1.9008948E+00 1.0000000 +Ho P + 9.0696971E-01 1.0000000 +Ho P + 4.2202894E-01 1.0000000 +Ho P + 1.8617268E-01 1.0000000 +Ho P + 6.7000000E-02 1.0000000 +Ho P + 3.0000000E-02 1.0000000 +Ho D + 6.5725995E+02 0.0004737 + 2.0569758E+02 0.0040040 + 7.9184712E+01 0.0199804 + 3.3165675E+01 0.0603624 + 1.3137376E+01 0.1337648 + 6.4258774E+00 0.4094119 +Ho D + 3.1984200E+00 1.0000000 +Ho D + 1.5137588E+00 1.0000000 +Ho D + 6.0206866E-01 1.0000000 +Ho D + 2.1786474E-01 1.0000000 +Ho D + 7.2402554E-02 1.0000000 +Ho F + 1.7923348E+02 0.0046759 + 6.4496263E+01 0.0474821 + 2.9559712E+01 0.1937824 + 1.4176264E+01 0.3843593 + 6.9432245E+00 0.5454466 + 3.3620346E+00 0.5721175 +Ho F + 1.6679511E+00 1.0000000 +Ho F + 9.3687207E-01 1.0000000 +Ho F + 5.2374029E-01 1.0000000 +Ho F + 2.2152242E-01 1.0000000 +Ho G + 1.3123980E+01 0.1869100 + 3.0334900E+00 0.7813900 +Ho G + 4.9854000E-01 1.0000000 +Ho S + 3.7405966E-03 1.0000000 +Ho P + 1.0000000E-02 1.0000000 +END + +basis "Er_ma-qzvp" SPHERICAL +Er S + 1.0531148E+05 0.0000508 + 1.7892162E+04 0.0003239 + 4.7461385E+03 0.0012258 + 1.5601148E+03 0.0038098 + 5.6748520E+02 0.0072126 + 2.0466274E+02 0.0099139 +Er S + 5.3398004E+01 1.0000000 +Er S + 3.7837935E+01 1.0000000 +Er S + 1.9016100E+01 1.0000000 +Er S + 4.6055126E+00 1.0000000 +Er S + 2.2821389E+00 1.0000000 +Er S + 8.8137282E-01 1.0000000 +Er S + 3.8360370E-01 1.0000000 +Er S + 7.5421243E-02 1.0000000 +Er S + 3.1687361E-02 1.0000000 +Er S + 1.1214852E-02 1.0000000 +Er P + 4.2161936E+03 0.0001664 + 1.0134275E+03 0.0013692 + 3.1932805E+02 0.0066467 + 1.1527699E+02 0.0186033 + 3.3036519E+01 0.1272244 + 2.5662131E+01 -0.1302484 + 1.4270399E+01 -0.1747568 + 7.3934196E+00 0.4320580 + 3.8100378E+00 0.5714491 +Er P + 2.3304447E+01 0.0610490 + 1.4267839E+01 -0.2241153 + 7.3382102E+00 0.0060201 +Er P + 1.9166139E+00 1.0000000 +Er P + 9.1782028E-01 1.0000000 +Er P + 4.3670592E-01 1.0000000 +Er P + 2.0103350E-01 1.0000000 +Er P + 6.7000000E-02 1.0000000 +Er P + 3.0000000E-02 1.0000000 +Er D + 6.7376012E+02 0.0006217 + 2.0271786E+02 0.0056347 + 7.7600558E+01 0.0273115 + 3.2777922E+01 0.0789639 + 1.3708395E+01 0.1520578 + 6.4239980E+00 0.4101218 +Er D + 3.1483219E+00 1.0000000 +Er D + 1.4658129E+00 1.0000000 +Er D + 5.7293726E-01 1.0000000 +Er D + 2.0506146E-01 1.0000000 +Er D + 6.7921211E-02 1.0000000 +Er F + 1.8114969E+02 0.0046962 + 6.5854546E+01 0.0458981 + 2.9988061E+01 0.1993313 + 1.4484298E+01 0.4099909 + 7.0491521E+00 0.5682852 + 3.4582103E+00 0.5748792 +Er F + 1.7109183E+00 1.0000000 +Er F + 9.1863194E-01 1.0000000 +Er F + 5.1356683E-01 1.0000000 +Er F + 2.2574603E-01 1.0000000 +Er G + 1.3283810E+01 0.2025100 + 3.1091200E+00 0.7843500 +Er G + 5.0184000E-01 1.0000000 +Er S + 3.7382838E-03 1.0000000 +Er P + 1.0000000E-02 1.0000000 +END + +basis "Tm_ma-qzvp" SPHERICAL +Tm S + 1.1392744E+05 0.0000423 + 1.8577537E+04 0.0002777 + 4.8209364E+03 0.0011457 + 1.5259232E+03 0.0034722 + 5.7320294E+02 0.0059174 + 2.0417710E+02 0.0093595 +Tm S + 5.3874710E+01 1.0000000 +Tm S + 4.2934366E+01 1.0000000 +Tm S + 1.9236295E+01 1.0000000 +Tm S + 4.9095892E+00 1.0000000 +Tm S + 2.4860146E+00 1.0000000 +Tm S + 9.3420679E-01 1.0000000 +Tm S + 4.0788003E-01 1.0000000 +Tm S + 7.6690271E-02 1.0000000 +Tm S + 3.2501093E-02 1.0000000 +Tm S + 1.1213691E-02 1.0000000 +Tm P + 4.1416543E+03 0.0002337 + 9.7809945E+02 0.0019445 + 3.1258280E+02 0.0088988 + 1.1440915E+02 0.0242670 + 3.4794039E+01 0.1150306 + 2.6071742E+01 -0.1068954 + 1.4413055E+01 -0.1631749 + 7.4663515E+00 0.4405552 + 3.8267544E+00 0.5622081 +Tm P + 2.1368410E+01 0.0701425 + 1.4252479E+01 -0.2268666 + 7.0784576E+00 0.0344356 +Tm P + 1.9423230E+00 1.0000000 +Tm P + 9.1131305E-01 1.0000000 +Tm P + 4.4390320E-01 1.0000000 +Tm P + 2.0815931E-01 1.0000000 +Tm P + 6.7000000E-02 1.0000000 +Tm P + 3.0000000E-02 1.0000000 +Tm D + 6.5059721E+02 0.0007714 + 1.9829220E+02 0.0066886 + 7.6805867E+01 0.0310498 + 3.2760311E+01 0.0862152 + 1.3765162E+01 0.1642786 + 6.4442616E+00 0.4168788 +Tm D + 3.1381999E+00 1.0000000 +Tm D + 1.4480366E+00 1.0000000 +Tm D + 5.5667726E-01 1.0000000 +Tm D + 1.9497537E-01 1.0000000 +Tm D + 6.3248756E-02 1.0000000 +Tm F + 2.3091395E+02 0.0030321 + 8.3942717E+01 0.0317987 + 3.8138838E+01 0.1544736 + 1.9139885E+01 0.3467321 + 9.5469108E+00 0.5429807 + 4.6864052E+00 0.6301174 +Tm F + 2.2724382E+00 1.0000000 +Tm F + 1.0563341E+00 1.0000000 +Tm F + 4.7103907E-01 1.0000000 +Tm F + 2.0443307E-01 1.0000000 +Tm G + 1.3578740E+01 0.2282100 + 3.1908200E+00 0.8119400 +Tm G + 5.0661000E-01 1.0000000 +Tm S + 3.7378970E-03 1.0000000 +Tm P + 1.0000000E-02 1.0000000 +END + +basis "Yb_ma-qzvp" SPHERICAL +Yb S + 1.7241435E+05 0.0000226 + 3.4210526E+04 0.0001156 + 9.1107827E+03 0.0005465 + 2.4558289E+03 0.0024727 + 6.7435141E+02 0.0071512 + 1.5133047E+02 0.0171356 +Yb S + 6.3554646E+01 1.0000000 +Yb S + 4.5199135E+01 1.0000000 +Yb S + 1.9546863E+01 1.0000000 +Yb S + 5.1258182E+00 1.0000000 +Yb S + 2.5993029E+00 1.0000000 +Yb S + 9.6619696E-01 1.0000000 +Yb S + 4.2215609E-01 1.0000000 +Yb S + 8.9000996E-02 1.0000000 +Yb S + 4.8557313E-02 1.0000000 +Yb S + 2.2443384E-02 1.0000000 +Yb P + 4.7131834E+03 0.0002277 + 1.0920868E+03 0.0019159 + 3.4976621E+02 0.0089430 + 1.2902676E+02 0.0248381 + 4.3220987E+01 0.0672901 + 2.7836719E+01 -0.0225226 + 1.5188685E+01 -0.2160522 + 8.5547664E+00 0.3923727 + 4.2977921E+00 0.5930203 +Yb P + 1.3588862E+01 -0.3767991 + 5.6814166E+00 0.1266913 +Yb P + 2.9965608E+01 1.0000000 +Yb P + 2.1229067E+00 1.0000000 +Yb P + 1.0429078E+00 1.0000000 +Yb P + 5.0362846E-01 1.0000000 +Yb P + 2.3364226E-01 1.0000000 +Yb P + 6.7000000E-02 1.0000000 +Yb P + 3.0000000E-02 1.0000000 +Yb D + 6.8345269E+02 0.0008842 + 2.1006618E+02 0.0075333 + 8.2670179E+01 0.0342877 + 3.6089010E+01 0.0935115 + 1.6176547E+01 0.1598369 + 7.1671012E+00 0.3745137 +Yb D + 3.4916765E+00 1.0000000 +Yb D + 1.6184228E+00 1.0000000 +Yb D + 6.2507534E-01 1.0000000 +Yb D + 2.2008598E-01 1.0000000 +Yb D + 7.1286178E-02 1.0000000 +Yb F + 2.5376568E+02 0.0025236 + 8.8431757E+01 0.0284389 + 3.8865809E+01 0.1522939 + 1.8951789E+01 0.3702355 + 9.1759919E+00 0.5671302 + 4.3805624E+00 0.6249931 +Yb F + 2.0564067E+00 1.0000000 +Yb F + 9.4057280E-01 1.0000000 +Yb F + 4.3056116E-01 1.0000000 +Yb F + 1.9801225E-01 1.0000000 +Yb G + 1.3839970E+01 0.2382900 + 3.2969700E+00 0.7742800 +Yb G + 5.1326000E-01 1.0000000 +Yb S + 7.4811280E-03 1.0000000 +Yb P + 1.0000000E-02 1.0000000 +END + +basis "Lu_ma-qzvp" SPHERICAL +Lu S + 1.6036894E+05 0.0000105 + 3.4721753E+04 0.0000521 + 8.9231692E+03 0.0002491 + 2.5818911E+03 0.0009736 + 7.5105974E+02 0.0028478 + 1.3889039E+02 0.0173150 +Lu S + 6.6919072E+01 1.0000000 +Lu S + 4.9273229E+01 1.0000000 +Lu S + 2.0944684E+01 1.0000000 +Lu S + 5.4252171E+00 1.0000000 +Lu S + 2.7335953E+00 1.0000000 +Lu S + 1.0423270E+00 1.0000000 +Lu S + 4.5167002E-01 1.0000000 +Lu S + 8.9269682E-02 1.0000000 +Lu S + 4.5591197E-02 1.0000000 +Lu S + 2.1703711E-02 1.0000000 +Lu P + 4.6674499E+03 0.0002263 + 1.1261864E+03 0.0018153 + 3.6189240E+02 0.0085200 + 1.3259401E+02 0.0236654 + 4.2076677E+01 0.0820055 + 2.9479430E+01 -0.0551151 + 1.4572393E+01 -0.2522645 + 9.0680961E+00 0.4413880 + 4.3681550E+00 0.6066137 +Lu P + 2.8632141E+01 0.0343747 + 1.3886892E+01 -0.2469338 + 7.2795184E+00 0.0804519 +Lu P + 2.1159396E+00 1.0000000 +Lu P + 9.4052736E-01 1.0000000 +Lu P + 4.0792518E-01 1.0000000 +Lu P + 1.5076356E-01 1.0000000 +Lu P + 6.7000000E-02 1.0000000 +Lu P + 3.0000000E-02 1.0000000 +Lu D + 6.7833134E+02 0.0011086 + 2.0766649E+02 0.0093826 + 8.2542721E+01 0.0408251 + 3.6526202E+01 0.1069633 + 1.6551661E+01 0.1772991 + 7.2701969E+00 0.3697668 +Lu D + 3.5196575E+00 1.0000000 +Lu D + 1.6184907E+00 1.0000000 +Lu D + 6.0930972E-01 1.0000000 +Lu D + 2.1253067E-01 1.0000000 +Lu D + 6.8195765E-02 1.0000000 +Lu F + 2.5692413E+02 0.0015427 + 8.8617138E+01 0.0175289 + 3.9197609E+01 0.0892931 + 1.8955307E+01 0.2041871 + 9.1538835E+00 0.3015790 + 4.3875232E+00 0.3279499 +Lu F + 2.0539218E+00 1.0000000 +Lu F + 9.3486428E-01 1.0000000 +Lu F + 4.2307850E-01 1.0000000 +Lu F + 1.9972423E-01 1.0000000 +Lu G + 1.6904080E+01 0.1980300 + 4.1852600E+00 0.7674100 +Lu G + 7.0086000E-01 1.0000000 +Lu S + 7.2345703E-03 1.0000000 +Lu P + 1.0000000E-02 1.0000000 +END + +basis "Hf_ma-qzvp" SPHERICAL +Hf S + 2.4000000E+01 0.1936945 + 1.6000000E+01 -3.5064631 + 1.4400000E+01 4.3082581 + 1.0304505E+01 -0.9104581 +Hf S + 3.8372798E+00 1.0000000 +Hf S + 9.4649028E-01 1.0000000 +Hf S + 4.4397931E-01 1.0000000 +Hf S + 1.3656009E-01 1.0000000 +Hf S + 6.6549733E-02 1.0000000 +Hf S + 2.8719110E-02 1.0000000 +Hf P + 1.7000000E+01 -0.0303165 + 1.1738072E+01 0.1013928 + 4.9203967E+00 -0.2822792 + 1.1251726E+00 0.5203201 +Hf P + 5.4220114E-01 1.0000000 +Hf P + 2.5659448E-01 1.0000000 +Hf P + 1.0000000E-01 1.0000000 +Hf P + 4.1700000E-02 1.0000000 +Hf D + 6.9644775E+00 0.0906070 + 5.7275228E+00 -0.1645990 + 1.1503305E+00 0.5137572 +Hf D + 4.7559483E-01 1.0000000 +Hf D + 1.8774415E-01 1.0000000 +Hf D + 6.8439488E-02 1.0000000 +Hf F + 8.0387000E-01 1.0000000 +Hf F + 3.1547000E-01 1.0000000 +Hf F + 1.2380000E-01 1.0000000 +Hf G + 2.9036000E-01 1.0000000 +Hf S + 9.5730367E-03 1.0000000 +Hf P + 1.3900000E-02 1.0000000 +END + +basis "Ta_ma-qzvp" SPHERICAL +Ta S + 2.4473651E+01 0.2053752 + 1.8721373E+01 -0.7447745 + 1.1500000E+01 3.4067771 + 1.0350000E+01 -2.8222400 +Ta S + 3.8125415E+00 1.0000000 +Ta S + 1.0507431E+00 1.0000000 +Ta S + 4.9732276E-01 1.0000000 +Ta S + 1.5602651E-01 1.0000000 +Ta S + 7.5056442E-02 1.0000000 +Ta S + 3.1632669E-02 1.0000000 +Ta P + 1.7000000E+01 -0.0325773 + 1.2008187E+01 0.1033629 + 5.0278761E+00 -0.2852652 + 1.1937124E+00 0.5179014 +Ta P + 5.7889707E-01 1.0000000 +Ta P + 2.7225199E-01 1.0000000 +Ta P + 1.0000000E-01 1.0000000 +Ta P + 4.1700000E-02 1.0000000 +Ta D + 7.1419763E+00 0.0886068 + 5.7696869E+00 -0.1715696 + 1.2199484E+00 0.5354769 +Ta D + 5.2366034E-01 1.0000000 +Ta D + 2.1384809E-01 1.0000000 +Ta D + 8.0254257E-02 1.0000000 +Ta F + 9.5070000E-01 1.0000000 +Ta F + 3.7386000E-01 1.0000000 +Ta F + 1.4702000E-01 1.0000000 +Ta G + 4.0165000E-01 1.0000000 +Ta S + 1.0544223E-02 1.0000000 +Ta P + 1.3900000E-02 1.0000000 +END + +basis "W_ma-qzvp" SPHERICAL +W S + 2.2106488E+01 0.6632050 + 1.8958063E+01 -1.5576189 + 1.3128699E+01 2.1416485 + 1.0149417E+01 -1.1823365 +W S + 4.0160322E+00 1.0000000 +W S + 1.1234496E+00 1.0000000 +W S + 5.3500663E-01 1.0000000 +W S + 1.7127450E-01 1.0000000 +W S + 8.0452898E-02 1.0000000 +W S + 3.3669872E-02 1.0000000 +W P + 1.7000000E+01 -0.0378178 + 1.2431973E+01 0.1090567 + 5.1586218E+00 -0.2939996 + 1.2801455E+00 0.5156073 +W P + 6.2856791E-01 1.0000000 +W P + 2.9380424E-01 1.0000000 +W P + 1.0000000E-01 1.0000000 +W P + 4.1700000E-02 1.0000000 +W D + 7.4064737E+00 0.0869940 + 5.9026269E+00 -0.1766754 + 1.2984757E+00 0.5514570 +W D + 5.7153509E-01 1.0000000 +W D + 2.3845527E-01 1.0000000 +W D + 9.1144267E-02 1.0000000 +W F + 1.0962400E+00 1.0000000 +W F + 4.3199000E-01 1.0000000 +W F + 1.7023000E-01 1.0000000 +W G + 5.1293000E-01 1.0000000 +W S + 1.1223291E-02 1.0000000 +W P + 1.3900000E-02 1.0000000 +END + +basis "Re_ma-qzvp" SPHERICAL +Re S + 2.4000000E+01 0.2696805 + 1.8204263E+01 -1.3559379 + 1.4048192E+01 1.9003710 + 9.5166787E+00 -0.7562696 +Re S + 4.1714668E+00 1.0000000 +Re S + 1.1944214E+00 1.0000000 +Re S + 5.6755448E-01 1.0000000 +Re S + 1.7533855E-01 1.0000000 +Re S + 8.2014250E-02 1.0000000 +Re S + 3.4607893E-02 1.0000000 +Re P + 1.8000000E+01 -0.0268910 + 1.2318606E+01 0.0997115 + 5.3719235E+00 -0.2928940 + 1.3506647E+00 0.5146630 +Re P + 6.6212817E-01 1.0000000 +Re P + 3.1071385E-01 1.0000000 +Re P + 1.0800000E-01 1.0000000 +Re P + 4.5000000E-02 1.0000000 +Re D + 7.7352878E+00 0.0839018 + 6.0949444E+00 -0.1772226 + 1.3871105E+00 0.5523826 +Re D + 6.2324028E-01 1.0000000 +Re D + 2.6517329E-01 1.0000000 +Re D + 1.0321097E-01 1.0000000 +Re F + 1.2406000E+00 1.0000000 +Re F + 4.8989000E-01 1.0000000 +Re F + 1.9345000E-01 1.0000000 +Re G + 6.2422000E-01 1.0000000 +Re S + 1.1535964E-02 1.0000000 +Re P + 1.5000000E-02 1.0000000 +END + +basis "Os_ma-qzvp" SPHERICAL +Os S + 2.4000000E+01 0.2455913 + 1.8204263E+01 -1.3020205 + 1.4048192E+01 1.9114896 + 9.5166787E+00 -0.8309885 +Os S + 4.2529406E+00 1.0000000 +Os S + 1.2999584E+00 1.0000000 +Os S + 6.1756850E-01 1.0000000 +Os S + 1.8785305E-01 1.0000000 +Os S + 8.7865524E-02 1.0000000 +Os S + 3.7004243E-02 1.0000000 +Os P + 1.5500000E+01 0.1601646 + 1.4000000E+01 -0.2320152 + 5.5458290E+00 0.2977259 + 1.4139502E+00 -0.5425324 +Os P + 6.8136687E-01 1.0000000 +Os P + 3.0911453E-01 1.0000000 +Os P + 9.0000000E-02 1.0000000 +Os P + 3.3000000E-02 1.0000000 +Os D + 8.5557227E+00 0.0550813 + 6.1927251E+00 -0.1504178 + 1.4916734E+00 0.5508725 +Os D + 6.7423242E-01 1.0000000 +Os D + 2.8635737E-01 1.0000000 +Os D + 1.1074293E-01 1.0000000 +Os F + 1.3802600E+00 1.0000000 +Os F + 5.5065000E-01 1.0000000 +Os F + 2.1968000E-01 1.0000000 +Os G + 7.5489000E-01 1.0000000 +Os S + 1.2334748E-02 1.0000000 +Os P + 1.1000000E-02 1.0000000 +END + +basis "Ir_ma-qzvp" SPHERICAL +Ir S + 2.3465507E+01 0.7108568 + 2.0657091E+01 -1.5723548 + 1.5725108E+01 1.2938086 + 7.9297464E+00 -0.4298047 +Ir S + 4.5196120E+00 1.0000000 +Ir S + 1.3392891E+00 1.0000000 +Ir S + 6.3692277E-01 1.0000000 +Ir S + 1.9126771E-01 1.0000000 +Ir S + 8.7881999E-02 1.0000000 +Ir S + 3.7643106E-02 1.0000000 +Ir P + 1.5902664E+01 -0.1629072 + 1.4415831E+01 0.2348321 + 5.7597609E+00 -0.3030534 + 1.5008913E+00 0.5551298 +Ir P + 7.2348036E-01 1.0000000 +Ir P + 3.2785980E-01 1.0000000 +Ir P + 9.1000000E-02 1.0000000 +Ir P + 3.5000000E-02 1.0000000 +Ir D + 8.9686782E+00 0.0297547 + 6.4456319E+00 -0.0822461 + 1.5835820E+00 0.2921239 +Ir D + 7.1871918E-01 1.0000000 +Ir D + 3.0539233E-01 1.0000000 +Ir D + 1.1791405E-01 1.0000000 +Ir F + 1.5134800E+00 1.0000000 +Ir F + 6.1008000E-01 1.0000000 +Ir F + 2.4592000E-01 1.0000000 +Ir G + 8.8556000E-01 1.0000000 +Ir S + 1.2547702E-02 1.0000000 +Ir P + 1.1666667E-02 1.0000000 +END + +basis "Pt_ma-qzvp" SPHERICAL +Pt S + 2.3465507E+01 0.5515093 + 2.0657091E+01 -1.2690274 + 1.5725108E+01 1.1215145 + 7.9297464E+00 -0.4225018 +Pt S + 4.6667116E+00 1.0000000 +Pt S + 1.4202523E+00 1.0000000 +Pt S + 6.6786672E-01 1.0000000 +Pt S + 1.9745060E-01 1.0000000 +Pt S + 9.2573920E-02 1.0000000 +Pt S + 3.8895937E-02 1.0000000 +Pt P + 1.5500000E+01 -0.1567272 + 1.4000000E+01 0.2385341 + 6.1161212E+00 -0.3104138 + 1.5715586E+00 0.5647353 +Pt P + 7.5132511E-01 1.0000000 +Pt P + 3.3306467E-01 1.0000000 +Pt P + 9.1000000E-02 1.0000000 +Pt P + 3.5000000E-02 1.0000000 +Pt D + 8.3207938E+00 0.0629455 + 7.4207227E+00 -0.0902712 + 1.6570411E+00 0.1681234 +Pt D + 7.3943570E-01 1.0000000 +Pt D + 3.0508290E-01 1.0000000 +Pt D + 1.1350436E-01 1.0000000 +Pt F + 1.6402500E+00 1.0000000 +Pt F + 6.6813000E-01 1.0000000 +Pt F + 2.7215000E-01 1.0000000 +Pt G + 1.0162300E+00 1.0000000 +Pt S + 1.2965312E-02 1.0000000 +Pt P + 1.1666667E-02 1.0000000 +END + +basis "Au_ma-qzvp" SPHERICAL +Au S + 2.4200000E+01 1.4645004 + 2.2000000E+01 -3.9770190 + 2.0000000E+01 2.7298034 +Au S + 5.4043553E+00 1.0000000 +Au S + 1.4532547E+00 1.0000000 +Au S + 6.8294298E-01 1.0000000 +Au S + 1.9002755E-01 1.0000000 +Au S + 8.8155982E-02 1.0000000 +Au S + 3.7739555E-02 1.0000000 +Au P + 1.5500000E+01 0.1500171 + 1.4000000E+01 -0.2360981 + 6.4227368E+00 0.3145890 + 1.6595602E+00 -0.5727967 +Au P + 7.9402914E-01 1.0000000 +Au P + 3.5125155E-01 1.0000000 +Au P + 8.1000000E-02 1.0000000 +Au P + 2.5000000E-02 1.0000000 +Au D + 8.6000000E+00 0.1536165 + 7.8531899E+00 -0.2044353 + 1.7650857E+00 0.3078181 +Au D + 7.9482263E-01 1.0000000 +Au D + 3.3085396E-01 1.0000000 +Au D + 1.2398536E-01 1.0000000 +Au F + 1.7607400E+00 1.0000000 +Au F + 7.2482000E-01 1.0000000 +Au F + 2.9838000E-01 1.0000000 +Au G + 1.1469000E+00 1.0000000 +Au S + 1.2579852E-02 1.0000000 +Au P + 8.3333333E-03 1.0000000 +END + +basis "Hg_ma-qzvp" SPHERICAL +Hg S + 4.8013787E+01 0.0056241 + 2.1239875E+01 -0.1705408 + 1.5876101E+01 0.3594039 +Hg S + 5.4865939E+00 1.0000000 +Hg S + 1.5521767E+00 1.0000000 +Hg S + 7.4742541E-01 1.0000000 +Hg S + 2.0268838E-01 1.0000000 +Hg S + 9.3376229E-02 1.0000000 +Hg S + 4.1248706E-02 1.0000000 +Hg P + 1.7500000E+01 -0.0864572 + 1.5252595E+01 0.1532732 + 6.4404715E+00 -0.3027496 + 1.8180160E+00 0.5436129 +Hg P + 9.0067982E-01 1.0000000 +Hg P + 4.1304540E-01 1.0000000 +Hg P + 1.1845703E-01 1.0000000 +Hg P + 3.6087619E-02 1.0000000 +Hg D + 1.1888649E+01 0.0133112 + 6.7773661E+00 -0.0733462 + 2.0934941E+00 0.2415599 + 1.0817087E+00 0.3886597 +Hg D + 5.3329136E-01 1.0000000 +Hg D + 2.4984102E-01 1.0000000 +Hg D + 1.0879770E-01 1.0000000 +Hg F + 1.8893800E+00 1.0000000 +Hg F + 7.9569000E-01 1.0000000 +Hg F + 3.3510000E-01 1.0000000 +Hg G + 1.2895000E+00 1.0000000 +Hg S + 1.3749569E-02 1.0000000 +Hg P + 1.2029206E-02 1.0000000 +END + +basis "Tl_ma-qzvp" SPHERICAL +Tl S + 9.6755500E+03 0.0000080 + 1.4714800E+03 0.0000570 + 3.2364800E+02 0.0002270 + 3.3807900E+01 0.0216660 + 2.1131600E+01 -0.1958970 + 1.3209100E+01 0.6736200 + 8.2561100E+00 -0.5716760 + 5.1001400E+00 -0.6123440 + 1.8194300E+00 0.7595440 +Tl S + 1.3432924E+01 0.1605025 + 1.1126957E+01 -0.2582711 + 2.0351129E+00 0.5257009 +Tl S + 9.6804610E-01 1.0000000 +Tl S + 4.7288027E-01 1.0000000 +Tl S + 2.1703242E-01 1.0000000 +Tl S + 9.9551664E-02 1.0000000 +Tl S + 4.4674475E-02 1.0000000 +Tl P + 4.2524000E+01 0.0016050 + 2.1395700E+01 -0.0231590 + 1.3373700E+01 0.1117380 + 6.6133700E+00 -0.3464720 + 2.0421700E+00 0.4750730 + 1.1144900E+00 0.4863350 + 5.9800600E-01 0.2051390 +Tl P + 9.0557032E+00 -0.0573767 + 3.9424774E+00 0.2730580 + 1.2382159E+00 0.7225508 +Tl P + 2.9943261E-01 1.0000000 +Tl P + 1.4250182E-01 1.0000000 +Tl P + 6.1655073E-02 1.0000000 +Tl P + 2.6054871E-02 1.0000000 +Tl D + 6.3792149E+01 0.0001954 + 1.0854100E+01 0.0177758 + 6.3885281E+00 -0.0892137 + 2.4120875E+00 0.1842441 + 1.4246171E+00 0.3065972 + 8.3496549E-01 0.3101896 + 4.8634320E-01 0.2321565 +Tl D + 2.7592112E-01 1.0000000 +Tl D + 1.4737244E-01 1.0000000 +Tl D + 6.7700000E-02 1.0000000 +Tl F + 4.2630000E-01 1.0000000 +Tl F + 1.6900000E-01 1.0000000 +Tl F + 1.0848100E+00 1.0000000 +Tl F + 2.3083705E+00 1.0000000 +Tl G + 3.6930000E-01 1.0000000 +Tl S + 1.4891492E-02 1.0000000 +Tl P + 8.6849568E-03 1.0000000 +END + +basis "Pb_ma-qzvp" SPHERICAL +Pb S + 9.3683300E+03 0.0000140 + 1.3669300E+03 0.0001030 + 2.9968200E+02 0.0003790 + 3.4859700E+01 0.0232740 + 2.1788900E+01 -0.2034360 + 1.3620000E+01 0.6992140 + 8.5129500E+00 -0.6068410 + 5.3033200E+00 -0.6113920 + 1.9281600E+00 0.7652270 +Pb S + 1.3559944E+01 0.1595516 + 1.1039620E+01 -0.2675062 + 2.1371723E+00 0.5250055 +Pb S + 1.0373400E+00 1.0000000 +Pb S + 5.1111686E-01 1.0000000 +Pb S + 2.4673988E-01 1.0000000 +Pb S + 1.1577977E-01 1.0000000 +Pb S + 5.2874168E-02 1.0000000 +Pb P + 5.9090100E+01 0.0007160 + 2.0919700E+01 -0.0210820 + 1.3077700E+01 0.1270610 + 6.8991000E+00 -0.3722840 + 2.1962700E+00 0.4356630 + 1.3048600E+00 0.4357350 + 7.7957200E-01 0.2609470 +Pb P + 9.1373183E+00 -0.0553190 + 3.9570574E+00 0.2727571 + 1.2246639E+00 0.7228034 +Pb P + 4.2601564E-01 1.0000000 +Pb P + 2.0378586E-01 1.0000000 +Pb P + 8.8168648E-02 1.0000000 +Pb P + 3.7094701E-02 1.0000000 +Pb D + 6.6348249E+01 0.0002851 + 1.3455900E+01 0.0093353 + 6.5510273E+00 -0.0753548 + 2.6574137E+00 0.1667458 + 1.6001278E+00 0.3120876 + 9.3304455E-01 0.3290040 + 5.4391366E-01 0.2265504 +Pb D + 3.2059545E-01 1.0000000 +Pb D + 1.7922304E-01 1.0000000 +Pb D + 8.3200000E-02 1.0000000 +Pb F + 4.4130000E-01 1.0000000 +Pb F + 1.7820000E-01 1.0000000 +Pb F + 1.1606000E+00 1.0000000 +Pb F + 2.5184939E+00 1.0000000 +Pb G + 3.8810000E-01 1.0000000 +Pb S + 1.7624723E-02 1.0000000 +Pb P + 1.2364900E-02 1.0000000 +END + +basis "Bi_ma-qzvp" SPHERICAL +Bi S + 8.1310900E+03 0.0000290 + 1.2257700E+03 0.0002000 + 2.7467200E+02 0.0006840 + 3.7616400E+01 0.0202180 + 2.3480400E+01 -0.1593260 + 1.4106500E+01 0.6117260 + 8.8130500E+00 -0.5446530 + 5.5077800E+00 -0.6368840 + 2.0397700E+00 0.7716980 +Bi S + 1.3614284E+01 0.1580079 + 1.1010882E+01 -0.2716496 + 2.2630090E+00 0.5246933 +Bi S + 1.0975227E+00 1.0000000 +Bi S + 5.2344450E-01 1.0000000 +Bi S + 2.6734409E-01 1.0000000 +Bi S + 1.2836609E-01 1.0000000 +Bi S + 6.0097736E-02 1.0000000 +Bi P + 9.9591400E+01 0.0003460 + 1.9896400E+01 -0.0199760 + 1.2437600E+01 0.1754460 + 7.7740000E+00 -0.3795560 + 4.8399500E+00 -0.0552620 + 2.2547800E+00 0.5288840 + 1.1804900E+00 0.5213240 +Bi P + 9.6213215E+00 -0.0529204 + 4.1321351E+00 0.2670518 + 1.2785828E+00 0.7282469 +Bi P + 5.9423596E-01 1.0000000 +Bi P + 2.5794169E-01 1.0000000 +Bi P + 1.1273595E-01 1.0000000 +Bi P + 4.7791975E-02 1.0000000 +Bi D + 6.9632799E+01 0.0003506 + 1.4888615E+01 0.0081592 + 6.5949629E+00 -0.0839053 + 4.1796108E+00 0.0280342 + 2.5697950E+00 0.2020231 + 1.5601365E+00 0.3362125 + 8.9210529E-01 0.3462902 +Bi D + 4.8093728E-01 1.0000000 +Bi D + 2.4233622E-01 1.0000000 +Bi D + 1.0440000E-01 1.0000000 +Bi F + 4.8030000E-01 1.0000000 +Bi F + 2.0060000E-01 1.0000000 +Bi F + 1.2625600E+00 1.0000000 +Bi F + 2.7210175E+00 1.0000000 +Bi G + 4.2030000E-01 1.0000000 +Bi S + 2.0032579E-02 1.0000000 +Bi P + 1.5930658E-02 1.0000000 +END + +basis "Po_ma-qzvp" SPHERICAL +Po S + 8.9132900E+03 0.0000470 + 1.3389800E+03 0.0003310 + 2.9953800E+02 0.0011610 + 5.1148900E+01 0.0078990 + 2.3015600E+01 -0.1493470 + 1.4376500E+01 0.6382420 + 8.9827900E+00 -0.6170830 + 5.6129200E+00 -0.6051970 + 2.1648400E+00 0.7760860 +Po S + 1.4787767E+01 0.1592903 + 1.1958781E+01 -0.2731017 + 2.4798455E+00 0.5242370 +Po S + 1.1753800E+00 1.0000000 +Po S + 5.5481478E-01 1.0000000 +Po S + 2.8581735E-01 1.0000000 +Po S + 1.3849439E-01 1.0000000 +Po S + 6.4954524E-02 1.0000000 +Po P + 1.1355700E+02 0.0003870 + 2.0363900E+01 -0.0182550 + 1.2727400E+01 0.1747760 + 7.9498400E+00 -0.3987030 + 4.9647700E+00 -0.0318120 + 2.3013000E+00 0.5660470 + 1.1954500E+00 0.5102220 +Po P + 8.4681300E+00 -0.2385376 + 7.7962017E+00 0.2857912 + 6.6871758E-01 0.4605066 +Po P + 5.9152424E-01 1.0000000 +Po P + 2.4444844E-01 1.0000000 +Po P + 1.1018922E-01 1.0000000 +Po P + 4.8149776E-02 1.0000000 +Po D + 7.3649818E+01 0.0004331 + 1.6743442E+01 0.0069437 + 5.8163049E+00 -0.8379924 + 5.6493757E+00 0.7937218 + 2.4547686E+00 0.2905555 + 1.3909016E+00 0.3817792 + 7.8934506E-01 0.2934295 +Po D + 4.4107649E-01 1.0000000 +Po D + 2.3631249E-01 1.0000000 +Po D + 1.0930000E-01 1.0000000 +Po F + 4.8940000E-01 1.0000000 +Po F + 2.0020000E-01 1.0000000 +Po F + 1.3122000E+00 1.0000000 +Po F + 2.8220659E+00 1.0000000 +Po G + 4.0740000E-01 1.0000000 +Po S + 2.1651508E-02 1.0000000 +Po P + 1.6049925E-02 1.0000000 +END + +basis "At_ma-qzvp" SPHERICAL +At S + 9.0902800E+03 0.0000350 + 1.3730700E+03 0.0002420 + 3.0795000E+02 0.0008150 + 4.8017600E+01 0.0084650 + 2.3909900E+01 -0.1473330 + 1.4933400E+01 0.6324150 + 9.3317100E+00 -0.6164060 + 5.8320600E+00 -0.6192580 + 2.2878700E+00 0.7851240 +At S + 1.4805781E+01 0.1577147 + 1.1855784E+01 -0.2800749 + 2.5818782E+00 0.5235943 +At S + 1.2537238E+00 1.0000000 +At S + 6.1460692E-01 1.0000000 +At S + 3.1486717E-01 1.0000000 +At S + 1.5441669E-01 1.0000000 +At S + 7.2866425E-02 1.0000000 +At P + 1.2460200E+02 0.0004680 + 2.0889900E+01 -0.0161240 + 1.3058500E+01 0.1711960 + 8.1606100E+00 -0.4088750 + 5.0980800E+00 -0.0164070 + 2.3787600E+00 0.5881720 + 1.2375500E+00 0.5009970 +At P + 8.7977584E+00 -0.2383281 + 8.0996432E+00 0.2858583 + 6.7629720E-01 0.4605094 +At P + 6.0785018E-01 1.0000000 +At P + 2.6116561E-01 1.0000000 +At P + 1.1948611E-01 1.0000000 +At P + 5.2899086E-02 1.0000000 +At D + 7.6152584E+01 0.0005465 + 1.7982092E+01 0.0070498 + 5.8900317E+00 -0.5971133 + 5.6001503E+00 0.5651720 + 2.4782622E+00 0.3234432 + 1.3928750E+00 0.3951126 + 7.8560551E-01 0.2709484 +At D + 4.4173979E-01 1.0000000 +At D + 2.4984734E-01 1.0000000 +At D + 1.2700000E-01 1.0000000 +At F + 5.3890000E-01 1.0000000 +At F + 2.2870000E-01 1.0000000 +At F + 1.4237200E+00 1.0000000 +At F + 3.0086421E+00 1.0000000 +At G + 4.3630000E-01 1.0000000 +At S + 2.4288808E-02 1.0000000 +At P + 1.7633029E-02 1.0000000 +END + +basis "Rn_ma-qzvp" SPHERICAL +Rn S + 1.2715600E+04 0.0000470 + 1.9133000E+03 0.0003380 + 4.2995600E+02 0.0012800 + 1.0097800E+02 0.0027820 + 2.4470800E+01 -0.1004210 + 1.5292200E+01 0.5398240 + 9.5548300E+00 -0.5738560 + 5.9666100E+00 -0.6100000 + 2.3893900E+00 0.7932530 +Rn S + 1.7195195E+01 0.1633301 + 1.4230304E+01 -0.2716774 + 3.0760339E+00 0.5237267 +Rn S + 1.3276478E+00 1.0000000 +Rn S + 6.9973867E-01 1.0000000 +Rn S + 3.3174235E-01 1.0000000 +Rn S + 1.6093432E-01 1.0000000 +Rn S + 7.5883596E-02 1.0000000 +Rn P + 1.3170800E+02 0.0005850 + 2.1401600E+01 -0.0144380 + 1.3382600E+01 0.1700950 + 8.3688000E+00 -0.4225040 + 5.2294500E+00 -0.0017190 + 2.4768500E+00 0.6011580 + 1.3018000E+00 0.4927800 +Rn P + 9.0768548E+00 -0.2395041 + 8.3822367E+00 0.2855401 + 7.0618692E-01 0.4601759 +Rn P + 6.4553860E-01 1.0000000 +Rn P + 2.8380501E-01 1.0000000 +Rn P + 1.3160519E-01 1.0000000 +Rn P + 5.8958260E-02 1.0000000 +Rn D + 1.8373000E+02 0.0001290 + 5.4689700E+01 0.0009490 + 1.6425500E+01 0.0101000 + 7.3050000E+00 -0.0873090 + 4.2747700E+00 0.0714520 + 2.6114200E+00 0.2953780 + 1.5667400E+00 0.3587310 + 9.6097900E-01 0.2561200 +Rn D + 5.9653500E-01 1.0000000 +Rn D + 3.4202800E-01 1.0000000 +Rn D + 1.5160000E-01 1.0000000 +Rn F + 5.9400000E-01 1.0000000 +Rn F + 2.6840000E-01 1.0000000 +Rn F + 1.5556400E+00 1.0000000 +Rn F + 3.2498642E+00 1.0000000 +Rn G + 4.7630000E-01 1.0000000 +Rn S + 2.5294532E-02 1.0000000 +Rn P + 1.9652753E-02 1.0000000 +END + diff --git a/src/basis/libraries/ma-qzvpp b/src/basis/libraries/ma-qzvpp new file mode 100644 index 0000000000..acdfa47938 --- /dev/null +++ b/src/basis/libraries/ma-qzvpp @@ -0,0 +1,6371 @@ +# ma-qzvpp +# Elements References +# -------- ---------- +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005); J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010) +# +basis "H_ma-qzvpp" SPHERICAL +H S + 1.9069169E+02 0.0007082 + 2.8605532E+01 0.0054679 + 6.5095943E+00 0.0279666 + 1.8412455E+00 0.1076454 +H S + 5.9853725E-01 1.0000000 +H S + 2.1397624E-01 1.0000000 +H S + 8.0316286E-02 1.0000000 +H P + 2.2920000E+00 1.0000000 +H P + 8.3800000E-01 1.0000000 +H P + 2.9200000E-01 1.0000000 +H D + 2.0620000E+00 1.0000000 +H D + 6.6200000E-01 1.0000000 +H F + 1.3970000E+00 1.0000000 +END + +basis "He_ma-qzvpp" SPHERICAL +He S + 1.1446471E+03 0.0003586 + 1.7164597E+02 0.0027725 + 3.9066056E+01 0.0142419 + 1.1051402E+01 0.0554574 + 3.5725574E+00 0.1617051 +He S + 1.2429416E+00 1.0000000 +He S + 4.4807669E-01 1.0000000 +He S + 1.6411579E-01 1.0000000 +He P + 5.9940000E+00 1.0000000 +He P + 1.7450000E+00 1.0000000 +He P + 5.6000000E-01 1.0000000 +He D + 4.2990000E+00 1.0000000 +He D + 1.2230000E+00 1.0000000 +He F + 2.6800000E+00 1.0000000 +He S + 5.4705264E-02 1.0000000 +He P + 1.8666667E-01 1.0000000 +END + +basis "Li_ma-qzvpp" SPHERICAL +Li S + 1.4853977E+04 0.0000427 + 2.2252236E+03 0.0003324 + 5.0488739E+02 0.0017518 + 1.4245848E+02 0.0073478 + 4.6315600E+01 0.0258998 + 1.6655335E+01 0.0766707 + 6.4331186E+00 0.1827608 + 2.6027044E+00 0.3265543 + 1.0897245E+00 0.3700043 +Li S + 4.4236596E+00 0.1112099 + 1.2356395E+00 0.7998734 +Li S + 4.6067471E-01 1.0000000 +Li S + 9.6617167E-02 1.0000000 +Li S + 4.5915452E-02 1.0000000 +Li S + 2.1140049E-02 1.0000000 +Li P + 3.2605109E+00 0.0086505 + 6.5003043E-01 0.0476141 + 1.6941671E-01 0.2100114 +Li P + 5.5732344E-02 1.0000000 +Li P + 2.0489959E-02 1.0000000 +Li P + 3.3270000E+00 1.0000000 +Li D + 2.3000000E-01 1.0000000 +Li D + 7.5700000E-02 1.0000000 +Li F + 1.3500000E-01 1.0000000 +Li S + 7.0466829E-03 1.0000000 +Li P + 6.8299864E-03 1.0000000 +END + +basis "Be_ma-qzvpp" SPHERICAL +Be S + 2.9646704E+04 0.0000379 + 4.4287614E+03 0.0002961 + 1.0054701E+03 0.0015572 + 2.8415340E+02 0.0065323 + 9.2504356E+01 0.0231169 + 3.3311016E+01 0.0694585 + 1.2911553E+01 0.1701437 + 5.2665497E+00 0.3168271 +Be S + 2.2995386E+01 0.0817911 + 6.6236354E+00 0.8000004 +Be S + 2.2289595E+00 1.0000000 +Be S + 9.5302433E-01 1.0000000 +Be S + 2.4651602E-01 1.0000000 +Be S + 1.0153895E-01 1.0000000 +Be S + 4.1551375E-02 1.0000000 +Be P + 1.4099789E+01 0.0038509 + 3.1803188E+00 0.0241524 + 9.0489220E-01 0.0979269 + 3.0411586E-01 0.2947038 +Be P + 1.1302607E-01 1.0000000 +Be P + 4.2831734E-02 1.0000000 +Be P + 6.4000000E+00 1.0000000 +Be D + 3.6000000E-01 1.0000000 +Be D + 9.0000000E-02 1.0000000 +Be F + 2.9000000E-01 1.0000000 +Be S + 1.3850458E-02 1.0000000 +Be P + 1.4277245E-02 1.0000000 +END + +basis "B_ma-qzvpp" SPHERICAL +B S + 4.6447667E+04 0.0000384 + 6.9576889E+03 0.0002984 + 1.5834428E+03 0.0015645 + 4.4846601E+02 0.0065477 + 1.4628639E+02 0.0231390 + 5.2784386E+01 0.0696158 + 2.0519396E+01 0.1711964 + 8.4185659E+00 0.3191319 +B S + 3.6510018E+01 0.0789906 + 1.0541854E+01 0.7892638 +B S + 3.6004091E+00 1.0000000 +B S + 1.5617024E+00 1.0000000 +B S + 4.4997371E-01 1.0000000 +B S + 1.8075230E-01 1.0000000 +B S + 7.1596696E-02 1.0000000 +B P + 7.2240463E+01 0.0008654 + 1.6807707E+01 0.0068762 + 5.2259411E+00 0.0309767 + 1.8508351E+00 0.1043236 + 7.2206783E-01 0.2616414 +B P + 2.9491018E-01 1.0000000 +B P + 1.2201142E-01 1.0000000 +B P + 4.9865394E-02 1.0000000 +B D + 1.1100000E+00 1.0000000 +B D + 4.0200000E-01 1.0000000 +B D + 1.4500000E-01 1.0000000 +B F + 8.8200000E-01 1.0000000 +B F + 3.1100000E-01 1.0000000 +B G + 6.7300000E-01 1.0000000 +B S + 2.3865565E-02 1.0000000 +B P + 1.6621798E-02 1.0000000 +END + +basis "C_ma-qzvpp" SPHERICAL +C S + 6.7025071E+04 0.0000387 + 1.0039987E+04 0.0003011 + 2.2849317E+03 0.0015788 + 6.4714122E+02 0.0066087 + 2.1109472E+02 0.0233671 + 7.6177644E+01 0.0704207 + 2.9633839E+01 0.1736034 + 1.2187785E+01 0.3229231 +C S + 5.3026006E+01 0.0748974 + 1.5258503E+01 0.7613622 +C S + 5.2403957E+00 1.0000000 +C S + 2.2905022E+00 1.0000000 +C S + 6.9673283E-01 1.0000000 +C S + 2.7599337E-01 1.0000000 +C S + 1.0739884E-01 1.0000000 +C P + 1.0512555E+02 0.0008465 + 2.4884461E+01 0.0066274 + 7.8637231E+00 0.0301204 + 2.8407002E+00 0.0999514 + 1.1227137E+00 0.2382630 +C P + 4.6050726E-01 1.0000000 +C P + 1.8937531E-01 1.0000000 +C P + 7.5983792E-02 1.0000000 +C D + 1.8480000E+00 1.0000000 +C D + 6.4900000E-01 1.0000000 +C D + 2.2800000E-01 1.0000000 +C F + 1.4190000E+00 1.0000000 +C F + 4.8500000E-01 1.0000000 +C G + 1.0110000E+00 1.0000000 +C S + 3.5799615E-02 1.0000000 +C P + 2.5327931E-02 1.0000000 +END + +basis "N_ma-qzvpp" SPHERICAL +N S + 9.0726889E+04 0.0000393 + 1.3590529E+04 0.0003051 + 3.0929884E+03 0.0016001 + 8.7599876E+02 0.0066983 + 2.8574470E+02 0.0236901 + 1.0311913E+02 0.0714554 + 4.0128557E+01 0.1763277 + 1.6528096E+01 0.3267759 +N S + 6.9390961E+01 0.0800521 + 2.0428201E+01 0.7826806 +N S + 7.1292588E+00 1.0000000 +N S + 3.1324305E+00 1.0000000 +N S + 9.8755779E-01 1.0000000 +N S + 3.8765721E-01 1.0000000 +N S + 1.4909883E-01 1.0000000 +N P + 1.5005743E+02 -0.0008622 + 3.5491599E+01 -0.0068571 + 1.1247864E+01 -0.0317957 + 4.0900305E+00 -0.1053740 + 1.6220573E+00 -0.2451971 +N P + 6.6442262E-01 1.0000000 +N P + 2.7099770E-01 1.0000000 +N P + 1.0688750E-01 1.0000000 +N D + 2.8370000E+00 1.0000000 +N D + 9.6800000E-01 1.0000000 +N D + 3.3500000E-01 1.0000000 +N F + 2.0270000E+00 1.0000000 +N F + 6.8500000E-01 1.0000000 +N G + 1.4270000E+00 1.0000000 +N S + 4.9699610E-02 1.0000000 +N P + 3.5629167E-02 1.0000000 +END + +basis "O_ma-qzvpp" SPHERICAL +O S + 1.1650647E+05 0.0000404 + 1.7504350E+04 0.0003126 + 3.9934513E+03 0.0016341 + 1.1330063E+03 0.0068283 + 3.6999570E+02 0.0241244 + 1.3362074E+02 0.0727302 + 5.2035644E+01 0.1793443 + 2.1461939E+01 0.3305959 +O S + 8.9835051E+01 0.0964687 + 2.6428011E+01 0.9411748 +O S + 9.2822825E+00 1.0000000 +O S + 4.0947729E+00 1.0000000 +O S + 1.3255349E+00 1.0000000 +O S + 5.1877231E-01 1.0000000 +O S + 1.9772676E-01 1.0000000 +O P + 1.9115256E+02 0.0025116 + 4.5233357E+01 0.0200392 + 1.4353466E+01 0.0936091 + 5.2422372E+00 0.3061813 + 2.0792419E+00 0.6781050 +O P + 8.4282371E-01 1.0000000 +O P + 3.3617695E-01 1.0000000 +O P + 1.2863998E-01 1.0000000 +O D + 3.7750000E+00 1.0000000 +O D + 1.3000000E+00 1.0000000 +O D + 4.4400000E-01 1.0000000 +O F + 2.6660000E+00 1.0000000 +O F + 8.5900000E-01 1.0000000 +O G + 1.8460000E+00 1.0000000 +O S + 6.5908922E-02 1.0000000 +O P + 4.2879993E-02 1.0000000 +END + +basis "F_ma-qzvpp" SPHERICAL +F S + 1.3253597E+05 0.0000474 + 1.9758113E+04 0.0003707 + 4.4851997E+03 0.0019451 + 1.2738151E+03 0.0080573 + 4.1893831E+02 0.0279929 + 1.5255722E+02 0.0827351 + 5.9821525E+01 0.1985417 + 2.4819077E+01 0.3486063 +F S + 1.0074447E+02 0.1050507 + 3.0103728E+01 0.9406847 +F S + 1.0814283E+01 1.0000000 +F S + 4.8172887E+00 1.0000000 +F S + 1.6559334E+00 1.0000000 +F S + 6.4893520E-01 1.0000000 +F S + 2.4778105E-01 1.0000000 +F P + 2.4096654E+02 0.0030390 + 5.7020700E+01 0.0243577 + 1.8126952E+01 0.1144293 + 6.6457405E+00 0.3706466 + 2.6375723E+00 0.7979155 +F P + 1.0638217E+00 1.0000000 +F P + 4.1932563E-01 1.0000000 +F P + 1.5747588E-01 1.0000000 +F D + 5.0140000E+00 1.0000000 +F D + 1.7250000E+00 1.0000000 +F D + 5.8600000E-01 1.0000000 +F F + 3.5620000E+00 1.0000000 +F F + 1.1480000E+00 1.0000000 +F G + 2.3760000E+00 1.0000000 +F S + 8.2593682E-02 1.0000000 +F P + 5.2491961E-02 1.0000000 +END + +basis "Ne_ma-qzvpp" SPHERICAL +Ne S + 1.6067628E+05 0.0000474 + 2.3953195E+04 0.0003707 + 5.4375064E+03 0.0019451 + 1.5442741E+03 0.0080573 + 5.0788814E+02 0.0279929 + 1.8494848E+02 0.0827351 + 7.2522952E+01 0.1985417 + 3.0088714E+01 0.3486063 +Ne S + 1.2068435E+02 0.1040060 + 3.6074295E+01 0.9199999 +Ne S + 1.3052091E+01 1.0000000 +Ne S + 5.7974783E+00 1.0000000 +Ne S + 2.0478627E+00 1.0000000 +Ne S + 8.0214572E-01 1.0000000 +Ne S + 3.0548672E-01 1.0000000 +Ne P + 4.9843397E+02 0.0004312 + 1.1814109E+02 0.0036206 + 3.8032530E+01 0.0182453 + 1.4183732E+01 0.0651330 + 5.7864191E+00 0.1670892 + 2.4599622E+00 0.2926802 +Ne P + 1.0421999E+00 1.0000000 +Ne P + 4.2987749E-01 1.0000000 +Ne P + 1.6889708E-01 1.0000000 +Ne D + 6.4710000E+00 1.0000000 +Ne D + 2.2130000E+00 1.0000000 +Ne D + 7.4700000E-01 1.0000000 +Ne F + 4.6570000E+00 1.0000000 +Ne F + 1.5240000E+00 1.0000000 +Ne G + 2.9830000E+00 1.0000000 +Ne S + 1.0182891E-01 1.0000000 +Ne P + 5.6299028E-02 1.0000000 +END + +basis "Na_ma-qzvpp" SPHERICAL +Na S + 3.7985220E+05 0.0000207 + 5.6886006E+04 0.0001607 + 1.2942702E+04 0.0008446 + 3.6643018E+03 0.0035519 + 1.1947417E+03 0.0127540 + 4.3098193E+02 0.0398955 + 1.6783169E+02 0.1072015 + 6.9306669E+01 0.2333952 + 2.9951171E+01 0.3633308 + 1.3380791E+01 0.3054477 +Na S + 1.2174011E+02 0.0361424 + 3.7044143E+01 0.2882096 + 1.3995423E+01 0.7933738 +Na S + 5.9827797E+00 1.0000000 +Na S + 2.4830455E+00 1.0000000 +Na S + 1.0452506E+00 1.0000000 +Na S + 4.3875640E-01 1.0000000 +Na S + 6.5595633E-02 1.0000000 +Na S + 3.0561925E-02 1.0000000 +Na S + 1.5509064E-02 1.0000000 +Na P + 6.9077627E+02 0.0003748 + 1.6382806E+02 0.0031775 + 5.2876461E+01 0.0163336 + 1.9812270E+01 0.0597549 + 8.1320379E+00 0.1587933 + 3.4969068E+00 0.2904936 + 1.5117244E+00 0.3636813 + 6.4479295E-01 0.2819587 +Na P + 2.6145823E-01 1.0000000 +Na P + 1.1704726E-01 1.0000000 +Na P + 4.0494748E-02 1.0000000 +Na P + 1.5666707E-02 1.0000000 +Na D + 5.3000000E+00 1.0000000 +Na D + 1.5900000E+00 1.0000000 +Na D + 2.3000000E-01 1.0000000 +Na D + 7.5700000E-02 1.0000000 +Na F + 4.2700000E+00 1.0000000 +Na F + 1.3500000E-01 1.0000000 +Na S + 5.1696880E-03 1.0000000 +Na P + 5.2222358E-03 1.0000000 +END + +basis "Mg_ma-qzvpp" SPHERICAL +Mg S + 6.0596779E+05 0.0000144 + 9.0569095E+04 0.0001125 + 2.0574253E+04 0.0005926 + 5.8186285E+03 0.0024989 + 1.8956296E+03 0.0090231 + 6.8345941E+02 0.0285799 + 2.6618220E+02 0.0790645 + 1.1011220E+02 0.1826934 + 4.7777041E+01 0.3215719 + 2.1542166E+01 0.3502826 +Mg S + 1.7412136E+02 0.0229311 + 5.3484972E+01 0.1915178 + 2.0500213E+01 0.6115571 +Mg S + 9.8056827E+00 1.0000000 +Mg S + 3.5402989E+00 1.0000000 +Mg S + 1.5450850E+00 1.0000000 +Mg S + 6.6540195E-01 1.0000000 +Mg S + 1.4355439E-01 1.0000000 +Mg S + 6.6624673E-02 1.0000000 +Mg S + 2.9772648E-02 1.0000000 +Mg P + 8.9320461E+02 0.0003496 + 2.1178258E+02 0.0029812 + 6.8443201E+01 0.0155178 + 2.5727265E+01 0.0575787 + 1.0606634E+01 0.1561031 + 4.5934126E+00 0.2923091 + 2.0100470E+00 0.3721902 + 8.7384842E-01 0.2757809 +Mg P + 3.5615077E-01 1.0000000 +Mg P + 1.8995954E-01 1.0000000 +Mg P + 7.4580136E-02 1.0000000 +Mg P + 2.9221641E-02 1.0000000 +Mg D + 6.9300000E+00 1.0000000 +Mg D + 2.1000000E+00 1.0000000 +Mg D + 6.5000000E-01 1.0000000 +Mg D + 2.0000000E-01 1.0000000 +Mg D + 5.2000000E-02 1.0000000 +Mg F + 5.6000000E+00 1.0000000 +Mg F + 1.6000000E-01 1.0000000 +Mg S + 9.9242161E-03 1.0000000 +Mg P + 9.7405471E-03 1.0000000 +END + +basis "Al_ma-qzvpp" SPHERICAL +Al S + 7.5455078E+05 0.0000134 + 1.1299939E+05 0.0001043 + 2.5715832E+04 0.0005484 + 7.2836030E+03 0.0023089 + 2.3760009E+03 0.0083310 + 8.5765468E+02 0.0264180 + 3.3438923E+02 0.0734436 + 1.3848505E+02 0.1718404 + 6.0150369E+01 0.3104198 + 2.7127611E+01 0.3566919 +Al S + 2.2536500E+02 0.0215220 + 6.9341968E+01 0.1853178 + 2.6619336E+01 0.6353318 +Al S + 1.2349421E+01 1.0000000 +Al S + 4.5878786E+00 1.0000000 +Al S + 2.0571338E+00 1.0000000 +Al S + 9.0864549E-01 1.0000000 +Al S + 2.4226988E-01 1.0000000 +Al S + 1.1248137E-01 1.0000000 +Al S + 4.8156493E-02 1.0000000 +Al P + 1.4896120E+03 0.0002018 + 3.5301399E+02 0.0017508 + 1.1440764E+02 0.0094425 + 4.3312186E+01 0.0368680 + 1.8027322E+01 0.1089287 + 7.9675432E+00 0.2326590 + 3.6090400E+00 0.3464359 + 1.6456082E+00 0.3344081 +Al P + 3.4731187E+01 0.0178231 + 1.2553084E+00 -0.5999126 +Al P + 7.3635534E-01 1.0000000 +Al P + 2.4686466E-01 1.0000000 +Al P + 9.4821972E-02 1.0000000 +Al P + 3.6214166E-02 1.0000000 +Al D + 1.9700000E+00 1.0000000 +Al D + 4.3700000E-01 1.0000000 +Al D + 1.9500000E-01 1.0000000 +Al D + 8.0000000E-02 1.0000000 +Al F + 1.5400000E-01 1.0000000 +Al F + 4.0100000E-01 1.0000000 +Al G + 3.5700000E-01 1.0000000 +Al S + 1.6052164E-02 1.0000000 +Al P + 1.2071389E-02 1.0000000 +END + +basis "Si_ma-qzvpp" SPHERICAL +Si S + 9.1807070E+05 0.0000127 + 1.3748525E+05 0.0000984 + 3.1287773E+04 0.0005173 + 8.8616106E+03 0.0021785 + 2.8906943E+03 0.0078657 + 1.0434064E+03 0.0249876 + 4.0680160E+02 0.0697618 + 1.6848360E+02 0.1647336 + 7.3185629E+01 0.3028560 + 3.2998485E+01 0.3600726 +Si S + 2.7878751E+02 0.0201855 + 8.5910229E+01 0.1772041 + 3.2992604E+01 0.6358786 +Si S + 1.5033693E+01 1.0000000 +Si S + 5.7257515E+00 1.0000000 +Si S + 2.6146521E+00 1.0000000 +Si S + 1.1757833E+00 1.0000000 +Si S + 3.5432331E-01 1.0000000 +Si S + 1.6248336E-01 1.0000000 +Si S + 6.8332457E-02 1.0000000 +Si P + 1.7758851E+03 0.0002019 + 4.2083787E+02 0.0017544 + 1.3642290E+02 0.0095040 + 5.1700992E+01 0.0373257 + 2.1559456E+01 0.1108540 + 9.5559200E+00 0.2375641 + 4.3529819E+00 0.3529578 + 2.0096964E+00 0.3288593 +Si P + 4.6418154E+01 0.0258588 + 1.9076418E+00 -0.5987487 +Si P + 9.2337222E-01 1.0000000 +Si P + 3.4515720E-01 1.0000000 +Si P + 1.3656835E-01 1.0000000 +Si P + 5.2987061E-02 1.0000000 +Si D + 2.6450000E+00 1.0000000 +Si D + 6.0800000E-01 1.0000000 +Si D + 2.7200000E-01 1.0000000 +Si D + 1.1300000E-01 1.0000000 +Si F + 2.1200000E-01 1.0000000 +Si F + 5.4100000E-01 1.0000000 +Si G + 4.6100000E-01 1.0000000 +Si S + 2.2777486E-02 1.0000000 +Si P + 1.7662354E-02 1.0000000 +END + +basis "P_ma-qzvpp" SPHERICAL +P S + 1.0905617E+06 0.0000121 + 1.6331639E+05 0.0000944 + 3.7166607E+04 0.0004962 + 1.0526881E+04 0.0020900 + 3.4339976E+03 0.0075489 + 1.2395360E+03 0.0240104 + 4.8327456E+02 0.0672315 + 2.0016912E+02 0.1597867 + 8.6960395E+01 0.2973591 + 3.9211283E+01 0.3618717 +P S + 3.3675884E+02 0.0191547 + 1.0372180E+02 0.1713408 + 3.9771861E+01 0.6368966 +P S + 1.7888613E+01 1.0000000 +P S + 6.9644557E+00 1.0000000 +P S + 3.2198092E+00 1.0000000 +P S + 1.4669944E+00 1.0000000 +P S + 4.7765438E-01 1.0000000 +P S + 2.1637789E-01 1.0000000 +P S + 9.0235894E-02 1.0000000 +P P + 2.0196711E+03 0.0002136 + 4.7860125E+02 0.0018569 + 1.5514943E+02 0.0100707 + 5.8816357E+01 0.0396052 + 2.4544513E+01 0.1173607 + 1.0883571E+01 0.2495054 + 4.9624791E+00 0.3642129 + 2.3002912E+00 0.3176413 +P P + 5.9371345E+01 0.3943292 + 3.0694591E+00 -6.3522960 +P P + 1.0634402E+00 1.0000000 +P P + 4.5022152E-01 1.0000000 +P P + 1.8267271E-01 1.0000000 +P P + 7.1610334E-02 1.0000000 +P D + 3.3430000E+00 1.0000000 +P D + 8.0700000E-01 1.0000000 +P D + 3.6500000E-01 1.0000000 +P D + 1.5400000E-01 1.0000000 +P F + 2.8000000E-01 1.0000000 +P F + 7.0300000E-01 1.0000000 +P G + 5.9700000E-01 1.0000000 +P S + 3.0078631E-02 1.0000000 +P P + 2.3870111E-02 1.0000000 +END + +basis "S_ma-qzvpp" SPHERICAL +S S + 1.2734109E+06 0.0000118 + 1.9069783E+05 0.0000915 + 4.3397885E+04 0.0004809 + 1.2291810E+04 0.0020257 + 4.0097421E+03 0.0073190 + 1.4473531E+03 0.0233005 + 5.6430103E+02 0.0653862 + 2.3374506E+02 0.1561445 + 1.0156403E+02 0.2931856 + 4.5805907E+01 0.3628791 +S S + 3.9427282E+02 0.0187533 + 1.2172250E+02 0.1687073 + 4.6754126E+01 0.6380683 +S S + 2.0923008E+01 1.0000000 +S S + 8.2685568E+00 1.0000000 +S S + 3.8629346E+00 1.0000000 +S S + 1.7794685E+00 1.0000000 +S S + 6.1064260E-01 1.0000000 +S S + 2.7412269E-01 1.0000000 +S S + 1.1325939E-01 1.0000000 +S P + 2.1898930E+03 0.0002391 + 5.1894597E+02 0.0020772 + 1.6819560E+02 0.0112424 + 6.3745283E+01 0.0440699 + 2.6597033E+01 0.1291878 + 1.1774251E+01 0.2691082 + 5.3534379E+00 0.3785593 + 2.4701912E+00 0.2969213 +S P + 8.2120288E+01 -0.0394203 + 4.9523533E+00 0.6404840 +S P + 1.0828262E+00 1.0000000 +S P + 4.9271277E-01 1.0000000 +S P + 2.0483451E-01 1.0000000 +S P + 8.0743616E-02 1.0000000 +S D + 4.1590000E+00 1.0000000 +S D + 1.0190000E+00 1.0000000 +S D + 4.6400000E-01 1.0000000 +S D + 1.9400000E-01 1.0000000 +S F + 3.3500000E-01 1.0000000 +S F + 8.6900000E-01 1.0000000 +S G + 6.8300000E-01 1.0000000 +S S + 3.7753130E-02 1.0000000 +S P + 2.6914539E-02 1.0000000 +END + +basis "Cl_ma-qzvpp" SPHERICAL +Cl S + 1.4674590E+06 0.0000115 + 2.1975616E+05 0.0000892 + 5.0010770E+04 0.0004691 + 1.4164824E+04 0.0019762 + 4.6207466E+03 0.0071420 + 1.6678992E+03 0.0227532 + 6.5029199E+02 0.0639598 + 2.6938037E+02 0.1533106 + 1.1706752E+02 0.2898695 + 5.2811767E+01 0.3634807 +Cl S + 4.6142770E+02 0.0180195 + 1.4212665E+02 0.1648944 + 5.4437839E+01 0.6389159 +Cl S + 2.4160770E+01 1.0000000 +Cl S + 9.7083540E+00 1.0000000 +Cl S + 4.5640697E+00 1.0000000 +Cl S + 2.1194745E+00 1.0000000 +Cl S + 7.5722365E-01 1.0000000 +Cl S + 3.3747225E-01 1.0000000 +Cl S + 1.3860775E-01 1.0000000 +Cl P + 2.5019458E+03 0.0002424 + 5.9288059E+02 0.0021080 + 1.9218089E+02 0.0114327 + 7.2875710E+01 0.0449567 + 3.0436358E+01 0.1319748 + 1.3490179E+01 0.2749364 + 6.1478071E+00 0.3834724 + 2.8450945E+00 0.2887194 +Cl P + 1.0539398E+02 -0.0343118 + 6.7369739E+00 0.6406082 +Cl P + 1.2421096E+00 1.0000000 +Cl P + 5.5669714E-01 1.0000000 +Cl P + 2.3387801E-01 1.0000000 +Cl P + 9.3164491E-02 1.0000000 +Cl D + 5.1910000E+00 1.0000000 +Cl D + 1.2760000E+00 1.0000000 +Cl D + 5.8300000E-01 1.0000000 +Cl D + 2.4300000E-01 1.0000000 +Cl F + 4.2300000E-01 1.0000000 +Cl F + 1.0890000E+00 1.0000000 +Cl G + 8.2700000E-01 1.0000000 +Cl S + 4.6202584E-02 1.0000000 +Cl P + 3.1054830E-02 1.0000000 +END + +basis "Ar_ma-qzvpp" SPHERICAL +Ar S + 1.6734219E+06 0.0000112 + 2.5060175E+05 0.0000874 + 5.7030912E+04 0.0004596 + 1.6153304E+04 0.0019364 + 5.2694109E+03 0.0069994 + 1.9020316E+03 0.0223121 + 7.4157677E+02 0.0628081 + 3.0720902E+02 0.1510114 + 1.3352786E+02 0.2871366 + 6.0253381E+01 0.3638549 +Ar S + 5.2202426E+02 0.0180713 + 1.6151290E+02 0.1644922 + 6.2126369E+01 0.6389733 +Ar S + 2.7590930E+01 1.0000000 +Ar S + 1.1175529E+01 1.0000000 +Ar S + 5.2959065E+00 1.0000000 +Ar S + 2.4782799E+00 1.0000000 +Ar S + 9.1262095E-01 1.0000000 +Ar S + 4.0426068E-01 1.0000000 +Ar S + 1.6562886E-01 1.0000000 +Ar P + 2.8684505E+03 0.0002401 + 6.7971870E+02 0.0020905 + 2.2036759E+02 0.0113693 + 8.3620440E+01 0.0449020 + 3.4964323E+01 0.1323716 + 1.5525132E+01 0.2770928 + 7.0992980E+00 0.3861398 + 3.3021337E+00 0.2849293 +Ar P + 1.2878766E+02 -0.0305095 + 8.4357868E+00 0.6410162 +Ar P + 1.4618662E+00 1.0000000 +Ar P + 6.4658010E-01 1.0000000 +Ar P + 2.7229296E-01 1.0000000 +Ar P + 1.0905182E-01 1.0000000 +Ar D + 6.3150000E+00 1.0000000 +Ar D + 1.5620000E+00 1.0000000 +Ar D + 7.1500000E-01 1.0000000 +Ar D + 2.9700000E-01 1.0000000 +Ar F + 5.4300000E-01 1.0000000 +Ar F + 1.3250000E+00 1.0000000 +Ar G + 1.0070000E+00 1.0000000 +Ar S + 5.5209621E-02 1.0000000 +Ar P + 3.6350608E-02 1.0000000 +END + +basis "K_ma-qzvpp" SPHERICAL +K S + 2.0220751E+06 0.0000101 + 3.0304466E+05 0.0000788 + 6.9013938E+04 0.0004138 + 1.9559245E+04 0.0017428 + 6.3838935E+03 0.0063004 + 2.3053503E+03 0.0201253 + 8.9914418E+02 0.0569661 + 3.7259500E+02 0.1388265 + 1.6197635E+02 0.2713229 + 7.3085554E+01 0.3638362 + 3.3595645E+01 0.2472446 +K S + 6.8549855E+02 0.0044367 + 2.1166163E+02 0.0425027 + 8.0851405E+01 0.1846774 + 3.5108667E+01 0.2935317 +K S + 1.4409437E+01 1.0000000 +K S + 6.8697147E+00 1.0000000 +K S + 3.2121884E+00 1.0000000 +K S + 1.2610484E+00 1.0000000 +K S + 6.1438946E-01 1.0000000 +K S + 2.7264371E-01 1.0000000 +K S + 7.7173005E-02 1.0000000 +K S + 4.0918398E-02 1.0000000 +K S + 1.7055762E-02 1.0000000 +K P + 3.4696650E+03 0.0002134 + 8.2202356E+02 0.0018638 + 2.6658407E+02 0.0102114 + 1.0128048E+02 0.0407996 + 4.2429491E+01 0.1225747 + 1.8912084E+01 0.2640583 + 8.7017779E+00 0.3822716 + 4.0854568E+00 0.2999881 + 1.8667286E+00 0.0780073 +K P + 2.7544639E+01 -0.0058223 + 9.2098894E+00 -0.0267875 + 1.7232877E+00 0.3066685 + 7.7969304E-01 0.6692794 + 3.4379048E-01 0.6037647 +K P + 1.4346682E-01 1.0000000 +K P + 6.8000000E-02 1.0000000 +K P + 3.2000000E-02 1.0000000 +K P + 1.5300000E-02 1.0000000 +K D + 1.7000000E+00 1.0000000 +K D + 5.1000000E-01 1.0000000 +K D + 1.8000000E-01 1.0000000 +K D + 5.4000000E-02 1.0000000 +K F + 2.3700000E+00 1.0000000 +K F + 7.9000000E-01 1.0000000 +K F + 9.0000000E-02 1.0000000 +K S + 5.6852541E-03 1.0000000 +K P + 5.1000000E-03 1.0000000 +END + +basis "Ca_ma-qzvpp" SPHERICAL +Ca S + 2.4330754E+06 0.0000092 + 3.6416043E+05 0.0000713 + 8.2898748E+04 0.0003743 + 2.3499731E+04 0.0015763 + 7.6712246E+03 0.0057026 + 2.7702331E+03 0.0182557 + 1.0806808E+03 0.0519064 + 4.4804895E+02 0.1279124 + 1.9492008E+02 0.2558664 + 8.8039793E+01 0.3602868 + 4.0645697E+01 0.2683846 +Ca S + 7.7953332E+02 -0.0184030 + 2.4118856E+02 -0.1764944 + 9.2403869E+01 -0.7766280 + 3.9786090E+01 -1.3352155 +Ca S + 1.8195864E+01 1.0000000 +Ca S + 8.3321457E+00 1.0000000 +Ca S + 3.9190196E+00 1.0000000 +Ca S + 1.6667099E+00 1.0000000 +Ca S + 8.0891085E-01 1.0000000 +Ca S + 3.6174200E-01 1.0000000 +Ca S + 8.2379875E-02 1.0000000 +Ca S + 4.7947864E-02 1.0000000 +Ca S + 2.2308112E-02 1.0000000 +Ca P + 4.0642233E+03 0.0001978 + 9.6291551E+02 0.0017307 + 3.1234501E+02 0.0095299 + 1.1876056E+02 0.0383875 + 4.9816153E+01 0.1167926 + 2.2259679E+01 0.2563723 + 1.0286094E+01 0.3798619 + 4.8606982E+00 0.3080576 + 2.2525683E+00 0.0857560 +Ca P + 3.1467555E+01 -0.0042441 + 1.0657589E+01 -0.0195794 + 2.0505555E+00 0.2123751 + 9.4362089E-01 0.4627787 + 4.2709068E-01 0.3917750 +Ca P + 1.7788187E-01 1.0000000 +Ca P + 8.6000000E-02 1.0000000 +Ca P + 4.1500000E-02 1.0000000 +Ca P + 2.0000000E-02 1.0000000 +Ca D + 1.6924012E+01 0.0355440 + 4.4655403E+00 0.1813370 + 1.4347576E+00 0.4800206 +Ca D + 4.6552377E-01 1.0000000 +Ca D + 1.4097711E-01 1.0000000 +Ca D + 4.1467009E-02 1.0000000 +Ca F + 2.6500000E+00 1.0000000 +Ca F + 7.9400000E-01 1.0000000 +Ca F + 1.3000000E-01 1.0000000 +Ca S + 7.4360375E-03 1.0000000 +Ca P + 6.6666667E-03 1.0000000 +END + +basis "Sc_ma-qzvpp" SPHERICAL +Sc S + 2.8552311E+06 0.0000085 + 4.2743334E+05 0.0000660 + 9.7233219E+04 0.0003474 + 2.7496223E+04 0.0014694 + 8.9487324E+03 0.0053411 + 3.2210397E+03 0.0172007 + 1.2520534E+03 0.0492871 + 5.1726093E+02 0.1227353 + 2.2433127E+02 0.2491018 + 1.0110552E+02 0.3588437 + 4.6684958E+01 0.2778281 +Sc S + 9.4775965E+02 0.0036123 + 2.9307263E+02 0.0356162 + 1.1170231E+02 0.1666406 + 4.7756215E+01 0.3253105 +Sc S + 2.1121984E+01 1.0000000 +Sc S + 9.7765922E+00 1.0000000 +Sc S + 4.5982699E+00 1.0000000 +Sc S + 1.9928488E+00 1.0000000 +Sc S + 9.5939954E-01 1.0000000 +Sc S + 4.2566790E-01 1.0000000 +Sc S + 9.8132196E-02 1.0000000 +Sc S + 5.6894222E-02 1.0000000 +Sc S + 2.5369907E-02 1.0000000 +Sc P + 4.6114680E+03 0.0001918 + 1.0924666E+03 0.0016802 + 3.5441923E+02 0.0092763 + 1.3483390E+02 0.0375372 + 5.6610874E+01 0.1149305 + 2.5336606E+01 0.2544681 + 1.1741313E+01 0.3799335 + 5.5697269E+00 0.3094878 + 2.5949954E+00 0.0869723 +Sc P + 3.5951198E+01 -0.0055780 + 1.2301020E+01 -0.0259338 + 2.3876558E+00 0.2748909 + 1.1031824E+00 0.5920805 + 5.0008479E-01 0.4911347 +Sc P + 2.0796509E-01 1.0000000 +Sc P + 1.0100000E-01 1.0000000 +Sc P + 4.8000000E-02 1.0000000 +Sc P + 2.3000000E-02 1.0000000 +Sc D + 7.3531180E+01 0.0022506 + 2.1764760E+01 0.0163776 + 7.9233702E+00 0.0633304 + 3.1847890E+00 0.1705621 + 1.3427790E+00 0.3011902 +Sc D + 5.6149575E-01 1.0000000 +Sc D + 2.2764074E-01 1.0000000 +Sc D + 8.5211222E-02 1.0000000 +Sc D + 3.5000000E-02 1.0000000 +Sc F + 1.4810000E+00 1.0000000 +Sc F + 3.4500000E-01 1.0000000 +Sc F + 1.1000000E-01 1.0000000 +Sc G + 5.3100000E-01 1.0000000 +Sc G + 1.3300000E-01 1.0000000 +Sc S + 8.4566357E-03 1.0000000 +Sc P + 7.6666667E-03 1.0000000 +END + +basis "Ti_ma-qzvpp" SPHERICAL +Ti S + 3.0705489E+06 0.0000087 + 4.6077789E+05 0.0000675 + 1.0490123E+05 0.0003548 + 2.9695861E+04 0.0014978 + 9.6788893E+03 0.0054310 + 3.4901878E+03 0.0174394 + 1.3592218E+03 0.0498356 + 5.6242721E+02 0.1237963 + 2.4422296E+02 0.2505749 + 1.1016669E+02 0.3593461 + 5.0881903E+01 0.2759424 +Ti S + 9.6595431E+02 0.0041774 + 2.9927072E+02 0.0402771 + 1.1483773E+02 0.1789869 + 4.9477579E+01 0.3178304 +Ti S + 2.2982840E+01 1.0000000 +Ti S + 1.0518305E+01 1.0000000 +Ti S + 4.9774391E+00 1.0000000 +Ti S + 2.1339847E+00 1.0000000 +Ti S + 1.0342457E+00 1.0000000 +Ti S + 4.6199775E-01 1.0000000 +Ti S + 1.0621264E-01 1.0000000 +Ti S + 5.4340347E-02 1.0000000 +Ti S + 2.5110217E-02 1.0000000 +Ti P + 5.1696755E+03 0.0001880 + 1.2250962E+03 0.0016473 + 3.9760052E+02 0.0091105 + 1.5136155E+02 0.0369875 + 6.3613322E+01 0.1137633 + 2.8514560E+01 0.2534521 + 1.3248003E+01 0.3801940 + 6.3048808E+00 0.3098914 + 2.9493526E+00 0.0874189 +Ti P + 4.0738772E+01 -0.0073234 + 1.4062358E+01 -0.0342826 + 2.7460681E+00 0.3565501 + 1.2713688E+00 0.7611204 + 5.7610016E-01 0.6271674 +Ti P + 2.3981821E-01 1.0000000 +Ti P + 1.1000000E-01 1.0000000 +Ti P + 5.0000000E-02 1.0000000 +Ti P + 2.3000000E-02 1.0000000 +Ti D + 8.9589880E+01 0.0021223 + 2.6591413E+01 0.0159118 + 9.7739716E+00 0.0628752 + 3.9625084E+00 0.1714417 + 1.6890533E+00 0.3056551 +Ti D + 7.1539771E-01 1.0000000 +Ti D + 2.9366678E-01 1.0000000 +Ti D + 1.1079095E-01 1.0000000 +Ti D + 4.5000000E-02 1.0000000 +Ti F + 2.0930000E+00 1.0000000 +Ti F + 5.6200000E-01 1.0000000 +Ti F + 1.9100000E-01 1.0000000 +Ti G + 1.0040000E+00 1.0000000 +Ti G + 2.6800000E-01 1.0000000 +Ti S + 8.3700725E-03 1.0000000 +Ti P + 7.6666667E-03 1.0000000 +END + +basis "V_ma-qzvpp" SPHERICAL +V S + 3.3603800E+06 0.0000087 + 5.0264673E+05 0.0000678 + 1.1424723E+05 0.0003570 + 3.2321973E+04 0.0015076 + 1.0532947E+04 0.0054664 + 3.7983004E+03 0.0175473 + 1.4796095E+03 0.0501066 + 6.1257406E+02 0.1243130 + 2.6622103E+02 0.2511703 + 1.2021980E+02 0.3592602 + 5.5591181E+01 0.2750508 +V S + 1.0824769E+03 0.0039327 + 3.3494462E+02 0.0382985 + 1.2831559E+02 0.1725991 + 5.5311590E+01 0.3128742 +V S + 2.5108383E+01 1.0000000 +V S + 1.1667553E+01 1.0000000 +V S + 5.5372073E+00 1.0000000 +V S + 2.3781008E+00 1.0000000 +V S + 1.1506947E+00 1.0000000 +V S + 5.1283991E-01 1.0000000 +V S + 1.1625711E-01 1.0000000 +V S + 5.8272786E-02 1.0000000 +V S + 2.6662312E-02 1.0000000 +V P + 5.7828035E+03 0.0001834 + 1.3699392E+03 0.0016095 + 4.4453147E+02 0.0089242 + 1.6925618E+02 0.0363752 + 7.1168730E+01 0.1124680 + 3.1933358E+01 0.2522611 + 1.4865337E+01 0.3803970 + 7.0921740E+00 0.3106880 + 3.3281158E+00 0.0881412 +V P + 4.5842906E+01 -0.0056661 + 1.5940339E+01 -0.0267190 + 3.1257155E+00 0.2735463 + 1.4485868E+00 0.5797288 + 6.5577903E-01 0.4760111 +V P + 2.7311627E-01 1.0000000 +V P + 1.2200000E-01 1.0000000 +V P + 5.5000000E-02 1.0000000 +V P + 2.5000000E-02 1.0000000 +V D + 1.0395047E+02 0.0021007 + 3.0901689E+01 0.0160152 + 1.1420321E+01 0.0641275 + 4.6573272E+00 0.1748891 + 1.9963683E+00 0.3100378 +V D + 8.4967250E-01 1.0000000 +V D + 3.4953222E-01 1.0000000 +V D + 1.3165588E-01 1.0000000 +V D + 5.2000000E-02 1.0000000 +V F + 2.9330000E+00 1.0000000 +V F + 8.3100000E-01 1.0000000 +V F + 2.5700000E-01 1.0000000 +V G + 1.8560000E+00 1.0000000 +V G + 4.5500000E-01 1.0000000 +V S + 8.8874374E-03 1.0000000 +V P + 8.3333333E-03 1.0000000 +END + +basis "Cr_ma-qzvpp" SPHERICAL +Cr S + 3.6378387E+06 0.0000088 + 5.4486446E+05 0.0000682 + 1.2399755E+05 0.0003584 + 3.5116733E+04 0.0015117 + 1.1455702E+04 0.0054732 + 4.1359907E+03 0.0175394 + 1.6132514E+03 0.0500049 + 6.6877932E+02 0.1239352 + 2.9101365E+02 0.2503961 + 1.3157328E+02 0.3587047 + 6.0924568E+01 0.2758115 +Cr S + 1.1962900E+03 0.0077369 + 3.6976948E+02 0.0758378 + 1.4154426E+02 0.3443515 + 6.0999229E+01 0.6324930 +Cr S + 2.7599113E+01 1.0000000 +Cr S + 1.2882112E+01 1.0000000 +Cr S + 6.1247514E+00 1.0000000 +Cr S + 2.6332895E+00 1.0000000 +Cr S + 1.2708482E+00 1.0000000 +Cr S + 5.6483576E-01 1.0000000 +Cr S + 1.2596809E-01 1.0000000 +Cr S + 6.2045607E-02 1.0000000 +Cr S + 2.8144313E-02 1.0000000 +Cr P + 6.3958782E+03 0.0001810 + 1.5151702E+03 0.0015894 + 4.9170539E+02 0.0088259 + 1.8728417E+02 0.0360689 + 7.8800346E+01 0.1118965 + 3.5396292E+01 0.2520224 + 1.6509279E+01 0.3808227 + 7.8947397E+00 0.3103522 + 3.7136414E+00 0.0879803 +Cr P + 5.1259313E+01 -0.0060542 + 1.7934933E+01 -0.0287618 + 3.5257174E+00 0.2908777 + 1.6339164E+00 0.6126753 + 7.3852414E-01 0.5012604 +Cr P + 3.0752368E-01 1.0000000 +Cr P + 1.3500000E-01 1.0000000 +Cr P + 5.9000000E-02 1.0000000 +Cr P + 2.6000000E-02 1.0000000 +Cr D + 1.1824986E+02 0.0021013 + 3.5193936E+01 0.0162123 + 1.3057816E+01 0.0655819 + 5.3485603E+00 0.1784960 + 2.3004234E+00 0.3137676 +Cr D + 9.8114328E-01 1.0000000 +Cr D + 4.0334183E-01 1.0000000 +Cr D + 1.5135590E-01 1.0000000 +Cr D + 6.0000000E-02 1.0000000 +Cr F + 3.7330000E+00 1.0000000 +Cr F + 1.1470000E+00 1.0000000 +Cr F + 3.6600000E-01 1.0000000 +Cr G + 2.6570000E+00 1.0000000 +Cr G + 7.1900000E-01 1.0000000 +Cr S + 9.3814376E-03 1.0000000 +Cr P + 8.6666667E-03 1.0000000 +END + +basis "Mn_ma-qzvpp" SPHERICAL +Mn S + 4.2893576E+06 0.0000079 + 6.3636100E+05 0.0000625 + 1.4363728E+05 0.0003323 + 4.0406345E+04 0.0014130 + 1.3104363E+04 0.0051561 + 4.7050664E+03 0.0166596 + 1.8257125E+03 0.0479081 + 7.5333816E+02 0.1199490 + 3.2647253E+02 0.2455030 + 1.4710301E+02 0.3582274 + 6.7987227E+01 0.2829576 +Mn S + 1.3007267E+03 0.0076025 + 4.0272028E+02 0.0743651 + 1.5438971E+02 0.3378047 + 6.6443385E+01 0.6277933 +Mn S + 3.0975316E+01 1.0000000 +Mn S + 1.4222981E+01 1.0000000 +Mn S + 6.7598265E+00 1.0000000 +Mn S + 2.9087083E+00 1.0000000 +Mn S + 1.3966508E+00 1.0000000 +Mn S + 6.1792624E-01 1.0000000 +Mn S + 1.3439484E-01 1.0000000 +Mn S + 6.5195054E-02 1.0000000 +Mn S + 2.9415714E-02 1.0000000 +Mn P + 6.4832630E+03 0.0002048 + 1.5567135E+03 0.0017526 + 5.0973925E+02 0.0095799 + 1.9528408E+02 0.0386814 + 8.2542548E+01 0.1183240 + 3.7212077E+01 0.2616846 + 1.7425804E+01 0.3840063 + 8.3691377E+00 0.2970417 + 3.9409000E+00 0.0782633 +Mn P + 5.7202741E+01 -0.0047749 + 2.0090936E+01 -0.0229897 + 3.9357554E+00 0.2319707 + 1.8181984E+00 0.4843520 + 8.1881535E-01 0.3915948 +Mn P + 3.4038359E-01 1.0000000 +Mn P + 1.5000000E-01 1.0000000 +Mn P + 6.3000000E-02 1.0000000 +Mn P + 2.7000000E-02 1.0000000 +Mn D + 2.0040255E+02 0.0008955 + 5.9898226E+01 0.0076258 + 2.2810570E+01 0.0345232 + 9.5874142E+00 0.1055268 + 4.2933711E+00 0.2257538 + 1.9537618E+00 0.3276653 +Mn D + 8.7378874E-01 1.0000000 +Mn D + 3.7597749E-01 1.0000000 +Mn D + 1.4811548E-01 1.0000000 +Mn D + 6.0000000E-02 1.0000000 +Mn F + 4.3530000E+00 1.0000000 +Mn F + 1.3260000E+00 1.0000000 +Mn F + 4.0800000E-01 1.0000000 +Mn F + 1.2550000E-01 1.0000000 +Mn G + 3.3160000E+00 1.0000000 +Mn G + 9.2900000E-01 1.0000000 +Mn S + 9.8052379E-03 1.0000000 +Mn P + 9.0000000E-03 1.0000000 +END + +basis "Fe_ma-qzvpp" SPHERICAL +Fe S + 4.3131544E+06 0.0000087 + 6.4587508E+05 0.0000674 + 1.4698188E+05 0.0003545 + 4.1630615E+04 0.0014948 + 1.3580620E+04 0.0054137 + 4.9020621E+03 0.0173625 + 1.9112901E+03 0.0495666 + 7.9199838E+02 0.1230909 + 3.4454799E+02 0.2493671 + 1.5578723E+02 0.3585841 + 7.2179380E+01 0.2773822 +Fe S + 1.4179125E+03 0.0074872 + 4.3923184E+02 0.0733376 + 1.6851007E+02 0.3338314 + 7.2776269E+01 0.6202252 +Fe S + 3.2752962E+01 1.0000000 +Fe S + 1.5434336E+01 1.0000000 +Fe S + 7.3639318E+00 1.0000000 +Fe S + 3.1698833E+00 1.0000000 +Fe S + 1.5243708E+00 1.0000000 +Fe S + 6.7496281E-01 1.0000000 +Fe S + 1.4718566E-01 1.0000000 +Fe S + 7.0082217E-02 1.0000000 +Fe S + 3.1208269E-02 1.0000000 +Fe P + 7.7090588E+03 0.0001771 + 1.8264666E+03 0.0015560 + 5.9284368E+02 0.0086630 + 2.2593763E+02 0.0355660 + 9.5164759E+01 0.1109885 + 4.2823132E+01 0.2517780 + 2.0036287E+01 0.3816691 + 9.6159346E+00 0.3096360 + 4.5393539E+00 0.0875583 +Fe P + 6.2997519E+01 -0.0050910 + 2.2262749E+01 -0.0245405 + 4.3900065E+00 0.2434561 + 2.0328914E+00 0.5078190 + 9.1592622E-01 0.4121490 +Fe P + 3.8036654E-01 1.0000000 +Fe P + 1.6000000E-01 1.0000000 +Fe P + 6.7000000E-02 1.0000000 +Fe P + 2.8000000E-02 1.0000000 +Fe D + 2.1833430E+02 0.0009370 + 6.5256293E+01 0.0080009 + 2.4866945E+01 0.0363053 + 1.0473399E+01 0.1105719 + 4.6947005E+00 0.2321959 + 2.1315983E+00 0.3292286 +Fe D + 9.4748005E-01 1.0000000 +Fe D + 4.0346489E-01 1.0000000 +Fe D + 1.5687415E-01 1.0000000 +Fe D + 6.2000000E-02 1.0000000 +Fe F + 5.1030000E+00 1.0000000 +Fe F + 1.5980000E+00 1.0000000 +Fe F + 5.0500000E-01 1.0000000 +Fe F + 1.5960000E-01 1.0000000 +Fe G + 3.9750000E+00 1.0000000 +Fe G + 1.1390000E+00 1.0000000 +Fe S + 1.0402756E-02 1.0000000 +Fe P + 9.3333333E-03 1.0000000 +END + +basis "Co_ma-qzvpp" SPHERICAL +Co S + 4.6582065E+06 0.0000087 + 6.9756087E+05 0.0000673 + 1.5875987E+05 0.0003540 + 4.4969099E+04 0.0014926 + 1.4670714E+04 0.0054053 + 5.2958947E+03 0.0173352 + 2.0650581E+03 0.0494866 + 8.5590628E+02 0.1228935 + 3.7248747E+02 0.2490323 + 1.6850577E+02 0.3583832 + 7.8128762E+01 0.2777797 +Co S + 1.5345150E+03 0.0074464 + 4.7552976E+02 0.0729936 + 1.8254837E+02 0.3324310 + 7.8916467E+01 0.6190049 +Co S + 3.5500866E+01 1.0000000 +Co S + 1.6790414E+01 1.0000000 +Co S + 8.0240233E+00 1.0000000 +Co S + 3.4571683E+00 1.0000000 +Co S + 1.6599835E+00 1.0000000 +Co S + 7.3380022E-01 1.0000000 +Co S + 1.5878613E-01 1.0000000 +Co S + 7.4535659E-02 1.0000000 +Co S + 3.2867352E-02 1.0000000 +Co P + 8.4254331E+03 0.0001749 + 1.9958758E+03 0.0015379 + 6.4776766E+02 0.0085752 + 2.4688261E+02 0.0352953 + 1.0400952E+02 0.1105001 + 4.6827478E+01 0.2516092 + 2.1934445E+01 0.3820900 + 1.0540500E+01 0.3094712 + 4.9820419E+00 0.0874369 +Co P + 6.9270787E+01 -0.0061172 + 2.4583978E+01 -0.0296550 + 4.8562259E+00 0.2916333 + 2.2480916E+00 0.6062941 + 1.0114286E+00 0.4905744 +Co P + 4.1919905E-01 1.0000000 +Co P + 1.7500000E-01 1.0000000 +Co P + 7.3000000E-02 1.0000000 +Co P + 3.0000000E-02 1.0000000 +Co D + 2.3758451E+02 0.0009759 + 7.1086896E+01 0.0083433 + 2.7119081E+01 0.0379585 + 1.1448239E+01 0.1152294 + 5.1391807E+00 0.2384347 + 2.3323492E+00 0.3320570 +Co D + 1.0338662E+00 1.0000000 +Co D + 4.3785146E-01 1.0000000 +Co D + 1.6895005E-01 1.0000000 +Co D + 6.6000000E-02 1.0000000 +Co F + 5.9750000E+00 1.0000000 +Co F + 1.9030000E+00 1.0000000 +Co F + 5.9400000E-01 1.0000000 +Co F + 1.8540000E-01 1.0000000 +Co G + 4.6350000E+00 1.0000000 +Co G + 1.3490000E+00 1.0000000 +Co S + 1.0955784E-02 1.0000000 +Co P + 1.0000000E-02 1.0000000 +END + +basis "Ni_ma-qzvpp" SPHERICAL +Ni S + 5.0376500E+06 0.0000086 + 7.5424639E+05 0.0000669 + 1.7164416E+05 0.0003519 + 4.8617230E+04 0.0014839 + 1.5860962E+04 0.0053736 + 5.7260019E+03 0.0172334 + 2.2329547E+03 0.0492115 + 9.2549649E+02 0.1223250 + 4.0275337E+02 0.2482925 + 1.8219423E+02 0.3582548 + 8.4494110E+01 0.2788187 +Ni S + 1.6780565E+03 0.0082463 + 5.1921358E+02 0.0815059 + 1.9895882E+02 0.3749573 + 8.5901181E+01 0.7084174 +Ni S + 3.8435760E+01 1.0000000 +Ni S + 1.8252349E+01 1.0000000 +Ni S + 8.7283617E+00 1.0000000 +Ni S + 3.7616246E+00 1.0000000 +Ni S + 1.8028217E+00 1.0000000 +Ni S + 7.9507141E-01 1.0000000 +Ni S + 1.7031720E-01 1.0000000 +Ni S + 7.8971236E-02 1.0000000 +Ni S + 3.4503487E-02 1.0000000 +Ni P + 9.1565701E+03 0.0001735 + 2.1690240E+03 0.0015257 + 7.0398919E+02 0.0085163 + 2.6836293E+02 0.0351175 + 1.1310289E+02 0.1102028 + 5.0955539E+01 0.2516260 + 2.3896708E+01 0.3824639 + 1.1498242E+01 0.3090723 + 5.4410908E+00 0.0871944 +Ni P + 7.5938561E+01 -0.0074636 + 2.7037350E+01 -0.0364534 + 5.3404687E+00 0.3563355 + 2.4700181E+00 0.7377412 + 1.1095029E+00 0.5943938 +Ni P + 4.5899767E-01 1.0000000 +Ni P + 1.8700000E-01 1.0000000 +Ni P + 7.6200000E-02 1.0000000 +Ni P + 3.1000000E-02 1.0000000 +Ni D + 2.5811131E+02 0.0023726 + 7.7254891E+01 0.0203301 + 2.9500240E+01 0.0927485 + 1.2477447E+01 0.2808228 + 5.6070455E+00 0.5739266 + 2.5427744E+00 0.7876606 +Ni D + 1.1238297E+00 1.0000000 +Ni D + 4.7361171E-01 1.0000000 +Ni D + 1.8161858E-01 1.0000000 +Ni D + 7.1000000E-02 1.0000000 +Ni F + 6.7580000E+00 1.0000000 +Ni F + 2.1740000E+00 1.0000000 +Ni F + 6.8100000E-01 1.0000000 +Ni F + 2.1300000E-01 1.0000000 +Ni G + 5.2940000E+00 1.0000000 +Ni G + 1.5580000E+00 1.0000000 +Ni S + 1.1501162E-02 1.0000000 +Ni P + 1.0333333E-02 1.0000000 +END + +basis "Cu_ma-qzvpp" SPHERICAL +Cu S + 5.0564679E+06 0.0000094 + 7.5945784E+05 0.0000723 + 1.7352488E+05 0.0003781 + 4.9327260E+04 0.0015870 + 1.6144150E+04 0.0057221 + 5.8445965E+03 0.0182684 + 2.2846813E+03 0.0518937 + 9.4888233E+02 0.1279619 + 4.1366215E+02 0.2562989 + 1.8738942E+02 0.3606442 + 8.6872772E+01 0.2683366 +Cu S + 1.7440598E+03 0.0088587 + 5.4093296E+02 0.0865228 + 2.0799736E+02 0.3893229 + 9.0475793E+01 0.6977720 +Cu S + 3.8869688E+01 1.0000000 +Cu S + 1.8974829E+01 1.0000000 +Cu S + 9.0953645E+00 1.0000000 +Cu S + 3.8330020E+00 1.0000000 +Cu S + 1.8198891E+00 1.0000000 +Cu S + 7.9068098E-01 1.0000000 +Cu S + 1.4914142E-01 1.0000000 +Cu S + 7.2448091E-02 1.0000000 +Cu S + 3.0959925E-02 1.0000000 +Cu P + 9.7204615E+03 0.0001783 + 2.3027557E+03 0.0015678 + 7.4748498E+02 0.0087470 + 2.8500133E+02 0.0360445 + 1.2015122E+02 0.1128721 + 5.4145261E+01 0.2564738 + 2.5406034E+01 0.3851292 + 1.2224331E+01 0.3031651 + 5.7638721E+00 0.0816772 +Cu P + 8.3210837E+01 -0.0063530 + 2.9694779E+01 -0.0313838 + 5.8248516E+00 0.3093004 + 2.6746181E+00 0.6358393 + 1.1841837E+00 0.5094605 +Cu P + 4.8043584E-01 1.0000000 +Cu P + 1.8700000E-01 1.0000000 +Cu P + 7.6200000E-02 1.0000000 +Cu P + 3.1000000E-02 1.0000000 +Cu D + 2.4954025E+02 0.0012433 + 7.4683915E+01 0.0104569 + 2.8392717E+01 0.0464512 + 1.1955968E+01 0.1354136 + 5.3210745E+00 0.2585290 + 2.3661189E+00 0.3316813 +Cu D + 1.0131864E+00 1.0000000 +Cu D + 4.0710036E-01 1.0000000 +Cu D + 1.4742541E-01 1.0000000 +Cu D + 7.1000000E-02 1.0000000 +Cu F + 6.9620000E+00 1.0000000 +Cu F + 2.2330000E+00 1.0000000 +Cu F + 7.0400000E-01 1.0000000 +Cu F + 2.4000000E-01 1.0000000 +Cu G + 5.9530000E+00 1.0000000 +Cu G + 1.7680000E+00 1.0000000 +Cu S + 1.0319975E-02 1.0000000 +Cu P + 1.0333333E-02 1.0000000 +END + +basis "Zn_ma-qzvpp" SPHERICAL +Zn S + 5.7423072E+06 0.0000087 + 8.6145079E+05 0.0000674 + 1.9634606E+05 0.0003535 + 5.5682871E+04 0.0014884 + 1.8183902E+04 0.0053841 + 6.5696448E+03 0.0172527 + 2.5635613E+03 0.0492387 + 1.0631147E+03 0.1223581 + 4.6289771E+02 0.2483539 + 2.0952821E+02 0.3583063 + 9.7240788E+01 0.2788026 +Zn S + 1.9292690E+03 0.0083077 + 5.9807122E+02 0.0818826 + 2.2969667E+02 0.3758806 + 9.9416819E+01 0.7106726 +Zn S + 4.4241101E+01 1.0000000 +Zn S + 2.1194367E+01 1.0000000 +Zn S + 1.0158732E+01 1.0000000 +Zn S + 4.3746176E+00 1.0000000 +Zn S + 2.0901489E+00 1.0000000 +Zn S + 9.1869136E-01 1.0000000 +Zn S + 1.9278661E-01 1.0000000 +Zn S + 8.7329915E-02 1.0000000 +Zn S + 3.7552217E-02 1.0000000 +Zn P + 1.0690445E+04 0.0001714 + 2.5323159E+03 0.0015088 + 8.2194295E+02 0.0084369 + 3.1342758E+02 0.0348981 + 1.3218314E+02 0.1099362 + 5.9620554E+01 0.2520728 + 2.8019489E+01 0.3832566 + 1.3511705E+01 0.3078709 + 6.4053711E+00 0.0864117 +Zn P + 8.9981132E+01 -0.0096263 + 3.2241767E+01 -0.0475094 + 6.3809449E+00 0.4583410 + 2.9477928E+00 0.9447380 + 1.3200855E+00 0.7592346 +Zn P + 5.4424674E-01 1.0000000 +Zn P + 2.5799972E-01 1.0000000 +Zn P + 9.2863192E-02 1.0000000 +Zn P + 3.4059341E-02 1.0000000 +Zn D + 3.0522299E+02 0.0027360 + 9.1468273E+01 0.0235852 + 3.4986986E+01 0.1085842 + 1.4849415E+01 0.3284359 + 6.6858546E+00 0.6618024 + 3.0309413E+00 0.8916534 +Zn D + 1.3355051E+00 1.0000000 +Zn D + 5.5883176E-01 1.0000000 +Zn D + 2.1180799E-01 1.0000000 +Zn D + 8.3000000E-02 1.0000000 +Zn F + 8.0200000E+00 1.0000000 +Zn F + 2.6140000E+00 1.0000000 +Zn F + 8.3600000E-01 1.0000000 +Zn F + 2.6730000E-01 1.0000000 +Zn G + 6.6130000E+00 1.0000000 +Zn G + 1.9780000E+00 1.0000000 +Zn S + 1.2517406E-02 1.0000000 +Zn P + 1.1353114E-02 1.0000000 +END + +basis "Ga_ma-qzvpp" SPHERICAL +Ga S + 6.6238020E+06 0.0000079 + 9.8790407E+05 0.0000618 + 2.2413206E+05 0.0003264 + 6.3315193E+04 0.0013810 + 2.0611313E+04 0.0050154 + 7.4291672E+03 0.0161309 + 2.8942072E+03 0.0462408 + 1.1989916E+03 0.1157910 + 5.2182004E+02 0.2383484 + 2.3627549E+02 0.3537426 + 1.0998396E+02 0.2905572 +Ga S + 2.1012587E+03 0.0083040 + 6.5097023E+02 0.0822541 + 2.5022438E+02 0.3802172 + 1.0817617E+02 0.7450359 +Ga S + 5.1057487E+01 1.0000000 +Ga S + 2.3647475E+01 1.0000000 +Ga S + 1.1361701E+01 1.0000000 +Ga S + 5.0178136E+00 1.0000000 +Ga S + 2.4102675E+00 1.0000000 +Ga S + 1.0741047E+00 1.0000000 +Ga S + 2.5745076E-01 1.0000000 +Ga S + 1.2175228E-01 1.0000000 +Ga S + 5.2360599E-02 1.0000000 +Ga P + 1.4711750E+04 0.0001113 + 3.4821452E+03 0.0009850 + 1.1302187E+03 0.0055854 + 4.3154093E+02 0.0236824 + 1.8241724E+02 0.0782116 + 8.2706754E+01 0.1950383 + 3.9228129E+01 0.3413199 + 1.9201980E+01 0.3571867 + 9.5056967E+00 0.1639596 +Ga P + 9.2615613E+01 -0.0858483 + 3.3750148E+01 -0.3943502 +Ga P + 7.3482283E+00 0.3794161 + 3.7813385E+00 0.7130629 + 2.3145183E+00 0.4321000 + 8.0346860E-01 0.2583812 +Ga P + 1.5423710E+00 1.0000000 +Ga P + 3.2910240E-01 1.0000000 +Ga P + 1.1834089E-01 1.0000000 +Ga P + 4.1627878E-02 1.0000000 +Ga D + 3.6349565E+02 0.0008740 + 1.0901750E+02 0.0076752 + 4.1866431E+01 0.0363890 + 1.7879280E+01 0.1132518 + 8.1201894E+00 0.2377088 + 3.7360611E+00 0.3330606 + 1.6826813E+00 0.3313061 +Ga D + 7.2655790E-01 1.0000000 +Ga D + 2.8498585E-01 1.0000000 +Ga D + 1.1200000E-01 1.0000000 +Ga F + 7.7947038E+00 1.0000000 +Ga F + 2.2956706E+00 1.0000000 +Ga F + 1.8100000E-01 1.0000000 +Ga F + 4.7100000E-01 1.0000000 +Ga G + 4.0320000E-01 1.0000000 +Ga S + 1.7453533E-02 1.0000000 +Ga P + 1.3875959E-02 1.0000000 +END + +basis "Ge_ma-qzvpp" SPHERICAL +Ge S + 7.2330560E+06 0.0000077 + 1.0828862E+06 0.0000596 + 2.4648147E+05 0.0003132 + 6.9862427E+04 0.0013194 + 2.2815810E+04 0.0047736 + 8.2465369E+03 0.0153193 + 3.2199367E+03 0.0439009 + 1.3365744E+03 0.1102857 + 5.8287738E+02 0.2291263 + 2.6459511E+02 0.3477926 + 1.2377823E+02 0.2996872 +Ge S + 2.3111056E+03 0.0075033 + 7.1627090E+02 0.0747784 + 2.7545331E+02 0.3509288 + 1.1893293E+02 0.7205599 +Ge S + 5.8435699E+01 1.0000000 +Ge S + 2.6261576E+01 1.0000000 +Ge S + 1.2664881E+01 1.0000000 +Ge S + 5.7269549E+00 1.0000000 +Ge S + 2.7555023E+00 1.0000000 +Ge S + 1.2432887E+00 1.0000000 +Ge S + 3.3107184E-01 1.0000000 +Ge S + 1.5964081E-01 1.0000000 +Ge S + 6.8463179E-02 1.0000000 +Ge P + 1.6555711E+04 0.0001020 + 3.9149904E+03 0.0009050 + 1.2694767E+03 0.0051558 + 4.8435438E+02 0.0220103 + 2.0464986E+02 0.0734348 + 9.2791032E+01 0.1860896 + 4.4055060E+01 0.3333098 + 2.1601320E+01 0.3622978 + 1.0732169E+01 0.1776519 +Ge P + 1.0088934E+02 -0.1114618 + 3.6640255E+01 -0.5232432 +Ge P + 8.0343224E+00 0.3148476 + 4.5613438E+00 0.3873774 + 3.1794882E+00 0.5003435 + 9.2612041E-01 0.2265671 +Ge P + 1.7977041E+00 1.0000000 +Ge P + 4.1386865E-01 1.0000000 +Ge P + 1.5830799E-01 1.0000000 +Ge P + 5.7877036E-02 1.0000000 +Ge D + 4.2099566E+02 0.0007821 + 1.2636210E+02 0.0069560 + 4.8661474E+01 0.0337122 + 2.0880326E+01 0.1071729 + 9.5418229E+00 0.2316103 + 4.4353654E+00 0.3339095 + 2.0285422E+00 0.3372068 +Ge D + 8.9484935E-01 1.0000000 +Ge D + 3.5786074E-01 1.0000000 +Ge D + 1.4000000E-01 1.0000000 +Ge F + 8.9425329E+00 1.0000000 +Ge F + 2.6920313E+00 1.0000000 +Ge F + 5.4920000E-01 1.0000000 +Ge F + 2.1900000E-01 1.0000000 +Ge G + 4.6810000E-01 1.0000000 +Ge S + 2.2821060E-02 1.0000000 +Ge P + 1.9292345E-02 1.0000000 +END + +basis "As_ma-qzvpp" SPHERICAL +As S + 8.2174826E+06 0.0000071 + 1.2305004E+06 0.0000549 + 2.8022587E+05 0.0002881 + 7.9482509E+04 0.0012130 + 2.5963783E+04 0.0043915 + 9.3814010E+03 0.0141254 + 3.6604912E+03 0.0406579 + 1.5182356E+03 0.1030038 + 6.6180099E+02 0.2173008 + 3.0058642E+02 0.3399575 + 1.4111137E+02 0.3108863 +As S + 2.5770871E+03 0.0070753 + 7.9807872E+02 0.0713836 + 3.0657575E+02 0.3428702 + 1.3227559E+02 0.7436140 +As S + 6.7448702E+01 1.0000000 +As S + 2.9209180E+01 1.0000000 +As S + 1.4156509E+01 1.0000000 +As S + 6.5561507E+00 1.0000000 +As S + 3.1392847E+00 1.0000000 +As S + 1.4294631E+00 1.0000000 +As S + 4.1103391E-01 1.0000000 +As S + 2.0032453E-01 1.0000000 +As S + 8.5669929E-02 1.0000000 +As P + 2.5198504E+04 0.0000548 + 5.9725601E+03 0.0004857 + 1.9419123E+03 0.0027908 + 7.4359381E+02 0.0122015 + 3.1563828E+02 0.0426663 + 1.4396879E+02 0.1187092 + 6.9068683E+01 0.2490941 + 3.4254306E+01 0.3606136 + 1.7371747E+01 0.2939224 + 8.7634556E+00 0.0978291 +As P + 2.2849025E+02 -0.0024900 + 8.6313555E+01 -0.0194825 + 3.6751366E+01 -0.0614951 + 8.5365149E+00 0.4725807 + 4.1935129E+00 1.0236065 +As P + 2.0464980E+00 1.0000000 +As P + 9.8000000E-01 1.0000000 +As P + 4.0534341E-01 1.0000000 +As P + 1.6655070E-01 1.0000000 +As P + 6.5981706E-02 1.0000000 +As D + 4.7932600E+02 0.0007172 + 1.4396065E+02 0.0064419 + 5.5548909E+01 0.0317765 + 2.3927581E+01 0.1027625 + 1.0988194E+01 0.2271095 + 5.1489356E+00 0.3347747 + 2.3836811E+00 0.3417599 +As D + 1.0688205E+00 1.0000000 +As D + 4.3305694E-01 1.0000000 +As D + 1.7000000E-01 1.0000000 +As F + 1.0181097E+01 1.0000000 +As F + 3.1280705E+00 1.0000000 +As F + 2.6400000E-01 1.0000000 +As F + 6.4400000E-01 1.0000000 +As G + 5.4650000E-01 1.0000000 +As S + 2.8556643E-02 1.0000000 +As P + 2.1993902E-02 1.0000000 +END + +basis "Se_ma-qzvpp" SPHERICAL +Se S + 9.5204468E+06 0.0000063 + 1.4249841E+06 0.0000493 + 3.2412758E+05 0.0002592 + 9.1774877E+04 0.0010943 + 2.9932726E+04 0.0039706 + 1.0804618E+04 0.0128012 + 4.2140135E+03 0.0369804 + 1.7478117E+03 0.0944613 + 7.6212161E+02 0.2027471 + 3.4645604E+02 0.3287896 + 1.6311569E+02 0.3230025 +Se S + 2.6145153E+03 0.0079114 + 8.1868553E+02 0.0771877 + 3.1863399E+02 0.3567206 + 1.3904844E+02 0.7584675 +Se S + 7.8348735E+01 1.0000000 +Se S + 3.1704291E+01 1.0000000 +Se S + 1.5505859E+01 1.0000000 +Se S + 7.3227424E+00 1.0000000 +Se S + 3.4969484E+00 1.0000000 +Se S + 1.6121546E+00 1.0000000 +Se S + 4.9587159E-01 1.0000000 +Se S + 2.4092138E-01 1.0000000 +Se S + 1.0231739E-01 1.0000000 +Se P + 2.5360216E+04 0.0000605 + 5.9937897E+03 0.0005399 + 1.9430742E+03 0.0031130 + 7.4235316E+02 0.0135997 + 3.1462115E+02 0.0472990 + 1.4334748E+02 0.1298149 + 6.8673618E+01 0.2656998 + 3.4013554E+01 0.3672320 + 1.7198100E+01 0.2747836 + 8.5830330E+00 0.0792562 +Se P + 2.3658209E+02 -0.0012272 + 9.0576183E+01 -0.0092585 + 3.9086689E+01 -0.0284287 + 9.3084344E+00 0.2120110 + 4.6169923E+00 0.4711759 +Se P + 2.2653478E+00 1.0000000 +Se P + 1.0800000E+00 1.0000000 +Se P + 4.7939329E-01 1.0000000 +Se P + 1.9619984E-01 1.0000000 +Se P + 7.6256339E-02 1.0000000 +Se D + 5.3948700E+02 0.0006672 + 1.6213394E+02 0.0060399 + 6.2661796E+01 0.0302387 + 2.7077273E+01 0.0992679 + 1.2483004E+01 0.2235804 + 5.8864623E+00 0.3357468 + 2.7519131E+00 0.3455486 +Se D + 1.2500770E+00 1.0000000 +Se D + 5.1172842E-01 1.0000000 +Se D + 2.0000000E-01 1.0000000 +Se F + 1.1333392E+01 1.0000000 +Se F + 3.5185506E+00 1.0000000 +Se F + 2.8400000E-01 1.0000000 +Se F + 7.0970000E-01 1.0000000 +Se G + 5.7300000E-01 1.0000000 +Se S + 3.4105798E-02 1.0000000 +Se P + 2.5418780E-02 1.0000000 +END + +basis "Br_ma-qzvpp" SPHERICAL +Br S + 1.0629044E+07 0.0000059 + 1.5919183E+06 0.0000461 + 3.6233398E+05 0.0002424 + 1.0264311E+05 0.0010231 + 3.3489847E+04 0.0037122 + 1.2091247E+04 0.0119781 + 4.7161909E+03 0.0346827 + 1.9561598E+03 0.0890683 + 8.5308596E+02 0.1933012 + 3.8796634E+02 0.3207114 + 1.8285157E+02 0.3299680 +Br S + 3.2404086E+03 0.0065905 + 1.0004632E+03 0.0684396 + 3.8337302E+02 0.3449548 + 1.6603930E+02 0.8231554 +Br S + 8.7919907E+01 1.0000000 +Br S + 3.5675840E+01 1.0000000 +Br S + 1.7543658E+01 1.0000000 +Br S + 8.4473660E+00 1.0000000 +Br S + 3.9666181E+00 1.0000000 +Br S + 1.8356816E+00 1.0000000 +Br S + 5.9084779E-01 1.0000000 +Br S + 2.8863218E-01 1.0000000 +Br S + 1.2153381E-01 1.0000000 +Br P + 2.6566477E+04 0.0000621 + 6.2905089E+03 0.0005513 + 2.0433178E+03 0.0031680 + 7.8167221E+02 0.0138166 + 3.3151079E+02 0.0480185 + 1.5109199E+02 0.1316202 + 7.2395278E+01 0.2686005 + 3.5869511E+01 0.3682739 + 1.8139906E+01 0.2710861 + 9.0466689E+00 0.0762153 +Br P + 2.5371822E+02 -0.0013729 + 9.7250818E+01 -0.0103938 + 4.2034898E+01 -0.0322042 + 9.9685674E+00 0.2422477 + 4.9395855E+00 0.5355787 +Br P + 2.4382845E+00 1.0000000 +Br P + 1.1800000E+00 1.0000000 +Br P + 5.1047565E-01 1.0000000 +Br P + 2.1215852E-01 1.0000000 +Br P + 8.3943605E-02 1.0000000 +Br D + 6.0144434E+02 0.0006278 + 1.8085719E+02 0.0057205 + 6.9986806E+01 0.0290025 + 3.0324710E+01 0.0964470 + 1.4027909E+01 0.2206583 + 6.6511702E+00 0.3365764 + 3.1354168E+00 0.3487204 +Br D + 1.4393592E+00 1.0000000 +Br D + 5.9350441E-01 1.0000000 +Br D + 2.3000000E-01 1.0000000 +Br F + 1.2703062E+01 1.0000000 +Br F + 4.0083456E+00 1.0000000 +Br F + 3.4070000E-01 1.0000000 +Br F + 8.2570000E-01 1.0000000 +Br G + 6.4910000E-01 1.0000000 +Br S + 4.0511268E-02 1.0000000 +Br P + 2.7981202E-02 1.0000000 +END + +basis "Kr_ma-qzvpp" SPHERICAL +Kr S + 1.1713823E+07 0.0000057 + 1.7552534E+06 0.0000442 + 3.9971742E+05 0.0002323 + 1.1328579E+05 0.0009797 + 3.6977205E+04 0.0035538 + 1.3355037E+04 0.0114687 + 5.2109013E+03 0.0332416 + 2.1621137E+03 0.0856207 + 9.4329291E+02 0.1870877 + 4.2920724E+02 0.3149758 + 2.0240721E+02 0.3340619 +Kr S + 3.2604986E+03 0.0073092 + 1.0111070E+03 0.0740404 + 3.9244359E+02 0.3541496 + 1.7321702E+02 0.8018829 +Kr S + 9.6619988E+01 1.0000000 +Kr S + 3.8158285E+01 1.0000000 +Kr S + 1.8959518E+01 1.0000000 +Kr S + 9.2505996E+00 1.0000000 +Kr S + 4.3486518E+00 1.0000000 +Kr S + 2.0380324E+00 1.0000000 +Kr S + 6.9110153E-01 1.0000000 +Kr S + 3.3506065E-01 1.0000000 +Kr S + 1.4074441E-01 1.0000000 +Kr P + 2.8609336E+04 0.0000605 + 6.7731236E+03 0.0005379 + 2.1998011E+03 0.0030935 + 8.4150202E+02 0.0135143 + 3.5692110E+02 0.0470901 + 1.6271174E+02 0.1296037 + 7.8004265E+01 0.2660744 + 3.8682580E+01 0.3677585 + 1.9589159E+01 0.2740690 + 9.7990863E+00 0.0787734 +Kr P + 2.6137787E+02 -0.0016397 + 1.0009932E+02 -0.0120348 + 4.4012139E+01 -0.0348915 + 1.0854011E+01 0.2521265 + 5.4351930E+00 0.5740078 +Kr P + 2.7062806E+00 1.0000000 +Kr P + 1.3195633E+00 1.0000000 +Kr P + 5.8004456E-01 1.0000000 +Kr P + 2.4329976E-01 1.0000000 +Kr P + 9.6823725E-02 1.0000000 +Kr D + 6.6535057E+02 0.0005959 + 2.0017995E+02 0.0054594 + 7.7545086E+01 0.0279810 + 3.3677854E+01 0.0941192 + 1.5624928E+01 0.2182522 + 7.4427867E+00 0.3373997 + 3.5336074E+00 0.3514142 +Kr D + 1.6363725E+00 1.0000000 +Kr D + 6.7845685E-01 1.0000000 +Kr D + 2.7000000E-01 1.0000000 +Kr F + 1.4180117E+01 1.0000000 +Kr F + 4.5393184E+00 1.0000000 +Kr F + 4.1300000E-01 1.0000000 +Kr F + 9.5570000E-01 1.0000000 +Kr G + 7.3950000E-01 1.0000000 +Kr S + 4.6914804E-02 1.0000000 +Kr P + 3.2274575E-02 1.0000000 +END + +basis "Rb_ma-qzvpp" SPHERICAL +Rb S + 7.4744618E+00 0.2699939 + 6.7296181E+00 -0.4262499 +Rb S + 2.7822883E+00 1.0000000 +Rb S + 5.3494545E-01 1.0000000 +Rb S + 2.2522959E-01 1.0000000 +Rb S + 5.0765580E-02 1.0000000 +Rb S + 2.6940282E-02 1.0000000 +Rb S + 1.3051395E-02 1.0000000 +Rb P + 5.9998961E+00 0.0545685 + 3.2040785E+00 -0.2644779 + 8.6991980E-01 0.5003351 + 4.4104170E-01 0.7524345 +Rb P + 2.2139898E-01 1.0000000 +Rb P + 1.0679040E-01 1.0000000 +Rb P + 3.3292659E-02 1.0000000 +Rb P + 1.2847004E-02 1.0000000 +Rb D + 4.6530655E+00 -0.0011653 + 4.4914034E-01 0.1558430 +Rb D + 1.0089577E-01 1.0000000 +Rb D + 2.7432281E-02 1.0000000 +Rb D + 9.5353626E-03 1.0000000 +Rb F + 7.6580000E-02 1.0000000 +Rb F + 4.8744000E-01 1.0000000 +Rb F + 1.1844800E+00 1.0000000 +Rb S + 4.3504652E-03 1.0000000 +Rb P + 4.2823346E-03 1.0000000 +END + +basis "Sr_ma-qzvpp" SPHERICAL +Sr S + 1.1000000E+01 -0.2615703 + 9.9000000E+00 0.3644667 +Sr S + 2.8771178E+00 1.0000000 +Sr S + 6.3364988E-01 1.0000000 +Sr S + 2.8588740E-01 1.0000000 +Sr S + 6.1938541E-02 1.0000000 +Sr S + 3.1237519E-02 1.0000000 +Sr S + 1.6266139E-02 1.0000000 +Sr P + 7.6233500E+00 0.0715484 + 3.6643075E+00 -0.4423226 + 9.7809648E-01 0.5569078 + 7.7815253E-01 0.6343735 +Sr P + 4.0666317E-01 1.0000000 +Sr P + 1.8725456E-01 1.0000000 +Sr P + 5.6304594E-02 1.0000000 +Sr P + 2.1826702E-02 1.0000000 +Sr D + 4.3003648E+00 -0.0043568 + 8.4876552E-01 0.1317648 +Sr D + 2.9200562E-01 1.0000000 +Sr D + 9.4733991E-02 1.0000000 +Sr D + 3.0479894E-02 1.0000000 +Sr F + 1.0940000E-01 1.0000000 +Sr F + 5.4080000E-01 1.0000000 +Sr F + 1.3460000E+00 1.0000000 +Sr S + 5.4220464E-03 1.0000000 +Sr P + 7.2755672E-03 1.0000000 +END + +basis "Y_ma-qzvpp" SPHERICAL +Y S + 1.2000000E+01 -0.2744587 + 1.0800000E+01 0.3799547 +Y S + 3.1007372E+00 1.0000000 +Y S + 7.4155428E-01 1.0000000 +Y S + 3.4176776E-01 1.0000000 +Y S + 7.9428797E-02 1.0000000 +Y S + 4.3308337E-02 1.0000000 +Y S + 2.1593225E-02 1.0000000 +Y P + 8.0336135E+00 0.0730417 + 4.0181723E+00 -0.4161044 + 1.1052106E+00 0.5545190 + 8.3219317E-01 0.6230720 +Y P + 4.4762677E-01 1.0000000 +Y P + 2.0523347E-01 1.0000000 +Y P + 5.5045562E-02 1.0000000 +Y P + 2.2603027E-02 1.0000000 +Y D + 1.3755105E+01 0.0023831 + 3.9629909E+00 -0.0250680 + 1.3427450E+00 0.2234899 + 6.2579248E-01 0.5523793 +Y D + 2.7632364E-01 1.0000000 +Y D + 1.1706988E-01 1.0000000 +Y D + 4.6601501E-02 1.0000000 +Y F + 7.6291000E-01 1.0000000 +Y F + 2.6515000E-01 1.0000000 +Y F + 9.2150000E-02 1.0000000 +Y G + 3.0250000E-01 1.0000000 +Y G + 1.1474000E-01 1.0000000 +Y S + 7.1977416E-03 1.0000000 +Y P + 7.5343425E-03 1.0000000 +END + +basis "Zr_ma-qzvpp" SPHERICAL +Zr S + 1.3000000E+01 0.3021905 + 1.1750000E+01 -0.4114506 +Zr S + 3.3679085E+00 1.0000000 +Zr S + 8.3813257E-01 1.0000000 +Zr S + 3.9094082E-01 1.0000000 +Zr S + 1.2165104E-01 1.0000000 +Zr S + 6.8995924E-02 1.0000000 +Zr S + 2.8131941E-02 1.0000000 +Zr P + 8.6639962E+00 0.0737740 + 4.4109566E+00 -0.4002275 + 1.2360134E+00 0.5494723 + 8.7445821E-01 0.6193772 +Zr P + 4.7713888E-01 1.0000000 +Zr P + 2.1764845E-01 1.0000000 +Zr P + 5.7837164E-02 1.0000000 +Zr P + 2.0242457E-02 1.0000000 +Zr D + 1.4106536E+01 0.0029286 + 5.0597472E+00 -0.0196801 + 1.4340490E+00 0.2476391 + 6.5933129E-01 0.5357274 +Zr D + 2.8894952E-01 1.0000000 +Zr D + 1.2160732E-01 1.0000000 +Zr D + 4.8470078E-02 1.0000000 +Zr F + 1.1417100E+00 1.0000000 +Zr F + 3.9261000E-01 1.0000000 +Zr F + 1.3501000E-01 1.0000000 +Zr G + 5.3073000E-01 1.0000000 +Zr G + 1.8969000E-01 1.0000000 +Zr S + 9.3773138E-03 1.0000000 +Zr P + 6.7474855E-03 1.0000000 +END + +basis "Nb_ma-qzvpp" SPHERICAL +Nb S + 1.3500000E+01 -0.3241061 + 1.2200000E+01 0.4477333 +Nb S + 3.7169274E+00 1.0000000 +Nb S + 9.0652488E-01 1.0000000 +Nb S + 4.1577606E-01 1.0000000 +Nb S + 1.1042511E-01 1.0000000 +Nb S + 6.2821821E-02 1.0000000 +Nb S + 2.8016290E-02 1.0000000 +Nb P + 9.3098092E+00 0.0737055 + 4.8178683E+00 -0.3823446 + 1.3632838E+00 0.5498782 + 9.0647526E-01 0.6193104 +Nb P + 5.0089563E-01 1.0000000 +Nb P + 2.2793279E-01 1.0000000 +Nb P + 6.0000000E-02 1.0000000 +Nb P + 2.0600000E-02 1.0000000 +Nb D + 1.7364404E+01 0.0026414 + 5.3680386E+00 -0.0208064 + 1.6586089E+00 0.2455564 + 7.8121461E-01 0.5365150 +Nb D + 3.4874235E-01 1.0000000 +Nb D + 1.4844541E-01 1.0000000 +Nb D + 5.9334919E-02 1.0000000 +Nb F + 1.5360500E+00 1.0000000 +Nb F + 5.2270000E-01 1.0000000 +Nb F + 1.7787000E-01 1.0000000 +Nb G + 7.8318000E-01 1.0000000 +Nb G + 2.6464000E-01 1.0000000 +Nb S + 9.3387633E-03 1.0000000 +Nb P + 6.8666667E-03 1.0000000 +END + +basis "Mo_ma-qzvpp" SPHERICAL +Mo S + 1.5000000E+01 0.0570829 + 1.3500000E+01 -0.6682480 + 1.2571764E+01 0.7552115 +Mo S + 4.1304342E+00 1.0000000 +Mo S + 9.6478113E-01 1.0000000 +Mo S + 4.3736649E-01 1.0000000 +Mo S + 1.1318606E-01 1.0000000 +Mo S + 5.7579424E-02 1.0000000 +Mo S + 2.7018151E-02 1.0000000 +Mo P + 9.1087343E+00 0.1019213 + 5.3495477E+00 -0.3846028 + 1.4870197E+00 0.5345713 + 9.0585474E-01 0.6172412 +Mo P + 5.0141240E-01 1.0000000 +Mo P + 2.3286318E-01 1.0000000 +Mo P + 6.2000000E-02 1.0000000 +Mo P + 2.1000000E-02 1.0000000 +Mo D + 1.7215377E+01 0.0030147 + 5.8496917E+00 -0.0289238 + 1.8232967E+00 0.2539864 + 8.6970233E-01 0.5272560 +Mo D + 3.9461698E-01 1.0000000 +Mo D + 1.7084141E-01 1.0000000 +Mo D + 6.9272820E-02 1.0000000 +Mo F + 1.9462500E+00 1.0000000 +Mo F + 6.5545000E-01 1.0000000 +Mo F + 2.2074000E-01 1.0000000 +Mo G + 1.0598000E+00 1.0000000 +Mo G + 3.3958000E-01 1.0000000 +Mo S + 9.0060505E-03 1.0000000 +Mo P + 7.0000000E-03 1.0000000 +END + +basis "Tc_ma-qzvpp" SPHERICAL +Tc S + 1.5000000E+01 -0.3134922 + 1.3500000E+01 0.4479362 + 7.1022525E+00 0.0200518 +Tc S + 4.4415995E+00 1.0000000 +Tc S + 1.0660128E+00 1.0000000 +Tc S + 4.8568560E-01 1.0000000 +Tc S + 1.2654965E-01 1.0000000 +Tc S + 6.6997954E-02 1.0000000 +Tc S + 2.9822105E-02 1.0000000 +Tc P + 1.0298030E+01 0.0838672 + 5.7213793E+00 -0.3624696 + 1.6296064E+00 0.5364946 + 9.7528623E-01 0.6183721 +Tc P + 5.3997626E-01 1.0000000 +Tc P + 2.5172025E-01 1.0000000 +Tc P + 6.4000000E-02 1.0000000 +Tc P + 2.1500000E-02 1.0000000 +Tc D + 1.8617708E+01 0.0027057 + 5.8369804E+00 -0.0359686 + 2.0921979E+00 0.2133485 + 1.0148117E+00 0.4571397 +Tc D + 4.6154215E-01 1.0000000 +Tc D + 1.9795071E-01 1.0000000 +Tc D + 7.8619872E-02 1.0000000 +Tc F + 2.3724000E+00 1.0000000 +Tc F + 7.9080000E-01 1.0000000 +Tc F + 2.6360000E-01 1.0000000 +Tc F + 8.7870000E-02 1.0000000 +Tc G + 1.3606500E+00 1.0000000 +Tc G + 4.1453000E-01 1.0000000 +Tc S + 9.9407016E-03 1.0000000 +Tc P + 7.1666667E-03 1.0000000 +END + +basis "Ru_ma-qzvpp" SPHERICAL +Ru S + 1.5000000E+01 0.4020571 + 1.3500000E+01 -0.5941717 + 7.2130869E+00 0.1254103 +Ru S + 4.5405901E+00 1.0000000 +Ru S + 1.1904974E+00 1.0000000 +Ru S + 5.4307532E-01 1.0000000 +Ru S + 1.3700563E-01 1.0000000 +Ru S + 7.3396375E-02 1.0000000 +Ru S + 3.1250715E-02 1.0000000 +Ru P + 1.1388100E+01 0.0558715 + 6.1591006E+00 -0.2580845 + 1.7320431E+00 0.4292427 + 1.0194857E+00 0.4331335 +Ru P + 5.8131419E-01 1.0000000 +Ru P + 2.7290530E-01 1.0000000 +Ru P + 6.6000000E-02 1.0000000 +Ru P + 2.2000000E-02 1.0000000 +Ru D + 1.8598248E+01 0.0031557 + 6.7883774E+00 -0.0345511 + 2.2470798E+00 0.2170857 + 1.0884195E+00 0.4283414 +Ru D + 4.9787893E-01 1.0000000 +Ru D + 2.1481968E-01 1.0000000 +Ru D + 8.5666751E-02 1.0000000 +Ru F + 2.8246600E+00 1.0000000 +Ru F + 9.4314000E-01 1.0000000 +Ru F + 3.1491000E-01 1.0000000 +Ru F + 1.0515000E-01 1.0000000 +Ru G + 1.7089400E+00 1.0000000 +Ru G + 5.3873000E-01 1.0000000 +Ru S + 1.0416905E-02 1.0000000 +Ru P + 7.3333333E-03 1.0000000 +END + +basis "Rh_ma-qzvpp" SPHERICAL +Rh S + 1.5000000E+01 0.5025806 + 1.3500000E+01 -0.7643328 + 7.4051116E+00 0.3114529 +Rh S + 4.5131696E+00 1.0000000 +Rh S + 1.3235977E+00 1.0000000 +Rh S + 6.0954145E-01 1.0000000 +Rh S + 1.8907193E-01 1.0000000 +Rh S + 8.9080451E-02 1.0000000 +Rh S + 3.4131568E-02 1.0000000 +Rh P + 1.1839425E+01 0.0597874 + 6.6953653E+00 -0.2474345 + 1.8333616E+00 0.4298700 + 1.0267932E+00 0.4254731 +Rh P + 5.8071767E-01 1.0000000 +Rh P + 2.7907753E-01 1.0000000 +Rh P + 6.7108955E-02 1.0000000 +Rh P + 2.2101542E-02 1.0000000 +Rh D + 2.6341167E+01 0.0020623 + 7.8709463E+00 -0.0172393 + 2.5989971E+00 0.1728484 + 1.2613436E+00 0.3628210 +Rh D + 5.7578408E-01 1.0000000 +Rh D + 2.4725175E-01 1.0000000 +Rh D + 9.7531210E-02 1.0000000 +Rh F + 3.2739100E+00 1.0000000 +Rh F + 1.0949900E+00 1.0000000 +Rh F + 3.6623000E-01 1.0000000 +Rh F + 1.2249000E-01 1.0000000 +Rh G + 2.0298900E+00 1.0000000 +Rh G + 6.6294000E-01 1.0000000 +Rh S + 1.1377189E-02 1.0000000 +Rh P + 7.3671807E-03 1.0000000 +END + +basis "Pd_ma-qzvpp" SPHERICAL +Pd S + 1.5262399E+01 0.4414573 + 1.3721983E+01 -0.7029301 + 4.8448286E+00 0.3609539 +Pd S + 8.7309327E+00 1.0000000 +Pd S + 1.4357564E+00 1.0000000 +Pd S + 6.6088434E-01 1.0000000 +Pd S + 2.0897213E-01 1.0000000 +Pd S + 9.1936736E-02 1.0000000 +Pd S + 3.4733480E-02 1.0000000 +Pd P + 1.2585237E+01 0.0600020 + 7.2058105E+00 -0.2402218 + 1.9558706E+00 0.4342494 + 1.0534419E+00 0.4208444 +Pd P + 5.9809390E-01 1.0000000 +Pd P + 3.0362411E-01 1.0000000 +Pd P + 8.8000000E-02 1.0000000 +Pd P + 3.0000000E-02 1.0000000 +Pd D + 2.8840986E+01 0.0021131 + 8.4584163E+00 -0.0179132 + 2.8648942E+00 0.1716551 + 1.3966489E+00 0.3614925 +Pd D + 6.3921677E-01 1.0000000 +Pd D + 2.7502320E-01 1.0000000 +Pd D + 1.0829940E-01 1.0000000 +Pd F + 3.7200000E+00 1.0000000 +Pd F + 1.2462900E+00 1.0000000 +Pd F + 4.1754000E-01 1.0000000 +Pd F + 1.3989000E-01 1.0000000 +Pd G + 2.3234500E+00 1.0000000 +Pd G + 7.8715000E-01 1.0000000 +Pd S + 1.1577827E-02 1.0000000 +Pd P + 1.0000000E-02 1.0000000 +END + +basis "Ag_ma-qzvpp" SPHERICAL +Ag S + 2.5650898E+02 0.0007322 + 1.9000000E+01 -0.1470698 + 1.4129750E+01 0.4791488 + 9.4840600E+00 -0.2693080 +Ag S + 5.5812683E+00 1.0000000 +Ag S + 1.4763753E+00 1.0000000 +Ag S + 6.6184584E-01 1.0000000 +Ag S + 1.5382172E-01 1.0000000 +Ag S + 7.9534249E-02 1.0000000 +Ag S + 3.2408625E-02 1.0000000 +Ag P + 1.3350390E+01 0.0624792 + 7.7163302E+00 -0.2439869 + 2.0864535E+00 0.4543976 + 1.0577806E+00 0.4760749 +Ag P + 5.2564428E-01 1.0000000 +Ag P + 2.3694909E-01 1.0000000 +Ag P + 6.6457980E-02 1.0000000 +Ag P + 2.1864839E-02 1.0000000 +Ag D + 3.2147961E+01 0.0034565 + 9.0323725E+00 -0.0281353 + 3.1673541E+00 0.2699949 + 1.5519381E+00 0.5766677 +Ag D + 7.1310284E-01 1.0000000 +Ag D + 3.0749742E-01 1.0000000 +Ag D + 1.2094304E-01 1.0000000 +Ag F + 4.1631100E+00 1.0000000 +Ag F + 1.3971100E+00 1.0000000 +Ag F + 4.6886000E-01 1.0000000 +Ag F + 1.5735000E-01 1.0000000 +Ag G + 2.5896000E+00 1.0000000 +Ag G + 9.1135000E-01 1.0000000 +Ag S + 1.0802875E-02 1.0000000 +Ag P + 7.2882798E-03 1.0000000 +END + +basis "Cd_ma-qzvpp" SPHERICAL +Cd S + 2.6930016E+02 0.0006269 + 1.8554269E+01 -0.4345662 + 1.6729943E+01 0.6604307 + 1.1768547E+01 -0.1179351 +Cd S + 6.1816604E+00 1.0000000 +Cd S + 1.5775744E+00 1.0000000 +Cd S + 7.1857981E-01 1.0000000 +Cd S + 1.6433138E-01 1.0000000 +Cd S + 7.6794159E-02 1.0000000 +Cd S + 3.4377200E-02 1.0000000 +Cd P + 1.4107678E+01 0.0703073 + 8.2750041E+00 -0.2647482 + 2.2507338E+00 0.4749485 + 1.1914970E+00 0.4632702 +Cd P + 6.6041258E-01 1.0000000 +Cd P + 3.3804404E-01 1.0000000 +Cd P + 9.6004038E-02 1.0000000 +Cd P + 3.3681030E-02 1.0000000 +Cd D + 3.5689193E+01 0.0044456 + 9.3407972E+00 -0.0391854 + 3.5922659E+00 0.3123597 + 1.7980677E+00 0.7116374 +Cd D + 8.4830058E-01 1.0000000 +Cd D + 3.7846493E-01 1.0000000 +Cd D + 1.5420102E-01 1.0000000 +Cd F + 4.7689900E+00 1.0000000 +Cd F + 1.5981300E+00 1.0000000 +Cd F + 5.3555000E-01 1.0000000 +Cd F + 1.7947000E-01 1.0000000 +Cd G + 2.9414200E+00 1.0000000 +Cd G + 1.0371000E+00 1.0000000 +Cd S + 1.1459067E-02 1.0000000 +Cd P + 1.1227010E-02 1.0000000 +END + +basis "In_ma-qzvpp" SPHERICAL +In S + 8.9318400E+03 0.0000190 + 1.3522200E+03 0.0001310 + 3.0339300E+02 0.0004780 + 4.5122900E+01 0.0117080 + 2.8182200E+01 -0.0873300 + 1.7604800E+01 0.2595770 + 6.9405800E+00 -0.6284710 + 4.3337700E+00 -0.1587180 + 1.9868400E+00 0.6744040 +In S + 2.0245544E+01 0.0296503 + 1.1072298E+01 -0.1474537 + 2.4929239E+00 0.5323206 +In S + 1.0438672E+00 1.0000000 +In S + 5.3244484E-01 1.0000000 +In S + 2.1211307E-01 1.0000000 +In S + 9.5475197E-02 1.0000000 +In S + 4.2357645E-02 1.0000000 +In P + 1.2923300E+02 0.0002790 + 2.9628400E+01 -0.0061710 + 1.8521100E+01 0.0469120 + 8.2853600E+00 -0.2399040 + 2.4993900E+00 0.4298110 + 1.3221600E+00 0.4861010 + 6.8870700E-01 0.2220370 +In P + 1.3248633E+01 -0.0182030 + 3.0240161E+00 0.3147694 + 1.0805448E+00 0.7191965 +In P + 3.3353582E-01 1.0000000 +In P + 1.5403760E-01 1.0000000 +In P + 6.5770425E-02 1.0000000 +In P + 2.7642180E-02 1.0000000 +In D + 1.3181132E+02 0.0002228 + 3.7030876E+01 0.0019331 + 1.1378665E+01 -0.0178703 + 6.4488212E+00 0.0229534 + 3.4878752E+00 0.1753675 + 1.9912338E+00 0.2928883 + 1.1306610E+00 0.3101896 + 6.3074843E-01 0.2424765 +In D + 3.3856464E-01 1.0000000 +In D + 1.7026199E-01 1.0000000 +In D + 6.9200000E-02 1.0000000 +In F + 3.9210000E-01 1.0000000 +In F + 1.5600000E-01 1.0000000 +In F + 1.3983200E+00 1.0000000 +In F + 4.1949600E+00 1.0000000 +In G + 3.4190000E-01 1.0000000 +In S + 1.4119215E-02 1.0000000 +In P + 9.2140601E-03 1.0000000 +END + +basis "Sn_ma-qzvpp" SPHERICAL +Sn S + 1.1606900E+04 0.0000290 + 1.7548000E+03 0.0002060 + 3.9717800E+02 0.0008070 + 9.0299000E+01 0.0024710 + 3.1489000E+01 -0.0400250 + 1.9668500E+01 0.1631520 + 7.0675900E+00 -0.5569830 + 4.4149000E+00 -0.1699320 + 2.1635600E+00 0.6510280 +Sn S + 2.0197961E+01 0.0223939 + 1.0880108E+01 -0.1433076 + 2.7745387E+00 0.5327853 +Sn S + 1.1440978E+00 1.0000000 +Sn S + 5.8550056E-01 1.0000000 +Sn S + 2.5317090E-01 1.0000000 +Sn S + 1.1599462E-01 1.0000000 +Sn S + 5.2233584E-02 1.0000000 +Sn P + 1.9549500E+02 0.0002580 + 1.8256300E+01 0.0443410 + 1.1409400E+01 -0.1091420 + 6.9056700E+00 -0.1386060 + 2.9820600E+00 0.3437430 + 1.6084300E+00 0.5182710 + 8.3176700E-01 0.2787060 +Sn P + 1.3304066E+01 -0.0206948 + 3.4193504E+00 0.3365459 + 1.2382900E+00 0.7139776 +Sn P + 3.9265300E-01 1.0000000 +Sn P + 1.9313060E-01 1.0000000 +Sn P + 8.6443519E-02 1.0000000 +Sn P + 3.7350685E-02 1.0000000 +Sn D + 1.4382134E+02 0.0002617 + 4.1039941E+01 0.0021562 + 1.1508999E+01 -0.0247713 + 8.4312613E+00 0.0290222 + 4.0180001E+00 0.1617134 + 2.3122022E+00 0.2921352 + 1.3168563E+00 0.3224104 + 7.3729127E-01 0.2462943 +Sn D + 4.0109473E-01 1.0000000 +Sn D + 2.0593355E-01 1.0000000 +Sn D + 8.6600000E-02 1.0000000 +Sn F + 4.3150000E-01 1.0000000 +Sn F + 1.7720000E-01 1.0000000 +Sn F + 1.5915400E+00 1.0000000 +Sn F + 4.7988894E+00 1.0000000 +Sn G + 3.7740000E-01 1.0000000 +Sn S + 1.7411195E-02 1.0000000 +Sn P + 1.2450228E-02 1.0000000 +END + +basis "Sb_ma-qzvpp" SPHERICAL +Sb S + 1.2339317E+04 0.0000385 + 1.8547043E+03 0.0002770 + 4.1844442E+02 0.0011162 + 9.6965111E+01 0.0028828 + 2.8537960E+01 -0.0605564 + 1.7862907E+01 0.2798884 + 8.4541755E+00 -0.5474848 + 5.2813981E+00 -0.3033629 + 2.3194619E+00 0.6809328 +Sb S + 2.5336267E+01 0.0224144 + 1.2477043E+01 -0.1473781 + 3.0723143E+00 0.5327847 +Sb S + 1.2167512E+00 1.0000000 +Sb S + 6.0174775E-01 1.0000000 +Sb S + 2.8323936E-01 1.0000000 +Sb S + 1.3221766E-01 1.0000000 +Sb S + 6.0986719E-02 1.0000000 +Sb P + 1.6289300E+02 0.0003750 + 3.0399600E+01 -0.0047980 + 1.9000400E+01 0.0547310 + 9.3225600E+00 -0.2552840 + 3.0166800E+00 0.3453770 + 1.8621900E+00 0.4048330 + 1.1033100E+00 0.3259220 +Sb P + 1.2665326E+01 -0.0206948 + 3.3473443E+00 0.2687841 + 1.1722159E+00 0.7259052 +Sb P + 5.8886745E-01 1.0000000 +Sb P + 2.5014250E-01 1.0000000 +Sb P + 1.1120161E-01 1.0000000 +Sb P + 4.8206685E-02 1.0000000 +Sb D + 1.4261790E+02 0.0003469 + 4.0920334E+01 0.0027418 + 1.0854521E+01 -0.0338474 + 8.3926458E+00 0.0427540 + 4.1806878E+00 0.1654510 + 2.5346474E+00 0.2682198 + 1.5175456E+00 0.3148208 + 8.6799626E-01 0.2548591 +Sb D + 4.7323071E-01 1.0000000 +Sb D + 2.4111763E-01 1.0000000 +Sb D + 1.0080000E-01 1.0000000 +Sb F + 4.8490000E-01 1.0000000 +Sb F + 2.0490000E-01 1.0000000 +Sb F + 1.7880600E+00 1.0000000 +Sb F + 5.6265581E+00 1.0000000 +Sb G + 4.2340000E-01 1.0000000 +Sb S + 2.0328906E-02 1.0000000 +Sb P + 1.6068895E-02 1.0000000 +END + +basis "Te_ma-qzvpp" SPHERICAL +Te S + 1.5746300E+04 0.0000540 + 2.3692500E+03 0.0003980 + 5.3586000E+02 0.0016620 + 1.4188500E+02 0.0036360 + 2.7819700E+01 -0.0584270 + 1.7387900E+01 0.3665200 + 1.0865600E+01 -0.3975890 + 6.5688500E+00 -0.5191750 + 2.4013900E+00 0.6876520 +Te S + 2.9383253E+01 0.0300798 + 1.5946408E+01 -0.1363163 + 3.6679903E+00 0.5346757 +Te S + 1.2865442E+00 1.0000000 +Te S + 6.3533595E-01 1.0000000 +Te S + 2.9807786E-01 1.0000000 +Te S + 1.4061249E-01 1.0000000 +Te S + 6.5660656E-02 1.0000000 +Te P + 7.5022200E+02 0.0000520 + 1.6396100E+02 0.0004100 + 1.6922700E+01 0.0833870 + 1.0575500E+01 -0.2682120 + 5.7046200E+00 -0.0229320 + 2.9802200E+00 0.4955480 + 1.5197000E+00 0.5145220 +Te P + 1.3925457E+01 -0.0213368 + 4.2323767E+00 0.2243396 + 1.4547631E+00 0.7319853 +Te P + 7.5528784E-01 1.0000000 +Te P + 3.1829451E-01 1.0000000 +Te P + 1.3721831E-01 1.0000000 +Te P + 5.7099171E-02 1.0000000 +Te D + 1.4630727E+02 0.0004382 + 4.2243859E+01 0.0033559 + 9.9155378E+00 -0.1115719 + 8.9949644E+00 0.1326957 + 4.1376628E+00 0.2157404 + 2.3659339E+00 0.3258368 + 1.3736142E+00 0.3068592 + 7.9846379E-01 0.1944524 +Te D + 4.5685175E-01 1.0000000 +Te D + 2.5022748E-01 1.0000000 +Te D + 1.1560000E-01 1.0000000 +Te F + 5.1840000E-01 1.0000000 +Te F + 2.1350000E-01 1.0000000 +Te F + 1.9347800E+00 1.0000000 +Te F + 5.8043400E+00 1.0000000 +Te G + 4.2940000E-01 1.0000000 +Te S + 2.1886885E-02 1.0000000 +Te P + 1.9033057E-02 1.0000000 +END + +basis "I_ma-qzvpp" SPHERICAL +I S + 1.6788400E+04 0.0000410 + 2.5266400E+03 0.0003030 + 5.7198400E+02 0.0012470 + 1.5043400E+02 0.0026590 + 2.9540500E+01 -0.0531900 + 1.8457100E+01 0.3400960 + 1.1528600E+01 -0.3523550 + 7.0828900E+00 -0.5413850 + 2.5040500E+00 0.7157490 +I S + 2.5058618E+01 0.0408978 + 1.5621979E+01 -0.1426967 + 3.3536325E+00 0.5291632 +I S + 1.3540145E+00 1.0000000 +I S + 6.7430473E-01 1.0000000 +I S + 3.2727137E-01 1.0000000 +I S + 1.5749364E-01 1.0000000 +I S + 7.4377728E-02 1.0000000 +I P + 6.5627400E+02 0.0000910 + 1.4923200E+02 0.0006130 + 1.9015300E+01 0.0599230 + 1.0737800E+01 -0.2492580 + 6.4420800E+00 -0.0043750 + 3.0920300E+00 0.5139990 + 1.5787400E+00 0.5072130 +I P + 1.5660512E+01 -0.0221438 + 4.9250670E+00 0.2351806 + 1.6692320E+00 0.7315393 +I P + 7.7817898E-01 1.0000000 +I P + 3.5608844E-01 1.0000000 +I P + 1.5493243E-01 1.0000000 +I P + 6.4666212E-02 1.0000000 +I D + 3.1822408E+02 0.0001095 + 9.5810227E+01 0.0009192 + 3.5322295E+01 0.0047917 + 1.3107448E+01 -0.0162805 + 6.2949153E+00 0.0908896 + 3.6826101E+00 0.2748354 + 2.0858951E+00 0.3606790 + 1.1644342E+00 0.2838400 +I D + 6.3180613E-01 1.0000000 +I D + 3.2215085E-01 1.0000000 +I D + 1.3490000E-01 1.0000000 +I F + 5.8780000E-01 1.0000000 +I F + 2.5000000E-01 1.0000000 +I F + 2.1780000E+00 1.0000000 +I F + 6.4253614E+00 1.0000000 +I G + 4.7390000E-01 1.0000000 +I S + 2.4792576E-02 1.0000000 +I P + 2.1555404E-02 1.0000000 +END + +basis "Xe_ma-qzvpp" SPHERICAL +Xe S + 1.8774300E+04 0.0000680 + 2.8248100E+03 0.0005010 + 6.4008800E+02 0.0020970 + 1.7261600E+02 0.0044930 + 2.9516900E+01 -0.0471510 + 1.8444800E+01 0.3740330 + 1.1523800E+01 -0.5128260 + 6.6189000E+00 -0.4786240 + 2.9955200E+00 0.5964710 +Xe S + 2.7052172E+01 0.1118961 + 2.0940622E+01 -0.2405542 + 6.0024591E+00 0.5145208 +Xe S + 1.6532587E+00 1.0000000 +Xe S + 8.7553889E-01 1.0000000 +Xe S + 4.1033617E-01 1.0000000 +Xe S + 1.9493586E-01 1.0000000 +Xe S + 9.0171093E-02 1.0000000 +Xe P + 6.1333100E+02 0.0001380 + 1.4171000E+02 0.0008530 + 2.0310600E+01 0.0550240 + 1.1033100E+01 -0.2529880 + 6.8951300E+00 0.0097460 + 3.2416600E+00 0.5267970 + 1.6653500E+00 0.5018320 +Xe P + 1.8388908E+01 -0.0245144 + 6.1139045E+00 0.2526567 + 1.8729816E+00 0.7293833 +Xe P + 8.2004666E-01 1.0000000 +Xe P + 3.9552648E-01 1.0000000 +Xe P + 1.7445510E-01 1.0000000 +Xe P + 7.3389993E-02 1.0000000 +Xe D + 3.1566107E+02 0.0001424 + 9.5553874E+01 0.0011708 + 3.5451236E+01 0.0058783 + 1.3153211E+01 -0.0167642 + 6.3847330E+00 0.1155842 + 3.6968166E+00 0.3037592 + 2.0976070E+00 0.3603773 + 1.1951247E+00 0.2481343 +Xe D + 6.8431725E-01 1.0000000 +Xe D + 3.7710480E-01 1.0000000 +Xe D + 1.6760000E-01 1.0000000 +Xe F + 6.6190000E-01 1.0000000 +Xe F + 2.9790000E-01 1.0000000 +Xe F + 2.4323000E+00 1.0000000 +Xe F + 7.2077392E+00 1.0000000 +Xe G + 5.2780000E-01 1.0000000 +Xe S + 3.0057031E-02 1.0000000 +Xe P + 2.4463331E-02 1.0000000 +END + +basis "Cs_ma-qzvpp" SPHERICAL +Cs S + 5.8684830E+00 0.1290663 + 4.3741039E+00 -0.3438045 + 1.7951201E+00 0.6993735 +Cs S + 3.7816941E-01 1.0000000 +Cs S + 1.6624693E-01 1.0000000 +Cs S + 2.7763176E-02 1.0000000 +Cs S + 1.6113006E-02 1.0000000 +Cs S + 1.0996109E-02 1.0000000 +Cs P + 4.2749776E+00 0.0455953 + 1.9639316E+00 -0.2503113 + 4.7666322E-01 0.5566011 +Cs P + 2.1736719E-01 1.0000000 +Cs P + 9.7276294E-02 1.0000000 +Cs P + 2.6770518E-02 1.0000000 +Cs P + 1.0845412E-02 1.0000000 +Cs D + 2.0091044E+00 -0.0034453 + 3.5778351E-01 0.2268660 +Cs D + 1.1070568E-01 1.0000000 +Cs D + 3.3216215E-02 1.0000000 +Cs D + 1.1409381E-02 1.0000000 +Cs F + 7.0000000E-02 1.0000000 +Cs F + 3.4933000E-01 1.0000000 +Cs F + 8.4693000E-01 1.0000000 +Cs S + 3.6653696E-03 1.0000000 +Cs P + 3.6151374E-03 1.0000000 +END + +basis "Ba_ma-qzvpp" SPHERICAL +Ba S + 5.7000000E+00 1.3292982 + 5.2043612E+00 -1.7367497 +Ba S + 2.1475437E+00 1.0000000 +Ba S + 4.1033661E-01 1.0000000 +Ba S + 1.8393533E-01 1.0000000 +Ba S + 7.2521217E-02 1.0000000 +Ba S + 3.4526335E-02 1.0000000 +Ba S + 1.6157892E-02 1.0000000 +Ba P + 5.6000000E+00 0.5138503 + 5.1104879E+00 -0.7052924 + 2.5006545E+00 0.4282233 + 5.1947995E-01 -0.5712598 +Ba P + 2.4536995E-01 1.0000000 +Ba P + 1.1256057E-01 1.0000000 +Ba P + 3.4917622E-02 1.0000000 +Ba P + 1.6320066E-02 1.0000000 +Ba D + 2.7000000E+00 0.1437207 + 2.3460741E+00 -0.1956535 + 3.9553543E-01 0.2996306 +Ba D + 1.2967936E-01 1.0000000 +Ba D + 4.0463067E-02 1.0000000 +Ba F + 8.7880000E-02 1.0000000 +Ba F + 3.6590000E-01 1.0000000 +Ba F + 8.7310000E-01 1.0000000 +Ba S + 5.3859640E-03 1.0000000 +Ba P + 5.4400219E-03 1.0000000 +END + +basis "La_ma-qzvpp" SPHERICAL +La S + 2.6077272E+01 0.0023199 + 5.7127838E+00 -0.2978772 + 4.4057848E+00 0.7002272 +La S + 2.1315326E+00 1.0000000 +La S + 4.9385809E-01 1.0000000 +La S + 2.3595688E-01 1.0000000 +La S + 6.3593490E-02 1.0000000 +La S + 3.1545395E-02 1.0000000 +La S + 1.5777655E-02 1.0000000 +La P + 6.0000000E+00 -0.0113980 + 3.6808192E+00 0.1467504 + 2.3265462E+00 -0.3558182 + 6.4342630E-01 0.4583496 +La P + 3.3584282E-01 1.0000000 +La P + 1.6519052E-01 1.0000000 +La P + 5.6715972E-02 1.0000000 +La P + 2.2100825E-02 1.0000000 +La D + 1.2000000E+00 -0.3580348 + 1.0239524E+00 0.4048373 + 3.7508490E-01 0.3764964 +La D + 1.7161940E-01 1.0000000 +La D + 7.8780423E-02 1.0000000 +La D + 3.5000048E-02 1.0000000 +La F + 6.5580000E-01 1.0000000 +La F + 2.5683000E-01 1.0000000 +La F + 1.0058000E-01 1.0000000 +La G + 3.3218000E-01 1.0000000 +La G + 1.3538000E-01 1.0000000 +La S + 5.2592184E-03 1.0000000 +La P + 7.3669416E-03 1.0000000 +END + +basis "Ce_ma-qzvpp" SPHERICAL +Ce S + 1.7184979E+05 0.0000014 + 2.5914633E+04 0.0000125 + 6.0522889E+03 0.0000469 + 1.6779296E+03 0.0002681 + 5.5823807E+02 0.0003455 + 1.6461473E+02 0.0023438 +Ce S + 3.5766725E+01 1.0000000 +Ce S + 2.4718526E+01 1.0000000 +Ce S + 1.2178336E+01 1.0000000 +Ce S + 2.9724445E+00 1.0000000 +Ce S + 1.5372971E+00 1.0000000 +Ce S + 6.6596907E-01 1.0000000 +Ce S + 3.0207586E-01 1.0000000 +Ce S + 7.5509807E-02 1.0000000 +Ce S + 3.9293302E-02 1.0000000 +Ce S + 1.6476593E-02 1.0000000 +Ce P + 3.7859600E+03 0.0000054 + 1.0370312E+03 0.0000661 + 3.6205106E+02 0.0001700 + 1.2643025E+02 0.0011842 + 3.1945337E+01 -0.0720851 + 2.7731995E+01 0.1455418 + 1.2868416E+01 -0.3439367 + 7.4424644E+00 0.8443283 + 3.7758149E+00 0.6048545 +Ce P + 2.0117640E+01 0.0872529 + 1.1746761E+01 -0.2754018 +Ce P + 7.4414519E+00 1.0000000 +Ce P + 1.9466560E+00 1.0000000 +Ce P + 8.9760942E-01 1.0000000 +Ce P + 4.3115880E-01 1.0000000 +Ce P + 1.9644893E-01 1.0000000 +Ce P + 6.7000000E-02 1.0000000 +Ce P + 3.0000000E-02 1.0000000 +Ce D + 5.8349490E+02 0.0000514 + 1.7265273E+02 0.0003414 + 8.1034652E+01 0.0012874 + 2.5794017E+01 0.0327032 + 1.9282414E+01 -0.0672584 + 5.8682533E+00 0.3181760 +Ce D + 2.9553123E+00 1.0000000 +Ce D + 1.4218777E+00 1.0000000 +Ce D + 5.9870682E-01 1.0000000 +Ce D + 2.2659352E-01 1.0000000 +Ce D + 7.7067181E-02 1.0000000 +Ce F + 1.4770956E+02 0.0022109 + 5.1341400E+01 0.0297350 + 2.2778149E+01 0.1338476 + 1.1017851E+01 0.2984431 + 5.6372338E+00 0.4984818 + 2.9619891E+00 0.6250440 +Ce F + 1.5059959E+00 1.0000000 +Ce F + 7.1613746E-01 1.0000000 +Ce F + 3.2658877E-01 1.0000000 +Ce F + 1.3555739E-01 1.0000000 +Ce G + 1.9451800E+01 0.0021990 + 8.6013000E+00 0.0374280 + 3.8049000E+00 0.0303780 + 1.6176000E+00 0.3556640 +Ce G + 6.3640000E-01 1.0000000 +Ce G + 2.1640000E-01 1.0000000 +Ce H + 1.2000000E+00 1.0000000 +Ce S + 5.4921976E-03 1.0000000 +Ce P + 1.0000000E-02 1.0000000 +END + +basis "Pr_ma-qzvpp" SPHERICAL +Pr S + 1.7187836E+05 0.0000024 + 2.5919313E+04 0.0000210 + 6.0430464E+03 0.0000820 + 1.6863772E+03 0.0004336 + 5.5708179E+02 0.0006876 + 1.7326962E+02 0.0028193 +Pr S + 3.7508684E+01 1.0000000 +Pr S + 2.5608334E+01 1.0000000 +Pr S + 1.2761542E+01 1.0000000 +Pr S + 3.1513711E+00 1.0000000 +Pr S + 1.6380689E+00 1.0000000 +Pr S + 6.9424991E-01 1.0000000 +Pr S + 3.1393019E-01 1.0000000 +Pr S + 7.5158843E-02 1.0000000 +Pr S + 3.9097150E-02 1.0000000 +Pr S + 1.5986384E-02 1.0000000 +Pr P + 3.7862449E+03 0.0000099 + 1.0376260E+03 0.0000921 + 3.6155334E+02 0.0002968 + 1.2720648E+02 0.0016597 + 3.2715092E+01 -0.0502726 + 2.8054311E+01 0.1179135 + 1.3070424E+01 -0.3401196 + 7.4431255E+00 0.1209490 + 3.7849423E+00 0.6245294 +Pr P + 2.4161348E+01 0.0646035 + 1.1607939E+01 -0.2591926 + 7.6265006E+00 -0.0816956 +Pr P + 1.9449461E+00 1.0000000 +Pr P + 8.9713301E-01 1.0000000 +Pr P + 4.2876710E-01 1.0000000 +Pr P + 1.9620466E-01 1.0000000 +Pr P + 6.7000000E-02 1.0000000 +Pr P + 3.0000000E-02 1.0000000 +Pr D + 6.0497646E+02 0.0000576 + 1.7612719E+02 0.0006636 + 7.8533828E+01 0.0009695 + 4.1783873E+01 0.0071906 + 1.4529399E+01 -0.0435478 + 6.7887748E+00 0.2726414 +Pr D + 3.3674123E+00 1.0000000 +Pr D + 1.5954621E+00 1.0000000 +Pr D + 6.7274523E-01 1.0000000 +Pr D + 2.4808232E-01 1.0000000 +Pr D + 8.2279537E-02 1.0000000 +Pr F + 1.5760713E+02 0.0021597 + 5.8754841E+01 0.0233895 + 2.7220518E+01 0.1131226 + 1.3336410E+01 0.2780709 + 6.6891249E+00 0.5083973 + 3.3698769E+00 0.6755107 +Pr F + 1.6945270E+00 1.0000000 +Pr F + 8.3728687E-01 1.0000000 +Pr F + 3.9821524E-01 1.0000000 +Pr F + 1.7174854E-01 1.0000000 +Pr G + 1.9873100E+01 0.0058380 + 8.9102000E+00 0.0432480 + 3.9977000E+00 0.0722690 + 1.7285000E+00 0.3478340 +Pr G + 6.9360000E-01 1.0000000 +Pr G + 2.4180000E-01 1.0000000 +Pr H + 1.4000000E+00 1.0000000 +Pr S + 5.3287945E-03 1.0000000 +Pr P + 1.0000000E-02 1.0000000 +END + +basis "Nd_ma-qzvpp" SPHERICAL +Nd S + 1.7186072E+05 0.0000046 + 2.5925918E+04 0.0000384 + 6.0160986E+03 0.0001636 + 1.7028785E+03 0.0007559 + 5.5581991E+02 0.0014405 + 1.8545671E+02 0.0038749 +Nd S + 4.0387765E+01 1.0000000 +Nd S + 2.6419475E+01 1.0000000 +Nd S + 1.3166099E+01 1.0000000 +Nd S + 3.4442717E+00 1.0000000 +Nd S + 1.8593114E+00 1.0000000 +Nd S + 7.3734049E-01 1.0000000 +Nd S + 3.3516603E-01 1.0000000 +Nd S + 7.6102074E-02 1.0000000 +Nd S + 3.7665453E-02 1.0000000 +Nd S + 1.5403095E-02 1.0000000 +Nd P + 3.7861487E+03 0.0000163 + 1.0394322E+03 0.0001333 + 3.6078475E+02 0.0004919 + 1.2805333E+02 0.0023662 + 3.3613552E+01 -0.0285862 + 2.8430204E+01 0.0887579 + 1.3207453E+01 -0.3316409 + 7.4494413E+00 0.1625642 + 3.7965194E+00 0.6305542 +Nd P + 2.7205212E+01 0.0516159 + 1.1989543E+01 -0.2325545 + 7.4580176E+00 -0.1014718 +Nd P + 1.9452689E+00 1.0000000 +Nd P + 8.9684659E-01 1.0000000 +Nd P + 4.2075595E-01 1.0000000 +Nd P + 1.8940145E-01 1.0000000 +Nd P + 6.7000000E-02 1.0000000 +Nd P + 3.0000000E-02 1.0000000 +Nd D + 5.9971962E+02 0.0000873 + 1.8649201E+02 0.0008162 + 7.8459243E+01 0.0016080 + 4.5079409E+01 0.0081295 + 1.2096127E+01 -0.0515053 + 7.2614876E+00 0.3013394 +Nd D + 3.5030250E+00 1.0000000 +Nd D + 1.6774414E+00 1.0000000 +Nd D + 7.4667541E-01 1.0000000 +Nd D + 2.3403896E-01 1.0000000 +Nd D + 7.7755688E-02 1.0000000 +Nd F + 1.5712918E+02 0.0026375 + 5.8663876E+01 0.0269481 + 2.7234219E+01 0.1294863 + 1.3305862E+01 0.3070074 + 6.7268800E+00 0.5306021 + 3.3797928E+00 0.6997793 +Nd F + 1.6770057E+00 1.0000000 +Nd F + 8.3613710E-01 1.0000000 +Nd F + 4.0537424E-01 1.0000000 +Nd F + 1.7130586E-01 1.0000000 +Nd G + 2.0170000E+01 0.0103580 + 9.0999000E+00 0.0586190 + 4.1085000E+00 0.1144350 + 1.7914000E+00 0.4114890 +Nd G + 7.2580000E-01 1.0000000 +Nd G + 2.5620000E-01 1.0000000 +Nd H + 1.6000000E+00 1.0000000 +Nd S + 5.1343649E-03 1.0000000 +Nd P + 1.0000000E-02 1.0000000 +END + +basis "Pm_ma-qzvpp" SPHERICAL +Pm S + 1.7185715E+05 0.0000093 + 2.5926774E+04 0.0000725 + 6.0145503E+03 0.0003408 + 1.7042977E+03 0.0013939 + 5.5362270E+02 0.0031432 + 1.8636065E+02 0.0059539 +Pm S + 4.0979327E+01 1.0000000 +Pm S + 2.6943620E+01 1.0000000 +Pm S + 1.3920657E+01 1.0000000 +Pm S + 3.5125058E+00 1.0000000 +Pm S + 1.8577816E+00 1.0000000 +Pm S + 7.3977801E-01 1.0000000 +Pm S + 3.3486572E-01 1.0000000 +Pm S + 7.6278739E-02 1.0000000 +Pm S + 3.7612602E-02 1.0000000 +Pm S + 1.5384156E-02 1.0000000 +Pm P + 3.7858366E+03 0.0000188 + 1.0406230E+03 0.0000583 + 3.5972533E+02 0.0005320 + 1.2949743E+02 0.0010683 + 3.3998828E+01 0.0055300 + 2.8652863E+01 0.0151209 + 1.3632479E+01 -0.1458145 + 7.4715376E+00 0.1174878 + 3.8117016E+00 0.3699068 +Pm P + 2.7458309E+01 0.0532913 + 1.2656920E+01 -0.2283245 + 7.4770689E+00 -0.0714011 +Pm P + 1.9400892E+00 1.0000000 +Pm P + 8.9762577E-01 1.0000000 +Pm P + 4.1905960E-01 1.0000000 +Pm P + 1.8823218E-01 1.0000000 +Pm P + 6.7000000E-02 1.0000000 +Pm P + 3.0000000E-02 1.0000000 +Pm D + 5.9574009E+02 0.0001120 + 1.9309696E+02 0.0010970 + 8.0046899E+01 0.0031080 + 4.1801970E+01 0.0119025 + 9.2841222E+00 -0.0000483 + 6.5618796E+00 0.3531302 +Pm D + 3.1767952E+00 1.0000000 +Pm D + 1.4787694E+00 1.0000000 +Pm D + 5.9578037E-01 1.0000000 +Pm D + 2.2208073E-01 1.0000000 +Pm D + 7.5915004E-02 1.0000000 +Pm F + 1.5781345E+02 0.0031557 + 5.8276131E+01 0.0332493 + 2.7355506E+01 0.1435308 + 1.3394670E+01 0.3363199 + 6.7682756E+00 0.5541246 + 3.3641992E+00 0.7349262 +Pm F + 1.6780795E+00 1.0000000 +Pm F + 8.3825579E-01 1.0000000 +Pm F + 4.0765542E-01 1.0000000 +Pm F + 1.7542717E-01 1.0000000 +Pm G + 2.0494900E+01 0.0119510 + 9.3103000E+00 0.0561730 + 4.2351000E+00 0.1183800 + 1.8604000E+00 0.3390650 +Pm G + 7.5850000E-01 1.0000000 +Pm G + 2.6920000E-01 1.0000000 +Pm H + 1.8000000E+00 1.0000000 +Pm S + 5.1280522E-03 1.0000000 +Pm P + 1.0000000E-02 1.0000000 +END + +basis "Sm_ma-qzvpp" SPHERICAL +Sm S + 1.7185623E+05 0.0000317 + 2.5929375E+04 0.0002447 + 6.0124448E+03 0.0011839 + 1.7066814E+03 0.0045810 + 5.5187956E+02 0.0113713 + 1.8730529E+02 0.0165139 +Sm S + 4.1322643E+01 1.0000000 +Sm S + 2.7203169E+01 1.0000000 +Sm S + 1.4476915E+01 1.0000000 +Sm S + 3.5984106E+00 1.0000000 +Sm S + 1.8529381E+00 1.0000000 +Sm S + 7.4432558E-01 1.0000000 +Sm S + 3.3461767E-01 1.0000000 +Sm S + 7.6305944E-02 1.0000000 +Sm S + 3.7600575E-02 1.0000000 +Sm S + 1.5383903E-02 1.0000000 +Sm P + 3.7865610E+03 0.0000401 + 1.0419553E+03 0.0001826 + 3.5924564E+02 0.0012149 + 1.3034275E+02 0.0031089 + 3.4579510E+01 0.0231342 + 2.8758372E+01 0.0246856 + 1.3753271E+01 -0.3084434 + 7.4845402E+00 0.2835952 + 3.7945569E+00 0.6478393 +Sm P + 2.9129412E+01 0.0533155 + 1.3169109E+01 -0.2436689 +Sm P + 8.0256579E+00 1.0000000 +Sm P + 1.9197648E+00 1.0000000 +Sm P + 8.9358122E-01 1.0000000 +Sm P + 4.1278930E-01 1.0000000 +Sm P + 1.8302723E-01 1.0000000 +Sm P + 6.7000000E-02 1.0000000 +Sm P + 3.0000000E-02 1.0000000 +Sm D + 5.9590046E+02 0.0001665 + 1.9402046E+02 0.0012801 + 8.2125868E+01 0.0051291 + 3.6941432E+01 0.0180769 + 9.3511641E+00 0.0805821 + 5.9914726E+00 0.3426979 +Sm D + 3.0847646E+00 1.0000000 +Sm D + 1.4757523E+00 1.0000000 +Sm D + 6.1945198E-01 1.0000000 +Sm D + 2.2050238E-01 1.0000000 +Sm D + 7.5903176E-02 1.0000000 +Sm F + 1.5813348E+02 0.0033625 + 5.8144649E+01 0.0343324 + 2.7363077E+01 0.1420438 + 1.3558383E+01 0.3180666 + 6.7214526E+00 0.5343573 + 3.3444430E+00 0.6255074 +Sm F + 1.6835555E+00 1.0000000 +Sm F + 8.3986806E-01 1.0000000 +Sm F + 4.0452337E-01 1.0000000 +Sm F + 1.7520269E-01 1.0000000 +Sm G + 2.0623400E+01 0.0164050 + 9.3855000E+00 0.0675510 + 4.2790000E+00 0.1454720 + 1.8883000E+00 0.3532230 +Sm G + 7.7480000E-01 1.0000000 +Sm G + 2.7760000E-01 1.0000000 +Sm H + 2.0000000E+00 1.0000000 +Sm S + 5.1279675E-03 1.0000000 +Sm P + 1.0000000E-02 1.0000000 +END + +basis "Eu_ma-qzvpp" SPHERICAL +Eu S + 1.7170353E+05 0.0000318 + 2.5966106E+04 0.0002457 + 5.9302498E+03 0.0012146 + 1.7195689E+03 0.0043401 + 5.6500399E+02 0.0109605 + 1.9129177E+02 0.0151518 +Eu S + 4.3504036E+01 1.0000000 +Eu S + 2.9057543E+01 1.0000000 +Eu S + 1.5074759E+01 1.0000000 +Eu S + 3.7902973E+00 1.0000000 +Eu S + 1.9535100E+00 1.0000000 +Eu S + 7.7115623E-01 1.0000000 +Eu S + 3.4486410E-01 1.0000000 +Eu S + 7.7328980E-02 1.0000000 +Eu S + 3.7255496E-02 1.0000000 +Eu S + 1.5015258E-02 1.0000000 +Eu P + 3.7857622E+03 0.0000477 + 1.0432239E+03 0.0003331 + 3.5966994E+02 0.0014372 + 1.3023690E+02 0.0054768 + 3.4669966E+01 0.0231508 + 2.8890692E+01 0.0246155 + 1.3798615E+01 -0.3081876 + 7.5409236E+00 0.2868841 + 3.7688038E+00 0.6486775 +Eu P + 2.8234618E+01 0.0517633 + 1.2907975E+01 -0.2359943 + 7.5328604E+00 -0.0302380 +Eu P + 1.8972535E+00 1.0000000 +Eu P + 8.8152066E-01 1.0000000 +Eu P + 4.0987847E-01 1.0000000 +Eu P + 1.8076994E-01 1.0000000 +Eu P + 6.7000000E-02 1.0000000 +Eu P + 3.0000000E-02 1.0000000 +Eu D + 5.9947432E+02 0.0001942 + 2.0226997E+02 0.0014646 + 8.0126285E+01 0.0069580 + 3.5424187E+01 0.0213604 + 9.4853008E+00 0.1164010 + 5.9107203E+00 0.3400056 +Eu D + 3.1499951E+00 1.0000000 +Eu D + 1.5208282E+00 1.0000000 +Eu D + 6.1240288E-01 1.0000000 +Eu D + 2.2658169E-01 1.0000000 +Eu D + 7.6230866E-02 1.0000000 +Eu F + 1.5874702E+02 0.0038075 + 5.8145753E+01 0.0384565 + 2.7246908E+01 0.1561775 + 1.3541561E+01 0.3359948 + 6.7176078E+00 0.5540554 + 3.3193943E+00 0.6250802 +Eu F + 1.6790647E+00 1.0000000 +Eu F + 8.4528081E-01 1.0000000 +Eu F + 4.0624152E-01 1.0000000 +Eu F + 1.7675897E-01 1.0000000 +Eu G + 2.0736600E+01 0.0265160 + 9.4479000E+00 0.0990660 + 4.3149000E+00 0.2133780 + 1.9121000E+00 0.4537130 +Eu G + 7.8970000E-01 1.0000000 +Eu G + 2.8590000E-01 1.0000000 +Eu H + 2.2000000E+00 1.0000000 +Eu S + 5.0050859E-03 1.0000000 +Eu P + 1.0000000E-02 1.0000000 +END + +basis "Gd_ma-qzvpp" SPHERICAL +Gd S + 1.7171283E+05 0.0000448 + 2.5910933E+04 0.0003422 + 5.9590333E+03 0.0016885 + 1.7035981E+03 0.0061585 + 5.6154309E+02 0.0144805 + 1.9642318E+02 0.0193509 +Gd S + 4.4755001E+01 1.0000000 +Gd S + 3.0153000E+01 1.0000000 +Gd S + 1.6005583E+01 1.0000000 +Gd S + 3.9024194E+00 1.0000000 +Gd S + 1.9662801E+00 1.0000000 +Gd S + 7.8491334E-01 1.0000000 +Gd S + 3.5063177E-01 1.0000000 +Gd S + 7.7533598E-02 1.0000000 +Gd S + 3.7070769E-02 1.0000000 +Gd S + 1.4978912E-02 1.0000000 +Gd P + 3.7866467E+03 0.0000692 + 1.0392658E+03 0.0004096 + 3.6763139E+02 0.0019731 + 1.2946600E+02 0.0070526 + 3.5570767E+01 0.0340641 + 2.8900601E+01 0.0090916 + 1.3808878E+01 -0.2979481 + 7.5624573E+00 0.3175583 + 3.7494832E+00 0.6503358 +Gd P + 2.7781089E+01 0.0466049 + 1.2485307E+01 -0.2477311 + 7.7172814E+00 0.0004104 +Gd P + 1.8517115E+00 1.0000000 +Gd P + 8.8099920E-01 1.0000000 +Gd P + 4.0652675E-01 1.0000000 +Gd P + 1.7650916E-01 1.0000000 +Gd P + 6.7000000E-02 1.0000000 +Gd P + 3.0000000E-02 1.0000000 +Gd D + 6.2877695E+02 0.0002486 + 2.0462686E+02 0.0018277 + 8.3313078E+01 0.0086601 + 3.5555436E+01 0.0291112 + 1.2005237E+01 0.0791498 + 6.4446292E+00 0.3762154 +Gd D + 3.2608662E+00 1.0000000 +Gd D + 1.5660274E+00 1.0000000 +Gd D + 6.4470122E-01 1.0000000 +Gd D + 2.4004895E-01 1.0000000 +Gd D + 8.1180081E-02 1.0000000 +Gd F + 1.6388244E+02 0.0039944 + 5.9712183E+01 0.0407089 + 2.7508193E+01 0.1731025 + 1.3135306E+01 0.3791166 + 6.2931657E+00 0.5947470 + 2.9274575E+00 0.6750922 +Gd F + 1.3500175E+00 1.0000000 +Gd F + 1.0666331E+00 1.0000000 +Gd F + 5.2205989E-01 1.0000000 +Gd F + 2.0832599E-01 1.0000000 +Gd G + 2.0888200E+01 0.0270730 + 9.5233000E+00 0.0941740 + 4.3476000E+00 0.2052010 + 1.9241000E+00 0.4039790 +Gd G + 7.9260000E-01 1.0000000 +Gd G + 2.8550000E-01 1.0000000 +Gd H + 2.4000000E+00 1.0000000 +Gd S + 4.9929706E-03 1.0000000 +Gd P + 1.0000000E-02 1.0000000 +END + +basis "Tb_ma-qzvpp" SPHERICAL +Tb S + 5.8648153E+05 0.0000115 + 8.2154793E+04 0.0000974 + 1.7791431E+04 0.0005370 + 4.8705823E+03 0.0022171 + 1.5466979E+03 0.0072242 + 5.4075588E+02 0.0160683 + 1.9464410E+02 0.0195346 +Tb S + 4.7034542E+01 1.0000000 +Tb S + 2.9928204E+01 1.0000000 +Tb S + 1.6064893E+01 1.0000000 +Tb S + 3.9821074E+00 1.0000000 +Tb S + 2.0435734E+00 1.0000000 +Tb S + 7.6465123E-01 1.0000000 +Tb S + 3.3943959E-01 1.0000000 +Tb S + 7.0076672E-02 1.0000000 +Tb S + 2.7881017E-02 1.0000000 +Tb S + 1.1248635E-02 1.0000000 +Tb P + 3.9940288E+03 0.0000863 + 9.4280308E+02 0.0006349 + 2.9998396E+02 0.0035026 + 1.0894102E+02 0.0076791 + 3.5988395E+01 0.0506439 + 2.3517283E+01 -0.0383637 + 1.3796557E+01 -0.2382001 + 7.0119490E+00 0.3855847 + 3.7850637E+00 0.5610699 +Tb P + 2.3550241E+01 0.0431239 + 1.4227629E+01 -0.1334554 + 6.8489629E+00 -0.0197760 +Tb P + 1.9830251E+00 1.0000000 +Tb P + 9.4093419E-01 1.0000000 +Tb P + 4.4672879E-01 1.0000000 +Tb P + 2.0396176E-01 1.0000000 +Tb P + 6.6189403E-02 1.0000000 +Tb P + 2.9895159E-02 1.0000000 +Tb D + 6.3825387E+02 0.0003077 + 2.0551231E+02 0.0025447 + 7.8755918E+01 0.0130703 + 3.3270245E+01 0.0401396 + 1.2418362E+01 0.0988895 + 6.4012859E+00 0.3828335 +Tb D + 3.2309278E+00 1.0000000 +Tb D + 1.5394508E+00 1.0000000 +Tb D + 6.1586444E-01 1.0000000 +Tb D + 2.2355557E-01 1.0000000 +Tb D + 7.4250696E-02 1.0000000 +Tb F + 1.6609708E+02 0.0041773 + 5.9992886E+01 0.0416458 + 2.7843449E+01 0.1709820 + 1.3056815E+01 0.3855272 + 5.9654170E+00 0.5911859 + 2.7284727E+00 0.5813952 +Tb F + 1.4685579E+00 1.0000000 +Tb F + 1.2275472E+00 1.0000000 +Tb F + 5.5826647E-01 1.0000000 +Tb F + 2.2319457E-01 1.0000000 +Tb G + 2.1002100E+01 0.0330820 + 9.5773000E+00 0.1074750 + 4.3716000E+00 0.2322780 + 1.9343000E+00 0.4238970 +Tb G + 7.9600000E-01 1.0000000 +Tb G + 2.8660000E-01 1.0000000 +Tb H + 2.6000000E+00 1.0000000 +Tb S + 3.7495450E-03 1.0000000 +Tb P + 9.9650532E-03 1.0000000 +END + +basis "Dy_ma-qzvpp" SPHERICAL +Dy S + 5.6410159E+05 0.0000128 + 8.1740160E+04 0.0001025 + 1.7796409E+04 0.0005648 + 4.8303513E+03 0.0023685 + 1.5369580E+03 0.0075146 + 5.4660270E+02 0.0156997 + 2.0107062E+02 0.0191115 +Dy S + 4.8588603E+01 1.0000000 +Dy S + 3.0637696E+01 1.0000000 +Dy S + 1.7522082E+01 1.0000000 +Dy S + 4.1220714E+00 1.0000000 +Dy S + 2.0752533E+00 1.0000000 +Dy S + 7.8789852E-01 1.0000000 +Dy S + 3.4971258E-01 1.0000000 +Dy S + 7.0602319E-02 1.0000000 +Dy S + 2.7638680E-02 1.0000000 +Dy S + 1.1240250E-02 1.0000000 +Dy P + 3.8724932E+03 0.0001231 + 1.0488974E+03 0.0008004 + 3.5556120E+02 0.0037755 + 1.2685588E+02 0.0128678 + 3.5099769E+01 0.0804238 + 2.7830527E+01 -0.0515345 + 1.3928523E+01 -0.2519298 + 7.5753729E+00 0.3888453 + 3.7736577E+00 0.6255956 +Dy P + 2.6255488E+01 0.0298001 + 1.3189133E+01 -0.1442439 + 7.6090230E+00 -0.0172111 +Dy P + 1.8405898E+00 1.0000000 +Dy P + 8.8022891E-01 1.0000000 +Dy P + 4.0703736E-01 1.0000000 +Dy P + 1.8070741E-01 1.0000000 +Dy P + 6.7000000E-02 1.0000000 +Dy P + 3.0000000E-02 1.0000000 +Dy D + 6.3121745E+02 0.0004043 + 2.0549028E+02 0.0030526 + 8.1288916E+01 0.0152168 + 3.3814328E+01 0.0494323 + 1.2586718E+01 0.1233579 + 6.3687515E+00 0.4010248 +Dy D + 3.2410124E+00 1.0000000 +Dy D + 1.5734143E+00 1.0000000 +Dy D + 6.4968401E-01 1.0000000 +Dy D + 2.3409852E-01 1.0000000 +Dy D + 7.6151386E-02 1.0000000 +Dy F + 1.6458776E+02 0.0050367 + 5.9978085E+01 0.0507467 + 2.7341537E+01 0.2022470 + 1.2987758E+01 0.3997560 + 6.3011042E+00 0.5647756 + 2.9981283E+00 0.5999959 +Dy F + 1.4306913E+00 1.0000000 +Dy F + 1.0797798E+00 1.0000000 +Dy F + 5.4949726E-01 1.0000000 +Dy F + 2.0907130E-01 1.0000000 +Dy G + 2.1158600E+01 0.0409200 + 9.6381000E+00 0.1254970 + 4.3953000E+00 0.2683970 + 1.9426000E+00 0.4515950 +Dy G + 7.9800000E-01 1.0000000 +Dy G + 2.8660000E-01 1.0000000 +Dy H + 2.8000000E+00 1.0000000 +Dy S + 3.7467501E-03 1.0000000 +Dy P + 1.0000000E-02 1.0000000 +END + +basis "Ho_ma-qzvpp" SPHERICAL +Ho S + 1.0491786E+05 0.0000620 + 1.7869859E+04 0.0003865 + 4.7453699E+03 0.0015172 + 1.5615785E+03 0.0045321 + 5.6817880E+02 0.0094390 + 2.0373409E+02 0.0121775 +Ho S + 5.2251301E+01 1.0000000 +Ho S + 3.6372433E+01 1.0000000 +Ho S + 1.7855622E+01 1.0000000 +Ho S + 4.5035635E+00 1.0000000 +Ho S + 2.2774513E+00 1.0000000 +Ho S + 8.6774292E-01 1.0000000 +Ho S + 3.8141285E-01 1.0000000 +Ho S + 7.3809018E-02 1.0000000 +Ho S + 3.1649169E-02 1.0000000 +Ho S + 1.1221790E-02 1.0000000 +Ho P + 4.6454780E+03 0.0001283 + 1.0369479E+03 0.0011846 + 3.2170950E+02 0.0057593 + 1.1553504E+02 0.0169048 + 3.3359559E+01 0.1059102 + 2.6338474E+01 -0.0871625 + 1.4066482E+01 -0.2140055 + 7.4828368E+00 0.3964330 + 3.8189153E+00 0.5973016 +Ho P + 2.3502551E+01 0.0561782 + 1.3507757E+01 -0.2266730 + 7.5827318E+00 -0.0006793 +Ho P + 1.9008948E+00 1.0000000 +Ho P + 9.0696971E-01 1.0000000 +Ho P + 4.2202894E-01 1.0000000 +Ho P + 1.8617268E-01 1.0000000 +Ho P + 6.7000000E-02 1.0000000 +Ho P + 3.0000000E-02 1.0000000 +Ho D + 6.5725995E+02 0.0004737 + 2.0569758E+02 0.0040040 + 7.9184712E+01 0.0199804 + 3.3165675E+01 0.0603624 + 1.3137376E+01 0.1337648 + 6.4258774E+00 0.4094119 +Ho D + 3.1984200E+00 1.0000000 +Ho D + 1.5137588E+00 1.0000000 +Ho D + 6.0206866E-01 1.0000000 +Ho D + 2.1786474E-01 1.0000000 +Ho D + 7.2402554E-02 1.0000000 +Ho F + 1.7923348E+02 0.0046759 + 6.4496263E+01 0.0474821 + 2.9559712E+01 0.1937824 + 1.4176264E+01 0.3843593 + 6.9432245E+00 0.5454466 + 3.3620346E+00 0.5721175 +Ho F + 1.6679511E+00 1.0000000 +Ho F + 9.3687207E-01 1.0000000 +Ho F + 5.2374029E-01 1.0000000 +Ho F + 2.2152242E-01 1.0000000 +Ho G + 2.2247100E+01 0.0461140 + 1.0135900E+01 0.1407940 + 4.6186000E+00 0.3015210 + 2.0375000E+00 0.4798700 +Ho G + 8.3430000E-01 1.0000000 +Ho G + 2.9790000E-01 1.0000000 +Ho H + 3.0000000E+00 1.0000000 +Ho S + 3.7405966E-03 1.0000000 +Ho P + 1.0000000E-02 1.0000000 +END + +basis "Er_ma-qzvpp" SPHERICAL +Er S + 1.0531148E+05 0.0000508 + 1.7892162E+04 0.0003239 + 4.7461385E+03 0.0012258 + 1.5601148E+03 0.0038098 + 5.6748520E+02 0.0072126 + 2.0466274E+02 0.0099139 +Er S + 5.3398004E+01 1.0000000 +Er S + 3.7837935E+01 1.0000000 +Er S + 1.9016100E+01 1.0000000 +Er S + 4.6055126E+00 1.0000000 +Er S + 2.2821389E+00 1.0000000 +Er S + 8.8137282E-01 1.0000000 +Er S + 3.8360370E-01 1.0000000 +Er S + 7.5421243E-02 1.0000000 +Er S + 3.1687361E-02 1.0000000 +Er S + 1.1214852E-02 1.0000000 +Er P + 4.2161936E+03 0.0001664 + 1.0134275E+03 0.0013692 + 3.1932805E+02 0.0066467 + 1.1527699E+02 0.0186033 + 3.3036519E+01 0.1272244 + 2.5662131E+01 -0.1302484 + 1.4270399E+01 -0.1747568 + 7.3934196E+00 0.4320580 + 3.8100378E+00 0.5714491 +Er P + 2.3304447E+01 0.0610490 + 1.4267839E+01 -0.2241153 + 7.3382102E+00 0.0060201 +Er P + 1.9166139E+00 1.0000000 +Er P + 9.1782028E-01 1.0000000 +Er P + 4.3670592E-01 1.0000000 +Er P + 2.0103350E-01 1.0000000 +Er P + 6.7000000E-02 1.0000000 +Er P + 3.0000000E-02 1.0000000 +Er D + 6.7376012E+02 0.0006217 + 2.0271786E+02 0.0056347 + 7.7600558E+01 0.0273115 + 3.2777922E+01 0.0789639 + 1.3708395E+01 0.1520578 + 6.4239980E+00 0.4101218 +Er D + 3.1483219E+00 1.0000000 +Er D + 1.4658129E+00 1.0000000 +Er D + 5.7293726E-01 1.0000000 +Er D + 2.0506146E-01 1.0000000 +Er D + 6.7921211E-02 1.0000000 +Er F + 1.8114969E+02 0.0046962 + 6.5854546E+01 0.0458981 + 2.9988061E+01 0.1993313 + 1.4484298E+01 0.4099909 + 7.0491521E+00 0.5682852 + 3.4582103E+00 0.5748792 +Er F + 1.7109183E+00 1.0000000 +Er F + 9.1863194E-01 1.0000000 +Er F + 5.1356683E-01 1.0000000 +Er F + 2.2574603E-01 1.0000000 +Er G + 2.2275400E+01 0.0515640 + 1.0212300E+01 0.1509490 + 4.6589000E+00 0.3175040 + 2.0551000E+00 0.4668440 +Er G + 8.4060000E-01 1.0000000 +Er G + 2.9960000E-01 1.0000000 +Er H + 3.2000000E+00 1.0000000 +Er S + 3.7382838E-03 1.0000000 +Er P + 1.0000000E-02 1.0000000 +END + +basis "Tm_ma-qzvpp" SPHERICAL +Tm S + 1.1392744E+05 0.0000423 + 1.8577537E+04 0.0002777 + 4.8209364E+03 0.0011457 + 1.5259232E+03 0.0034722 + 5.7320294E+02 0.0059174 + 2.0417710E+02 0.0093595 +Tm S + 5.3874710E+01 1.0000000 +Tm S + 4.2934366E+01 1.0000000 +Tm S + 1.9236295E+01 1.0000000 +Tm S + 4.9095892E+00 1.0000000 +Tm S + 2.4860146E+00 1.0000000 +Tm S + 9.3420679E-01 1.0000000 +Tm S + 4.0788003E-01 1.0000000 +Tm S + 7.6690271E-02 1.0000000 +Tm S + 3.2501093E-02 1.0000000 +Tm S + 1.1213691E-02 1.0000000 +Tm P + 4.1416543E+03 0.0002337 + 9.7809945E+02 0.0019445 + 3.1258280E+02 0.0088988 + 1.1440915E+02 0.0242670 + 3.4794039E+01 0.1150306 + 2.6071742E+01 -0.1068954 + 1.4413055E+01 -0.1631749 + 7.4663515E+00 0.4405552 + 3.8267544E+00 0.5622081 +Tm P + 2.1368410E+01 0.0701425 + 1.4252479E+01 -0.2268666 + 7.0784576E+00 0.0344356 +Tm P + 1.9423230E+00 1.0000000 +Tm P + 9.1131305E-01 1.0000000 +Tm P + 4.4390320E-01 1.0000000 +Tm P + 2.0815931E-01 1.0000000 +Tm P + 6.7000000E-02 1.0000000 +Tm P + 3.0000000E-02 1.0000000 +Tm D + 6.5059721E+02 0.0007714 + 1.9829220E+02 0.0066886 + 7.6805867E+01 0.0310498 + 3.2760311E+01 0.0862152 + 1.3765162E+01 0.1642786 + 6.4442616E+00 0.4168788 +Tm D + 3.1381999E+00 1.0000000 +Tm D + 1.4480366E+00 1.0000000 +Tm D + 5.5667726E-01 1.0000000 +Tm D + 1.9497537E-01 1.0000000 +Tm D + 6.3248756E-02 1.0000000 +Tm F + 2.3091395E+02 0.0030321 + 8.3942717E+01 0.0317987 + 3.8138838E+01 0.1544736 + 1.9139885E+01 0.3467321 + 9.5469108E+00 0.5429807 + 4.6864052E+00 0.6301174 +Tm F + 2.2724382E+00 1.0000000 +Tm F + 1.0563341E+00 1.0000000 +Tm F + 4.7103907E-01 1.0000000 +Tm F + 2.0443307E-01 1.0000000 +Tm G + 2.2646900E+01 0.0599650 + 1.0346700E+01 0.1682440 + 4.7136000E+00 0.3429470 + 2.0773000E+00 0.4689910 +Tm G + 8.4900000E-01 1.0000000 +Tm G + 3.0230000E-01 1.0000000 +Tm H + 3.4000000E+00 1.0000000 +Tm S + 3.7378970E-03 1.0000000 +Tm P + 1.0000000E-02 1.0000000 +END + +basis "Yb_ma-qzvpp" SPHERICAL +Yb S + 1.7241435E+05 0.0000226 + 3.4210526E+04 0.0001156 + 9.1107827E+03 0.0005465 + 2.4558289E+03 0.0024727 + 6.7435141E+02 0.0071512 + 1.5133047E+02 0.0171356 +Yb S + 6.3554646E+01 1.0000000 +Yb S + 4.5199135E+01 1.0000000 +Yb S + 1.9546863E+01 1.0000000 +Yb S + 5.1258182E+00 1.0000000 +Yb S + 2.5993029E+00 1.0000000 +Yb S + 9.6619696E-01 1.0000000 +Yb S + 4.2215609E-01 1.0000000 +Yb S + 8.9000996E-02 1.0000000 +Yb S + 4.8557313E-02 1.0000000 +Yb S + 2.2443384E-02 1.0000000 +Yb P + 4.7131834E+03 0.0002277 + 1.0920868E+03 0.0019159 + 3.4976621E+02 0.0089430 + 1.2902676E+02 0.0248381 + 4.3220987E+01 0.0672901 + 2.7836719E+01 -0.0225226 + 1.5188685E+01 -0.2160522 + 8.5547664E+00 0.3923727 + 4.2977921E+00 0.5930203 +Yb P + 1.3588862E+01 -0.3767991 + 5.6814166E+00 0.1266913 +Yb P + 2.9965608E+01 1.0000000 +Yb P + 2.1229067E+00 1.0000000 +Yb P + 1.0429078E+00 1.0000000 +Yb P + 5.0362846E-01 1.0000000 +Yb P + 2.3364226E-01 1.0000000 +Yb P + 6.7000000E-02 1.0000000 +Yb P + 3.0000000E-02 1.0000000 +Yb D + 6.8345269E+02 0.0008842 + 2.1006618E+02 0.0075333 + 8.2670179E+01 0.0342877 + 3.6089010E+01 0.0935115 + 1.6176547E+01 0.1598369 + 7.1671012E+00 0.3745137 +Yb D + 3.4916765E+00 1.0000000 +Yb D + 1.6184228E+00 1.0000000 +Yb D + 6.2507534E-01 1.0000000 +Yb D + 2.2008598E-01 1.0000000 +Yb D + 7.1286178E-02 1.0000000 +Yb F + 2.5376568E+02 0.0025236 + 8.8431757E+01 0.0284389 + 3.8865809E+01 0.1522939 + 1.8951789E+01 0.3702355 + 9.1759919E+00 0.5671302 + 4.3805624E+00 0.6249931 +Yb F + 2.0564067E+00 1.0000000 +Yb F + 9.4057280E-01 1.0000000 +Yb F + 4.3056116E-01 1.0000000 +Yb F + 1.9801225E-01 1.0000000 +Yb G + 2.2874100E+01 0.0642830 + 1.0502500E+01 0.1740060 + 4.7872000E+00 0.3434780 + 2.1088000E+00 0.4308010 +Yb G + 8.6090000E-01 1.0000000 +Yb G + 3.0600000E-01 1.0000000 +Yb H + 3.6000000E+00 1.0000000 +Yb S + 7.4811280E-03 1.0000000 +Yb P + 1.0000000E-02 1.0000000 +END + +basis "Lu_ma-qzvpp" SPHERICAL +Lu S + 1.6036894E+05 0.0000105 + 3.4721753E+04 0.0000521 + 8.9231692E+03 0.0002491 + 2.5818911E+03 0.0009736 + 7.5105974E+02 0.0028478 + 1.3889039E+02 0.0173150 +Lu S + 6.6919072E+01 1.0000000 +Lu S + 4.9273229E+01 1.0000000 +Lu S + 2.0944684E+01 1.0000000 +Lu S + 5.4252171E+00 1.0000000 +Lu S + 2.7335953E+00 1.0000000 +Lu S + 1.0423270E+00 1.0000000 +Lu S + 4.5167002E-01 1.0000000 +Lu S + 8.9269682E-02 1.0000000 +Lu S + 4.5591197E-02 1.0000000 +Lu S + 2.1703711E-02 1.0000000 +Lu P + 4.6674499E+03 0.0002263 + 1.1261864E+03 0.0018153 + 3.6189240E+02 0.0085200 + 1.3259401E+02 0.0236654 + 4.2076677E+01 0.0820055 + 2.9479430E+01 -0.0551151 + 1.4572393E+01 -0.2522645 + 9.0680961E+00 0.4413880 + 4.3681550E+00 0.6066137 +Lu P + 2.8632141E+01 0.0343747 + 1.3886892E+01 -0.2469338 + 7.2795184E+00 0.0804519 +Lu P + 2.1159396E+00 1.0000000 +Lu P + 9.4052736E-01 1.0000000 +Lu P + 4.0792518E-01 1.0000000 +Lu P + 1.5076356E-01 1.0000000 +Lu P + 6.7000000E-02 1.0000000 +Lu P + 3.0000000E-02 1.0000000 +Lu D + 6.7833134E+02 0.0011086 + 2.0766649E+02 0.0093826 + 8.2542721E+01 0.0408251 + 3.6526202E+01 0.1069633 + 1.6551661E+01 0.1772991 + 7.2701969E+00 0.3697668 +Lu D + 3.5196575E+00 1.0000000 +Lu D + 1.6184907E+00 1.0000000 +Lu D + 6.0930972E-01 1.0000000 +Lu D + 2.1253067E-01 1.0000000 +Lu D + 6.8195765E-02 1.0000000 +Lu F + 2.5692413E+02 0.0015427 + 8.8617138E+01 0.0175289 + 3.9197609E+01 0.0892931 + 1.8955307E+01 0.2041871 + 9.1538835E+00 0.3015790 + 4.3875232E+00 0.3279499 +Lu F + 2.0539218E+00 1.0000000 +Lu F + 9.3486428E-01 1.0000000 +Lu F + 4.2307850E-01 1.0000000 +Lu F + 1.9972423E-01 1.0000000 +Lu G + 2.8362400E+01 0.0479050 + 1.3247800E+01 0.1501280 + 6.1440000E+00 0.3229110 + 2.7623000E+00 0.4444940 +Lu G + 1.1574000E+00 1.0000000 +Lu G + 4.2440000E-01 1.0000000 +Lu H + 3.8000000E+00 1.0000000 +Lu S + 7.2345703E-03 1.0000000 +Lu P + 1.0000000E-02 1.0000000 +END + +basis "Hf_ma-qzvpp" SPHERICAL +Hf S + 2.4000000E+01 0.1936945 + 1.6000000E+01 -3.5064631 + 1.4400000E+01 4.3082581 + 1.0304505E+01 -0.9104581 +Hf S + 3.8372798E+00 1.0000000 +Hf S + 9.4649028E-01 1.0000000 +Hf S + 4.4397931E-01 1.0000000 +Hf S + 1.3656009E-01 1.0000000 +Hf S + 6.6549733E-02 1.0000000 +Hf S + 2.8719110E-02 1.0000000 +Hf P + 1.7000000E+01 -0.0303165 + 1.1738072E+01 0.1013928 + 4.9203967E+00 -0.2822792 + 1.1251726E+00 0.5203201 +Hf P + 5.4220114E-01 1.0000000 +Hf P + 2.5659448E-01 1.0000000 +Hf P + 1.0000000E-01 1.0000000 +Hf P + 4.1700000E-02 1.0000000 +Hf D + 6.9644775E+00 0.0906070 + 5.7275228E+00 -0.1645990 + 1.1503305E+00 0.5137572 +Hf D + 4.7559483E-01 1.0000000 +Hf D + 1.8774415E-01 1.0000000 +Hf D + 6.8439488E-02 1.0000000 +Hf F + 8.0387000E-01 1.0000000 +Hf F + 3.1547000E-01 1.0000000 +Hf F + 1.2380000E-01 1.0000000 +Hf G + 4.8820000E-01 1.0000000 +Hf G + 1.8926000E-01 1.0000000 +Hf S + 9.5730367E-03 1.0000000 +Hf P + 1.3900000E-02 1.0000000 +END + +basis "Ta_ma-qzvpp" SPHERICAL +Ta S + 2.4473651E+01 0.2053752 + 1.8721373E+01 -0.7447745 + 1.1500000E+01 3.4067771 + 1.0350000E+01 -2.8222400 +Ta S + 3.8125415E+00 1.0000000 +Ta S + 1.0507431E+00 1.0000000 +Ta S + 4.9732276E-01 1.0000000 +Ta S + 1.5602651E-01 1.0000000 +Ta S + 7.5056442E-02 1.0000000 +Ta S + 3.1632669E-02 1.0000000 +Ta P + 1.7000000E+01 -0.0325773 + 1.2008187E+01 0.1033629 + 5.0278761E+00 -0.2852652 + 1.1937124E+00 0.5179014 +Ta P + 5.7889707E-01 1.0000000 +Ta P + 2.7225199E-01 1.0000000 +Ta P + 1.0000000E-01 1.0000000 +Ta P + 4.1700000E-02 1.0000000 +Ta D + 7.1419763E+00 0.0886068 + 5.7696869E+00 -0.1715696 + 1.2199484E+00 0.5354769 +Ta D + 5.2366034E-01 1.0000000 +Ta D + 2.1384809E-01 1.0000000 +Ta D + 8.0254257E-02 1.0000000 +Ta F + 9.5070000E-01 1.0000000 +Ta F + 3.7386000E-01 1.0000000 +Ta F + 1.4702000E-01 1.0000000 +Ta G + 6.5777000E-01 1.0000000 +Ta G + 2.4314000E-01 1.0000000 +Ta S + 1.0544223E-02 1.0000000 +Ta P + 1.3900000E-02 1.0000000 +END + +basis "W_ma-qzvpp" SPHERICAL +W S + 2.2106488E+01 0.6632050 + 1.8958063E+01 -1.5576189 + 1.3128699E+01 2.1416485 + 1.0149417E+01 -1.1823365 +W S + 4.0160322E+00 1.0000000 +W S + 1.1234496E+00 1.0000000 +W S + 5.3500663E-01 1.0000000 +W S + 1.7127450E-01 1.0000000 +W S + 8.0452898E-02 1.0000000 +W S + 3.3669872E-02 1.0000000 +W P + 1.7000000E+01 -0.0378178 + 1.2431973E+01 0.1090567 + 5.1586218E+00 -0.2939996 + 1.2801455E+00 0.5156073 +W P + 6.2856791E-01 1.0000000 +W P + 2.9380424E-01 1.0000000 +W P + 1.0000000E-01 1.0000000 +W P + 4.1700000E-02 1.0000000 +W D + 7.4064737E+00 0.0869940 + 5.9026269E+00 -0.1766754 + 1.2984757E+00 0.5514570 +W D + 5.7153509E-01 1.0000000 +W D + 2.3845527E-01 1.0000000 +W D + 9.1144267E-02 1.0000000 +W F + 1.0962400E+00 1.0000000 +W F + 4.3199000E-01 1.0000000 +W F + 1.7023000E-01 1.0000000 +W G + 8.4089000E-01 1.0000000 +W G + 2.9702000E-01 1.0000000 +W S + 1.1223291E-02 1.0000000 +W P + 1.3900000E-02 1.0000000 +END + +basis "Re_ma-qzvpp" SPHERICAL +Re S + 2.4000000E+01 0.2696805 + 1.8204263E+01 -1.3559379 + 1.4048192E+01 1.9003710 + 9.5166787E+00 -0.7562696 +Re S + 4.1714668E+00 1.0000000 +Re S + 1.1944214E+00 1.0000000 +Re S + 5.6755448E-01 1.0000000 +Re S + 1.7533855E-01 1.0000000 +Re S + 8.2014250E-02 1.0000000 +Re S + 3.4607893E-02 1.0000000 +Re P + 1.8000000E+01 -0.0268910 + 1.2318606E+01 0.0997115 + 5.3719235E+00 -0.2928940 + 1.3506647E+00 0.5146630 +Re P + 6.6212817E-01 1.0000000 +Re P + 3.1071385E-01 1.0000000 +Re P + 1.0800000E-01 1.0000000 +Re P + 4.5000000E-02 1.0000000 +Re D + 7.7352878E+00 0.0839018 + 6.0949444E+00 -0.1772226 + 1.3871105E+00 0.5523826 +Re D + 6.2324028E-01 1.0000000 +Re D + 2.6517329E-01 1.0000000 +Re D + 1.0321097E-01 1.0000000 +Re F + 1.2406000E+00 1.0000000 +Re F + 4.8989000E-01 1.0000000 +Re F + 1.9345000E-01 1.0000000 +Re F + 7.6390000E-02 1.0000000 +Re G + 1.0375800E+00 1.0000000 +Re G + 3.5090000E-01 1.0000000 +Re S + 1.1535964E-02 1.0000000 +Re P + 1.5000000E-02 1.0000000 +END + +basis "Os_ma-qzvpp" SPHERICAL +Os S + 2.4000000E+01 0.2455913 + 1.8204263E+01 -1.3020205 + 1.4048192E+01 1.9114896 + 9.5166787E+00 -0.8309885 +Os S + 4.2529406E+00 1.0000000 +Os S + 1.2999584E+00 1.0000000 +Os S + 6.1756850E-01 1.0000000 +Os S + 1.8785305E-01 1.0000000 +Os S + 8.7865524E-02 1.0000000 +Os S + 3.7004243E-02 1.0000000 +Os P + 1.5500000E+01 0.1601646 + 1.4000000E+01 -0.2320152 + 5.5458290E+00 0.2977259 + 1.4139502E+00 -0.5425324 +Os P + 6.8136687E-01 1.0000000 +Os P + 3.0911453E-01 1.0000000 +Os P + 9.0000000E-02 1.0000000 +Os P + 3.3000000E-02 1.0000000 +Os D + 8.5557227E+00 0.0550813 + 6.1927251E+00 -0.1504178 + 1.4916734E+00 0.5508725 +Os D + 6.7423242E-01 1.0000000 +Os D + 2.8635737E-01 1.0000000 +Os D + 1.1074293E-01 1.0000000 +Os F + 1.3802600E+00 1.0000000 +Os F + 5.5065000E-01 1.0000000 +Os F + 2.1968000E-01 1.0000000 +Os F + 8.7640000E-02 1.0000000 +Os G + 1.2249700E+00 1.0000000 +Os G + 4.2803000E-01 1.0000000 +Os S + 1.2334748E-02 1.0000000 +Os P + 1.1000000E-02 1.0000000 +END + +basis "Ir_ma-qzvpp" SPHERICAL +Ir S + 2.3465507E+01 0.7108568 + 2.0657091E+01 -1.5723548 + 1.5725108E+01 1.2938086 + 7.9297464E+00 -0.4298047 +Ir S + 4.5196120E+00 1.0000000 +Ir S + 1.3392891E+00 1.0000000 +Ir S + 6.3692277E-01 1.0000000 +Ir S + 1.9126771E-01 1.0000000 +Ir S + 8.7881999E-02 1.0000000 +Ir S + 3.7643106E-02 1.0000000 +Ir P + 1.5902664E+01 -0.1629072 + 1.4415831E+01 0.2348321 + 5.7597609E+00 -0.3030534 + 1.5008913E+00 0.5551298 +Ir P + 7.2348036E-01 1.0000000 +Ir P + 3.2785980E-01 1.0000000 +Ir P + 9.1000000E-02 1.0000000 +Ir P + 3.5000000E-02 1.0000000 +Ir D + 8.9686782E+00 0.0297547 + 6.4456319E+00 -0.0822461 + 1.5835820E+00 0.2921239 +Ir D + 7.1871918E-01 1.0000000 +Ir D + 3.0539233E-01 1.0000000 +Ir D + 1.1791405E-01 1.0000000 +Ir F + 1.5134800E+00 1.0000000 +Ir F + 6.1008000E-01 1.0000000 +Ir F + 2.4592000E-01 1.0000000 +Ir F + 9.9130000E-02 1.0000000 +Ir G + 1.3977000E+00 1.0000000 +Ir G + 5.0516000E-01 1.0000000 +Ir S + 1.2547702E-02 1.0000000 +Ir P + 1.1666667E-02 1.0000000 +END + +basis "Pt_ma-qzvpp" SPHERICAL +Pt S + 2.3465507E+01 0.5515093 + 2.0657091E+01 -1.2690274 + 1.5725108E+01 1.1215145 + 7.9297464E+00 -0.4225018 +Pt S + 4.6667116E+00 1.0000000 +Pt S + 1.4202523E+00 1.0000000 +Pt S + 6.6786672E-01 1.0000000 +Pt S + 1.9745060E-01 1.0000000 +Pt S + 9.2573920E-02 1.0000000 +Pt S + 3.8895937E-02 1.0000000 +Pt P + 1.5500000E+01 -0.1567272 + 1.4000000E+01 0.2385341 + 6.1161212E+00 -0.3104138 + 1.5715586E+00 0.5647353 +Pt P + 7.5132511E-01 1.0000000 +Pt P + 3.3306467E-01 1.0000000 +Pt P + 9.1000000E-02 1.0000000 +Pt P + 3.5000000E-02 1.0000000 +Pt D + 8.3207938E+00 0.0629455 + 7.4207227E+00 -0.0902712 + 1.6570411E+00 0.1681234 +Pt D + 7.3943570E-01 1.0000000 +Pt D + 3.0508290E-01 1.0000000 +Pt D + 1.1350436E-01 1.0000000 +Pt F + 1.6402500E+00 1.0000000 +Pt F + 6.6813000E-01 1.0000000 +Pt F + 2.7215000E-01 1.0000000 +Pt F + 1.1086000E-01 1.0000000 +Pt G + 1.5557500E+00 1.0000000 +Pt G + 5.8228000E-01 1.0000000 +Pt S + 1.2965312E-02 1.0000000 +Pt P + 1.1666667E-02 1.0000000 +END + +basis "Au_ma-qzvpp" SPHERICAL +Au S + 2.4200000E+01 1.4645004 + 2.2000000E+01 -3.9770190 + 2.0000000E+01 2.7298034 +Au S + 5.4043553E+00 1.0000000 +Au S + 1.4532547E+00 1.0000000 +Au S + 6.8294298E-01 1.0000000 +Au S + 1.9002755E-01 1.0000000 +Au S + 8.8155982E-02 1.0000000 +Au S + 3.7739555E-02 1.0000000 +Au P + 1.5500000E+01 0.1500171 + 1.4000000E+01 -0.2360981 + 6.4227368E+00 0.3145890 + 1.6595602E+00 -0.5727967 +Au P + 7.9402914E-01 1.0000000 +Au P + 3.5125155E-01 1.0000000 +Au P + 8.1000000E-02 1.0000000 +Au P + 2.5000000E-02 1.0000000 +Au D + 8.6000000E+00 0.1536165 + 7.8531899E+00 -0.2044353 + 1.7650857E+00 0.3078181 +Au D + 7.9482263E-01 1.0000000 +Au D + 3.3085396E-01 1.0000000 +Au D + 1.2398536E-01 1.0000000 +Au F + 1.7607400E+00 1.0000000 +Au F + 7.2482000E-01 1.0000000 +Au F + 2.9838000E-01 1.0000000 +Au F + 1.2283000E-01 1.0000000 +Au G + 1.6991700E+00 1.0000000 +Au G + 6.5941000E-01 1.0000000 +Au S + 1.2579852E-02 1.0000000 +Au P + 8.3333333E-03 1.0000000 +END + +basis "Hg_ma-qzvpp" SPHERICAL +Hg S + 4.8013787E+01 0.0056241 + 2.1239875E+01 -0.1705408 + 1.5876101E+01 0.3594039 +Hg S + 5.4865939E+00 1.0000000 +Hg S + 1.5521767E+00 1.0000000 +Hg S + 7.4742541E-01 1.0000000 +Hg S + 2.0268838E-01 1.0000000 +Hg S + 9.3376229E-02 1.0000000 +Hg S + 4.1248706E-02 1.0000000 +Hg P + 1.7500000E+01 -0.0864572 + 1.5252595E+01 0.1532732 + 6.4404715E+00 -0.3027496 + 1.8180160E+00 0.5436129 +Hg P + 9.0067982E-01 1.0000000 +Hg P + 4.1304540E-01 1.0000000 +Hg P + 1.1845703E-01 1.0000000 +Hg P + 3.6087619E-02 1.0000000 +Hg D + 1.1888649E+01 0.0133112 + 6.7773661E+00 -0.0733462 + 2.0934941E+00 0.2415599 + 1.0817087E+00 0.3886597 +Hg D + 5.3329136E-01 1.0000000 +Hg D + 2.4984102E-01 1.0000000 +Hg D + 1.0879770E-01 1.0000000 +Hg F + 1.8893800E+00 1.0000000 +Hg F + 7.9569000E-01 1.0000000 +Hg F + 3.3510000E-01 1.0000000 +Hg F + 1.4112000E-01 1.0000000 +Hg G + 1.8358500E+00 1.0000000 +Hg G + 7.2249000E-01 1.0000000 +Hg S + 1.3749569E-02 1.0000000 +Hg P + 1.2029206E-02 1.0000000 +END + +basis "Tl_ma-qzvpp" SPHERICAL +Tl S + 9.6755500E+03 0.0000080 + 1.4714800E+03 0.0000570 + 3.2364800E+02 0.0002270 + 3.3807900E+01 0.0216660 + 2.1131600E+01 -0.1958970 + 1.3209100E+01 0.6736200 + 8.2561100E+00 -0.5716760 + 5.1001400E+00 -0.6123440 + 1.8194300E+00 0.7595440 +Tl S + 1.3432924E+01 0.1605025 + 1.1126957E+01 -0.2582711 + 2.0351129E+00 0.5257009 +Tl S + 9.6804610E-01 1.0000000 +Tl S + 4.7288027E-01 1.0000000 +Tl S + 2.1703242E-01 1.0000000 +Tl S + 9.9551664E-02 1.0000000 +Tl S + 4.4674475E-02 1.0000000 +Tl P + 4.2524000E+01 0.0016050 + 2.1395700E+01 -0.0231590 + 1.3373700E+01 0.1117380 + 6.6133700E+00 -0.3464720 + 2.0421700E+00 0.4750730 + 1.1144900E+00 0.4863350 + 5.9800600E-01 0.2051390 +Tl P + 9.0557032E+00 -0.0573767 + 3.9424774E+00 0.2730580 + 1.2382159E+00 0.7225508 +Tl P + 2.9943261E-01 1.0000000 +Tl P + 1.4250182E-01 1.0000000 +Tl P + 6.1655073E-02 1.0000000 +Tl P + 2.6054871E-02 1.0000000 +Tl D + 6.3792149E+01 0.0001954 + 1.0854100E+01 0.0177758 + 6.3885281E+00 -0.0892137 + 2.4120875E+00 0.1842441 + 1.4246171E+00 0.3065972 + 8.3496549E-01 0.3101896 + 4.8634320E-01 0.2321565 +Tl D + 2.7592112E-01 1.0000000 +Tl D + 1.4737244E-01 1.0000000 +Tl D + 6.7700000E-02 1.0000000 +Tl F + 4.2630000E-01 1.0000000 +Tl F + 1.6900000E-01 1.0000000 +Tl F + 1.0848100E+00 1.0000000 +Tl F + 2.3083705E+00 1.0000000 +Tl G + 3.6930000E-01 1.0000000 +Tl S + 1.4891492E-02 1.0000000 +Tl P + 8.6849568E-03 1.0000000 +END + +basis "Pb_ma-qzvpp" SPHERICAL +Pb S + 9.3683300E+03 0.0000140 + 1.3669300E+03 0.0001030 + 2.9968200E+02 0.0003790 + 3.4859700E+01 0.0232740 + 2.1788900E+01 -0.2034360 + 1.3620000E+01 0.6992140 + 8.5129500E+00 -0.6068410 + 5.3033200E+00 -0.6113920 + 1.9281600E+00 0.7652270 +Pb S + 1.3559944E+01 0.1595516 + 1.1039620E+01 -0.2675062 + 2.1371723E+00 0.5250055 +Pb S + 1.0373400E+00 1.0000000 +Pb S + 5.1111686E-01 1.0000000 +Pb S + 2.4673988E-01 1.0000000 +Pb S + 1.1577977E-01 1.0000000 +Pb S + 5.2874168E-02 1.0000000 +Pb P + 5.9090100E+01 0.0007160 + 2.0919700E+01 -0.0210820 + 1.3077700E+01 0.1270610 + 6.8991000E+00 -0.3722840 + 2.1962700E+00 0.4356630 + 1.3048600E+00 0.4357350 + 7.7957200E-01 0.2609470 +Pb P + 9.1373183E+00 -0.0553190 + 3.9570574E+00 0.2727571 + 1.2246639E+00 0.7228034 +Pb P + 4.2601564E-01 1.0000000 +Pb P + 2.0378586E-01 1.0000000 +Pb P + 8.8168648E-02 1.0000000 +Pb P + 3.7094701E-02 1.0000000 +Pb D + 6.6348249E+01 0.0002851 + 1.3455900E+01 0.0093353 + 6.5510273E+00 -0.0753548 + 2.6574137E+00 0.1667458 + 1.6001278E+00 0.3120876 + 9.3304455E-01 0.3290040 + 5.4391366E-01 0.2265504 +Pb D + 3.2059545E-01 1.0000000 +Pb D + 1.7922304E-01 1.0000000 +Pb D + 8.3200000E-02 1.0000000 +Pb F + 4.4130000E-01 1.0000000 +Pb F + 1.7820000E-01 1.0000000 +Pb F + 1.1606000E+00 1.0000000 +Pb F + 2.5184939E+00 1.0000000 +Pb G + 3.8810000E-01 1.0000000 +Pb S + 1.7624723E-02 1.0000000 +Pb P + 1.2364900E-02 1.0000000 +END + +basis "Bi_ma-qzvpp" SPHERICAL +Bi S + 8.1310900E+03 0.0000290 + 1.2257700E+03 0.0002000 + 2.7467200E+02 0.0006840 + 3.7616400E+01 0.0202180 + 2.3480400E+01 -0.1593260 + 1.4106500E+01 0.6117260 + 8.8130500E+00 -0.5446530 + 5.5077800E+00 -0.6368840 + 2.0397700E+00 0.7716980 +Bi S + 1.3614284E+01 0.1580079 + 1.1010882E+01 -0.2716496 + 2.2630090E+00 0.5246933 +Bi S + 1.0975227E+00 1.0000000 +Bi S + 5.2344450E-01 1.0000000 +Bi S + 2.6734409E-01 1.0000000 +Bi S + 1.2836609E-01 1.0000000 +Bi S + 6.0097736E-02 1.0000000 +Bi P + 9.9591400E+01 0.0003460 + 1.9896400E+01 -0.0199760 + 1.2437600E+01 0.1754460 + 7.7740000E+00 -0.3795560 + 4.8399500E+00 -0.0552620 + 2.2547800E+00 0.5288840 + 1.1804900E+00 0.5213240 +Bi P + 9.6213215E+00 -0.0529204 + 4.1321351E+00 0.2670518 + 1.2785828E+00 0.7282469 +Bi P + 5.9423596E-01 1.0000000 +Bi P + 2.5794169E-01 1.0000000 +Bi P + 1.1273595E-01 1.0000000 +Bi P + 4.7791975E-02 1.0000000 +Bi D + 6.9632799E+01 0.0003506 + 1.4888615E+01 0.0081592 + 6.5949629E+00 -0.0839053 + 4.1796108E+00 0.0280342 + 2.5697950E+00 0.2020231 + 1.5601365E+00 0.3362125 + 8.9210529E-01 0.3462902 +Bi D + 4.8093728E-01 1.0000000 +Bi D + 2.4233622E-01 1.0000000 +Bi D + 1.0440000E-01 1.0000000 +Bi F + 4.8030000E-01 1.0000000 +Bi F + 2.0060000E-01 1.0000000 +Bi F + 1.2625600E+00 1.0000000 +Bi F + 2.7210175E+00 1.0000000 +Bi G + 4.2030000E-01 1.0000000 +Bi S + 2.0032579E-02 1.0000000 +Bi P + 1.5930658E-02 1.0000000 +END + +basis "Po_ma-qzvpp" SPHERICAL +Po S + 8.9132900E+03 0.0000470 + 1.3389800E+03 0.0003310 + 2.9953800E+02 0.0011610 + 5.1148900E+01 0.0078990 + 2.3015600E+01 -0.1493470 + 1.4376500E+01 0.6382420 + 8.9827900E+00 -0.6170830 + 5.6129200E+00 -0.6051970 + 2.1648400E+00 0.7760860 +Po S + 1.4787767E+01 0.1592903 + 1.1958781E+01 -0.2731017 + 2.4798455E+00 0.5242370 +Po S + 1.1753800E+00 1.0000000 +Po S + 5.5481478E-01 1.0000000 +Po S + 2.8581735E-01 1.0000000 +Po S + 1.3849439E-01 1.0000000 +Po S + 6.4954524E-02 1.0000000 +Po P + 1.1355700E+02 0.0003870 + 2.0363900E+01 -0.0182550 + 1.2727400E+01 0.1747760 + 7.9498400E+00 -0.3987030 + 4.9647700E+00 -0.0318120 + 2.3013000E+00 0.5660470 + 1.1954500E+00 0.5102220 +Po P + 8.4681300E+00 -0.2385376 + 7.7962017E+00 0.2857912 + 6.6871758E-01 0.4605066 +Po P + 5.9152424E-01 1.0000000 +Po P + 2.4444844E-01 1.0000000 +Po P + 1.1018922E-01 1.0000000 +Po P + 4.8149776E-02 1.0000000 +Po D + 7.3649818E+01 0.0004331 + 1.6743442E+01 0.0069437 + 5.8163049E+00 -0.8379924 + 5.6493757E+00 0.7937218 + 2.4547686E+00 0.2905555 + 1.3909016E+00 0.3817792 + 7.8934506E-01 0.2934295 +Po D + 4.4107649E-01 1.0000000 +Po D + 2.3631249E-01 1.0000000 +Po D + 1.0930000E-01 1.0000000 +Po F + 4.8940000E-01 1.0000000 +Po F + 2.0020000E-01 1.0000000 +Po F + 1.3122000E+00 1.0000000 +Po F + 2.8220659E+00 1.0000000 +Po G + 4.0740000E-01 1.0000000 +Po S + 2.1651508E-02 1.0000000 +Po P + 1.6049925E-02 1.0000000 +END + +basis "At_ma-qzvpp" SPHERICAL +At S + 9.0902800E+03 0.0000350 + 1.3730700E+03 0.0002420 + 3.0795000E+02 0.0008150 + 4.8017600E+01 0.0084650 + 2.3909900E+01 -0.1473330 + 1.4933400E+01 0.6324150 + 9.3317100E+00 -0.6164060 + 5.8320600E+00 -0.6192580 + 2.2878700E+00 0.7851240 +At S + 1.4805781E+01 0.1577147 + 1.1855784E+01 -0.2800749 + 2.5818782E+00 0.5235943 +At S + 1.2537238E+00 1.0000000 +At S + 6.1460692E-01 1.0000000 +At S + 3.1486717E-01 1.0000000 +At S + 1.5441669E-01 1.0000000 +At S + 7.2866425E-02 1.0000000 +At P + 1.2460200E+02 0.0004680 + 2.0889900E+01 -0.0161240 + 1.3058500E+01 0.1711960 + 8.1606100E+00 -0.4088750 + 5.0980800E+00 -0.0164070 + 2.3787600E+00 0.5881720 + 1.2375500E+00 0.5009970 +At P + 8.7977584E+00 -0.2383281 + 8.0996432E+00 0.2858583 + 6.7629720E-01 0.4605094 +At P + 6.0785018E-01 1.0000000 +At P + 2.6116561E-01 1.0000000 +At P + 1.1948611E-01 1.0000000 +At P + 5.2899086E-02 1.0000000 +At D + 7.6152584E+01 0.0005465 + 1.7982092E+01 0.0070498 + 5.8900317E+00 -0.5971133 + 5.6001503E+00 0.5651720 + 2.4782622E+00 0.3234432 + 1.3928750E+00 0.3951126 + 7.8560551E-01 0.2709484 +At D + 4.4173979E-01 1.0000000 +At D + 2.4984734E-01 1.0000000 +At D + 1.2700000E-01 1.0000000 +At F + 5.3890000E-01 1.0000000 +At F + 2.2870000E-01 1.0000000 +At F + 1.4237200E+00 1.0000000 +At F + 3.0086421E+00 1.0000000 +At G + 4.3630000E-01 1.0000000 +At S + 2.4288808E-02 1.0000000 +At P + 1.7633029E-02 1.0000000 +END + +basis "Rn_ma-qzvpp" SPHERICAL +Rn S + 1.2715600E+04 0.0000470 + 1.9133000E+03 0.0003380 + 4.2995600E+02 0.0012800 + 1.0097800E+02 0.0027820 + 2.4470800E+01 -0.1004210 + 1.5292200E+01 0.5398240 + 9.5548300E+00 -0.5738560 + 5.9666100E+00 -0.6100000 + 2.3893900E+00 0.7932530 +Rn S + 1.7195195E+01 0.1633301 + 1.4230304E+01 -0.2716774 + 3.0760339E+00 0.5237267 +Rn S + 1.3276478E+00 1.0000000 +Rn S + 6.9973867E-01 1.0000000 +Rn S + 3.3174235E-01 1.0000000 +Rn S + 1.6093432E-01 1.0000000 +Rn S + 7.5883596E-02 1.0000000 +Rn P + 1.3170800E+02 0.0005850 + 2.1401600E+01 -0.0144380 + 1.3382600E+01 0.1700950 + 8.3688000E+00 -0.4225040 + 5.2294500E+00 -0.0017190 + 2.4768500E+00 0.6011580 + 1.3018000E+00 0.4927800 +Rn P + 9.0768548E+00 -0.2395041 + 8.3822367E+00 0.2855401 + 7.0618692E-01 0.4601759 +Rn P + 6.4553860E-01 1.0000000 +Rn P + 2.8380501E-01 1.0000000 +Rn P + 1.3160519E-01 1.0000000 +Rn P + 5.8958260E-02 1.0000000 +Rn D + 1.8373000E+02 0.0001290 + 5.4689700E+01 0.0009490 + 1.6425500E+01 0.0101000 + 7.3050000E+00 -0.0873090 + 4.2747700E+00 0.0714520 + 2.6114200E+00 0.2953780 + 1.5667400E+00 0.3587310 + 9.6097900E-01 0.2561200 +Rn D + 5.9653500E-01 1.0000000 +Rn D + 3.4202800E-01 1.0000000 +Rn D + 1.5160000E-01 1.0000000 +Rn F + 5.9400000E-01 1.0000000 +Rn F + 2.6840000E-01 1.0000000 +Rn F + 1.5556400E+00 1.0000000 +Rn F + 3.2498642E+00 1.0000000 +Rn G + 4.7630000E-01 1.0000000 +Rn S + 2.5294532E-02 1.0000000 +Rn P + 1.9652753E-02 1.0000000 +END + diff --git a/src/basis/libraries/ma-svp b/src/basis/libraries/ma-svp new file mode 100644 index 0000000000..1141489923 --- /dev/null +++ b/src/basis/libraries/ma-svp @@ -0,0 +1,3770 @@ +# ma-svp +# Elements References +# -------- ---------- +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005); J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010) +# +basis "H_ma-SVP" SPHERICAL +H S + 1.3010701E+01 0.0196822 + 1.9622572E+00 0.1379652 + 4.4453796E-01 0.4783193 +H S + 1.2194962E-01 1.0000000 +H P + 8.0000000E-01 1.0000000 +END + +basis "He_ma-SVP" SPHERICAL +He S + 3.8354937E+01 0.0238143 + 5.7689081E+00 0.1549091 + 1.2399407E+00 0.4699810 +He S + 2.9757816E-01 1.0000000 +He P + 1.0000000E+00 1.0000000 +He S + 9.9192720E-02 1.0000000 +He P + 3.3333333E-01 1.0000000 +END + +basis "Li_ma-SVP" SPHERICAL +Li S + 2.6627786E+02 0.0064920 + 4.0069783E+01 0.0477479 + 9.0559944E+00 0.2026880 + 2.4503009E+00 0.4860657 + 7.2209572E-01 0.4362698 +Li S + 5.2810885E-02 1.0000000 +Li S + 2.0960949E-02 1.0000000 +Li P + 1.4500000E+00 0.2586000 + 3.0000000E-01 1.0000000 +Li P + 8.2000000E-02 1.0000000 +Li S + 6.9869829E-03 1.0000000 +Li P + 2.7333333E-02 1.0000000 +END + +basis "Be_ma-SVP" SPHERICAL +Be S + 5.1518616E+02 0.0055615 + 7.7511038E+01 0.0411901 + 1.7552482E+01 0.1791338 + 4.8028941E+00 0.4473672 + 1.4516214E+00 0.4200958 +Be S + 1.3281634E-01 1.0000000 +Be S + 4.5837372E-02 1.0000000 +Be P + 3.6316917E+00 -0.0290340 + 7.1695694E-01 -0.1687785 + 1.9541933E-01 -0.5140342 +Be P + 6.0515466E-02 1.0000000 +Be S + 1.5279124E-02 1.0000000 +Be P + 2.0171822E-02 1.0000000 +END + +basis "B_ma-SVP" SPHERICAL +B S + 8.3931830E+02 -0.0055929 + 1.2626465E+02 -0.0415655 + 2.8620601E+01 -0.1829982 + 7.8793723E+00 -0.4654039 + 2.4088857E+00 -0.4417388 +B S + 2.5105109E-01 1.0000000 +B S + 8.3648866E-02 1.0000000 +B P + 6.0332224E+00 -0.0356037 + 1.2499158E+00 -0.1989578 + 3.3871676E-01 -0.5085020 +B P + 9.6415632E-02 1.0000000 +B D + 5.0000000E-01 1.0000000 +B S + 2.7882955E-02 1.0000000 +B P + 3.2138544E-02 1.0000000 +END + +basis "C_ma-SVP" SPHERICAL +C S + 1.2384017E+03 0.0054569 + 1.8629005E+02 0.0406384 + 4.2251176E+01 0.1802559 + 1.1676558E+01 0.4631512 + 3.5930506E+00 0.4408717 +C S + 4.0245147E-01 1.0000000 +C S + 1.3090183E-01 1.0000000 +C P + 9.4680971E+00 0.0383879 + 2.0103545E+00 0.2111703 + 5.4771005E-01 0.5132817 +C P + 1.5268614E-01 1.0000000 +C D + 8.0000000E-01 1.0000000 +C S + 4.3633942E-02 1.0000000 +C P + 5.0895379E-02 1.0000000 +END + +basis "N_ma-SVP" SPHERICAL +N S + 1.7128416E+03 -0.0053934 + 2.5764813E+02 -0.0402216 + 5.8458246E+01 -0.1793114 + 1.6198368E+01 -0.4637632 + 5.0052601E+00 -0.4417142 +N S + 5.8731857E-01 1.0000000 +N S + 1.8764592E-01 1.0000000 +N P + 1.3571470E+01 -0.0400724 + 2.9257373E+00 -0.2180705 + 7.9927751E-01 -0.5129447 +N P + 2.1954348E-01 1.0000000 +N D + 1.0000000E+00 1.0000000 +N S + 6.2548641E-02 1.0000000 +N P + 7.3181160E-02 1.0000000 +END + +basis "O_ma-SVP" SPHERICAL +O S + 2.2661768E+03 -0.0053432 + 3.4087010E+02 -0.0398900 + 7.7363135E+01 -0.1785391 + 2.1479645E+01 -0.4642768 + 6.6589433E+00 -0.4430975 +O S + 8.0975976E-01 1.0000000 +O S + 2.5530772E-01 1.0000000 +O P + 1.7721504E+01 0.0433946 + 3.8635505E+00 0.2309412 + 1.0480921E+00 0.5137531 +O P + 2.7641544E-01 1.0000000 +O D + 1.2000000E+00 1.0000000 +O S + 8.5102574E-02 1.0000000 +O P + 9.2138481E-02 1.0000000 +END + +basis "F_ma-SVP" SPHERICAL +F S + 2.8948326E+03 -0.0053408 + 4.3541939E+02 -0.0399043 + 9.8843329E+01 -0.1791277 + 2.7485198E+01 -0.4675809 + 8.5405498E+00 -0.4465313 +F S + 1.0654578E+00 1.0000000 +F S + 3.3247347E-01 1.0000000 +F P + 2.2696634E+01 -0.0452129 + 4.9872339E+00 -0.2375432 + 1.3491614E+00 -0.5128735 +F P + 3.4829882E-01 1.0000000 +F D + 1.4000000E+00 1.0000000 +F S + 1.1082449E-01 1.0000000 +F P + 1.1609961E-01 1.0000000 +END + +basis "Ne_ma-SVP" SPHERICAL +Ne S + 3.5989737E+03 -0.0053259 + 5.4132073E+02 -0.0398174 + 1.2290450E+02 -0.1791436 + 3.4216617E+01 -0.4689358 + 1.0650584E+01 -0.4478254 +Ne S + 1.3545954E+00 1.0000000 +Ne S + 4.1919363E-01 1.0000000 +Ne P + 2.8424054E+01 -0.0460319 + 6.2822511E+00 -0.2399318 + 1.6978715E+00 -0.5087172 +Ne P + 4.3300700E-01 1.0000000 +Ne D + 1.8880000E+00 1.0000000 +Ne S + 1.3973121E-01 1.0000000 +Ne P + 1.4433567E-01 1.0000000 +END + +basis "Na_ma-SVP" SPHERICAL +Na S + 4.0982004E+03 -0.0058536 + 6.1649374E+02 -0.0436472 + 1.3996644E+02 -0.1943147 + 3.9073441E+01 -0.4868507 + 1.1929847E+01 -0.4188171 +Na S + 2.0659966E+01 0.0859497 + 1.9838861E+00 -0.5635914 + 6.4836324E-01 -0.5195401 +Na S + 5.2443967E-02 1.0000000 +Na S + 2.8048161E-02 1.0000000 +Na P + 7.5401862E+01 0.0154354 + 1.7274819E+01 0.0997383 + 5.1842347E+00 0.3120959 + 1.6601212E+00 0.4929567 + 5.1232529E-01 0.3242040 +Na P + 5.2000000E-02 1.0000000 +Na D + 1.3100000E-01 1.0000000 +Na S + 9.3493869E-03 1.0000000 +Na P + 1.7333333E-02 1.0000000 +END + +basis "Mg_ma-SVP" SPHERICAL +Mg S + 4.9538339E+03 -0.0057779 + 7.4518044E+02 -0.0431248 + 1.6921605E+02 -0.1926822 + 4.7300672E+01 -0.4864144 + 1.4461337E+01 -0.4255089 +Mg S + 2.4768175E+01 0.0879570 + 2.4940945E+00 -0.5516506 + 8.7807585E-01 -0.5344329 +Mg S + 8.7212782E-02 1.0000000 +Mg S + 3.3599294E-02 1.0000000 +Mg P + 9.8053010E+01 -0.0144806 + 2.2586932E+01 -0.0954958 + 6.8391510E+00 -0.3078767 + 2.2332844E+00 -0.4993629 + 7.1606599E-01 -0.3150348 +Mg P + 1.8914796E-01 1.0000000 +Mg P + 5.3768755E-02 1.0000000 +Mg D + 1.0100000E-01 1.0000000 +Mg S + 1.1199765E-02 1.0000000 +Mg P + 1.7922918E-02 1.0000000 +END + +basis "Al_ma-SVP" SPHERICAL +Al S + 5.8875727E+03 0.0013483 + 8.8561226E+02 0.0100716 + 2.0113605E+02 0.0451325 + 5.6284975E+01 0.1146127 + 1.7229551E+01 0.1015961 +Al S + 2.9340250E+01 0.0693475 + 3.0439630E+00 -0.4252812 + 1.1285540E+00 -0.4144983 +Al S + 1.4234175E-01 1.0000000 +Al S + 5.4400192E-02 1.0000000 +Al P + 1.4511919E+02 0.0063963 + 3.3717895E+01 0.0441894 + 1.0369863E+01 0.1558158 + 3.5135616E+00 0.2863529 + 1.1980050E+00 0.2292142 +Al P + 2.6583006E-01 1.0000000 +Al P + 7.1003362E-02 1.0000000 +Al D + 3.0000000E-01 1.0000000 +Al S + 1.8133397E-02 1.0000000 +Al P + 2.3667787E-02 1.0000000 +END + +basis "Si_ma-SVP" SPHERICAL +Si S + 6.9037119E+03 0.0013374 + 1.0384346E+03 0.0099967 + 2.3587581E+02 0.0449102 + 6.6069385E+01 0.1146364 + 2.0247946E+01 0.1028006 +Si S + 3.4353482E+01 0.0708373 + 3.6370788E+00 -0.4302884 + 1.4002049E+00 -0.4138277 +Si S + 2.0484415E-01 1.0000000 +Si S + 7.7994095E-02 1.0000000 +Si P + 1.7983907E+02 0.0061917 + 4.1907259E+01 0.0433994 + 1.2955294E+01 0.1563202 + 4.4383267E+00 0.2942000 + 1.5462248E+00 0.2353682 +Si P + 3.5607612E-01 1.0000000 +Si P + 1.0008514E-01 1.0000000 +Si D + 3.5000000E-01 1.0000000 +Si S + 2.5998032E-02 1.0000000 +Si P + 3.3361713E-02 1.0000000 +END + +basis "P_ma-SVP" SPHERICAL +P S + 8.0024795E+03 0.0057503 + 1.2036814E+03 0.0430076 + 2.7344227E+02 0.1936399 + 7.6655542E+01 0.4965169 + 2.3516927E+01 0.4498326 +P S + 3.9791683E+01 0.0951881 + 4.2770343E+00 -0.5764984 + 1.6940257E+00 -0.5423958 +P S + 2.7567675E-01 1.0000000 +P S + 1.0495590E-01 1.0000000 +P P + 2.1950756E+02 0.0092101 + 5.1274155E+01 0.0654098 + 1.5921596E+01 0.2403373 + 5.5069913E+00 0.4631832 + 1.9537719E+00 0.3739256 +P P + 4.7803398E-01 1.0000000 +P P + 1.3657953E-01 1.0000000 +P D + 4.5000000E-01 1.0000000 +P S + 3.4985300E-02 1.0000000 +P P + 4.5526509E-02 1.0000000 +END + +basis "S_ma-SVP" SPHERICAL +S S + 9.1849303E+03 -0.0022294 + 1.3815106E+03 -0.0166830 + 3.1387148E+02 -0.0752624 + 8.8053871E+01 -0.1937683 + 2.7039915E+01 -0.1771802 +S S + 4.5648731E+01 -0.1073606 + 4.9664522E+00 0.6506629 + 2.0116242E+00 0.5971216 +S S + 3.5661077E-01 1.0000000 +S S + 1.3507221E-01 1.0000000 +S P + 2.6198233E+02 -0.0092730 + 6.1306895E+01 -0.0665477 + 1.9103730E+01 -0.2482860 + 6.6567720E+00 -0.4870385 + 2.3959635E+00 -0.3933785 +S P + 6.1776162E-01 1.0000000 +S P + 1.6993377E-01 1.0000000 +S D + 5.5000000E-01 1.0000000 +S S + 4.5024072E-02 1.0000000 +S P + 5.6644590E-02 1.0000000 +END + +basis "Cl_ma-SVP" SPHERICAL +Cl S + 1.0449828E+04 0.0019708 + 1.5717365E+03 0.0147547 + 3.5712066E+02 0.0666791 + 1.0025186E+02 0.1722892 + 3.0812728E+01 0.1588379 +Cl S + 5.1923789E+01 -0.1000930 + 5.7045761E+00 0.6084175 + 2.3508377E+00 0.5435215 +Cl S + 4.4605125E-01 1.0000000 +Cl S + 1.6848856E-01 1.0000000 +Cl P + 3.0766791E+02 -0.0087801 + 7.2102016E+01 -0.0635634 + 2.2532680E+01 -0.2401643 + 7.8991765E+00 -0.4779887 + 2.8767268E+00 -0.3851585 +Cl P + 7.7459364E-01 1.0000000 +Cl P + 2.1037700E-01 1.0000000 +Cl D + 6.5000000E-01 1.0000000 +Cl S + 5.6162854E-02 1.0000000 +Cl P + 7.0125666E-02 1.0000000 +END + +basis "Ar_ma-SVP" SPHERICAL +Ar S + 1.1797120E+04 0.0020214 + 1.7743523E+03 0.0151399 + 4.0318876E+02 0.0685254 + 1.1324934E+02 0.1776293 + 3.4835298E+01 0.1649650 +Ar S + 5.8614775E+01 -0.1034339 + 6.4922045E+00 0.6313337 + 2.7117014E+00 0.5488757 +Ar S + 5.4412975E-01 1.0000000 +Ar S + 2.0517411E-01 1.0000000 +Ar P + 3.5628707E+02 -0.0087322 + 8.3593133E+01 -0.0636803 + 2.6186704E+01 -0.2431191 + 9.2257276E+00 -0.4895607 + 3.3922755E+00 -0.3922919 +Ar P + 9.4740534E-01 1.0000000 +Ar P + 2.5659135E-01 1.0000000 +Ar D + 6.9600000E-01 1.0000000 +Ar S + 6.8391370E-02 1.0000000 +Ar P + 8.5530450E-02 1.0000000 +END + +basis "K_ma-SVP" SPHERICAL +K S + 3.1478747E+04 0.0039839 + 4.7268876E+03 0.0305018 + 1.0754345E+03 0.1507375 + 3.0339811E+02 0.5191294 + 9.8327113E+01 1.0366957 + 3.3636222E+01 0.7639896 +K S + 6.5639210E+01 -0.2824262 + 7.3162592E+00 1.6914936 + 2.8902580E+00 1.2965332 +K S + 4.5459749E+00 -0.0076344 + 7.0404124E-01 0.0256357 + 2.8266889E-01 0.0166069 +K S + 2.9058164E-02 1.0000000 +K S + 1.2111638E-02 1.0000000 +K P + 3.6122492E+02 0.0209065 + 8.4670222E+01 0.1504364 + 2.6469088E+01 0.5544006 + 9.2658078E+00 1.0409010 + 3.3423388E+00 0.6782534 +K P + 1.5100876E+00 0.7524819 + 5.6568375E-01 1.3708585 + 2.0817008E-01 0.6604763 +K P + 4.1737000E-02 1.0000000 +K D + 3.5300000E-01 1.0000000 +K D + 9.8000000E-02 1.0000000 +K S + 4.0372127E-03 1.0000000 +K P + 1.3912333E-02 1.0000000 +END + +basis "Ca_ma-SVP" SPHERICAL +Ca S + 3.5138714E+04 0.0039483 + 5.2764111E+03 0.0302342 + 1.2004693E+03 0.1495202 + 3.3871811E+02 0.5159735 + 1.0985386E+02 1.0339510 + 3.7608880E+01 0.7693793 +Ca S + 7.3107978E+01 -0.2826853 + 8.2407706E+00 1.6796092 + 3.2959813E+00 1.2803766 +Ca S + 5.2341801E+00 -0.0076869 + 8.4187221E-01 0.0253824 + 3.6510294E-01 0.0165122 +Ca S + 5.1222403E-02 1.0000000 +Ca S + 1.9825111E-02 1.0000000 +Ca P + 4.1311314E+02 0.0203271 + 9.6935786E+01 0.1473028 + 3.0372155E+01 0.5488717 + 1.0684777E+01 1.0440660 + 3.8821258E+00 0.6865349 +Ca P + 1.7993016E+00 0.7541025 + 6.9189057E-01 1.3409297 + 2.6364024E-01 0.5639199 +Ca P + 7.4979000E-02 1.0000000 +Ca D + 5.4979094E+00 0.0737700 + 1.3177128E+00 0.2605285 + 3.2188683E-01 0.4523384 +Ca D + 7.0528615E-02 1.0000000 +Ca S + 6.6083705E-03 1.0000000 +Ca P + 2.4993000E-02 1.0000000 +END + +basis "Sc_ma-SVP" SPHERICAL +Sc S + 3.8956082E+04 0.0039293 + 5.8495734E+03 0.0300932 + 1.3308813E+03 0.1489037 + 3.7555534E+02 0.5146428 + 1.2187261E+02 1.0337708 + 4.1760244E+01 0.7743685 +Sc S + 8.1060634E+01 -0.2831855 + 9.2059824E+00 1.6770807 + 3.7063216E+00 1.2594734 +Sc S + 5.9888910E+00 -0.0077821 + 9.7363432E-01 0.0254997 + 4.2041019E-01 0.0161916 +Sc S + 5.9440552E-02 1.0000000 +Sc S + 2.2897806E-02 1.0000000 +Sc P + 4.6631481E+02 0.0199843 + 1.0951217E+02 0.1456104 + 3.4375922E+01 0.5468747 + 1.2142097E+01 1.0479006 + 4.4336768E+00 0.6889489 +Sc P + 2.0971292E+00 0.7561921 + 8.0977607E-01 1.3178212 + 3.0834047E-01 0.5431227 +Sc P + 8.9748000E-02 1.0000000 +Sc D + 1.9240335E+01 0.0270391 + 5.1178996E+00 0.1380368 + 1.6554279E+00 0.3486909 + 5.4016356E-01 0.4859419 +Sc D + 1.6211215E-01 1.0000000 +Sc F + 3.4500000E-01 1.0000000 +Sc S + 7.6326021E-03 1.0000000 +Sc P + 2.9916000E-02 1.0000000 +END + +basis "Ti_ma-SVP" SPHERICAL +Ti S + 4.2961512E+04 0.0039128 + 6.4509759E+03 0.0299698 + 1.4677211E+03 0.1483635 + 4.1420997E+02 0.5134729 + 1.3448716E+02 1.0335365 + 4.6122210E+01 0.7785423 +Ti S + 8.9447763E+01 -0.2838540 + 1.0223346E+01 1.6772785 + 4.1353774E+00 1.2411928 +Ti S + 6.7896181E+00 -0.0078400 + 1.1106731E+00 0.0254955 + 4.7565976E-01 0.0160612 +Ti S + 6.5986957E-02 1.0000000 +Ti S + 2.5210342E-02 1.0000000 +Ti P + 5.2203685E+02 0.0197542 + 1.2268649E+02 0.1446068 + 3.8572904E+01 0.5466900 + 1.3672169E+01 1.0531648 + 5.0118529E+00 0.6911121 +Ti P + 2.4131928E+00 0.7580344 + 9.3252270E-01 1.3036241 + 3.5429058E-01 0.5363865 +Ti P + 1.0156100E-01 1.0000000 +Ti D + 2.3465126E+01 0.0265364 + 6.3332594E+00 0.1379645 + 2.0766490E+00 0.3531264 + 6.9027362E-01 0.4864712 +Ti D + 2.1088739E-01 1.0000000 +Ti F + 5.6200000E-01 1.0000000 +Ti S + 8.4034474E-03 1.0000000 +Ti P + 3.3853667E-02 1.0000000 +END + +basis "V_ma-SVP" SPHERICAL +V S + 4.7160376E+04 0.0014499 + 7.0814111E+03 0.0111064 + 1.6111621E+03 0.0550054 + 4.5472941E+02 0.1906025 + 1.4771321E+02 0.3843502 + 5.0699539E+01 0.2909555 +V S + 9.8262493E+01 -0.1094234 + 1.1294293E+01 0.6453949 + 4.5853360E+00 0.4711788 +V S + 7.6359690E+00 -0.2245495 + 1.2539837E+00 0.7259485 + 5.3271935E-01 0.4556058 +V S + 7.2246240E-02 1.0000000 +V S + 2.7358087E-02 1.0000000 +V P + 5.8055045E+02 0.0097315 + 1.3652341E+02 0.0715312 + 4.2983959E+01 0.2719769 + 1.5282799E+01 0.5261899 + 5.6202495E+00 0.3445253 +V P + 2.7485386E+00 0.3404040 + 1.0618550E+00 0.5798400 + 4.0235519E-01 0.2391164 +V P + 1.1124800E-01 1.0000000 +V D + 2.7358434E+01 0.0266419 + 7.4540604E+00 0.1399531 + 2.4633918E+00 0.3575107 + 8.2480925E-01 0.4848835 +V D + 2.5257905E-01 1.0000000 +V F + 8.3100000E-01 1.0000000 +V S + 9.1193625E-03 1.0000000 +V P + 3.7082667E-02 1.0000000 +END + +basis "Cr_ma-SVP" SPHERICAL +Cr S + 5.1528086E+04 0.0014406 + 7.7372103E+03 0.0110362 + 1.7603748E+03 0.0546767 + 4.9687707E+02 0.1896504 + 1.6146521E+02 0.3829541 + 5.5466352E+01 0.2909005 +Cr S + 1.0754733E+02 -0.1093228 + 1.2408672E+01 0.6447260 + 5.0423629E+00 0.4626271 +Cr S + 8.5461640E+00 -0.2271101 + 1.3900441E+00 0.7330153 + 5.6066603E-01 0.4422557 +Cr S + 7.1483706E-02 1.0000000 +Cr S + 2.8250688E-02 1.0000000 +Cr P + 6.4048536E+02 0.0096127 + 1.5069711E+02 0.0708898 + 4.7503755E+01 0.2706526 + 1.6934120E+01 0.5243734 + 6.2409681E+00 0.3410799 +Cr P + 3.0885463E+00 0.3397399 + 1.1791048E+00 0.5727206 + 4.3369774E-01 0.2458273 +Cr P + 1.2067500E-01 1.0000000 +Cr D + 2.7559479E+01 0.0306125 + 7.4687020E+00 0.1559327 + 2.4345904E+00 0.3698442 + 7.8244755E-01 0.4707112 +Cr D + 2.1995774E-01 1.0000000 +Cr F + 1.1470000E+00 1.0000000 +Cr S + 9.4168959E-03 1.0000000 +Cr P + 4.0225000E-02 1.0000000 +END + +basis "Mn_ma-SVP" SPHERICAL +Mn S + 5.6137009E+04 0.0014321 + 8.4292064E+03 0.0109725 + 1.9178277E+03 0.0543825 + 5.4136230E+02 0.1888434 + 1.7600069E+02 0.3819803 + 6.0500477E+01 0.2915677 +Mn S + 1.1717283E+02 -0.1093366 + 1.3596973E+01 0.6430504 + 5.5483996E+00 0.4584897 +Mn S + 9.4662854E+00 -0.2253898 + 1.5595006E+00 0.7230776 + 6.5230206E-01 0.4530072 +Mn S + 8.4003734E-02 1.0000000 +Mn S + 3.1256099E-02 1.0000000 +Mn P + 7.0600498E+02 0.0095056 + 1.6619729E+02 0.0703563 + 5.2452062E+01 0.2700556 + 1.8746933E+01 0.5257434 + 6.9282992E+00 0.3425403 +Mn P + 3.4772205E+00 0.3399407 + 1.3406906E+00 0.5720384 + 5.0498803E-01 0.2384761 +Mn P + 1.2765000E-01 1.0000000 +Mn D + 3.5423265E+01 0.0269853 + 9.7814221E+00 0.1438346 + 3.2673489E+00 0.3641896 + 1.1026472E+00 0.4815267 +Mn D + 3.3743206E-01 1.0000000 +Mn F + 1.3260000E+00 1.0000000 +Mn S + 1.0418700E-02 1.0000000 +Mn P + 4.2550000E-02 1.0000000 +END + +basis "Fe_ma-SVP" SPHERICAL +Fe S + 6.0923641E+04 0.0014302 + 9.1478894E+03 0.0109588 + 2.0813506E+03 0.0543326 + 5.8755977E+02 0.1888500 + 1.9109044E+02 0.3825307 + 6.5732730E+01 0.2930834 +Fe S + 1.2725892E+02 -0.1096456 + 1.4830913E+01 0.6438763 + 6.0653307E+00 0.4547235 +Fe S + 1.0449944E+01 -0.2253964 + 1.7245228E+00 0.7216440 + 7.1772177E-01 0.4498549 +Fe S + 9.1449828E-02 1.0000000 +Fe S + 3.3706691E-02 1.0000000 +Fe P + 7.7343751E+02 0.0094326 + 1.8215150E+02 0.0700296 + 5.7547273E+01 0.2699365 + 2.0614989E+01 0.5270001 + 7.6348558E+00 0.3428415 +Fe P + 3.8719328E+00 0.3397440 + 1.4924724E+00 0.5684259 + 5.6061285E-01 0.2364937 +Fe P + 1.3491500E-01 1.0000000 +Fe D + 3.8968133E+01 0.0278797 + 1.0800067E+01 0.1485832 + 3.6136458E+00 0.3690548 + 1.2129968E+00 0.4774510 +Fe D + 3.6524393E-01 1.0000000 +Fe F + 1.5980000E+00 1.0000000 +Fe S + 1.1235564E-02 1.0000000 +Fe P + 4.4971667E-02 1.0000000 +END + +basis "Co_ma-SVP" SPHERICAL +Co S + 6.5902208E+04 0.0014285 + 9.8953896E+03 0.0109461 + 2.2514306E+03 0.0542860 + 6.3561097E+02 0.1888518 + 2.0678821E+02 0.3830163 + 7.1179243E+01 0.2944355 +Co S + 1.3777268E+02 -0.1099022 + 1.6118079E+01 0.6445554 + 6.6030328E+00 0.4511679 +Co S + 1.1479916E+01 -0.2259385 + 1.8956426E+00 0.7223141 + 7.8466232E-01 0.4490381 +Co S + 9.8425774E-02 1.0000000 +Co S + 3.5945742E-02 1.0000000 +Co P + 8.4364359E+02 0.0093866 + 1.9876387E+02 0.0698802 + 6.2854963E+01 0.2703707 + 2.2562842E+01 0.5290479 + 8.3713209E+00 0.3435703 +Co P + 4.2858720E+00 0.3402800 + 1.6508042E+00 0.5669339 + 6.1834231E-01 0.2361798 +Co P + 1.4130800E-01 1.0000000 +Co D + 4.2927868E+01 0.0284878 + 1.1942533E+01 0.1520695 + 4.0046496E+00 0.3731091 + 1.3413194E+00 0.4754984 +Co D + 4.0015010E-01 1.0000000 +Co F + 1.9030000E+00 1.0000000 +Co S + 1.1981914E-02 1.0000000 +Co P + 4.7102667E-02 1.0000000 +END + +basis "Ni_ma-SVP" SPHERICAL +Ni S + 7.1074803E+04 0.0014260 + 1.0672021E+04 0.0109282 + 2.4281389E+03 0.0542126 + 6.8553595E+02 0.1887477 + 2.2310073E+02 0.3832462 + 7.6842014E+01 0.2955064 +Ni S + 1.4871122E+02 -0.1101444 + 1.7459155E+01 0.6452143 + 7.1625281E+00 0.4479784 +Ni S + 1.2556137E+01 -0.2264540 + 2.0735740E+00 0.7232096 + 8.5382641E-01 0.4486803 +Ni S + 1.0536766E-01 1.0000000 +Ni S + 3.8134088E-02 1.0000000 +Ni P + 9.1673609E+02 0.0093440 + 2.1606140E+02 0.0697374 + 6.8383915E+01 0.2707350 + 2.4593844E+01 0.5307830 + 9.1392960E+00 0.3441023 +Ni P + 4.7193372E+00 0.3407608 + 1.8161849E+00 0.5658017 + 6.7840751E-01 0.2361672 +Ni P + 1.4658800E-01 1.0000000 +Ni D + 4.7093832E+01 0.0289823 + 1.3146464E+01 0.1549500 + 4.4170549E+00 0.3763312 + 1.4771565E+00 0.4736510 +Ni D + 4.3735922E-01 1.0000000 +Ni F + 2.1740000E+00 1.0000000 +Ni S + 1.2711363E-02 1.0000000 +Ni P + 4.8862667E-02 1.0000000 +END + +basis "Cu_ma-SVP" SPHERICAL +Cu S + 7.6381348E+04 0.0014336 + 1.1468777E+04 0.0109867 + 2.6094246E+03 0.0545137 + 7.3675033E+02 0.1899013 + 2.3982420E+02 0.3858196 + 8.2656829E+01 0.2979061 +Cu S + 1.6013544E+02 -0.1114678 + 1.8834178E+01 0.6534930 + 7.7176596E+00 0.4477053 +Cu S + 1.3710847E+01 -0.2287091 + 2.2349896E+00 0.7346442 + 8.7818360E-01 0.4327307 +Cu S + 8.7187458E-02 1.0000000 +Cu S + 3.2969115E-02 1.0000000 +Cu P + 9.9124076E+02 0.0093878 + 2.3369376E+02 0.0702083 + 7.4020931E+01 0.2732352 + 2.6664967E+01 0.5358079 + 9.9192087E+00 0.3457579 +Cu P + 5.1519554E+00 0.3422911 + 1.9638206E+00 0.5645659 + 7.1560097E-01 0.2407858 +Cu P + 1.5506500E-01 1.0000000 +Cu D + 4.7335050E+01 0.0323755 + 1.3161666E+01 0.1681022 + 4.3693777E+00 0.3847771 + 1.4132925E+00 0.4614788 +Cu D + 3.8878001E-01 1.0000000 +Cu F + 2.2330000E+00 1.0000000 +Cu S + 1.0989705E-02 1.0000000 +Cu P + 5.1688333E-02 1.0000000 +END + +basis "Zn_ma-SVP" SPHERICAL +Zn S + 8.2000712E+04 0.0014211 + 1.2312472E+04 0.0108915 + 2.8013944E+03 0.0540572 + 7.9099424E+02 0.1884746 + 2.5756551E+02 0.3834655 + 8.8814933E+01 0.2972379 +Zn S + 1.7186354E+02 -0.1105185 + 2.0302535E+01 0.6460772 + 8.3464123E+00 0.4422012 +Zn S + 1.4847537E+01 -0.2270531 + 2.4495030E+00 0.7243322 + 9.9845822E-01 0.4483650 +Zn S + 1.1891308E-01 1.0000000 +Zn S + 4.2297429E-02 1.0000000 +Zn P + 1.0715185E+03 0.0092768 + 2.5269712E+02 0.0695411 + 8.0100829E+01 0.2715677 + 2.8903393E+01 0.5340136 + 1.0768900E+01 0.3450132 +Zn P + 5.6446213E+00 0.3412960 + 2.1678291E+00 0.5639052 + 8.0540898E-01 0.2367611 +Zn P + 1.6245500E-01 1.0000000 +Zn D + 5.6088939E+01 0.0295889 + 1.5751909E+01 0.1587257 + 5.3115812E+00 0.3797623 + 1.7737905E+00 0.4689896 +Zn D + 5.1975584E-01 1.0000000 +Zn F + 2.6140000E+00 1.0000000 +Zn S + 1.4099143E-02 1.0000000 +Zn P + 5.4151667E-02 1.0000000 +END + +basis "Ga_ma-SVP" SPHERICAL +Ga S + 8.7842126E+04 0.0014272 + 1.3189496E+04 0.0109389 + 3.0009482E+03 0.0543082 + 8.4738426E+02 0.1895106 + 2.7600981E+02 0.3861519 + 9.5216672E+01 0.3005108 +Ga S + 1.8400704E+02 -0.1112446 + 2.1827051E+01 0.6483132 + 9.0026964E+00 0.4435838 +Ga S + 1.6033177E+01 -0.2301430 + 2.6707725E+00 0.7294686 + 1.1252834E+00 0.4621498 +Ga S + 1.5967609E-01 1.0000000 +Ga S + 5.7643045E-02 1.0000000 +Ga P + 1.1672666E+03 0.0090974 + 2.7538063E+02 0.0684563 + 8.7375073E+01 0.2692229 + 3.1597255E+01 0.5350790 + 1.1824123E+01 0.3527906 +Ga P + 6.2881845E+00 0.3393824 + 2.5199853E+00 0.5687195 + 1.0169726E+00 0.2771769 +Ga P + 2.4748374E-01 1.0000000 +Ga P + 6.6685294E-02 1.0000000 +Ga D + 6.5354238E+01 0.0273701 + 1.8504657E+01 0.1509946 + 6.3179621E+00 0.3748533 + 2.1641389E+00 0.4751061 +Ga D + 6.6693093E-01 1.0000000 +Ga D + 2.0700000E-01 1.0000000 +Ga S + 1.9214348E-02 1.0000000 +Ga P + 2.2228431E-02 1.0000000 +END + +basis "Ge_ma-SVP" SPHERICAL +Ge S + 9.3889837E+04 0.0014234 + 1.4097498E+04 0.0109108 + 3.2075477E+03 0.0541837 + 9.0576727E+02 0.1892282 + 2.9511015E+02 0.3861285 + 1.0184713E+02 0.3016405 +Ge S + 1.9656720E+02 -0.1111877 + 2.3405293E+01 0.6461601 + 9.6839117E+00 0.4418890 +Ge S + 1.7269737E+01 -0.2302742 + 2.8964622E+00 0.7301717 + 1.2553621E+00 0.4619722 +Ge S + 2.0213081E-01 1.0000000 +Ge S + 7.3867911E-02 1.0000000 +Ge P + 1.2592086E+03 0.0090115 + 2.9715626E+02 0.0679868 + 9.4353388E+01 0.2685386 + 3.4176330E+01 0.5365965 + 1.2816140E+01 0.3563351 +Ge P + 6.8471030E+00 0.3390069 + 2.7717364E+00 0.5680937 + 1.1458418E+00 0.2724654 +Ge P + 3.0679632E-01 1.0000000 +Ge P + 8.9283644E-02 1.0000000 +Ge D + 7.4782168E+01 0.0257559 + 2.1310850E+01 0.1453682 + 7.3464792E+00 0.3713421 + 2.5656271E+00 0.4800300 +Ge D + 8.1981773E-01 1.0000000 +Ge D + 2.4600000E-01 1.0000000 +Ge S + 2.4622637E-02 1.0000000 +Ge P + 2.9761215E-02 1.0000000 +END + +basis "As_ma-SVP" SPHERICAL +As S + 1.0014653E+05 0.0014258 + 1.5036862E+04 0.0109302 + 3.4212903E+03 0.0542942 + 9.6616966E+02 0.1897608 + 3.1487394E+02 0.3877520 + 1.0870824E+02 0.3040281 +As S + 2.0954239E+02 -0.1116209 + 2.5038221E+01 0.6469761 + 1.0390964E+01 0.4422361 +As S + 1.8555090E+01 -0.2299419 + 3.1281217E+00 0.7331911 + 1.3884885E+00 0.4553365 +As S + 2.4714362E-01 1.0000000 +As S + 9.1429429E-02 1.0000000 +As P + 1.3556444E+03 0.0089183 + 3.1999929E+02 0.0674548 + 1.0167734E+02 0.2675977 + 3.6886324E+01 0.5377684 + 1.3861116E+01 0.3599257 +As P + 7.4260667E+00 0.3403685 + 3.0316247E+00 0.5703015 + 1.2783078E+00 0.2660617 +As P + 3.7568503E-01 1.0000000 +As P + 1.1394805E-01 1.0000000 +As D + 8.4445515E+01 0.0245184 + 2.4190416E+01 0.1410745 + 8.4045015E+00 0.3687523 + 2.9808971E+00 0.4840956 +As D + 9.7909243E-01 1.0000000 +As D + 2.9300000E-01 1.0000000 +As S + 3.0476476E-02 1.0000000 +As P + 3.7982685E-02 1.0000000 +END + +basis "Se_ma-SVP" SPHERICAL +Se S + 1.0661220E+05 0.0014275 + 1.6007605E+04 0.0109435 + 3.6421700E+03 0.0543742 + 1.0285913E+03 0.1901809 + 3.3530299E+02 0.3891302 + 1.1580129E+02 0.3062021 +Se S + 2.2293325E+02 -0.1119881 + 2.6726258E+01 0.6475212 + 1.1124502E+01 0.4424198 +Se S + 1.9888520E+01 -0.2285723 + 3.3668474E+00 0.7359136 + 1.5249278E+00 0.4433020 +Se S + 2.9630038E-01 1.0000000 +Se S + 1.1009289E-01 1.0000000 +Se P + 1.4559068E+03 0.0088204 + 3.4375102E+02 0.0668759 + 1.0929555E+02 0.2664058 + 3.9707711E+01 0.5383493 + 1.4950185E+01 0.3630328 +Se P + 8.0208962E+00 0.3415381 + 3.2934650E+00 0.5725791 + 1.4058602E+00 0.2554981 +Se P + 4.5076123E-01 1.0000000 +Se P + 1.3353413E-01 1.0000000 +Se D + 9.4494024E+01 0.0234901 + 2.7188185E+01 0.1374774 + 9.5091567E+00 0.3664993 + 3.4170517E+00 0.4875099 +Se D + 1.1479590E+00 1.0000000 +Se D + 3.3800000E-01 1.0000000 +Se S + 3.6697630E-02 1.0000000 +Se P + 4.4511378E-02 1.0000000 +END + +basis "Br_ma-SVP" SPHERICAL +Br S + 1.1328639E+05 0.0014283 + 1.7009626E+04 0.0109504 + 3.8701843E+03 0.0544210 + 1.0930357E+03 0.1904791 + 3.5639722E+02 0.3902464 + 1.2312540E+02 0.3081443 +Br S + 2.3674084E+02 -0.1122807 + 2.8468661E+01 0.6477596 + 1.1883444E+01 0.4423558 +Br S + 2.1269633E+01 -0.2264258 + 3.6129227E+00 0.7382371 + 1.6626649E+00 0.4268387 +Br S + 3.4823793E-01 1.0000000 +Br S + 1.3019031E-01 1.0000000 +Br P + 1.5602802E+03 0.0087167 + 3.6847859E+02 0.0662436 + 1.1722979E+02 0.2649561 + 4.2648909E+01 0.5383916 + 1.6087225E+01 0.3657939 +Br P + 8.6352810E+00 0.3424879 + 3.5613666E+00 0.5750068 + 1.5292627E+00 0.2433039 +Br P + 5.3064295E-01 1.0000000 +Br P + 1.5702759E-01 1.0000000 +Br D + 1.0485519E+02 0.0226501 + 3.0281144E+01 0.1345548 + 1.0651394E+01 0.3647445 + 3.8699456E+00 0.4904459 +Br D + 1.3240877E+00 1.0000000 +Br D + 3.8900000E-01 1.0000000 +Br S + 4.3396771E-02 1.0000000 +Br P + 5.2342530E-02 1.0000000 +END + +basis "Kr_ma-SVP" SPHERICAL +Kr S + 1.2016565E+05 0.0014294 + 1.8042500E+04 0.0109596 + 4.1051800E+03 0.0544796 + 1.1594447E+03 0.1908124 + 3.7813810E+02 0.3914045 + 1.3067610E+02 0.3100735 +Kr S + 2.5096373E+02 -0.1125860 + 3.0265930E+01 0.6481632 + 1.2668111E+01 0.4424024 +Kr S + 2.2697940E+01 -0.2239196 + 3.8673017E+00 0.7406095 + 1.8013707E+00 0.4080366 +Kr S + 4.0308639E-01 1.0000000 +Kr S + 1.5170528E-01 1.0000000 +Kr P + 1.6685737E+03 0.0086215 + 3.9413863E+02 0.0656655 + 1.2546645E+02 0.2636658 + 4.5704993E+01 0.5386766 + 1.7270133E+01 0.3686517 +Kr P + 9.2699488E+00 0.3434619 + 3.8364618E+00 0.5778478 + 1.6467163E+00 0.2307562 +Kr P + 6.1479686E-01 1.0000000 +Kr P + 1.8319467E-01 1.0000000 +Kr D + 1.1555869E+02 0.0219455 + 3.3477986E+01 0.1321121 + 1.1834450E+01 0.3633331 + 4.3408255E+00 0.4930048 +Kr D + 1.5079273E+00 1.0000000 +Kr D + 4.4300000E-01 1.0000000 +Kr S + 5.0568426E-02 1.0000000 +Kr P + 6.1064891E-02 1.0000000 +END + +basis "Rb_ma-SVP" SPHERICAL +Rb S + 4.6687885E+00 0.2900853 + 2.9442428E+00 -0.6774009 + 5.8171263E-01 0.4571239 +Rb S + 4.5147934E-01 1.0000000 +Rb S + 2.1604924E-01 1.0000000 +Rb S + 3.2088817E-02 1.0000000 +Rb S + 1.3833878E-02 1.0000000 +Rb P + 5.5234179E+00 0.0512347 + 3.4120150E+00 -0.1733703 + 7.6899022E-01 0.4333968 + 3.3088072E-01 0.5535433 +Rb P + 1.3423268E-01 1.0000000 +Rb P + 2.0642680E-02 1.0000000 +Rb D + 2.2600000E-01 1.0000000 +Rb D + 2.7432281E-02 1.0000000 +Rb S + 4.6112927E-03 1.0000000 +Rb P + 6.8808932E-03 1.0000000 +END + +basis "Sr_ma-SVP" SPHERICAL +Sr S + 5.9276429E+00 0.1969877 + 3.0691275E+00 -0.6485221 + 7.0675488E-01 0.6206473 +Sr S + 3.3824024E-01 1.0000000 +Sr S + 6.1768869E-02 1.0000000 +Sr S + 2.5767593E-02 1.0000000 +Sr P + 2.4324720E+00 -0.3714506 + 1.6642340E+00 0.3785682 + 5.9455472E-01 0.5987449 + 2.6152622E-01 0.3531402 +Sr P + 1.0258814E-01 1.0000000 +Sr P + 3.3223404E-02 1.0000000 +Sr D + 3.6180810E+00 -0.0075010 + 9.9665600E-01 0.1080980 + 3.9073500E-01 0.2785400 + 1.2277000E-01 0.4773180 +Sr D + 3.6655000E-02 1.0000000 +Sr S + 8.5891977E-03 1.0000000 +Sr P + 1.1074468E-02 1.0000000 +END + +basis "Y_ma-SVP" SPHERICAL +Y S + 5.1329580E+00 -1.3864845 + 4.2401920E+00 1.9459581 + 1.2982800E+00 0.4418260 +Y S + 8.2904954E-01 1.0000000 +Y S + 3.4752759E-01 1.0000000 +Y S + 6.8418879E-02 1.0000000 +Y S + 2.7323993E-02 1.0000000 +Y P + 2.7279200E+00 -0.3724988 + 1.9790500E+00 0.3257207 + 7.9980887E-01 0.5009466 + 3.8409397E-01 0.4438593 +Y P + 1.6173582E-01 1.0000000 +Y P + 3.0000000E-02 1.0000000 +Y D + 3.9030833E+00 -0.0098210 + 1.1363234E+00 0.1918363 + 4.5617044E-01 0.4059779 + 1.7470951E-01 0.4386149 +Y D + 6.1978797E-02 1.0000000 +Y F + 2.6515000E-01 1.0000000 +Y S + 9.1079976E-03 1.0000000 +Y P + 1.0000000E-02 1.0000000 +END + +basis "Zr_ma-SVP" SPHERICAL +Zr S + 5.8737890E+00 0.5425556 + 4.2872700E+00 -0.9524133 + 1.4641370E+00 -0.1370393 +Zr S + 8.3727682E-01 1.0000000 +Zr S + 3.6849807E-01 1.0000000 +Zr S + 7.7806859E-02 1.0000000 +Zr S + 3.0273088E-02 1.0000000 +Zr P + 2.8742240E+00 -0.4662409 + 2.1199010E+00 0.4588313 + 7.8845821E-01 0.5885391 + 3.6332580E-01 0.3582223 +Zr P + 1.4951762E-01 1.0000000 +Zr P + 3.0000000E-02 1.0000000 +Zr D + 4.2898624E+00 -0.0122129 + 1.3615557E+00 0.1969242 + 5.6937551E-01 0.4205783 + 2.2674949E-01 0.4275703 +Zr D + 8.3011032E-02 1.0000000 +Zr F + 3.9261000E-01 1.0000000 +Zr S + 1.0091029E-02 1.0000000 +Zr P + 1.0000000E-02 1.0000000 +END + +basis "Nb_ma-SVP" SPHERICAL +Nb S + 6.5663010E+00 -0.9491791 + 4.5864380E+00 1.5736373 + 3.7537700E+00 0.3638042 +Nb S + 8.4187717E-01 1.0000000 +Nb S + 3.8160666E-01 1.0000000 +Nb S + 8.5819911E-02 1.0000000 +Nb S + 3.2702330E-02 1.0000000 +Nb P + 3.0700630E+00 -0.5102512 + 2.2379640E+00 0.5357060 + 8.0801970E-01 0.6310222 + 3.5783343E-01 0.3020591 +Nb P + 1.3820085E-01 1.0000000 +Nb P + 3.6000000E-02 1.0000000 +Nb D + 4.6170976E+00 -0.0135745 + 1.5663438E+00 0.2037431 + 6.6952426E-01 0.4299745 + 2.7140947E-01 0.4179975 +Nb D + 1.0054427E-01 1.0000000 +Nb F + 5.2270000E-01 1.0000000 +Nb S + 1.0900777E-02 1.0000000 +Nb P + 1.2000000E-02 1.0000000 +END + +basis "Mo_ma-SVP" SPHERICAL +Mo S + 7.2033800E+00 -0.8931062 + 5.0522950E+00 1.6074096 + 2.9135330E+00 0.2780419 +Mo S + 9.7858219E-01 1.0000000 +Mo S + 4.4369154E-01 1.0000000 +Mo S + 9.2150091E-02 1.0000000 +Mo S + 3.4802247E-02 1.0000000 +Mo P + 3.1518660E+00 -0.7187304 + 2.4534820E+00 0.7644289 + 8.5030192E-01 0.6480859 + 3.6918237E-01 0.2679212 +Mo P + 1.3490627E-01 1.0000000 +Mo P + 3.8200000E-02 1.0000000 +Mo D + 5.0044445E+00 -0.0215874 + 1.7736823E+00 0.2095868 + 7.6950592E-01 0.4373088 + 3.1530879E-01 0.4112393 +Mo D + 1.1754374E-01 1.0000000 +Mo F + 6.5545000E-01 1.0000000 +Mo S + 1.1600749E-02 1.0000000 +Mo P + 1.2733333E-02 1.0000000 +END + +basis "Tc_ma-SVP" SPHERICAL +Tc S + 7.4344020E+00 -1.1436290 + 5.5513270E+00 1.8752001 + 3.0230860E+00 0.2395285 +Tc S + 1.0647444E+00 1.0000000 +Tc S + 4.8127808E-01 1.0000000 +Tc S + 9.8299017E-02 1.0000000 +Tc S + 3.6659978E-02 1.0000000 +Tc P + 3.4490050E+00 -0.7227751 + 2.6927370E+00 0.7645896 + 9.4427371E-01 0.6453323 + 4.1348149E-01 0.2719567 +Tc P + 1.5488152E-01 1.0000000 +Tc P + 4.0300000E-02 1.0000000 +Tc D + 5.0906269E+00 -0.0321764 + 2.0156179E+00 0.2128080 + 8.8113887E-01 0.4440331 + 3.6427095E-01 0.4079693 +Tc D + 1.3678402E-01 1.0000000 +Tc F + 7.9085000E-01 1.0000000 +Tc S + 1.2219993E-02 1.0000000 +Tc P + 1.3433333E-02 1.0000000 +END + +basis "Ru_ma-SVP" SPHERICAL +Ru S + 7.9365700E+00 -1.1772083 + 5.9842450E+00 1.6197060 + 4.8822200E+00 0.5106581 +Ru S + 1.1031002E+00 1.0000000 +Ru S + 4.9818875E-01 1.0000000 +Ru S + 1.0678711E-01 1.0000000 +Ru S + 3.9191776E-02 1.0000000 +Ru P + 3.7546090E+00 -0.7077787 + 2.9165710E+00 0.7495439 + 1.0322210E+00 0.6466061 + 4.5249554E-01 0.2702909 +Ru P + 1.6987042E-01 1.0000000 +Ru P + 4.3000000E-02 1.0000000 +Ru D + 5.7341847E+00 -0.0352661 + 2.2483686E+00 0.2180250 + 9.8376978E-01 0.4470957 + 4.0379446E-01 0.4037173 +Ru D + 1.4978618E-01 1.0000000 +Ru F + 9.4314000E-01 1.0000000 +Ru S + 1.3063925E-02 1.0000000 +Ru P + 1.4333333E-02 1.0000000 +END + +basis "Rh_ma-SVP" SPHERICAL +Rh S + 7.9177440E+00 1.4014042 + 6.8412070E+00 -1.7975073 + 2.9598400E+00 -0.1622575 +Rh S + 1.3166643E+00 1.0000000 +Rh S + 5.6907152E-01 1.0000000 +Rh S + 1.0059695E-01 1.0000000 +Rh S + 3.7071461E-02 1.0000000 +Rh P + 4.1360790E+00 -0.5518333 + 2.9462810E+00 0.6137053 + 1.0792432E+00 0.6400543 + 4.6611218E-01 0.2595805 +Rh P + 1.7453170E-01 1.0000000 +Rh P + 4.1000000E-02 1.0000000 +Rh D + 6.8847132E+00 -0.0159624 + 2.3837304E+00 0.2304756 + 1.0184384E+00 0.4407580 + 3.9957495E-01 0.3956766 +Rh D + 1.3951120E-01 1.0000000 +Rh F + 1.0949900E+00 1.0000000 +Rh S + 1.2357154E-02 1.0000000 +Rh P + 1.3666667E-02 1.0000000 +END + +basis "Pd_ma-SVP" SPHERICAL +Pd S + 8.4756400E+00 1.2392391 + 7.1657170E+00 -1.6563110 + 3.1821100E+00 -0.1317862 +Pd S + 1.3973644E+00 1.0000000 +Pd S + 6.0532956E-01 1.0000000 +Pd S + 1.0229514E-01 1.0000000 +Pd S + 3.7338973E-02 1.0000000 +Pd P + 4.2460970E+00 -0.8232410 + 3.3925940E+00 0.8708466 + 1.1975891E+00 0.6351223 + 5.2673751E-01 0.2722534 +Pd P + 2.0607094E-01 1.0000000 +Pd P + 3.7000000E-02 1.0000000 +Pd D + 7.3613291E+00 -0.0171999 + 2.6291037E+00 0.2331375 + 1.1292745E+00 0.4453639 + 4.4471660E-01 0.3929365 +Pd D + 1.5544894E-01 1.0000000 +Pd F + 1.2462900E+00 1.0000000 +Pd S + 1.2446324E-02 1.0000000 +Pd P + 1.2333333E-02 1.0000000 +END + +basis "Ag_ma-SVP" SPHERICAL +Ag S + 9.0884420E+00 -1.9808919 + 7.5407310E+00 2.7554513 + 2.7940050E+00 0.2271541 +Ag S + 1.4918136E+00 1.0000000 +Ag S + 6.3579159E-01 1.0000000 +Ag S + 1.0368414E-01 1.0000000 +Ag S + 3.7460004E-02 1.0000000 +Ag P + 4.4512400E+00 -0.9935210 + 3.6752630E+00 1.0500525 + 1.2610621E+00 0.6474753 + 5.4212477E-01 0.2562155 +Ag P + 2.0221617E-01 1.0000000 +Ag P + 4.1200000E-02 1.0000000 +Ag D + 7.7956672E+00 -0.0170429 + 2.8926510E+00 0.2344615 + 1.2474273E+00 0.4476588 + 4.9313818E-01 0.3906495 +Ag D + 1.7285033E-01 1.0000000 +Ag F + 1.3971100E+00 1.0000000 +Ag S + 1.2486668E-02 1.0000000 +Ag P + 1.3733333E-02 1.0000000 +END + +basis "Cd_ma-SVP" SPHERICAL +Cd S + 9.7270110E+00 -1.7930075 + 7.8375230E+00 2.6110319 + 5.0891940E+00 0.1074843 +Cd S + 1.4981738E+00 1.0000000 +Cd S + 6.7281383E-01 1.0000000 +Cd S + 1.3297425E-01 1.0000000 +Cd S + 4.6915090E-02 1.0000000 +Cd P + 4.7427160E+00 -1.0411923 + 3.9366550E+00 1.1003682 + 1.3569243E+00 0.6536664 + 5.8791570E-01 0.2463237 +Cd P + 2.1371240E-01 1.0000000 +Cd P + 5.1600000E-02 1.0000000 +Cd D + 7.8631041E+00 -0.0213762 + 3.2935059E+00 0.2259640 + 1.4503676E+00 0.4529440 + 5.9373317E-01 0.3921897 +Cd D + 2.1760142E-01 1.0000000 +Cd F + 1.5981300E+00 1.0000000 +Cd S + 1.5638363E-02 1.0000000 +Cd P + 1.7200000E-02 1.0000000 +END + +basis "In_ma-SVP" SPHERICAL +In S + 2.8352297E+02 0.0007013 + 2.3324282E+01 -0.0908874 + 1.6868027E+01 0.2809683 + 6.7866498E+00 -0.7069783 + 1.6782596E+00 0.9867164 + 7.8396870E-01 0.6256858 +In S + 1.8276655E+00 -0.3415164 + 8.3753493E-01 -0.5969672 +In S + 1.6643069E-01 1.0000000 +In S + 6.1143743E-02 1.0000000 +In P + 1.4699192E+01 0.0922480 + 8.8709038E+00 -0.3243703 + 1.1342906E+00 0.6116222 + 5.2667652E-01 0.1760964 +In P + 2.3284434E+00 1.0000000 +In P + 1.6859145E-01 1.0000000 +In P + 5.0070381E-02 1.0000000 +In D + 3.1378656E+01 0.0054007 + 1.8290046E+01 -0.0112086 + 3.2551895E+00 0.3038452 + 1.3874843E+00 0.5407811 + 5.4248963E-01 0.3823268 +In D + 1.8000000E-01 1.0000000 +In S + 2.0381248E-02 1.0000000 +In P + 1.6690127E-02 1.0000000 +END + +basis "Sn_ma-SVP" SPHERICAL +Sn S + 3.7595156E+02 0.0015225 + 2.3661818E+01 -0.1677607 + 1.9946281E+01 0.3398909 + 6.8240270E+00 -0.8444179 + 1.8771489E+00 0.9264695 + 8.2033199E-01 0.5309109 +Sn S + 1.0341550E+01 -0.0090331 + 1.3672524E+00 0.2298088 +Sn S + 1.8314844E-01 1.0000000 +Sn S + 6.9547226E-02 1.0000000 +Sn P + 2.1293598E+01 0.0371032 + 8.8171842E+00 -0.3235171 + 1.2347028E+00 0.8384676 + 5.7869143E-01 0.2329498 +Sn P + 2.5084050E+00 1.0000000 +Sn P + 2.1298578E-01 1.0000000 +Sn P + 6.7364585E-02 1.0000000 +Sn D + 3.9693023E+01 0.0039186 + 2.0852179E+01 -0.0068210 + 3.6907833E+00 0.2793842 + 1.5849405E+00 0.5260741 + 6.2772693E-01 0.3614947 +Sn D + 2.0500000E-01 1.0000000 +Sn S + 2.3182409E-02 1.0000000 +Sn P + 2.2454862E-02 1.0000000 +END + +basis "Sb_ma-SVP" SPHERICAL +Sb S + 3.7276139E+02 0.0015878 + 2.2689479E+01 -0.1502761 + 1.8391547E+01 0.3591581 + 7.6406271E+00 -0.7480509 + 1.9052000E+00 0.9201758 + 9.3007108E-01 0.4675408 +Sb S + 1.0584497E+01 -0.0148453 + 1.4680243E+00 0.3528949 +Sb S + 2.1621190E-01 1.0000000 +Sb S + 8.3546307E-02 1.0000000 +Sb P + 1.5926551E+01 0.1320695 + 1.0052739E+01 -0.4151115 + 1.2682184E+00 0.7419797 + 5.7196621E-01 0.1558077 +Sb P + 2.6190751E+00 1.0000000 +Sb P + 2.5183283E-01 1.0000000 +Sb P + 8.3389128E-02 1.0000000 +Sb D + 4.5485063E+01 0.0032556 + 1.8504060E+01 -0.0054953 + 3.9156032E+00 0.2798881 + 1.7142196E+00 0.5127338 + 6.9675478E-01 0.3328880 +Sb D + 2.3060000E-01 1.0000000 +Sb S + 2.7848769E-02 1.0000000 +Sb P + 2.7796376E-02 1.0000000 +END + +basis "Te_ma-SVP" SPHERICAL +Te S + 3.9647955E+02 0.0026308 + 2.1919773E+01 -0.1320352 + 1.8061271E+01 0.3620320 + 8.1403463E+00 -0.7559112 + 2.0705999E+00 0.7919293 + 9.7715185E-01 0.4055834 +Te S + 1.1263564E+01 -0.0152130 + 1.6122696E+00 0.3520214 +Te S + 2.5095402E-01 1.0000000 +Te S + 9.7478453E-02 1.0000000 +Te P + 1.7479502E+01 0.1151780 + 1.0433943E+01 -0.4120530 + 1.3623025E+00 0.7876058 + 5.9239616E-01 0.1528330 +Te P + 2.7961738E+00 1.0000000 +Te P + 2.9766401E-01 1.0000000 +Te P + 9.6151090E-02 1.0000000 +Te D + 5.0821836E+01 0.0033763 + 1.8884095E+01 -0.0035221 + 4.2527305E+00 0.2825422 + 1.8757557E+00 0.5203937 + 7.7069283E-01 0.3221354 +Te D + 2.5000000E-01 1.0000000 +Te S + 3.2492818E-02 1.0000000 +Te P + 3.2050363E-02 1.0000000 +END + +basis "I_ma-SVP" SPHERICAL +I S + 4.4590489E+02 0.0020037 + 2.3336842E+01 -0.1498940 + 1.9583446E+01 0.3643647 + 8.5112089E+00 -0.7553814 + 2.1996162E+00 0.8281636 + 1.0668970E+00 0.4216105 +I S + 1.1720548E+01 -0.0161602 + 1.7625986E+00 0.3527153 +I S + 2.8697476E-01 1.0000000 +I S + 1.1227610E-01 1.0000000 +I P + 2.0499027E+01 0.0771593 + 1.0558755E+01 -0.3837037 + 1.5015895E+00 0.8355417 + 6.4597173E-01 0.1678726 +I P + 3.0288657E+00 1.0000000 +I P + 3.4506592E-01 1.0000000 +I P + 1.1134514E-01 1.0000000 +I D + 5.1235355E+01 0.0040345 + 1.5616239E+01 -0.0050768 + 4.5266002E+00 0.2915107 + 2.0529809E+00 0.5114578 + 8.7640282E-01 0.3123203 +I D + 3.0900000E-01 1.0000000 +I S + 3.7425365E-02 1.0000000 +I P + 3.7115046E-02 1.0000000 +END + +basis "Xe_ma-SVP" SPHERICAL +Xe S + 6.4202482E+03 0.0002509 + 9.8354531E+02 0.0016252 + 2.1943881E+02 0.0046037 + 2.3012588E+01 -0.1469871 + 1.8048324E+01 0.5752487 +Xe S + 1.1752550E+01 0.6603842 + 6.2390917E+00 0.3847052 +Xe S + 2.6257211E+00 1.0000000 +Xe S + 1.2905043E+00 1.0000000 +Xe S + 3.6204185E-01 1.0000000 +Xe S + 1.4069888E-01 1.0000000 +Xe P + 1.9381433E+02 0.0009539 + 2.1725228E+01 0.0573934 + 9.8891606E+00 -0.2797427 +Xe P + 1.3960684E+01 -0.0509502 + 4.0928947E+00 0.3666921 + 2.2546815E+00 0.7261946 + 1.1546596E+00 0.3555587 +Xe P + 5.2321923E-01 1.0000000 +Xe P + 2.1945570E-01 1.0000000 +Xe P + 8.6158997E-02 1.0000000 +Xe D + 1.3560300E+02 0.0008187 + 3.8727063E+01 0.0060898 + 1.5377328E+01 -0.0092783 + 5.2602538E+00 0.2289079 + 2.6590627E+00 0.4443441 + 1.2938205E+00 0.3602948 +Xe D + 5.8050830E-01 1.0000000 +Xe D + 1.8000000E-01 1.0000000 +Xe F + 4.9652793E-01 1.0000000 +Xe F + 2.5000000E+00 1.0000000 +Xe S + 4.6899627E-02 1.0000000 +Xe P + 2.8719666E-02 1.0000000 +END + +basis "Cs_ma-SVP" SPHERICAL +Cs S + 5.8778113E+00 0.1285999 + 4.3631538E+00 -0.3463257 + 1.8048475E+00 0.6993064 +Cs S + 3.7485237E-01 1.0000000 +Cs S + 1.6384859E-01 1.0000000 +Cs S + 2.7230462E-02 1.0000000 +Cs S + 1.1991533E-02 1.0000000 +Cs P + 4.2751856E+00 0.0457231 + 1.9656663E+00 -0.2501996 + 4.7689195E-01 0.5566085 + 2.1529750E-01 0.5821855 +Cs P + 9.1450850E-02 1.0000000 +Cs P + 1.7592078E-02 1.0000000 +Cs D + 1.3300000E-01 1.0000000 +Cs D + 3.3216215E-02 1.0000000 +Cs S + 3.9971777E-03 1.0000000 +Cs P + 5.8640262E-03 1.0000000 +END + +basis "Ba_ma-SVP" SPHERICAL +Ba S + 2.3961900E+00 -5.9554767 + 2.2433050E+00 6.6805648 + 7.1740200E-01 -0.5705535 +Ba S + 2.7420074E-01 1.0000000 +Ba S + 4.0933264E-02 1.0000000 +Ba S + 1.8060156E-02 1.0000000 +Ba P + 2.9267420E+00 0.7981528 + 2.5207180E+00 -1.0707549 + 6.7578181E-01 0.3494078 + 3.1985845E-01 0.6504111 +Ba P + 1.3221792E-01 1.0000000 +Ba P + 3.3039565E-02 1.0000000 +Ba D + 9.6631500E-01 -0.9089380 + 8.9382800E-01 0.9472400 + 2.7319500E-01 0.3220570 + 1.0389100E-01 0.4732600 +Ba D + 3.5578000E-02 1.0000000 +Ba S + 6.0200521E-03 1.0000000 +Ba P + 1.1013188E-02 1.0000000 +END + +basis "La_ma-SVP" SPHERICAL +La S + 5.0873990E+00 -0.4417371 + 4.2709780E+00 0.8581249 +La S + 2.1823804E+00 1.0000000 +La S + 4.8954926E-01 1.0000000 +La S + 2.3292033E-01 1.0000000 +La S + 5.5595530E-02 1.0000000 +La S + 2.2795185E-02 1.0000000 +La P + 3.0251610E+00 -0.2858027 + 2.3820950E+00 0.5171836 + 6.7246658E-01 -0.4482312 + 3.2519427E-01 -0.5886484 +La P + 1.3635489E-01 1.0000000 +La P + 2.5100000E-02 1.0000000 +La D + 1.2667182E+00 -0.1744558 + 8.9049883E-01 0.2513724 + 3.2947291E-01 0.4460407 + 1.3398789E-01 0.4487828 +La D + 5.1275503E-02 1.0000000 +La F + 2.5683000E-01 1.0000000 +La S + 7.5983950E-03 1.0000000 +La P + 8.3666667E-03 1.0000000 +END + +basis "Ce_ma-SVP" SPHERICAL +Ce S + 6.6920681E+04 0.0000053 + 7.1424190E+03 0.0000629 + 1.1492279E+03 0.0004087 + 6.2604740E+02 0.0000805 + 1.3728130E+02 0.0035589 +Ce S + 3.6635533E+01 1.0000000 +Ce S + 2.5975592E+01 1.0000000 +Ce S + 1.1890000E+01 1.0000000 +Ce S + 3.0252142E+00 1.0000000 +Ce S + 1.5668772E+00 1.0000000 +Ce S + 5.9326815E-01 1.0000000 +Ce S + 2.6343106E-01 1.0000000 +Ce S + 4.9133748E-02 1.0000000 +Ce S + 2.0685546E-02 1.0000000 +Ce P + 3.2707562E+02 -0.0003349 + 1.0994564E+02 -0.0002626 + 2.1575916E+01 -0.0706709 + 1.3204880E+01 0.2480280 + 2.9004540E+00 -0.2583099 +Ce P + 6.4426597E+00 -0.1080925 + 3.7874569E+00 -0.2379997 + 1.8328215E+00 -0.1975399 +Ce P + 1.0537771E+00 1.0000000 +Ce P + 5.2732910E-01 1.0000000 +Ce P + 2.1315322E-01 1.0000000 +Ce P + 3.4898393E-02 1.0000000 +Ce D + 3.5143297E+02 0.0001541 + 1.1198286E+02 0.0007206 + 3.5871595E+01 0.0060156 + 1.3727132E+01 -0.0626603 + 7.4300190E+00 0.1802400 + 3.3622109E+00 0.4330748 +Ce D + 1.4312366E+00 1.0000000 +Ce D + 4.3709174E-01 1.0000000 +Ce D + 1.2735487E-01 1.0000000 +Ce F + 7.9378992E+01 0.0045767 + 2.8911397E+01 0.0334413 + 1.3740248E+01 0.0843183 + 6.2266296E+00 0.2105989 + 2.5207644E+00 0.3211819 +Ce F + 9.4811920E-01 1.0000000 +Ce F + 3.1387500E-01 1.0000000 +Ce G + 3.7110000E-01 1.0000000 +Ce S + 6.8951822E-03 1.0000000 +Ce P + 1.1632798E-02 1.0000000 +END + +basis "Pr_ma-SVP" SPHERICAL +Pr S + 6.6920681E+04 0.0000076 + 1.0906625E+04 0.0000516 + 2.6354147E+03 0.0002450 + 7.1390510E+02 0.0008772 + 1.4001390E+02 0.0041756 +Pr S + 3.8100154E+01 1.0000000 +Pr S + 2.7016551E+01 1.0000000 +Pr S + 1.2532872E+01 1.0000000 +Pr S + 3.1667950E+00 1.0000000 +Pr S + 1.6477546E+00 1.0000000 +Pr S + 6.1574974E-01 1.0000000 +Pr S + 2.7750298E-01 1.0000000 +Pr S + 5.2191416E-02 1.0000000 +Pr S + 2.1039700E-02 1.0000000 +Pr P + 3.3508596E+02 -0.0003968 + 1.0962390E+02 -0.0008848 + 2.2097167E+01 -0.0706034 + 1.3617750E+01 0.2474771 + 2.8337934E+00 -0.2577613 +Pr P + 6.4259834E+00 -0.1083397 + 4.0716446E+00 -0.2402734 + 1.8766169E+00 -0.1971794 +Pr P + 8.7659349E-01 1.0000000 +Pr P + 4.3730332E-01 1.0000000 +Pr P + 1.8792836E-01 1.0000000 +Pr P + 3.5682474E-02 1.0000000 +Pr D + 3.5429146E+02 0.0001930 + 1.0735616E+02 0.0009826 + 3.6668977E+01 0.0078354 + 1.4289045E+01 -0.0467815 + 7.3106670E+00 0.2022439 + 3.3824842E+00 0.4355224 +Pr D + 1.4547830E+00 1.0000000 +Pr D + 4.4101265E-01 1.0000000 +Pr D + 1.2674153E-01 1.0000000 +Pr F + 8.0308931E+01 0.0051085 + 2.9466394E+01 0.0405890 + 1.4273416E+01 0.0871823 + 6.9386164E+00 0.2085792 + 2.9117157E+00 0.3323529 +Pr F + 1.1227836E+00 1.0000000 +Pr F + 3.8494384E-01 1.0000000 +Pr G + 4.0950000E-01 1.0000000 +Pr S + 7.0132332E-03 1.0000000 +Pr P + 1.1894158E-02 1.0000000 +END + +basis "Nd_ma-SVP" SPHERICAL +Nd S + 6.7945590E+04 0.0000153 + 9.4044083E+03 0.0001267 + 2.0843177E+03 0.0006122 + 5.8698950E+02 0.0017739 + 1.4294060E+02 0.0053915 +Nd S + 3.9693624E+01 1.0000000 +Nd S + 2.8133555E+01 1.0000000 +Nd S + 1.3073870E+01 1.0000000 +Nd S + 3.3462733E+00 1.0000000 +Nd S + 1.7240490E+00 1.0000000 +Nd S + 6.4202941E-01 1.0000000 +Nd S + 2.8282445E-01 1.0000000 +Nd S + 5.1912354E-02 1.0000000 +Nd S + 2.1700000E-02 1.0000000 +Nd P + 3.3791791E+02 -0.0006868 + 1.0672631E+02 -0.0015787 + 2.2902022E+01 -0.0725415 + 1.4182627E+01 0.2473832 + 2.9833820E+00 -0.2591693 +Nd P + 6.6991805E+00 -0.1088082 + 4.1313898E+00 -0.2407576 + 1.9296522E+00 -0.1905322 +Nd P + 9.8289917E-01 1.0000000 +Nd P + 4.6725112E-01 1.0000000 +Nd P + 1.9101301E-01 1.0000000 +Nd P + 3.2216083E-02 1.0000000 +Nd D + 3.4997104E+02 0.0002533 + 1.0630916E+02 0.0019954 + 3.8084790E+01 0.0102640 + 1.5190267E+01 -0.0314794 + 7.3468425E+00 0.2239464 + 3.7457186E+00 0.4369505 +Nd D + 1.8206864E+00 1.0000000 +Nd D + 8.0467431E-01 1.0000000 +Nd D + 1.5580460E-01 1.0000000 +Nd F + 7.7665409E+01 0.0063308 + 2.9584871E+01 0.0431629 + 1.4306701E+01 0.0984138 + 6.7961132E+00 0.2216624 + 2.8312623E+00 0.3355812 +Nd F + 1.0716150E+00 1.0000000 +Nd F + 3.5287432E-01 1.0000000 +Nd G + 4.3120000E-01 1.0000000 +Nd S + 7.2333333E-03 1.0000000 +Nd P + 1.0738694E-02 1.0000000 +END + +basis "Pm_ma-SVP" SPHERICAL +Pm S + 6.9643016E+04 0.0000285 + 1.0512976E+04 0.0002191 + 2.3025578E+03 0.0011389 + 6.0432326E+02 0.0036893 + 1.5576230E+02 0.0077626 +Pm S + 4.3173805E+01 1.0000000 +Pm S + 2.7981875E+01 1.0000000 +Pm S + 1.3759168E+01 1.0000000 +Pm S + 3.4726212E+00 1.0000000 +Pm S + 1.7876810E+00 1.0000000 +Pm S + 6.6385933E-01 1.0000000 +Pm S + 2.9432287E-01 1.0000000 +Pm S + 5.3777377E-02 1.0000000 +Pm S + 2.2018457E-02 1.0000000 +Pm P + 3.3976458E+02 -0.0008553 + 1.0661583E+02 -0.0022085 + 2.3794945E+01 -0.0743833 + 1.4890098E+01 0.2449690 + 3.1414930E+00 -0.2635030 +Pm P + 6.8176926E+00 -0.1089019 + 4.2360891E+00 -0.2371851 + 1.8070701E+00 -0.1928219 +Pm P + 8.3763790E-01 1.0000000 +Pm P + 3.3437244E-01 1.0000000 +Pm P + 9.6665954E-02 1.0000000 +Pm P + 2.9345375E-02 1.0000000 +Pm D + 3.4078166E+02 0.0004009 + 1.0367954E+02 0.0026108 + 3.7212747E+01 0.0141681 + 1.6602822E+01 -0.0110245 + 7.1740013E+00 0.2428704 + 3.5481813E+00 0.4318290 +Pm D + 1.6031227E+00 1.0000000 +Pm D + 5.2788599E-01 1.0000000 +Pm D + 1.5181013E-01 1.0000000 +Pm F + 7.2470874E+01 0.0093295 + 2.9754673E+01 0.0480481 + 1.5159460E+01 0.1043472 + 7.3059159E+00 0.2337454 + 3.1235836E+00 0.3413428 +Pm F + 1.2296570E+00 1.0000000 +Pm F + 4.2651966E-01 1.0000000 +Pm G + 4.5190000E-01 1.0000000 +Pm S + 7.3394856E-03 1.0000000 +Pm P + 9.7817917E-03 1.0000000 +END + +basis "Sm_ma-SVP" SPHERICAL +Sm S + 7.0078184E+04 0.0000972 + 1.0598384E+04 0.0007304 + 2.4138660E+03 0.0035242 + 6.7774958E+02 0.0108737 + 2.0850730E+02 0.0178234 +Sm S + 3.9361835E+01 1.0000000 +Sm S + 2.8000118E+01 1.0000000 +Sm S + 1.4359901E+01 1.0000000 +Sm S + 3.6115081E+00 1.0000000 +Sm S + 1.8452437E+00 1.0000000 +Sm S + 6.8755399E-01 1.0000000 +Sm S + 3.0004688E-01 1.0000000 +Sm S + 5.3898523E-02 1.0000000 +Sm S + 2.2400000E-02 1.0000000 +Sm P + 3.6565286E+02 -0.0012197 + 1.0529774E+02 -0.0035909 + 2.4339551E+01 -0.0757311 + 1.5293514E+01 0.2447264 + 3.2101959E+00 -0.2598489 +Sm P + 7.1969927E+00 -0.1097764 + 4.3944609E+00 -0.2431141 + 1.8261131E+00 -0.1865260 +Sm P + 8.4185849E-01 1.0000000 +Sm P + 3.2255448E-01 1.0000000 +Sm P + 8.7960642E-02 1.0000000 +Sm P + 2.7281849E-02 1.0000000 +Sm D + 3.8842260E+02 0.0004326 + 1.1735866E+02 0.0034658 + 4.1345651E+01 0.0166329 + 2.0624529E+01 0.0059004 + 7.3511284E+00 0.2602042 + 3.8170409E+00 0.4319857 +Sm D + 1.8416227E+00 1.0000000 +Sm D + 7.8138452E-01 1.0000000 +Sm D + 1.5236207E-01 1.0000000 +Sm F + 7.4435310E+01 0.0102654 + 2.9270586E+01 0.0582667 + 1.4541852E+01 0.1150495 + 7.1263135E+00 0.2416133 + 3.0279047E+00 0.3453502 +Sm F + 1.1641117E+00 1.0000000 +Sm F + 3.8851335E-01 1.0000000 +Sm G + 4.6380000E-01 1.0000000 +Sm S + 7.4666668E-03 1.0000000 +Sm P + 9.0939497E-03 1.0000000 +END + +basis "Eu_ma-SVP" SPHERICAL +Eu S + 7.0059420E+04 0.0000992 + 1.0776235E+04 0.0007098 + 2.4824901E+03 0.0033691 + 7.0407506E+02 0.0102099 + 2.1679260E+02 0.0165931 +Eu S + 4.1471767E+01 1.0000000 +Eu S + 2.9498973E+01 1.0000000 +Eu S + 1.5057311E+01 1.0000000 +Eu S + 3.7727554E+00 1.0000000 +Eu S + 1.9221051E+00 1.0000000 +Eu S + 7.1313202E-01 1.0000000 +Eu S + 3.0957297E-01 1.0000000 +Eu S + 5.4890137E-02 1.0000000 +Eu S + 2.2706210E-02 1.0000000 +Eu P + 3.6381826E+02 -0.0018457 + 1.0532640E+02 -0.0055155 + 2.5605685E+01 -0.0758748 + 1.5746330E+01 0.2446952 + 3.3155465E+00 -0.2631027 +Eu P + 7.3890694E+00 -0.1098333 + 4.5696086E+00 -0.2431151 + 1.9405011E+00 -0.1861384 +Eu P + 9.0025203E-01 1.0000000 +Eu P + 3.4467925E-01 1.0000000 +Eu P + 9.9026562E-02 1.0000000 +Eu P + 2.7117030E-02 1.0000000 +Eu D + 3.8895843E+02 0.0004849 + 1.1825439E+02 0.0040595 + 4.4980830E+01 0.0160143 + 2.2794112E+01 0.0123934 + 7.7117340E+00 0.2704384 + 3.9281000E+00 0.4454216 +Eu D + 1.9018720E+00 1.0000000 +Eu D + 8.3079077E-01 1.0000000 +Eu D + 1.5011757E-01 1.0000000 +Eu F + 7.7583758E+01 0.0105530 + 3.0866597E+01 0.0588757 + 1.5180664E+01 0.1266200 + 7.2916026E+00 0.2533508 + 3.1127395E+00 0.3480084 +Eu F + 1.2059600E+00 1.0000000 +Eu F + 4.0570730E-01 1.0000000 +Eu G + 4.7520000E-01 1.0000000 +Eu S + 7.5687368E-03 1.0000000 +Eu P + 9.0390102E-03 1.0000000 +END + +basis "Gd_ma-SVP" SPHERICAL +Gd S + 7.0672989E+04 0.0001349 + 1.0580420E+04 0.0010050 + 2.4663123E+03 0.0046045 + 7.1368237E+02 0.0135782 + 2.2369591E+02 0.0209145 +Gd S + 4.2882441E+01 1.0000000 +Gd S + 3.0594961E+01 1.0000000 +Gd S + 1.5796293E+01 1.0000000 +Gd S + 3.9530123E+00 1.0000000 +Gd S + 2.0083477E+00 1.0000000 +Gd S + 7.4791440E-01 1.0000000 +Gd S + 3.2543426E-01 1.0000000 +Gd S + 5.8171880E-02 1.0000000 +Gd S + 2.3662469E-02 1.0000000 +Gd P + 3.6675975E+02 -0.0023558 + 9.9807078E+01 -0.0074173 + 2.5498862E+01 -0.0756042 + 1.5824827E+01 0.2445202 + 3.4693745E+00 -0.2640150 +Gd P + 8.2258168E+00 -0.1101658 + 4.7846927E+00 -0.2430998 + 2.0168766E+00 -0.1859311 +Gd P + 9.7079279E-01 1.0000000 +Gd P + 3.7486900E-01 1.0000000 +Gd P + 1.0441244E-01 1.0000000 +Gd P + 2.8325755E-02 1.0000000 +Gd D + 4.0572356E+02 0.0005872 + 1.2305345E+02 0.0051412 + 4.6085118E+01 0.0214490 + 2.0104383E+01 0.0295668 + 7.8258998E+00 0.2882396 + 3.9400714E+00 0.4497039 +Gd D + 1.8215864E+00 1.0000000 +Gd D + 5.9087479E-01 1.0000000 +Gd D + 1.6712976E-01 1.0000000 +Gd F + 8.3081389E+01 0.0107389 + 3.2747388E+01 0.0626684 + 1.6030307E+01 0.1376755 + 7.5799788E+00 0.2707061 + 3.2777593E+00 0.3442174 +Gd F + 1.3242581E+00 1.0000000 +Gd F + 4.6934193E-01 1.0000000 +Gd G + 4.7570000E-01 1.0000000 +Gd S + 7.8874898E-03 1.0000000 +Gd P + 9.4419185E-03 1.0000000 +END + +basis "Tb_ma-SVP" SPHERICAL +Tb S + 7.2673311E+04 0.0001457 + 1.0989650E+04 0.0011001 + 2.5210984E+03 0.0050318 + 7.2809478E+02 0.0148048 + 2.2699792E+02 0.0220068 +Tb S + 4.5989672E+01 1.0000000 +Tb S + 3.0473312E+01 1.0000000 +Tb S + 1.5779661E+01 1.0000000 +Tb S + 4.0279316E+00 1.0000000 +Tb S + 2.0672799E+00 1.0000000 +Tb S + 7.4668604E-01 1.0000000 +Tb S + 3.2664476E-01 1.0000000 +Tb S + 5.6909504E-02 1.0000000 +Tb S + 2.3027801E-02 1.0000000 +Tb P + 3.5714643E+02 -0.0030682 + 9.4399797E+01 -0.0093026 + 2.6370816E+01 -0.0758773 + 1.6578452E+01 0.2445074 + 3.7299581E+00 -0.2642570 +Tb P + 8.9783668E+00 -0.1120075 + 5.0058388E+00 -0.2421656 + 2.0767557E+00 -0.1856154 +Tb P + 1.0220961E+00 1.0000000 +Tb P + 3.8451204E-01 1.0000000 +Tb P + 9.3403626E-02 1.0000000 +Tb P + 2.9116324E-02 1.0000000 +Tb D + 4.1038724E+02 0.0007676 + 1.2450625E+02 0.0066619 + 4.6060724E+01 0.0279680 + 1.9254887E+01 0.0503482 + 7.7611677E+00 0.3015948 + 3.8319968E+00 0.4482134 +Tb D + 1.7333840E+00 1.0000000 +Tb D + 5.5146365E-01 1.0000000 +Tb D + 1.5354959E-01 1.0000000 +Tb F + 8.9372384E+01 0.0105480 + 3.4757223E+01 0.0659206 + 1.6680730E+01 0.1494311 + 7.8085812E+00 0.2813048 + 3.3636965E+00 0.3501310 +Tb F + 1.3483161E+00 1.0000000 +Tb F + 4.7311576E-01 1.0000000 +Tb G + 4.7760000E-01 1.0000000 +Tb S + 7.6759336E-03 1.0000000 +Tb P + 9.7054413E-03 1.0000000 +END + +basis "Dy_ma-SVP" SPHERICAL +Dy S + 7.8529948E+04 0.0001381 + 1.1854699E+04 0.0010361 + 2.7179950E+03 0.0048455 + 7.7814268E+02 0.0143837 + 2.4208688E+02 0.0216052 +Dy S + 4.8350674E+01 1.0000000 +Dy S + 3.1843931E+01 1.0000000 +Dy S + 1.6873742E+01 1.0000000 +Dy S + 4.2046140E+00 1.0000000 +Dy S + 2.1291156E+00 1.0000000 +Dy S + 7.8388754E-01 1.0000000 +Dy S + 3.4245229E-01 1.0000000 +Dy S + 5.9190583E-02 1.0000000 +Dy S + 2.3700815E-02 1.0000000 +Dy P + 3.7696797E+02 -0.0037871 + 9.8858656E+01 -0.0118771 + 2.6884229E+01 -0.0713627 + 1.6404089E+01 0.2413809 + 3.8008755E+00 -0.2687667 +Dy P + 1.1010202E+01 -0.1178421 + 5.4423046E+00 -0.2442521 + 2.0660770E+00 -0.1782731 +Dy P + 1.1129095E+00 1.0000000 +Dy P + 4.2234513E-01 1.0000000 +Dy P + 1.2007617E-01 1.0000000 +Dy P + 3.2387495E-02 1.0000000 +Dy D + 4.0890774E+02 0.0009799 + 1.2519030E+02 0.0073348 + 4.6688028E+01 0.0328790 + 1.8759769E+01 0.0634004 + 7.7821827E+00 0.3104575 + 3.7424994E+00 0.4433492 +Dy D + 1.6344044E+00 1.0000000 +Dy D + 4.8583613E-01 1.0000000 +Dy D + 1.3345802E-01 1.0000000 +Dy F + 8.6149633E+01 0.0132784 + 3.4717048E+01 0.0713851 + 1.6899122E+01 0.1581172 + 7.9036466E+00 0.2891260 + 3.4136465E+00 0.3496438 +Dy F + 1.3694069E+00 1.0000000 +Dy F + 4.7978951E-01 1.0000000 +Dy G + 4.7820000E-01 1.0000000 +Dy S + 7.9002718E-03 1.0000000 +Dy P + 1.0795832E-02 1.0000000 +END + +basis "Ho_ma-SVP" SPHERICAL +Ho S + 8.6373972E+04 0.0000790 + 1.3014200E+04 0.0005904 + 2.9742417E+03 0.0028044 + 8.4150102E+02 0.0083654 + 2.5812230E+02 0.0134175 +Ho S + 4.9797436E+01 1.0000000 +Ho S + 3.5619129E+01 1.0000000 +Ho S + 1.8132832E+01 1.0000000 +Ho S + 4.4388465E+00 1.0000000 +Ho S + 2.2178997E+00 1.0000000 +Ho S + 8.2910713E-01 1.0000000 +Ho S + 3.5754270E-01 1.0000000 +Ho S + 6.0448304E-02 1.0000000 +Ho S + 2.4325814E-02 1.0000000 +Ho P + 3.7506119E+02 -0.0046796 + 9.9913165E+01 -0.0141957 + 2.7864912E+01 -0.0676564 + 1.6549345E+01 0.2390912 + 3.9370382E+00 -0.2841918 +Ho P + 1.1888030E+01 -0.1290364 + 5.8162113E+00 -0.2287348 + 2.1380312E+00 -0.1772387 +Ho P + 1.5218673E+00 1.0000000 +Ho P + 6.2990396E-01 1.0000000 +Ho P + 2.4707353E-01 1.0000000 +Ho P + 3.8623979E-02 1.0000000 +Ho D + 4.5417722E+02 0.0010111 + 1.3809620E+02 0.0083338 + 5.2230008E+01 0.0356182 + 2.1837838E+01 0.0768201 + 8.5371238E+00 0.2922637 + 4.1763492E+00 0.4571680 +Ho D + 1.8539028E+00 1.0000000 +Ho D + 5.5365842E-01 1.0000000 +Ho D + 1.5020741E-01 1.0000000 +Ho F + 1.0824993E+02 0.0085765 + 4.0685433E+01 0.0629880 + 1.8662281E+01 0.1636569 + 8.3486301E+00 0.2958247 + 3.5665364E+00 0.3436942 +Ho F + 1.4413881E+00 1.0000000 +Ho F + 5.0707137E-01 1.0000000 +Ho G + 4.9850000E-01 1.0000000 +Ho S + 8.1086045E-03 1.0000000 +Ho P + 1.2874660E-02 1.0000000 +END + +basis "Er_ma-SVP" SPHERICAL +Er S + 8.9905088E+04 0.0000628 + 1.3532874E+04 0.0004766 + 3.0873042E+03 0.0022605 + 8.7091988E+02 0.0067086 + 2.6342620E+02 0.0108793 +Er S + 5.2500714E+01 1.0000000 +Er S + 3.7581382E+01 1.0000000 +Er S + 1.8912972E+01 1.0000000 +Er S + 4.6239214E+00 1.0000000 +Er S + 2.3041931E+00 1.0000000 +Er S + 8.5863413E-01 1.0000000 +Er S + 3.7110263E-01 1.0000000 +Er S + 6.1662491E-02 1.0000000 +Er S + 2.4584445E-02 1.0000000 +Er P + 4.1460237E+02 -0.0048622 + 1.0884330E+02 -0.0159546 + 3.1617030E+01 -0.0562626 + 1.6756354E+01 0.2340598 + 4.3246812E+00 -0.3082137 +Er P + 1.2016230E+01 -0.1460590 + 6.0054176E+00 -0.2136160 + 2.4556283E+00 -0.1772469 +Er P + 1.6586351E+00 1.0000000 +Er P + 6.8003410E-01 1.0000000 +Er P + 2.7167236E-01 1.0000000 +Er P + 6.8570273E-02 1.0000000 +Er P + 2.6118405E-02 1.0000000 +Er D + 4.4245729E+02 0.0014479 + 1.3420247E+02 0.0115477 + 5.1740820E+01 0.0468473 + 2.1674728E+01 0.1040830 + 8.6565948E+00 0.2884340 + 4.2019653E+00 0.4498330 +Er D + 1.8425606E+00 1.0000000 +Er D + 5.3932759E-01 1.0000000 +Er D + 1.4463367E-01 1.0000000 +Er F + 9.7460421E+01 0.0114576 + 3.7497555E+01 0.0721561 + 1.8142214E+01 0.1659653 + 8.6138852E+00 0.2906270 + 3.7452822E+00 0.3524109 +Er F + 1.4954025E+00 1.0000000 +Er F + 5.2001168E-01 1.0000000 +Er G + 5.0180000E-01 1.0000000 +Er S + 8.1948151E-03 1.0000000 +Er P + 8.7061351E-03 1.0000000 +END + +basis "Tm_ma-SVP" SPHERICAL +Tm S + 9.1965759E+04 0.0000554 + 1.3821594E+04 0.0004277 + 3.1437522E+03 0.0020204 + 8.8260128E+02 0.0059395 + 2.6184789E+02 0.0096767 +Tm S + 5.5446251E+01 1.0000000 +Tm S + 3.9701307E+01 1.0000000 +Tm S + 1.9614500E+01 1.0000000 +Tm S + 4.8055266E+00 1.0000000 +Tm S + 2.3958622E+00 1.0000000 +Tm S + 8.8600033E-01 1.0000000 +Tm S + 3.8296646E-01 1.0000000 +Tm S + 6.3324394E-02 1.0000000 +Tm S + 2.4839453E-02 1.0000000 +Tm P + 4.4774035E+02 -0.0056083 + 1.2661598E+02 -0.0157407 + 4.2846030E+01 -0.0356932 + 1.4620144E+01 0.2370723 + 5.3826925E+00 -0.3060657 +Tm P + 1.1997380E+01 -0.1526048 + 9.6939489E+00 -0.2049454 + 2.0511563E+00 -0.1927719 +Tm P + 3.5246020E+00 1.0000000 +Tm P + 1.0748213E+00 1.0000000 +Tm P + 3.9017416E-01 1.0000000 +Tm P + 8.6765808E-02 1.0000000 +Tm P + 2.8346700E-02 1.0000000 +Tm D + 4.6365232E+02 0.0015382 + 1.4085623E+02 0.0124313 + 5.3717360E+01 0.0510983 + 2.2468684E+01 0.1127925 + 8.9380983E+00 0.2945210 + 4.3437773E+00 0.4466711 +Tm D + 1.9183720E+00 1.0000000 +Tm D + 5.4418575E-01 1.0000000 +Tm D + 1.4117025E-01 1.0000000 +Tm F + 9.6827799E+01 0.0127578 + 4.0949653E+01 0.0630029 + 1.9695397E+01 0.1758684 + 8.7315557E+00 0.3096751 + 3.6689468E+00 0.3508535 +Tm F + 1.4459430E+00 1.0000000 +Tm F + 5.0245035E-01 1.0000000 +Tm G + 5.0660000E-01 1.0000000 +Tm S + 8.2798177E-03 1.0000000 +Tm P + 9.4488999E-03 1.0000000 +END + +basis "Yb_ma-SVP" SPHERICAL +Yb S + 9.1989726E+04 0.0000522 + 1.3799297E+04 0.0003676 + 3.0960050E+03 0.0018368 + 8.6911012E+02 0.0050840 + 2.5089341E+02 0.0088606 +Yb S + 5.8413770E+01 1.0000000 +Yb S + 4.1782847E+01 1.0000000 +Yb S + 2.0259772E+01 1.0000000 +Yb S + 4.9937685E+00 1.0000000 +Yb S + 2.4825730E+00 1.0000000 +Yb S + 9.1759460E-01 1.0000000 +Yb S + 3.8551515E-01 1.0000000 +Yb S + 6.1370083E-02 1.0000000 +Yb S + 2.4997100E-02 1.0000000 +Yb P + 4.1686701E+02 -0.0162685 + 9.6481418E+01 -0.0581622 + 4.0013960E+01 -0.0425016 + 1.5610361E+01 0.2391217 + 6.0887652E+00 -0.3058229 +Yb P + 8.3561524E+00 -0.1700142 + 7.2255442E+00 -0.2029775 + 1.9208085E+00 -0.1928904 +Yb P + 3.7770765E+00 1.0000000 +Yb P + 1.0545932E+00 1.0000000 +Yb P + 3.7562762E-01 1.0000000 +Yb P + 7.9149271E-02 1.0000000 +Yb P + 2.5355671E-02 1.0000000 +Yb D + 3.8896483E+02 0.0025515 + 1.3749130E+02 0.0145286 + 5.5792346E+01 0.0609916 + 2.2571827E+01 0.1441248 + 9.0035643E+00 0.2872118 + 4.2976890E+00 0.4454542 +Yb D + 1.8355581E+00 1.0000000 +Yb D + 5.1822930E-01 1.0000000 +Yb D + 1.5172123E-01 1.0000000 +Yb F + 1.0601035E+02 0.0099659 + 3.9247515E+01 0.0730229 + 1.7204384E+01 0.1972175 + 7.3139368E+00 0.3063872 + 2.9896508E+00 0.3038507 +Yb F + 1.1471116E+00 1.0000000 +Yb F + 3.8042268E-01 1.0000000 +Yb G + 5.1330000E-01 1.0000000 +Yb S + 8.3323666E-03 1.0000000 +Yb P + 8.4518903E-03 1.0000000 +END + +basis "Lu_ma-SVP" SPHERICAL +Lu S + 9.5170171E+04 0.0000220 + 1.5488460E+04 0.0001458 + 3.7762466E+03 0.0006520 + 1.0790522E+03 0.0020387 + 2.6895401E+02 0.0051271 +Lu S + 6.3480151E+01 1.0000000 +Lu S + 4.5178237E+01 1.0000000 +Lu S + 2.1463101E+01 1.0000000 +Lu S + 5.3501285E+00 1.0000000 +Lu S + 2.6784324E+00 1.0000000 +Lu S + 1.0286996E+00 1.0000000 +Lu S + 4.4065582E-01 1.0000000 +Lu S + 7.9102478E-02 1.0000000 +Lu S + 3.1295760E-02 1.0000000 +Lu P + 4.8941245E+02 -0.0059173 + 1.3395374E+02 -0.0173745 + 4.5499231E+01 -0.0354363 + 1.5561272E+01 0.2370267 + 5.8487825E+00 -0.3071598 +Lu P + 1.2304491E+01 -0.1533530 + 1.1051197E+01 -0.2041124 + 2.0069549E+00 -0.1927422 +Lu P + 3.7750600E+00 1.0000000 +Lu P + 1.1351251E+00 1.0000000 +Lu P + 4.0414349E-01 1.0000000 +Lu P + 8.1876438E-02 1.0000000 +Lu P + 2.9091072E-02 1.0000000 +Lu D + 4.8798257E+02 0.0022004 + 1.4693407E+02 0.0179615 + 5.5761580E+01 0.0741336 + 2.2898742E+01 0.1615892 + 9.1045788E+00 0.3081688 + 4.1457846E+00 0.4486015 +Lu D + 1.7383364E+00 1.0000000 +Lu D + 4.7338644E-01 1.0000000 +Lu D + 1.2126581E-01 1.0000000 +Lu F + 1.1027466E+02 0.0104731 + 4.1223249E+01 0.0750055 + 1.7728967E+01 0.2026200 + 7.4262393E+00 0.3060133 + 3.0434595E+00 0.2934909 +Lu F + 1.1752463E+00 1.0000000 +Lu F + 3.8920483E-01 1.0000000 +Lu G + 7.0090000E-01 1.0000000 +Lu S + 1.0431920E-02 1.0000000 +Lu P + 9.6970239E-03 1.0000000 +END + +basis "Hf_ma-SVP" SPHERICAL +Hf S + 1.4592485E+01 -0.8019630 + 1.1547491E+01 1.5261603 +Hf S + 4.9112974E+00 1.0000000 +Hf S + 7.9665469E-01 1.0000000 +Hf S + 3.4234073E-01 1.0000000 +Hf S + 9.8109198E-02 1.0000000 +Hf S + 3.6190984E-02 1.0000000 +Hf P + 6.7265310E+00 0.6507621 + 5.9599790E+00 -0.8371351 + 1.0921117E+00 0.5057051 + 4.9702823E-01 0.5196539 +Hf P + 2.0258974E-01 1.0000000 +Hf P + 3.3600000E-02 1.0000000 +Hf D + 3.9820623E+00 -0.0424460 + 1.3077988E+00 0.1840923 + 5.3272310E-01 0.4148442 + 2.0564954E-01 0.4422430 +Hf D + 7.3099859E-02 1.0000000 +Hf F + 3.1547000E-01 1.0000000 +Hf S + 1.2063661E-02 1.0000000 +Hf P + 1.1200000E-02 1.0000000 +END + +basis "Ta_ma-SVP" SPHERICAL +Ta S + 1.4400000E+01 0.9934330 + 1.2000000E+01 -1.6510078 +Ta S + 5.0701477E+00 1.0000000 +Ta S + 8.6033356E-01 1.0000000 +Ta S + 3.7158939E-01 1.0000000 +Ta S + 1.0745336E-01 1.0000000 +Ta S + 3.9142777E-02 1.0000000 +Ta P + 7.4188720E+00 0.2697970 + 5.6984100E+00 -0.4696887 + 1.1777212E+00 0.5090510 + 5.4478534E-01 0.5229816 +Ta P + 2.2309270E-01 1.0000000 +Ta P + 4.3100000E-02 1.0000000 +Ta D + 3.9738796E+00 -0.0527993 + 1.4528885E+00 0.1855832 + 6.1042909E-01 0.4295907 + 2.4216277E-01 0.4349723 +Ta D + 8.7909318E-02 1.0000000 +Ta F + 3.7386000E-01 1.0000000 +Ta S + 1.3047592E-02 1.0000000 +Ta P + 1.4366667E-02 1.0000000 +END + +basis "W_ma-SVP" SPHERICAL +W S + 1.5000000E+01 -0.5331551 + 1.2000000E+01 1.0014142 +W S + 5.2610968E+00 1.0000000 +W S + 9.2785370E-01 1.0000000 +W S + 4.0334458E-01 1.0000000 +W S + 1.1585977E-01 1.0000000 +W S + 4.1800474E-02 1.0000000 +W P + 7.2496570E+00 0.4585727 + 6.0848760E+00 -0.6672069 + 1.2523778E+00 0.5209035 + 5.8569209E-01 0.5188569 +W P + 2.4106964E-01 1.0000000 +W P + 4.0300000E-02 1.0000000 +W D + 4.0131231E+00 -0.0634165 + 1.6237452E+00 0.1845273 + 6.9187452E-01 0.4412168 + 2.7865835E-01 0.4315841 +W D + 1.0225296E-01 1.0000000 +W F + 4.3199000E-01 1.0000000 +W S + 1.3933491E-02 1.0000000 +W P + 1.3433333E-02 1.0000000 +END + +basis "Re_ma-SVP" SPHERICAL +Re S + 1.4781862E+01 -1.1395194 + 1.2324075E+01 1.9371421 +Re S + 5.5098597E+00 1.0000000 +Re S + 9.8874105E-01 1.0000000 +Re S + 4.2833312E-01 1.0000000 +Re S + 1.2296805E-01 1.0000000 +Re S + 4.3949852E-02 1.0000000 +Re P + 7.4040050E+00 0.5451094 + 6.3502060E+00 -0.7609606 + 1.3311713E+00 0.5325228 + 6.2659601E-01 0.5148305 +Re P + 2.5922719E-01 1.0000000 +Re P + 4.8300000E-02 1.0000000 +Re D + 4.0616275E+00 -0.0766673 + 1.8487943E+00 0.1806750 + 7.8702048E-01 0.4516077 + 3.2069843E-01 0.4326124 +Re D + 1.1892743E-01 1.0000000 +Re F + 4.8989000E-01 1.0000000 +Re S + 1.4649951E-02 1.0000000 +Re P + 1.6100000E-02 1.0000000 +END + +basis "Os_ma-SVP" SPHERICAL +Os S + 1.5286736E+01 -1.0647114 + 1.2700638E+01 1.8433193 +Os S + 5.7094833E+00 1.0000000 +Os S + 1.0689229E+00 1.0000000 +Os S + 4.6783544E-01 1.0000000 +Os S + 1.3253457E-01 1.0000000 +Os S + 4.7101983E-02 1.0000000 +Os P + 7.9362790E+00 0.3389937 + 6.3036410E+00 -0.5637944 + 1.4351580E+00 0.5236004 + 6.8442750E-01 0.5244534 +Os P + 2.8347395E-01 1.0000000 +Os P + 5.8100000E-02 1.0000000 +Os D + 3.5808150E+00 -0.4277393 + 3.1961650E+00 0.4450140 + 1.0550226E+00 0.4368946 + 4.1588407E-01 0.4822061 +Os D + 1.4653508E-01 1.0000000 +Os F + 5.5065000E-01 1.0000000 +Os S + 1.5700661E-02 1.0000000 +Os P + 1.9366667E-02 1.0000000 +END + +basis "Ir_ma-SVP" SPHERICAL +Ir S + 1.5293709E+01 -1.6731900 + 1.3573682E+01 2.3934379 +Ir S + 5.8213437E+00 1.0000000 +Ir S + 1.1520364E+00 1.0000000 +Ir S + 5.1104895E-01 1.0000000 +Ir S + 1.4084044E-01 1.0000000 +Ir S + 4.9828673E-02 1.0000000 +Ir P + 8.6697960E+00 0.2146919 + 6.2456140E+00 -0.4486307 + 1.5657036E+00 0.5065339 + 7.5577413E-01 0.5405227 +Ir P + 3.1306011E-01 1.0000000 +Ir P + 5.4800000E-02 1.0000000 +Ir D + 3.6994850E+00 -0.5484016 + 3.3617430E+00 0.5683543 + 1.1177054E+00 0.4430438 + 4.4322535E-01 0.4707839 +Ir D + 1.5641305E-01 1.0000000 +Ir F + 6.1008000E-01 1.0000000 +Ir S + 1.6609558E-02 1.0000000 +Ir P + 1.8266667E-02 1.0000000 +END + +basis "Pt_ma-SVP" SPHERICAL +Pt S + 1.6559563E+01 -0.5380880 + 1.3892440E+01 0.9140216 +Pt S + 5.8531045E+00 1.0000000 +Pt S + 1.2498641E+00 1.0000000 +Pt S + 5.5606439E-01 1.0000000 +Pt S + 1.3793094E-01 1.0000000 +Pt S + 4.8989034E-02 1.0000000 +Pt P + 8.1000000E+00 0.7295561 + 7.2000000E+00 -0.9544181 + 1.5588403E+00 0.5714049 + 7.3230402E-01 0.4950823 +Pt P + 3.0270485E-01 1.0000000 +Pt P + 5.0000000E-02 1.0000000 +Pt D + 4.6299537E+00 -0.0877745 + 2.1980241E+00 0.2115836 + 9.3629991E-01 0.4653386 + 3.7160028E-01 0.4112917 +Pt D + 1.3155929E-01 1.0000000 +Pt F + 6.6813000E-01 1.0000000 +Pt S + 1.6329678E-02 1.0000000 +Pt P + 1.6666667E-02 1.0000000 +END + +basis "Au_ma-SVP" SPHERICAL +Au S + 2.0115299E+01 -0.1591072 + 1.2193477E+01 0.7910553 +Au S + 6.0735294E+00 1.0000000 +Au S + 1.3174452E+00 1.0000000 +Au S + 5.8596768E-01 1.0000000 +Au S + 1.3875427E-01 1.0000000 +Au S + 4.8876986E-02 1.0000000 +Au P + 8.6096650E+00 0.5005302 + 7.3353260E+00 -0.7268158 + 1.6575296E+00 0.5731551 + 7.8159310E-01 0.4957907 +Au P + 3.2384841E-01 1.0000000 +Au P + 5.4000000E-02 1.0000000 +Au D + 4.1439490E+00 -0.3709957 + 3.5682570E+00 0.4019723 + 1.2345757E+00 0.4600199 + 4.8190232E-01 0.4615213 +Au D + 1.6490637E-01 1.0000000 +Au F + 7.2482000E-01 1.0000000 +Au S + 1.6292329E-02 1.0000000 +Au P + 1.8000000E-02 1.0000000 +END + +basis "Hg_ma-SVP" SPHERICAL +Hg S + 2.6842049E+01 -0.0268451 + 1.0320909E+01 0.8177128 +Hg S + 6.3656242E+00 1.0000000 +Hg S + 1.3898932E+00 1.0000000 +Hg S + 6.3706743E-01 1.0000000 +Hg S + 1.6047725E-01 1.0000000 +Hg S + 5.6410423E-02 1.0000000 +Hg P + 9.7729900E+00 0.2121094 + 7.1690950E+00 -0.4402634 + 1.7559568E+00 0.5840631 + 8.3145670E-01 0.4935975 +Hg P + 3.4494918E-01 1.0000000 +Hg P + 7.0000000E-02 1.0000000 +Hg D + 4.2800000E+00 -0.3203341 + 3.4800000E+00 0.3774847 + 1.2535870E+00 0.4834228 + 5.0841367E-01 0.4349352 +Hg D + 1.8501599E-01 1.0000000 +Hg F + 7.9569000E-01 1.0000000 +Hg S + 1.8803474E-02 1.0000000 +Hg P + 2.3333333E-02 1.0000000 +END + +basis "Tl_ma-SVP" SPHERICAL +Tl S + 4.5356925E+01 0.0050938 + 2.0278843E+01 -0.1480570 + 1.4420612E+01 0.3676845 + 6.2161910E+00 -0.6682039 + 1.5002511E+00 0.9623281 + 7.6330879E-01 0.3317600 +Tl S + 7.8193195E+00 -0.0188286 + 1.3176904E+00 0.3209343 +Tl S + 1.7643545E-01 1.0000000 +Tl S + 6.5296835E-02 1.0000000 +Tl P + 9.0323058E+00 0.2273884 + 7.5356420E+00 -0.3511798 + 1.0521422E+00 0.2569009 + 5.0303933E-01 0.0845499 +Tl P + 2.0067661E+00 1.0000000 +Tl P + 1.6675605E-01 1.0000000 +Tl P + 4.8596401E-02 1.0000000 +Tl D + 9.4421941E+00 0.0582508 + 7.4410003E+00 -0.1178920 + 1.9831618E+00 0.3423206 + 9.1671749E-01 0.4755728 + 3.9647208E-01 0.3052803 +Tl D + 1.5500000E-01 1.0000000 +Tl S + 2.1765612E-02 1.0000000 +Tl P + 1.6198800E-02 1.0000000 +END + +basis "Pb_ma-SVP" SPHERICAL +Pb S + 5.5727520E+01 0.0029681 + 2.0302913E+01 -0.1435263 + 1.4558629E+01 0.3755419 + 6.5370531E+00 -0.6725310 + 1.5933901E+00 0.9588753 + 8.3051420E-01 0.3259363 +Pb S + 8.0719474E+00 -0.0204121 + 1.4165737E+00 0.3286583 +Pb S + 2.0418933E-01 1.0000000 +Pb S + 7.7159008E-02 1.0000000 +Pb P + 9.5531412E+00 0.2054294 + 7.5327685E+00 -0.3640759 + 1.1185540E+00 0.3221748 + 5.3739855E-01 0.0966777 +Pb P + 2.1359870E+00 1.0000000 +Pb P + 2.0027495E-01 1.0000000 +Pb P + 6.3408012E-02 1.0000000 +Pb D + 1.3494506E+01 0.0115710 + 7.0609770E+00 -0.0667466 + 2.1581835E+00 0.3397876 + 1.0148541E+00 0.4852304 + 4.4632673E-01 0.2968292 +Pb D + 1.7500000E-01 1.0000000 +Pb S + 2.5719669E-02 1.0000000 +Pb P + 2.1136004E-02 1.0000000 +END + +basis "Bi_ma-SVP" SPHERICAL +Bi S + 1.7519632E+02 0.0008028 + 1.9820148E+01 -0.1462446 + 1.4960110E+01 0.3743572 + 6.7065786E+00 -0.6847602 + 1.7391968E+00 0.9096732 + 9.4504731E-01 0.3869580 +Bi S + 8.4636833E+00 -0.0200372 + 1.5317839E+00 0.3105441 +Bi S + 2.3405392E-01 1.0000000 +Bi S + 9.0268815E-02 1.0000000 +Bi P + 1.0672046E+01 0.1439126 + 7.1992186E+00 -0.3799461 + 1.5359698E+00 0.5326803 + 7.2201276E-01 0.2303770 +Bi P + 2.8508662E+00 1.0000000 +Bi P + 2.3769419E-01 1.0000000 +Bi P + 7.8768140E-02 1.0000000 +Bi D + 1.5834274E+01 0.0085063 + 7.0956896E+00 -0.0659544 + 2.3363137E+00 0.3370716 + 1.1208861E+00 0.4912872 + 5.0309487E-01 0.2909593 +Bi D + 2.0000000E-01 1.0000000 +Bi S + 3.0089605E-02 1.0000000 +Bi P + 2.6256047E-02 1.0000000 +END + +basis "Po_ma-SVP" SPHERICAL +Po S + 2.7813784E+02 0.0009169 + 1.9659291E+01 -0.1471301 + 1.5016230E+01 0.3879041 + 7.1149979E+00 -0.6705997 + 1.7879214E+00 0.9121293 + 9.4021655E-01 0.2915376 +Po S + 8.7584162E+00 -0.0215614 + 1.6503946E+00 0.3163899 +Po S + 2.6329582E-01 1.0000000 +Po S + 1.0190654E-01 1.0000000 +Po P + 1.0445946E+01 0.2363184 + 8.0293102E+00 -0.4501782 + 1.3588798E+00 0.4416033 + 6.6829183E-01 0.1457529 +Po P + 2.4460635E+00 1.0000000 +Po P + 2.7242943E-01 1.0000000 +Po P + 8.8796031E-02 1.0000000 +Po D + 1.8292670E+01 0.0072031 + 7.1695579E+00 -0.0661605 + 2.5029225E+00 0.3436345 + 1.2115945E+00 0.5052910 + 5.4713334E-01 0.2830116 +Po D + 2.1500000E-01 1.0000000 +Po S + 3.3968848E-02 1.0000000 +Po P + 2.9598677E-02 1.0000000 +END + +basis "At_ma-SVP" SPHERICAL +At S + 3.0323376E+02 0.0006350 + 2.0289449E+01 -0.1382317 + 1.5383783E+01 0.3833319 + 7.4702184E+00 -0.6683756 + 1.8731608E+00 0.9154588 + 9.7426848E-01 0.2555957 +At S + 8.9610112E+00 -0.0230930 + 1.7804284E+00 0.3169064 +At S + 2.9269461E-01 1.0000000 +At S + 1.1395353E-01 1.0000000 +At P + 1.0722023E+01 0.2619487 + 8.4823339E+00 -0.4660723 + 1.3474291E+00 0.4211985 + 6.2824011E-01 0.1064322 +At P + 2.4814897E+00 1.0000000 +At P + 3.1036518E-01 1.0000000 +At P + 1.0144862E-01 1.0000000 +At D + 2.0799820E+01 0.0065228 + 7.1664617E+00 -0.0677809 + 2.6934397E+00 0.3395499 + 1.3175112E+00 0.5089956 + 5.9997066E-01 0.2752677 +At D + 2.3500000E-01 1.0000000 +At S + 3.7984510E-02 1.0000000 +At P + 3.3816207E-02 1.0000000 +END + +basis "Rn_ma-SVP" SPHERICAL +Rn S + 5.1877442E+03 0.0001610 + 7.6814491E+02 0.0010508 + 1.5935182E+02 0.0027375 + 2.1863433E+01 -0.5504590 + 1.8388690E+01 0.7832137 +Rn S + 2.4816226E+01 -0.0826368 + 7.2923302E+00 1.0926256 +Rn S + 2.0850437E+00 1.0000000 +Rn S + 1.0915246E+00 1.0000000 +Rn S + 3.4915708E-01 1.0000000 +Rn S + 1.3648423E-01 1.0000000 +Rn P + 1.9468919E+02 0.0002627 + 1.1210014E+01 0.1995230 + 7.5298316E+00 -0.4599448 +Rn P + 9.0845000E+00 -0.2309392 + 6.2631490E+00 0.3974761 + 2.2545194E+00 0.8302669 + 1.1180667E+00 0.5146701 +Rn P + 4.7444493E-01 1.0000000 +Rn P + 2.0172355E-01 1.0000000 +Rn P + 7.9503144E-02 1.0000000 +Rn D + 7.5302724E+01 0.0007359 + 1.7965914E+01 0.0089491 + 7.3741298E+00 -0.0766417 + 3.2296259E+00 0.2297540 + 1.7937841E+00 0.4399150 + 9.4633320E-01 0.3525940 +Rn D + 4.6860482E-01 1.0000000 +Rn D + 2.0000000E-01 1.0000000 +Rn F + 4.1806000E-01 1.0000000 +Rn F + 2.1000000E+00 1.0000000 +Rn S + 4.5494743E-02 1.0000000 +Rn P + 2.6501048E-02 1.0000000 +END + diff --git a/src/basis/libraries/ma-svpp b/src/basis/libraries/ma-svpp new file mode 100644 index 0000000000..76ab667100 --- /dev/null +++ b/src/basis/libraries/ma-svpp @@ -0,0 +1,3680 @@ +# ma-svp(p) +# Elements References +# -------- ---------- +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005); J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010) +# +basis "H_ma-svp(p)" SPHERICAL +H S + 1.3010701E+01 0.0196822 + 1.9622572E+00 0.1379652 + 4.4453796E-01 0.4783193 +H S + 1.2194962E-01 1.0000000 +END + +basis "He_ma-svp(p)" SPHERICAL +He S + 3.8354937E+01 0.0238143 + 5.7689081E+00 0.1549091 + 1.2399407E+00 0.4699810 +He S + 2.9757816E-01 1.0000000 +He P + 1.0000000E+00 1.0000000 +He S + 9.9192720E-02 1.0000000 +He P + 3.3333333E-01 1.0000000 +END + +basis "Li_ma-svp(p)" SPHERICAL +Li S + 2.6627786E+02 0.0064920 + 4.0069783E+01 0.0477479 + 9.0559944E+00 0.2026880 + 2.4503009E+00 0.4860657 + 7.2209572E-01 0.4362698 +Li S + 5.2810885E-02 1.0000000 +Li S + 2.0960949E-02 1.0000000 +Li P + 1.4500000E+00 0.2586000 + 3.0000000E-01 1.0000000 +Li P + 8.2000000E-02 1.0000000 +Li S + 6.9869829E-03 1.0000000 +Li P + 2.7333333E-02 1.0000000 +END + +basis "Be_ma-svp(p)" SPHERICAL +Be S + 5.1518616E+02 0.0055615 + 7.7511038E+01 0.0411901 + 1.7552482E+01 0.1791338 + 4.8028941E+00 0.4473672 + 1.4516214E+00 0.4200958 +Be S + 1.3281634E-01 1.0000000 +Be S + 4.5837372E-02 1.0000000 +Be P + 3.6316917E+00 -0.0290340 + 7.1695694E-01 -0.1687785 + 1.9541933E-01 -0.5140342 +Be P + 6.0515466E-02 1.0000000 +Be S + 1.5279124E-02 1.0000000 +Be P + 2.0171822E-02 1.0000000 +END + +basis "B_ma-svp(p)" SPHERICAL +B S + 8.3931830E+02 -0.0055929 + 1.2626465E+02 -0.0415655 + 2.8620601E+01 -0.1829982 + 7.8793723E+00 -0.4654039 + 2.4088857E+00 -0.4417388 +B S + 2.5105109E-01 1.0000000 +B S + 8.3648866E-02 1.0000000 +B P + 6.0332224E+00 -0.0356037 + 1.2499158E+00 -0.1989578 + 3.3871676E-01 -0.5085020 +B P + 9.6415632E-02 1.0000000 +B D + 5.0000000E-01 1.0000000 +B S + 2.7882955E-02 1.0000000 +B P + 3.2138544E-02 1.0000000 +END + +basis "C_ma-svp(p)" SPHERICAL +C S + 1.2384017E+03 0.0054569 + 1.8629005E+02 0.0406384 + 4.2251176E+01 0.1802559 + 1.1676558E+01 0.4631512 + 3.5930506E+00 0.4408717 +C S + 4.0245147E-01 1.0000000 +C S + 1.3090183E-01 1.0000000 +C P + 9.4680971E+00 0.0383879 + 2.0103545E+00 0.2111703 + 5.4771005E-01 0.5132817 +C P + 1.5268614E-01 1.0000000 +C D + 8.0000000E-01 1.0000000 +C S + 4.3633942E-02 1.0000000 +C P + 5.0895379E-02 1.0000000 +END + +basis "N_ma-svp(p)" SPHERICAL +N S + 1.7128416E+03 -0.0053934 + 2.5764813E+02 -0.0402216 + 5.8458246E+01 -0.1793114 + 1.6198368E+01 -0.4637632 + 5.0052601E+00 -0.4417142 +N S + 5.8731857E-01 1.0000000 +N S + 1.8764592E-01 1.0000000 +N P + 1.3571470E+01 -0.0400724 + 2.9257373E+00 -0.2180705 + 7.9927751E-01 -0.5129447 +N P + 2.1954348E-01 1.0000000 +N D + 1.0000000E+00 1.0000000 +N S + 6.2548641E-02 1.0000000 +N P + 7.3181160E-02 1.0000000 +END + +basis "O_ma-svp(p)" SPHERICAL +O S + 2.2661768E+03 -0.0053432 + 3.4087010E+02 -0.0398900 + 7.7363135E+01 -0.1785391 + 2.1479645E+01 -0.4642768 + 6.6589433E+00 -0.4430975 +O S + 8.0975976E-01 1.0000000 +O S + 2.5530772E-01 1.0000000 +O P + 1.7721504E+01 0.0433946 + 3.8635505E+00 0.2309412 + 1.0480921E+00 0.5137531 +O P + 2.7641544E-01 1.0000000 +O D + 1.2000000E+00 1.0000000 +O S + 8.5102574E-02 1.0000000 +O P + 9.2138481E-02 1.0000000 +END + +basis "F_ma-svp(p)" SPHERICAL +F S + 2.8948326E+03 -0.0053408 + 4.3541939E+02 -0.0399043 + 9.8843329E+01 -0.1791277 + 2.7485198E+01 -0.4675809 + 8.5405498E+00 -0.4465313 +F S + 1.0654578E+00 1.0000000 +F S + 3.3247347E-01 1.0000000 +F P + 2.2696634E+01 -0.0452129 + 4.9872339E+00 -0.2375432 + 1.3491614E+00 -0.5128735 +F P + 3.4829882E-01 1.0000000 +F D + 1.4000000E+00 1.0000000 +F S + 1.1082449E-01 1.0000000 +F P + 1.1609961E-01 1.0000000 +END + +basis "Ne_ma-svp(p)" SPHERICAL +Ne S + 3.5989737E+03 -0.0053259 + 5.4132073E+02 -0.0398174 + 1.2290450E+02 -0.1791436 + 3.4216617E+01 -0.4689358 + 1.0650584E+01 -0.4478254 +Ne S + 1.3545954E+00 1.0000000 +Ne S + 4.1919363E-01 1.0000000 +Ne P + 2.8424054E+01 -0.0460319 + 6.2822511E+00 -0.2399318 + 1.6978715E+00 -0.5087172 +Ne P + 4.3300700E-01 1.0000000 +Ne D + 1.8880000E+00 1.0000000 +Ne S + 1.3973121E-01 1.0000000 +Ne P + 1.4433567E-01 1.0000000 +END + +basis "Na_ma-svp(p)" SPHERICAL +Na S + 4.0982004E+03 -0.0058536 + 6.1649374E+02 -0.0436472 + 1.3996644E+02 -0.1943147 + 3.9073441E+01 -0.4868507 + 1.1929847E+01 -0.4188171 +Na S + 2.0659966E+01 0.0859497 + 1.9838861E+00 -0.5635914 + 6.4836324E-01 -0.5195401 +Na S + 5.2443967E-02 1.0000000 +Na S + 2.8048161E-02 1.0000000 +Na P + 7.5401862E+01 0.0154354 + 1.7274819E+01 0.0997383 + 5.1842347E+00 0.3120959 + 1.6601212E+00 0.4929567 + 5.1232529E-01 0.3242040 +Na P + 5.2000000E-02 1.0000000 +Na D + 1.3100000E-01 1.0000000 +Na S + 9.3493869E-03 1.0000000 +Na P + 1.7333333E-02 1.0000000 +END + +basis "Mg_ma-svp(p)" SPHERICAL +Mg S + 4.9538339E+03 -0.0057779 + 7.4518044E+02 -0.0431248 + 1.6921605E+02 -0.1926822 + 4.7300672E+01 -0.4864144 + 1.4461337E+01 -0.4255089 +Mg S + 2.4768175E+01 0.0879570 + 2.4940945E+00 -0.5516506 + 8.7807585E-01 -0.5344329 +Mg S + 8.7212782E-02 1.0000000 +Mg S + 3.3599294E-02 1.0000000 +Mg P + 9.8053010E+01 -0.0144806 + 2.2586932E+01 -0.0954958 + 6.8391510E+00 -0.3078767 + 2.2332844E+00 -0.4993629 + 7.1606599E-01 -0.3150348 +Mg P + 1.8914796E-01 1.0000000 +Mg P + 5.3768755E-02 1.0000000 +Mg D + 1.0100000E-01 1.0000000 +Mg S + 1.1199765E-02 1.0000000 +Mg P + 1.7922918E-02 1.0000000 +END + +basis "Al_ma-svp(p)" SPHERICAL +Al S + 5.8875727E+03 0.0013483 + 8.8561226E+02 0.0100716 + 2.0113605E+02 0.0451325 + 5.6284975E+01 0.1146127 + 1.7229551E+01 0.1015961 +Al S + 2.9340250E+01 0.0693475 + 3.0439630E+00 -0.4252812 + 1.1285540E+00 -0.4144983 +Al S + 1.4234175E-01 1.0000000 +Al S + 5.4400192E-02 1.0000000 +Al P + 1.4511919E+02 0.0063963 + 3.3717895E+01 0.0441894 + 1.0369863E+01 0.1558158 + 3.5135616E+00 0.2863529 + 1.1980050E+00 0.2292142 +Al P + 2.6583006E-01 1.0000000 +Al P + 7.1003362E-02 1.0000000 +Al D + 3.0000000E-01 1.0000000 +Al S + 1.8133397E-02 1.0000000 +Al P + 2.3667787E-02 1.0000000 +END + +basis "Si_ma-svp(p)" SPHERICAL +Si S + 6.9037119E+03 0.0013374 + 1.0384346E+03 0.0099967 + 2.3587581E+02 0.0449102 + 6.6069385E+01 0.1146364 + 2.0247946E+01 0.1028006 +Si S + 3.4353482E+01 0.0708373 + 3.6370788E+00 -0.4302884 + 1.4002049E+00 -0.4138277 +Si S + 2.0484415E-01 1.0000000 +Si S + 7.7994095E-02 1.0000000 +Si P + 1.7983907E+02 0.0061917 + 4.1907259E+01 0.0433994 + 1.2955294E+01 0.1563202 + 4.4383267E+00 0.2942000 + 1.5462248E+00 0.2353682 +Si P + 3.5607612E-01 1.0000000 +Si P + 1.0008514E-01 1.0000000 +Si D + 3.5000000E-01 1.0000000 +Si S + 2.5998032E-02 1.0000000 +Si P + 3.3361713E-02 1.0000000 +END + +basis "P_ma-svp(p)" SPHERICAL +P S + 8.0024795E+03 0.0057503 + 1.2036814E+03 0.0430076 + 2.7344227E+02 0.1936399 + 7.6655542E+01 0.4965169 + 2.3516927E+01 0.4498326 +P S + 3.9791683E+01 0.0951881 + 4.2770343E+00 -0.5764984 + 1.6940257E+00 -0.5423958 +P S + 2.7567675E-01 1.0000000 +P S + 1.0495590E-01 1.0000000 +P P + 2.1950756E+02 0.0092101 + 5.1274155E+01 0.0654098 + 1.5921596E+01 0.2403373 + 5.5069913E+00 0.4631832 + 1.9537719E+00 0.3739256 +P P + 4.7803398E-01 1.0000000 +P P + 1.3657953E-01 1.0000000 +P D + 4.5000000E-01 1.0000000 +P S + 3.4985300E-02 1.0000000 +P P + 4.5526509E-02 1.0000000 +END + +basis "S_ma-svp(p)" SPHERICAL +S S + 9.1849303E+03 -0.0022294 + 1.3815106E+03 -0.0166830 + 3.1387148E+02 -0.0752624 + 8.8053871E+01 -0.1937683 + 2.7039915E+01 -0.1771802 +S S + 4.5648731E+01 -0.1073606 + 4.9664522E+00 0.6506629 + 2.0116242E+00 0.5971216 +S S + 3.5661077E-01 1.0000000 +S S + 1.3507221E-01 1.0000000 +S P + 2.6198233E+02 -0.0092730 + 6.1306895E+01 -0.0665477 + 1.9103730E+01 -0.2482860 + 6.6567720E+00 -0.4870385 + 2.3959635E+00 -0.3933785 +S P + 6.1776162E-01 1.0000000 +S P + 1.6993377E-01 1.0000000 +S D + 5.5000000E-01 1.0000000 +S S + 4.5024072E-02 1.0000000 +S P + 5.6644590E-02 1.0000000 +END + +basis "Cl_ma-svp(p)" SPHERICAL +Cl S + 1.0449828E+04 0.0019708 + 1.5717365E+03 0.0147547 + 3.5712066E+02 0.0666791 + 1.0025186E+02 0.1722892 + 3.0812728E+01 0.1588379 +Cl S + 5.1923789E+01 -0.1000930 + 5.7045761E+00 0.6084175 + 2.3508377E+00 0.5435215 +Cl S + 4.4605125E-01 1.0000000 +Cl S + 1.6848856E-01 1.0000000 +Cl P + 3.0766791E+02 -0.0087801 + 7.2102016E+01 -0.0635634 + 2.2532680E+01 -0.2401643 + 7.8991765E+00 -0.4779887 + 2.8767268E+00 -0.3851585 +Cl P + 7.7459364E-01 1.0000000 +Cl P + 2.1037700E-01 1.0000000 +Cl D + 6.5000000E-01 1.0000000 +Cl S + 5.6162854E-02 1.0000000 +Cl P + 7.0125666E-02 1.0000000 +END + +basis "Ar_ma-svp(p)" SPHERICAL +Ar S + 1.1797120E+04 0.0020214 + 1.7743523E+03 0.0151399 + 4.0318876E+02 0.0685254 + 1.1324934E+02 0.1776293 + 3.4835298E+01 0.1649650 +Ar S + 5.8614775E+01 -0.1034339 + 6.4922045E+00 0.6313337 + 2.7117014E+00 0.5488757 +Ar S + 5.4412975E-01 1.0000000 +Ar S + 2.0517411E-01 1.0000000 +Ar P + 3.5628707E+02 -0.0087322 + 8.3593133E+01 -0.0636803 + 2.6186704E+01 -0.2431191 + 9.2257276E+00 -0.4895607 + 3.3922755E+00 -0.3922919 +Ar P + 9.4740534E-01 1.0000000 +Ar P + 2.5659135E-01 1.0000000 +Ar D + 6.9600000E-01 1.0000000 +Ar S + 6.8391370E-02 1.0000000 +Ar P + 8.5530450E-02 1.0000000 +END + +basis "K_ma-svp(p)" SPHERICAL +K S + 3.1478747E+04 0.0039839 + 4.7268876E+03 0.0305018 + 1.0754345E+03 0.1507375 + 3.0339811E+02 0.5191294 + 9.8327113E+01 1.0366957 + 3.3636222E+01 0.7639896 +K S + 6.5639210E+01 -0.2824262 + 7.3162592E+00 1.6914936 + 2.8902580E+00 1.2965332 +K S + 4.5459749E+00 -0.0076344 + 7.0404124E-01 0.0256357 + 2.8266889E-01 0.0166069 +K S + 2.9058164E-02 1.0000000 +K S + 1.2111638E-02 1.0000000 +K P + 3.6122492E+02 0.0209065 + 8.4670222E+01 0.1504364 + 2.6469088E+01 0.5544006 + 9.2658078E+00 1.0409010 + 3.3423388E+00 0.6782534 +K P + 1.5100876E+00 0.7524819 + 5.6568375E-01 1.3708585 + 2.0817008E-01 0.6604763 +K P + 4.1737000E-02 1.0000000 +K D + 3.5300000E-01 1.0000000 +K D + 9.8000000E-02 1.0000000 +K S + 4.0372127E-03 1.0000000 +K P + 1.3912333E-02 1.0000000 +END + +basis "Ca_ma-svp(p)" SPHERICAL +Ca S + 3.5138714E+04 0.0039483 + 5.2764111E+03 0.0302342 + 1.2004693E+03 0.1495202 + 3.3871811E+02 0.5159735 + 1.0985386E+02 1.0339510 + 3.7608880E+01 0.7693793 +Ca S + 7.3107978E+01 -0.2826853 + 8.2407706E+00 1.6796092 + 3.2959813E+00 1.2803766 +Ca S + 5.2341801E+00 -0.0076869 + 8.4187221E-01 0.0253824 + 3.6510294E-01 0.0165122 +Ca S + 5.1222403E-02 1.0000000 +Ca S + 1.9825111E-02 1.0000000 +Ca P + 4.1311314E+02 0.0203271 + 9.6935786E+01 0.1473028 + 3.0372155E+01 0.5488717 + 1.0684777E+01 1.0440660 + 3.8821258E+00 0.6865349 +Ca P + 1.7993016E+00 0.7541025 + 6.9189057E-01 1.3409297 + 2.6364024E-01 0.5639199 +Ca P + 7.4979000E-02 1.0000000 +Ca D + 5.4979094E+00 0.0737700 + 1.3177128E+00 0.2605285 + 3.2188683E-01 0.4523384 +Ca D + 7.0528615E-02 1.0000000 +Ca S + 6.6083705E-03 1.0000000 +Ca P + 2.4993000E-02 1.0000000 +END + +basis "Sc_ma-svp(p)" SPHERICAL +Sc S + 3.8956082E+04 0.0039293 + 5.8495734E+03 0.0300932 + 1.3308813E+03 0.1489037 + 3.7555534E+02 0.5146428 + 1.2187261E+02 1.0337708 + 4.1760244E+01 0.7743685 +Sc S + 8.1060634E+01 -0.2831855 + 9.2059824E+00 1.6770807 + 3.7063216E+00 1.2594734 +Sc S + 5.9888910E+00 -0.0077821 + 9.7363432E-01 0.0254997 + 4.2041019E-01 0.0161916 +Sc S + 5.9440552E-02 1.0000000 +Sc S + 2.2897806E-02 1.0000000 +Sc P + 4.6631481E+02 0.0199843 + 1.0951217E+02 0.1456104 + 3.4375922E+01 0.5468747 + 1.2142097E+01 1.0479006 + 4.4336768E+00 0.6889489 +Sc P + 2.0971292E+00 0.7561921 + 8.0977607E-01 1.3178212 + 3.0834047E-01 0.5431227 +Sc P + 8.9748000E-02 1.0000000 +Sc D + 1.9240335E+01 0.0270391 + 5.1178996E+00 0.1380368 + 1.6554279E+00 0.3486909 + 5.4016356E-01 0.4859419 +Sc D + 1.6211215E-01 1.0000000 +Sc S + 7.6326021E-03 1.0000000 +Sc P + 2.9916000E-02 1.0000000 +END + +basis "Ti_ma-svp(p)" SPHERICAL +Ti S + 4.2961512E+04 0.0039128 + 6.4509759E+03 0.0299698 + 1.4677211E+03 0.1483635 + 4.1420997E+02 0.5134729 + 1.3448716E+02 1.0335365 + 4.6122210E+01 0.7785423 +Ti S + 8.9447763E+01 -0.2838540 + 1.0223346E+01 1.6772785 + 4.1353774E+00 1.2411928 +Ti S + 6.7896181E+00 -0.0078400 + 1.1106731E+00 0.0254955 + 4.7565976E-01 0.0160612 +Ti S + 6.5986957E-02 1.0000000 +Ti S + 2.5210342E-02 1.0000000 +Ti P + 5.2203685E+02 0.0197542 + 1.2268649E+02 0.1446068 + 3.8572904E+01 0.5466900 + 1.3672169E+01 1.0531648 + 5.0118529E+00 0.6911121 +Ti P + 2.4131928E+00 0.7580344 + 9.3252270E-01 1.3036241 + 3.5429058E-01 0.5363865 +Ti P + 1.0156100E-01 1.0000000 +Ti D + 2.3465126E+01 0.0265364 + 6.3332594E+00 0.1379645 + 2.0766490E+00 0.3531264 + 6.9027362E-01 0.4864712 +Ti D + 2.1088739E-01 1.0000000 +Ti S + 8.4034474E-03 1.0000000 +Ti P + 3.3853667E-02 1.0000000 +END + +basis "V_ma-svp(p)" SPHERICAL +V S + 4.7160376E+04 0.0014499 + 7.0814111E+03 0.0111064 + 1.6111621E+03 0.0550054 + 4.5472941E+02 0.1906025 + 1.4771321E+02 0.3843502 + 5.0699539E+01 0.2909555 +V S + 9.8262493E+01 -0.1094234 + 1.1294293E+01 0.6453949 + 4.5853360E+00 0.4711788 +V S + 7.6359690E+00 -0.2245495 + 1.2539837E+00 0.7259485 + 5.3271935E-01 0.4556058 +V S + 7.2246240E-02 1.0000000 +V S + 2.7358087E-02 1.0000000 +V P + 5.8055045E+02 0.0097315 + 1.3652341E+02 0.0715312 + 4.2983959E+01 0.2719769 + 1.5282799E+01 0.5261899 + 5.6202495E+00 0.3445253 +V P + 2.7485386E+00 0.3404040 + 1.0618550E+00 0.5798400 + 4.0235519E-01 0.2391164 +V P + 1.1124800E-01 1.0000000 +V D + 2.7358434E+01 0.0266419 + 7.4540604E+00 0.1399531 + 2.4633918E+00 0.3575107 + 8.2480925E-01 0.4848835 +V D + 2.5257905E-01 1.0000000 +V S + 9.1193625E-03 1.0000000 +V P + 3.7082667E-02 1.0000000 +END + +basis "Cr_ma-svp(p)" SPHERICAL +Cr S + 5.1528086E+04 0.0014406 + 7.7372103E+03 0.0110362 + 1.7603748E+03 0.0546767 + 4.9687707E+02 0.1896504 + 1.6146521E+02 0.3829541 + 5.5466352E+01 0.2909005 +Cr S + 1.0754733E+02 -0.1093228 + 1.2408672E+01 0.6447260 + 5.0423629E+00 0.4626271 +Cr S + 8.5461640E+00 -0.2271101 + 1.3900441E+00 0.7330153 + 5.6066603E-01 0.4422557 +Cr S + 7.1483706E-02 1.0000000 +Cr S + 2.8250688E-02 1.0000000 +Cr P + 6.4048536E+02 0.0096127 + 1.5069711E+02 0.0708898 + 4.7503755E+01 0.2706526 + 1.6934120E+01 0.5243734 + 6.2409681E+00 0.3410799 +Cr P + 3.0885463E+00 0.3397399 + 1.1791048E+00 0.5727206 + 4.3369774E-01 0.2458273 +Cr P + 1.2067500E-01 1.0000000 +Cr D + 2.7559479E+01 0.0306125 + 7.4687020E+00 0.1559327 + 2.4345904E+00 0.3698442 + 7.8244755E-01 0.4707112 +Cr D + 2.1995774E-01 1.0000000 +Cr S + 9.4168959E-03 1.0000000 +Cr P + 4.0225000E-02 1.0000000 +END + +basis "Mn_ma-svp(p)" SPHERICAL +Mn S + 5.6137009E+04 0.0014321 + 8.4292064E+03 0.0109725 + 1.9178277E+03 0.0543825 + 5.4136230E+02 0.1888434 + 1.7600069E+02 0.3819803 + 6.0500477E+01 0.2915677 +Mn S + 1.1717283E+02 -0.1093366 + 1.3596973E+01 0.6430504 + 5.5483996E+00 0.4584897 +Mn S + 9.4662854E+00 -0.2253898 + 1.5595006E+00 0.7230776 + 6.5230206E-01 0.4530072 +Mn S + 8.4003734E-02 1.0000000 +Mn S + 3.1256099E-02 1.0000000 +Mn P + 7.0600498E+02 0.0095056 + 1.6619729E+02 0.0703563 + 5.2452062E+01 0.2700556 + 1.8746933E+01 0.5257434 + 6.9282992E+00 0.3425403 +Mn P + 3.4772205E+00 0.3399407 + 1.3406906E+00 0.5720384 + 5.0498803E-01 0.2384761 +Mn P + 1.2765000E-01 1.0000000 +Mn D + 3.5423265E+01 0.0269853 + 9.7814221E+00 0.1438346 + 3.2673489E+00 0.3641896 + 1.1026472E+00 0.4815267 +Mn D + 3.3743206E-01 1.0000000 +Mn S + 1.0418700E-02 1.0000000 +Mn P + 4.2550000E-02 1.0000000 +END + +basis "Fe_ma-svp(p)" SPHERICAL +Fe S + 6.0923641E+04 0.0014302 + 9.1478894E+03 0.0109588 + 2.0813506E+03 0.0543326 + 5.8755977E+02 0.1888500 + 1.9109044E+02 0.3825307 + 6.5732730E+01 0.2930834 +Fe S + 1.2725892E+02 -0.1096456 + 1.4830913E+01 0.6438763 + 6.0653307E+00 0.4547235 +Fe S + 1.0449944E+01 -0.2253964 + 1.7245228E+00 0.7216440 + 7.1772177E-01 0.4498549 +Fe S + 9.1449828E-02 1.0000000 +Fe S + 3.3706691E-02 1.0000000 +Fe P + 7.7343751E+02 0.0094326 + 1.8215150E+02 0.0700296 + 5.7547273E+01 0.2699365 + 2.0614989E+01 0.5270001 + 7.6348558E+00 0.3428415 +Fe P + 3.8719328E+00 0.3397440 + 1.4924724E+00 0.5684259 + 5.6061285E-01 0.2364937 +Fe P + 1.3491500E-01 1.0000000 +Fe D + 3.8968133E+01 0.0278797 + 1.0800067E+01 0.1485832 + 3.6136458E+00 0.3690548 + 1.2129968E+00 0.4774510 +Fe D + 3.6524393E-01 1.0000000 +Fe S + 1.1235564E-02 1.0000000 +Fe P + 4.4971667E-02 1.0000000 +END + +basis "Co_ma-svp(p)" SPHERICAL +Co S + 6.5902208E+04 0.0014285 + 9.8953896E+03 0.0109461 + 2.2514306E+03 0.0542860 + 6.3561097E+02 0.1888518 + 2.0678821E+02 0.3830163 + 7.1179243E+01 0.2944355 +Co S + 1.3777268E+02 -0.1099022 + 1.6118079E+01 0.6445554 + 6.6030328E+00 0.4511679 +Co S + 1.1479916E+01 -0.2259385 + 1.8956426E+00 0.7223141 + 7.8466232E-01 0.4490381 +Co S + 9.8425774E-02 1.0000000 +Co S + 3.5945742E-02 1.0000000 +Co P + 8.4364359E+02 0.0093866 + 1.9876387E+02 0.0698802 + 6.2854963E+01 0.2703707 + 2.2562842E+01 0.5290479 + 8.3713209E+00 0.3435703 +Co P + 4.2858720E+00 0.3402800 + 1.6508042E+00 0.5669339 + 6.1834231E-01 0.2361798 +Co P + 1.4130800E-01 1.0000000 +Co D + 4.2927868E+01 0.0284878 + 1.1942533E+01 0.1520695 + 4.0046496E+00 0.3731091 + 1.3413194E+00 0.4754984 +Co D + 4.0015010E-01 1.0000000 +Co S + 1.1981914E-02 1.0000000 +Co P + 4.7102667E-02 1.0000000 +END + +basis "Ni_ma-svp(p)" SPHERICAL +Ni S + 7.1074803E+04 0.0014260 + 1.0672021E+04 0.0109282 + 2.4281389E+03 0.0542126 + 6.8553595E+02 0.1887477 + 2.2310073E+02 0.3832462 + 7.6842014E+01 0.2955064 +Ni S + 1.4871122E+02 -0.1101444 + 1.7459155E+01 0.6452143 + 7.1625281E+00 0.4479784 +Ni S + 1.2556137E+01 -0.2264540 + 2.0735740E+00 0.7232096 + 8.5382641E-01 0.4486803 +Ni S + 1.0536766E-01 1.0000000 +Ni S + 3.8134088E-02 1.0000000 +Ni P + 9.1673609E+02 0.0093440 + 2.1606140E+02 0.0697374 + 6.8383915E+01 0.2707350 + 2.4593844E+01 0.5307830 + 9.1392960E+00 0.3441023 +Ni P + 4.7193372E+00 0.3407608 + 1.8161849E+00 0.5658017 + 6.7840751E-01 0.2361672 +Ni P + 1.4658800E-01 1.0000000 +Ni D + 4.7093832E+01 0.0289823 + 1.3146464E+01 0.1549500 + 4.4170549E+00 0.3763312 + 1.4771565E+00 0.4736510 +Ni D + 4.3735922E-01 1.0000000 +Ni S + 1.2711363E-02 1.0000000 +Ni P + 4.8862667E-02 1.0000000 +END + +basis "Cu_ma-svp(p)" SPHERICAL +Cu S + 7.6381348E+04 0.0014336 + 1.1468777E+04 0.0109867 + 2.6094246E+03 0.0545137 + 7.3675033E+02 0.1899013 + 2.3982420E+02 0.3858196 + 8.2656829E+01 0.2979061 +Cu S + 1.6013544E+02 -0.1114678 + 1.8834178E+01 0.6534930 + 7.7176596E+00 0.4477053 +Cu S + 1.3710847E+01 -0.2287091 + 2.2349896E+00 0.7346442 + 8.7818360E-01 0.4327307 +Cu S + 8.7187458E-02 1.0000000 +Cu S + 3.2969115E-02 1.0000000 +Cu P + 9.9124076E+02 0.0093878 + 2.3369376E+02 0.0702083 + 7.4020931E+01 0.2732352 + 2.6664967E+01 0.5358079 + 9.9192087E+00 0.3457579 +Cu P + 5.1519554E+00 0.3422911 + 1.9638206E+00 0.5645659 + 7.1560097E-01 0.2407858 +Cu P + 1.5506500E-01 1.0000000 +Cu D + 4.7335050E+01 0.0323755 + 1.3161666E+01 0.1681022 + 4.3693777E+00 0.3847771 + 1.4132925E+00 0.4614788 +Cu D + 3.8878001E-01 1.0000000 +Cu S + 1.0989705E-02 1.0000000 +Cu P + 5.1688333E-02 1.0000000 +END + +basis "Zn_ma-svp(p)" SPHERICAL +Zn S + 8.2000712E+04 0.0014211 + 1.2312472E+04 0.0108915 + 2.8013944E+03 0.0540572 + 7.9099424E+02 0.1884746 + 2.5756551E+02 0.3834655 + 8.8814933E+01 0.2972379 +Zn S + 1.7186354E+02 -0.1105185 + 2.0302535E+01 0.6460772 + 8.3464123E+00 0.4422012 +Zn S + 1.4847537E+01 -0.2270531 + 2.4495030E+00 0.7243322 + 9.9845822E-01 0.4483650 +Zn S + 1.1891308E-01 1.0000000 +Zn S + 4.2297429E-02 1.0000000 +Zn P + 1.0715185E+03 0.0092768 + 2.5269712E+02 0.0695411 + 8.0100829E+01 0.2715677 + 2.8903393E+01 0.5340136 + 1.0768900E+01 0.3450132 +Zn P + 5.6446213E+00 0.3412960 + 2.1678291E+00 0.5639052 + 8.0540898E-01 0.2367611 +Zn P + 1.6245500E-01 1.0000000 +Zn D + 5.6088939E+01 0.0295889 + 1.5751909E+01 0.1587257 + 5.3115812E+00 0.3797623 + 1.7737905E+00 0.4689896 +Zn D + 5.1975584E-01 1.0000000 +Zn S + 1.4099143E-02 1.0000000 +Zn P + 5.4151667E-02 1.0000000 +END + +basis "Ga_ma-svp(p)" SPHERICAL +Ga S + 8.7842126E+04 0.0014272 + 1.3189496E+04 0.0109389 + 3.0009482E+03 0.0543082 + 8.4738426E+02 0.1895106 + 2.7600981E+02 0.3861519 + 9.5216672E+01 0.3005108 +Ga S + 1.8400704E+02 -0.1112446 + 2.1827051E+01 0.6483132 + 9.0026964E+00 0.4435838 +Ga S + 1.6033177E+01 -0.2301430 + 2.6707725E+00 0.7294686 + 1.1252834E+00 0.4621498 +Ga S + 1.5967609E-01 1.0000000 +Ga S + 5.7643045E-02 1.0000000 +Ga P + 1.1672666E+03 0.0090974 + 2.7538063E+02 0.0684563 + 8.7375073E+01 0.2692229 + 3.1597255E+01 0.5350790 + 1.1824123E+01 0.3527906 +Ga P + 6.2881845E+00 0.3393824 + 2.5199853E+00 0.5687195 + 1.0169726E+00 0.2771769 +Ga P + 2.4748374E-01 1.0000000 +Ga P + 6.6685294E-02 1.0000000 +Ga D + 6.5354238E+01 0.0273701 + 1.8504657E+01 0.1509946 + 6.3179621E+00 0.3748533 + 2.1641389E+00 0.4751061 +Ga D + 6.6693093E-01 1.0000000 +Ga D + 2.0700000E-01 1.0000000 +Ga S + 1.9214348E-02 1.0000000 +Ga P + 2.2228431E-02 1.0000000 +END + +basis "Ge_ma-svp(p)" SPHERICAL +Ge S + 9.3889837E+04 0.0014234 + 1.4097498E+04 0.0109108 + 3.2075477E+03 0.0541837 + 9.0576727E+02 0.1892282 + 2.9511015E+02 0.3861285 + 1.0184713E+02 0.3016405 +Ge S + 1.9656720E+02 -0.1111877 + 2.3405293E+01 0.6461601 + 9.6839117E+00 0.4418890 +Ge S + 1.7269737E+01 -0.2302742 + 2.8964622E+00 0.7301717 + 1.2553621E+00 0.4619722 +Ge S + 2.0213081E-01 1.0000000 +Ge S + 7.3867911E-02 1.0000000 +Ge P + 1.2592086E+03 0.0090115 + 2.9715626E+02 0.0679868 + 9.4353388E+01 0.2685386 + 3.4176330E+01 0.5365965 + 1.2816140E+01 0.3563351 +Ge P + 6.8471030E+00 0.3390069 + 2.7717364E+00 0.5680937 + 1.1458418E+00 0.2724654 +Ge P + 3.0679632E-01 1.0000000 +Ge P + 8.9283644E-02 1.0000000 +Ge D + 7.4782168E+01 0.0257559 + 2.1310850E+01 0.1453682 + 7.3464792E+00 0.3713421 + 2.5656271E+00 0.4800300 +Ge D + 8.1981773E-01 1.0000000 +Ge D + 2.4600000E-01 1.0000000 +Ge S + 2.4622637E-02 1.0000000 +Ge P + 2.9761215E-02 1.0000000 +END + +basis "As_ma-svp(p)" SPHERICAL +As S + 1.0014653E+05 0.0014258 + 1.5036862E+04 0.0109302 + 3.4212903E+03 0.0542942 + 9.6616966E+02 0.1897608 + 3.1487394E+02 0.3877520 + 1.0870824E+02 0.3040281 +As S + 2.0954239E+02 -0.1116209 + 2.5038221E+01 0.6469761 + 1.0390964E+01 0.4422361 +As S + 1.8555090E+01 -0.2299419 + 3.1281217E+00 0.7331911 + 1.3884885E+00 0.4553365 +As S + 2.4714362E-01 1.0000000 +As S + 9.1429429E-02 1.0000000 +As P + 1.3556444E+03 0.0089183 + 3.1999929E+02 0.0674548 + 1.0167734E+02 0.2675977 + 3.6886324E+01 0.5377684 + 1.3861116E+01 0.3599257 +As P + 7.4260667E+00 0.3403685 + 3.0316247E+00 0.5703015 + 1.2783078E+00 0.2660617 +As P + 3.7568503E-01 1.0000000 +As P + 1.1394805E-01 1.0000000 +As D + 8.4445515E+01 0.0245184 + 2.4190416E+01 0.1410745 + 8.4045015E+00 0.3687523 + 2.9808971E+00 0.4840956 +As D + 9.7909243E-01 1.0000000 +As D + 2.9300000E-01 1.0000000 +As S + 3.0476476E-02 1.0000000 +As P + 3.7982685E-02 1.0000000 +END + +basis "Se_ma-svp(p)" SPHERICAL +Se S + 1.0661220E+05 0.0014275 + 1.6007605E+04 0.0109435 + 3.6421700E+03 0.0543742 + 1.0285913E+03 0.1901809 + 3.3530299E+02 0.3891302 + 1.1580129E+02 0.3062021 +Se S + 2.2293325E+02 -0.1119881 + 2.6726258E+01 0.6475212 + 1.1124502E+01 0.4424198 +Se S + 1.9888520E+01 -0.2285723 + 3.3668474E+00 0.7359136 + 1.5249278E+00 0.4433020 +Se S + 2.9630038E-01 1.0000000 +Se S + 1.1009289E-01 1.0000000 +Se P + 1.4559068E+03 0.0088204 + 3.4375102E+02 0.0668759 + 1.0929555E+02 0.2664058 + 3.9707711E+01 0.5383493 + 1.4950185E+01 0.3630328 +Se P + 8.0208962E+00 0.3415381 + 3.2934650E+00 0.5725791 + 1.4058602E+00 0.2554981 +Se P + 4.5076123E-01 1.0000000 +Se P + 1.3353413E-01 1.0000000 +Se D + 9.4494024E+01 0.0234901 + 2.7188185E+01 0.1374774 + 9.5091567E+00 0.3664993 + 3.4170517E+00 0.4875099 +Se D + 1.1479590E+00 1.0000000 +Se D + 3.3800000E-01 1.0000000 +Se S + 3.6697630E-02 1.0000000 +Se P + 4.4511378E-02 1.0000000 +END + +basis "Br_ma-svp(p)" SPHERICAL +Br S + 1.1328639E+05 0.0014283 + 1.7009626E+04 0.0109504 + 3.8701843E+03 0.0544210 + 1.0930357E+03 0.1904791 + 3.5639722E+02 0.3902464 + 1.2312540E+02 0.3081443 +Br S + 2.3674084E+02 -0.1122807 + 2.8468661E+01 0.6477596 + 1.1883444E+01 0.4423558 +Br S + 2.1269633E+01 -0.2264258 + 3.6129227E+00 0.7382371 + 1.6626649E+00 0.4268387 +Br S + 3.4823793E-01 1.0000000 +Br S + 1.3019031E-01 1.0000000 +Br P + 1.5602802E+03 0.0087167 + 3.6847859E+02 0.0662436 + 1.1722979E+02 0.2649561 + 4.2648909E+01 0.5383916 + 1.6087225E+01 0.3657939 +Br P + 8.6352810E+00 0.3424879 + 3.5613666E+00 0.5750068 + 1.5292627E+00 0.2433039 +Br P + 5.3064295E-01 1.0000000 +Br P + 1.5702759E-01 1.0000000 +Br D + 1.0485519E+02 0.0226501 + 3.0281144E+01 0.1345548 + 1.0651394E+01 0.3647445 + 3.8699456E+00 0.4904459 +Br D + 1.3240877E+00 1.0000000 +Br D + 3.8900000E-01 1.0000000 +Br S + 4.3396771E-02 1.0000000 +Br P + 5.2342530E-02 1.0000000 +END + +basis "Kr_ma-svp(p)" SPHERICAL +Kr S + 1.2016565E+05 0.0014294 + 1.8042500E+04 0.0109596 + 4.1051800E+03 0.0544796 + 1.1594447E+03 0.1908124 + 3.7813810E+02 0.3914045 + 1.3067610E+02 0.3100735 +Kr S + 2.5096373E+02 -0.1125860 + 3.0265930E+01 0.6481632 + 1.2668111E+01 0.4424024 +Kr S + 2.2697940E+01 -0.2239196 + 3.8673017E+00 0.7406095 + 1.8013707E+00 0.4080366 +Kr S + 4.0308639E-01 1.0000000 +Kr S + 1.5170528E-01 1.0000000 +Kr P + 1.6685737E+03 0.0086215 + 3.9413863E+02 0.0656655 + 1.2546645E+02 0.2636658 + 4.5704993E+01 0.5386766 + 1.7270133E+01 0.3686517 +Kr P + 9.2699488E+00 0.3434619 + 3.8364618E+00 0.5778478 + 1.6467163E+00 0.2307562 +Kr P + 6.1479686E-01 1.0000000 +Kr P + 1.8319467E-01 1.0000000 +Kr D + 1.1555869E+02 0.0219455 + 3.3477986E+01 0.1321121 + 1.1834450E+01 0.3633331 + 4.3408255E+00 0.4930048 +Kr D + 1.5079273E+00 1.0000000 +Kr D + 4.4300000E-01 1.0000000 +Kr S + 5.0568426E-02 1.0000000 +Kr P + 6.1064891E-02 1.0000000 +END + +basis "Rb_ma-svp(p)" SPHERICAL +Rb S + 4.6687885E+00 0.2900853 + 2.9442428E+00 -0.6774009 + 5.8171263E-01 0.4571239 +Rb S + 4.5147934E-01 1.0000000 +Rb S + 2.1604924E-01 1.0000000 +Rb S + 3.2088817E-02 1.0000000 +Rb S + 1.3833878E-02 1.0000000 +Rb P + 5.5234179E+00 0.0512347 + 3.4120150E+00 -0.1733703 + 7.6899022E-01 0.4333968 + 3.3088072E-01 0.5535433 +Rb P + 1.3423268E-01 1.0000000 +Rb P + 2.0642680E-02 1.0000000 +Rb D + 2.2600000E-01 1.0000000 +Rb D + 2.7432281E-02 1.0000000 +Rb S + 4.6112927E-03 1.0000000 +Rb P + 6.8808932E-03 1.0000000 +END + +basis "Sr_ma-svp(p)" SPHERICAL +Sr S + 5.9276429E+00 0.1969877 + 3.0691275E+00 -0.6485221 + 7.0675488E-01 0.6206473 +Sr S + 3.3824024E-01 1.0000000 +Sr S + 6.1768869E-02 1.0000000 +Sr S + 2.5767593E-02 1.0000000 +Sr P + 2.4324720E+00 -0.3714506 + 1.6642340E+00 0.3785682 + 5.9455472E-01 0.5987449 + 2.6152622E-01 0.3531402 +Sr P + 1.0258814E-01 1.0000000 +Sr P + 3.3223404E-02 1.0000000 +Sr D + 3.6180810E+00 -0.0075010 + 9.9665600E-01 0.1080980 + 3.9073500E-01 0.2785400 + 1.2277000E-01 0.4773180 +Sr D + 3.6655000E-02 1.0000000 +Sr S + 8.5891977E-03 1.0000000 +Sr P + 1.1074468E-02 1.0000000 +END + +basis "Y_ma-svp(p)" SPHERICAL +Y S + 5.1329580E+00 -1.3864845 + 4.2401920E+00 1.9459581 + 1.2982800E+00 0.4418260 +Y S + 8.2904954E-01 1.0000000 +Y S + 3.4752759E-01 1.0000000 +Y S + 6.8418879E-02 1.0000000 +Y S + 2.7323993E-02 1.0000000 +Y P + 2.7279200E+00 -0.3724988 + 1.9790500E+00 0.3257207 + 7.9980887E-01 0.5009466 + 3.8409397E-01 0.4438593 +Y P + 1.6173582E-01 1.0000000 +Y P + 3.0000000E-02 1.0000000 +Y D + 3.9030833E+00 -0.0098210 + 1.1363234E+00 0.1918363 + 4.5617044E-01 0.4059779 + 1.7470951E-01 0.4386149 +Y D + 6.1978797E-02 1.0000000 +Y S + 9.1079976E-03 1.0000000 +Y P + 1.0000000E-02 1.0000000 +END + +basis "Zr_ma-svp(p)" SPHERICAL +Zr S + 5.8737890E+00 0.5425556 + 4.2872700E+00 -0.9524133 + 1.4641370E+00 -0.1370393 +Zr S + 8.3727682E-01 1.0000000 +Zr S + 3.6849807E-01 1.0000000 +Zr S + 7.7806859E-02 1.0000000 +Zr S + 3.0273088E-02 1.0000000 +Zr P + 2.8742240E+00 -0.4662409 + 2.1199010E+00 0.4588313 + 7.8845821E-01 0.5885391 + 3.6332580E-01 0.3582223 +Zr P + 1.4951762E-01 1.0000000 +Zr P + 3.0000000E-02 1.0000000 +Zr D + 4.2898624E+00 -0.0122129 + 1.3615557E+00 0.1969242 + 5.6937551E-01 0.4205783 + 2.2674949E-01 0.4275703 +Zr D + 8.3011032E-02 1.0000000 +Zr S + 1.0091029E-02 1.0000000 +Zr P + 1.0000000E-02 1.0000000 +END + +basis "Nb_ma-svp(p)" SPHERICAL +Nb S + 6.5663010E+00 -0.9491791 + 4.5864380E+00 1.5736373 + 3.7537700E+00 0.3638042 +Nb S + 8.4187717E-01 1.0000000 +Nb S + 3.8160666E-01 1.0000000 +Nb S + 8.5819911E-02 1.0000000 +Nb S + 3.2702330E-02 1.0000000 +Nb P + 3.0700630E+00 -0.5102512 + 2.2379640E+00 0.5357060 + 8.0801970E-01 0.6310222 + 3.5783343E-01 0.3020591 +Nb P + 1.3820085E-01 1.0000000 +Nb P + 3.6000000E-02 1.0000000 +Nb D + 4.6170976E+00 -0.0135745 + 1.5663438E+00 0.2037431 + 6.6952426E-01 0.4299745 + 2.7140947E-01 0.4179975 +Nb D + 1.0054427E-01 1.0000000 +Nb S + 1.0900777E-02 1.0000000 +Nb P + 1.2000000E-02 1.0000000 +END + +basis "Mo_ma-svp(p)" SPHERICAL +Mo S + 7.2033800E+00 -0.8931062 + 5.0522950E+00 1.6074096 + 2.9135330E+00 0.2780419 +Mo S + 9.7858219E-01 1.0000000 +Mo S + 4.4369154E-01 1.0000000 +Mo S + 9.2150091E-02 1.0000000 +Mo S + 3.4802247E-02 1.0000000 +Mo P + 3.1518660E+00 -0.7187304 + 2.4534820E+00 0.7644289 + 8.5030192E-01 0.6480859 + 3.6918237E-01 0.2679212 +Mo P + 1.3490627E-01 1.0000000 +Mo P + 3.8200000E-02 1.0000000 +Mo D + 5.0044445E+00 -0.0215874 + 1.7736823E+00 0.2095868 + 7.6950592E-01 0.4373088 + 3.1530879E-01 0.4112393 +Mo D + 1.1754374E-01 1.0000000 +Mo S + 1.1600749E-02 1.0000000 +Mo P + 1.2733333E-02 1.0000000 +END + +basis "Tc_ma-svp(p)" SPHERICAL +Tc S + 7.4344020E+00 -1.1436290 + 5.5513270E+00 1.8752001 + 3.0230860E+00 0.2395285 +Tc S + 1.0647444E+00 1.0000000 +Tc S + 4.8127808E-01 1.0000000 +Tc S + 9.8299017E-02 1.0000000 +Tc S + 3.6659978E-02 1.0000000 +Tc P + 3.4490050E+00 -0.7227751 + 2.6927370E+00 0.7645896 + 9.4427371E-01 0.6453323 + 4.1348149E-01 0.2719567 +Tc P + 1.5488152E-01 1.0000000 +Tc P + 4.0300000E-02 1.0000000 +Tc D + 5.0906269E+00 -0.0321764 + 2.0156179E+00 0.2128080 + 8.8113887E-01 0.4440331 + 3.6427095E-01 0.4079693 +Tc D + 1.3678402E-01 1.0000000 +Tc S + 1.2219993E-02 1.0000000 +Tc P + 1.3433333E-02 1.0000000 +END + +basis "Ru_ma-svp(p)" SPHERICAL +Ru S + 7.9365700E+00 -1.1772083 + 5.9842450E+00 1.6197060 + 4.8822200E+00 0.5106581 +Ru S + 1.1031002E+00 1.0000000 +Ru S + 4.9818875E-01 1.0000000 +Ru S + 1.0678711E-01 1.0000000 +Ru S + 3.9191776E-02 1.0000000 +Ru P + 3.7546090E+00 -0.7077787 + 2.9165710E+00 0.7495439 + 1.0322210E+00 0.6466061 + 4.5249554E-01 0.2702909 +Ru P + 1.6987042E-01 1.0000000 +Ru P + 4.3000000E-02 1.0000000 +Ru D + 5.7341847E+00 -0.0352661 + 2.2483686E+00 0.2180250 + 9.8376978E-01 0.4470957 + 4.0379446E-01 0.4037173 +Ru D + 1.4978618E-01 1.0000000 +Ru S + 1.3063925E-02 1.0000000 +Ru P + 1.4333333E-02 1.0000000 +END + +basis "Rh_ma-svp(p)" SPHERICAL +Rh S + 7.9177440E+00 1.4014042 + 6.8412070E+00 -1.7975073 + 2.9598400E+00 -0.1622575 +Rh S + 1.3166643E+00 1.0000000 +Rh S + 5.6907152E-01 1.0000000 +Rh S + 1.0059695E-01 1.0000000 +Rh S + 3.7071461E-02 1.0000000 +Rh P + 4.1360790E+00 -0.5518333 + 2.9462810E+00 0.6137053 + 1.0792432E+00 0.6400543 + 4.6611218E-01 0.2595805 +Rh P + 1.7453170E-01 1.0000000 +Rh P + 4.1000000E-02 1.0000000 +Rh D + 6.8847132E+00 -0.0159624 + 2.3837304E+00 0.2304756 + 1.0184384E+00 0.4407580 + 3.9957495E-01 0.3956766 +Rh D + 1.3951120E-01 1.0000000 +Rh S + 1.2357154E-02 1.0000000 +Rh P + 1.3666667E-02 1.0000000 +END + +basis "Pd_ma-svp(p)" SPHERICAL +Pd S + 8.4756400E+00 1.2392391 + 7.1657170E+00 -1.6563110 + 3.1821100E+00 -0.1317862 +Pd S + 1.3973644E+00 1.0000000 +Pd S + 6.0532956E-01 1.0000000 +Pd S + 1.0229514E-01 1.0000000 +Pd S + 3.7338973E-02 1.0000000 +Pd P + 4.2460970E+00 -0.8232410 + 3.3925940E+00 0.8708466 + 1.1975891E+00 0.6351223 + 5.2673751E-01 0.2722534 +Pd P + 2.0607094E-01 1.0000000 +Pd P + 3.7000000E-02 1.0000000 +Pd D + 7.3613291E+00 -0.0171999 + 2.6291037E+00 0.2331375 + 1.1292745E+00 0.4453639 + 4.4471660E-01 0.3929365 +Pd D + 1.5544894E-01 1.0000000 +Pd S + 1.2446324E-02 1.0000000 +Pd P + 1.2333333E-02 1.0000000 +END + +basis "Ag_ma-svp(p)" SPHERICAL +Ag S + 9.0884420E+00 -1.9808919 + 7.5407310E+00 2.7554513 + 2.7940050E+00 0.2271541 +Ag S + 1.4918136E+00 1.0000000 +Ag S + 6.3579159E-01 1.0000000 +Ag S + 1.0368414E-01 1.0000000 +Ag S + 3.7460004E-02 1.0000000 +Ag P + 4.4512400E+00 -0.9935210 + 3.6752630E+00 1.0500525 + 1.2610621E+00 0.6474753 + 5.4212477E-01 0.2562155 +Ag P + 2.0221617E-01 1.0000000 +Ag P + 4.1200000E-02 1.0000000 +Ag D + 7.7956672E+00 -0.0170429 + 2.8926510E+00 0.2344615 + 1.2474273E+00 0.4476588 + 4.9313818E-01 0.3906495 +Ag D + 1.7285033E-01 1.0000000 +Ag S + 1.2486668E-02 1.0000000 +Ag P + 1.3733333E-02 1.0000000 +END + +basis "Cd_ma-svp(p)" SPHERICAL +Cd S + 9.7270110E+00 -1.7930075 + 7.8375230E+00 2.6110319 + 5.0891940E+00 0.1074843 +Cd S + 1.4981738E+00 1.0000000 +Cd S + 6.7281383E-01 1.0000000 +Cd S + 1.3297425E-01 1.0000000 +Cd S + 4.6915090E-02 1.0000000 +Cd P + 4.7427160E+00 -1.0411923 + 3.9366550E+00 1.1003682 + 1.3569243E+00 0.6536664 + 5.8791570E-01 0.2463237 +Cd P + 2.1371240E-01 1.0000000 +Cd P + 5.1600000E-02 1.0000000 +Cd D + 7.8631041E+00 -0.0213762 + 3.2935059E+00 0.2259640 + 1.4503676E+00 0.4529440 + 5.9373317E-01 0.3921897 +Cd D + 2.1760142E-01 1.0000000 +Cd S + 1.5638363E-02 1.0000000 +Cd P + 1.7200000E-02 1.0000000 +END + +basis "In_ma-svp(p)" SPHERICAL +In S + 2.8352297E+02 0.0007013 + 2.3324282E+01 -0.0908874 + 1.6868027E+01 0.2809683 + 6.7866498E+00 -0.7069783 + 1.6782596E+00 0.9867164 + 7.8396870E-01 0.6256858 +In S + 1.8276655E+00 -0.3415164 + 8.3753493E-01 -0.5969672 +In S + 1.6643069E-01 1.0000000 +In S + 6.1143743E-02 1.0000000 +In P + 1.4699192E+01 0.0922480 + 8.8709038E+00 -0.3243703 + 1.1342906E+00 0.6116222 + 5.2667652E-01 0.1760964 +In P + 2.3284434E+00 1.0000000 +In P + 1.6859145E-01 1.0000000 +In P + 5.0070381E-02 1.0000000 +In D + 3.1378656E+01 0.0054007 + 1.8290046E+01 -0.0112086 + 3.2551895E+00 0.3038452 + 1.3874843E+00 0.5407811 + 5.4248963E-01 0.3823268 +In D + 1.8000000E-01 1.0000000 +In S + 2.0381248E-02 1.0000000 +In P + 1.6690127E-02 1.0000000 +END + +basis "Sn_ma-svp(p)" SPHERICAL +Sn S + 3.7595156E+02 0.0015225 + 2.3661818E+01 -0.1677607 + 1.9946281E+01 0.3398909 + 6.8240270E+00 -0.8444179 + 1.8771489E+00 0.9264695 + 8.2033199E-01 0.5309109 +Sn S + 1.0341550E+01 -0.0090331 + 1.3672524E+00 0.2298088 +Sn S + 1.8314844E-01 1.0000000 +Sn S + 6.9547226E-02 1.0000000 +Sn P + 2.1293598E+01 0.0371032 + 8.8171842E+00 -0.3235171 + 1.2347028E+00 0.8384676 + 5.7869143E-01 0.2329498 +Sn P + 2.5084050E+00 1.0000000 +Sn P + 2.1298578E-01 1.0000000 +Sn P + 6.7364585E-02 1.0000000 +Sn D + 3.9693023E+01 0.0039186 + 2.0852179E+01 -0.0068210 + 3.6907833E+00 0.2793842 + 1.5849405E+00 0.5260741 + 6.2772693E-01 0.3614947 +Sn D + 2.0500000E-01 1.0000000 +Sn S + 2.3182409E-02 1.0000000 +Sn P + 2.2454862E-02 1.0000000 +END + +basis "Sb_ma-svp(p)" SPHERICAL +Sb S + 3.7276139E+02 0.0015878 + 2.2689479E+01 -0.1502761 + 1.8391547E+01 0.3591581 + 7.6406271E+00 -0.7480509 + 1.9052000E+00 0.9201758 + 9.3007108E-01 0.4675408 +Sb S + 1.0584497E+01 -0.0148453 + 1.4680243E+00 0.3528949 +Sb S + 2.1621190E-01 1.0000000 +Sb S + 8.3546307E-02 1.0000000 +Sb P + 1.5926551E+01 0.1320695 + 1.0052739E+01 -0.4151115 + 1.2682184E+00 0.7419797 + 5.7196621E-01 0.1558077 +Sb P + 2.6190751E+00 1.0000000 +Sb P + 2.5183283E-01 1.0000000 +Sb P + 8.3389128E-02 1.0000000 +Sb D + 4.5485063E+01 0.0032556 + 1.8504060E+01 -0.0054953 + 3.9156032E+00 0.2798881 + 1.7142196E+00 0.5127338 + 6.9675478E-01 0.3328880 +Sb D + 2.3060000E-01 1.0000000 +Sb S + 2.7848769E-02 1.0000000 +Sb P + 2.7796376E-02 1.0000000 +END + +basis "Te_ma-svp(p)" SPHERICAL +Te S + 3.9647955E+02 0.0026308 + 2.1919773E+01 -0.1320352 + 1.8061271E+01 0.3620320 + 8.1403463E+00 -0.7559112 + 2.0705999E+00 0.7919293 + 9.7715185E-01 0.4055834 +Te S + 1.1263564E+01 -0.0152130 + 1.6122696E+00 0.3520214 +Te S + 2.5095402E-01 1.0000000 +Te S + 9.7478453E-02 1.0000000 +Te P + 1.7479502E+01 0.1151780 + 1.0433943E+01 -0.4120530 + 1.3623025E+00 0.7876058 + 5.9239616E-01 0.1528330 +Te P + 2.7961738E+00 1.0000000 +Te P + 2.9766401E-01 1.0000000 +Te P + 9.6151090E-02 1.0000000 +Te D + 5.0821836E+01 0.0033763 + 1.8884095E+01 -0.0035221 + 4.2527305E+00 0.2825422 + 1.8757557E+00 0.5203937 + 7.7069283E-01 0.3221354 +Te D + 2.5000000E-01 1.0000000 +Te S + 3.2492818E-02 1.0000000 +Te P + 3.2050363E-02 1.0000000 +END + +basis "I_ma-svp(p)" SPHERICAL +I S + 4.4590489E+02 0.0020037 + 2.3336842E+01 -0.1498940 + 1.9583446E+01 0.3643647 + 8.5112089E+00 -0.7553814 + 2.1996162E+00 0.8281636 + 1.0668970E+00 0.4216105 +I S + 1.1720548E+01 -0.0161602 + 1.7625986E+00 0.3527153 +I S + 2.8697476E-01 1.0000000 +I S + 1.1227610E-01 1.0000000 +I P + 2.0499027E+01 0.0771593 + 1.0558755E+01 -0.3837037 + 1.5015895E+00 0.8355417 + 6.4597173E-01 0.1678726 +I P + 3.0288657E+00 1.0000000 +I P + 3.4506592E-01 1.0000000 +I P + 1.1134514E-01 1.0000000 +I D + 5.1235355E+01 0.0040345 + 1.5616239E+01 -0.0050768 + 4.5266002E+00 0.2915107 + 2.0529809E+00 0.5114578 + 8.7640282E-01 0.3123203 +I D + 3.0900000E-01 1.0000000 +I S + 3.7425365E-02 1.0000000 +I P + 3.7115046E-02 1.0000000 +END + +basis "Xe_ma-svp(p)" SPHERICAL +Xe S + 6.4202482E+03 0.0002509 + 9.8354531E+02 0.0016252 + 2.1943881E+02 0.0046037 + 2.3012588E+01 -0.1469871 + 1.8048324E+01 0.5752487 +Xe S + 1.1752550E+01 0.6603842 + 6.2390917E+00 0.3847052 +Xe S + 2.6257211E+00 1.0000000 +Xe S + 1.2905043E+00 1.0000000 +Xe S + 3.6204185E-01 1.0000000 +Xe S + 1.4069888E-01 1.0000000 +Xe P + 1.9381433E+02 0.0009539 + 2.1725228E+01 0.0573934 + 9.8891606E+00 -0.2797427 +Xe P + 1.3960684E+01 -0.0509502 + 4.0928947E+00 0.3666921 + 2.2546815E+00 0.7261946 + 1.1546596E+00 0.3555587 +Xe P + 5.2321923E-01 1.0000000 +Xe P + 2.1945570E-01 1.0000000 +Xe P + 8.6158997E-02 1.0000000 +Xe D + 1.3560300E+02 0.0008187 + 3.8727063E+01 0.0060898 + 1.5377328E+01 -0.0092783 + 5.2602538E+00 0.2289079 + 2.6590627E+00 0.4443441 + 1.2938205E+00 0.3602948 +Xe D + 5.8050830E-01 1.0000000 +Xe D + 1.8000000E-01 1.0000000 +Xe F + 4.9652793E-01 1.0000000 +Xe F + 2.5000000E+00 1.0000000 +Xe S + 4.6899627E-02 1.0000000 +Xe P + 2.8719666E-02 1.0000000 +END + +basis "Cs_ma-svp(p)" SPHERICAL +Cs S + 5.8778113E+00 0.1285999 + 4.3631538E+00 -0.3463257 + 1.8048475E+00 0.6993064 +Cs S + 3.7485237E-01 1.0000000 +Cs S + 1.6384859E-01 1.0000000 +Cs S + 2.7230462E-02 1.0000000 +Cs S + 1.1991533E-02 1.0000000 +Cs P + 4.2751856E+00 0.0457231 + 1.9656663E+00 -0.2501996 + 4.7689195E-01 0.5566085 + 2.1529750E-01 0.5821855 +Cs P + 9.1450850E-02 1.0000000 +Cs P + 1.7592078E-02 1.0000000 +Cs D + 1.3300000E-01 1.0000000 +Cs D + 3.3216215E-02 1.0000000 +Cs S + 3.9971777E-03 1.0000000 +Cs P + 5.8640262E-03 1.0000000 +END + +basis "Ba_ma-svp(p)" SPHERICAL +Ba S + 2.3961900E+00 -5.9554767 + 2.2433050E+00 6.6805648 + 7.1740200E-01 -0.5705535 +Ba S + 2.7420074E-01 1.0000000 +Ba S + 4.0933264E-02 1.0000000 +Ba S + 1.8060156E-02 1.0000000 +Ba P + 2.9267420E+00 0.7981528 + 2.5207180E+00 -1.0707549 + 6.7578181E-01 0.3494078 + 3.1985845E-01 0.6504111 +Ba P + 1.3221792E-01 1.0000000 +Ba P + 3.3039565E-02 1.0000000 +Ba D + 9.6631500E-01 -0.9089380 + 8.9382800E-01 0.9472400 + 2.7319500E-01 0.3220570 + 1.0389100E-01 0.4732600 +Ba D + 3.5578000E-02 1.0000000 +Ba S + 6.0200521E-03 1.0000000 +Ba P + 1.1013188E-02 1.0000000 +END + +basis "La_ma-svp(p)" SPHERICAL +La S + 5.0873990E+00 -0.4417371 + 4.2709780E+00 0.8581249 +La S + 2.1823804E+00 1.0000000 +La S + 4.8954926E-01 1.0000000 +La S + 2.3292033E-01 1.0000000 +La S + 5.5595530E-02 1.0000000 +La S + 2.2795185E-02 1.0000000 +La P + 3.0251610E+00 -0.2858027 + 2.3820950E+00 0.5171836 + 6.7246658E-01 -0.4482312 + 3.2519427E-01 -0.5886484 +La P + 1.3635489E-01 1.0000000 +La P + 2.5100000E-02 1.0000000 +La D + 1.2667182E+00 -0.1744558 + 8.9049883E-01 0.2513724 + 3.2947291E-01 0.4460407 + 1.3398789E-01 0.4487828 +La D + 5.1275503E-02 1.0000000 +La S + 7.5983950E-03 1.0000000 +La P + 8.3666667E-03 1.0000000 +END + +basis "Ce_ma-svp(p)" SPHERICAL +Ce S + 6.6920681E+04 0.0000053 + 7.1424190E+03 0.0000629 + 1.1492279E+03 0.0004087 + 6.2604740E+02 0.0000805 + 1.3728130E+02 0.0035589 +Ce S + 3.6635533E+01 1.0000000 +Ce S + 2.5975592E+01 1.0000000 +Ce S + 1.1890000E+01 1.0000000 +Ce S + 3.0252142E+00 1.0000000 +Ce S + 1.5668772E+00 1.0000000 +Ce S + 5.9326815E-01 1.0000000 +Ce S + 2.6343106E-01 1.0000000 +Ce S + 4.9133748E-02 1.0000000 +Ce S + 2.0685546E-02 1.0000000 +Ce P + 3.2707562E+02 -0.0003349 + 1.0994564E+02 -0.0002626 + 2.1575916E+01 -0.0706709 + 1.3204880E+01 0.2480280 + 2.9004540E+00 -0.2583099 +Ce P + 6.4426597E+00 -0.1080925 + 3.7874569E+00 -0.2379997 + 1.8328215E+00 -0.1975399 +Ce P + 1.0537771E+00 1.0000000 +Ce P + 5.2732910E-01 1.0000000 +Ce P + 2.1315322E-01 1.0000000 +Ce P + 3.4898393E-02 1.0000000 +Ce D + 3.5143297E+02 0.0001541 + 1.1198286E+02 0.0007206 + 3.5871595E+01 0.0060156 + 1.3727132E+01 -0.0626603 + 7.4300190E+00 0.1802400 + 3.3622109E+00 0.4330748 +Ce D + 1.4312366E+00 1.0000000 +Ce D + 4.3709174E-01 1.0000000 +Ce D + 1.2735487E-01 1.0000000 +Ce F + 7.9378992E+01 0.0045767 + 2.8911397E+01 0.0334413 + 1.3740248E+01 0.0843183 + 6.2266296E+00 0.2105989 + 2.5207644E+00 0.3211819 +Ce F + 9.4811920E-01 1.0000000 +Ce F + 3.1387500E-01 1.0000000 +Ce S + 6.8951822E-03 1.0000000 +Ce P + 1.1632798E-02 1.0000000 +END + +basis "Pr_ma-svp(p)" SPHERICAL +Pr S + 6.6920681E+04 0.0000076 + 1.0906625E+04 0.0000516 + 2.6354147E+03 0.0002450 + 7.1390510E+02 0.0008772 + 1.4001390E+02 0.0041756 +Pr S + 3.8100154E+01 1.0000000 +Pr S + 2.7016551E+01 1.0000000 +Pr S + 1.2532872E+01 1.0000000 +Pr S + 3.1667950E+00 1.0000000 +Pr S + 1.6477546E+00 1.0000000 +Pr S + 6.1574974E-01 1.0000000 +Pr S + 2.7750298E-01 1.0000000 +Pr S + 5.2191416E-02 1.0000000 +Pr S + 2.1039700E-02 1.0000000 +Pr P + 3.3508596E+02 -0.0003968 + 1.0962390E+02 -0.0008848 + 2.2097167E+01 -0.0706034 + 1.3617750E+01 0.2474771 + 2.8337934E+00 -0.2577613 +Pr P + 6.4259834E+00 -0.1083397 + 4.0716446E+00 -0.2402734 + 1.8766169E+00 -0.1971794 +Pr P + 8.7659349E-01 1.0000000 +Pr P + 4.3730332E-01 1.0000000 +Pr P + 1.8792836E-01 1.0000000 +Pr P + 3.5682474E-02 1.0000000 +Pr D + 3.5429146E+02 0.0001930 + 1.0735616E+02 0.0009826 + 3.6668977E+01 0.0078354 + 1.4289045E+01 -0.0467815 + 7.3106670E+00 0.2022439 + 3.3824842E+00 0.4355224 +Pr D + 1.4547830E+00 1.0000000 +Pr D + 4.4101265E-01 1.0000000 +Pr D + 1.2674153E-01 1.0000000 +Pr F + 8.0308931E+01 0.0051085 + 2.9466394E+01 0.0405890 + 1.4273416E+01 0.0871823 + 6.9386164E+00 0.2085792 + 2.9117157E+00 0.3323529 +Pr F + 1.1227836E+00 1.0000000 +Pr F + 3.8494384E-01 1.0000000 +Pr S + 7.0132332E-03 1.0000000 +Pr P + 1.1894158E-02 1.0000000 +END + +basis "Nd_ma-svp(p)" SPHERICAL +Nd S + 6.7945590E+04 0.0000153 + 9.4044083E+03 0.0001267 + 2.0843177E+03 0.0006122 + 5.8698950E+02 0.0017739 + 1.4294060E+02 0.0053915 +Nd S + 3.9693624E+01 1.0000000 +Nd S + 2.8133555E+01 1.0000000 +Nd S + 1.3073870E+01 1.0000000 +Nd S + 3.3462733E+00 1.0000000 +Nd S + 1.7240490E+00 1.0000000 +Nd S + 6.4202941E-01 1.0000000 +Nd S + 2.8282445E-01 1.0000000 +Nd S + 5.1912354E-02 1.0000000 +Nd S + 2.1700000E-02 1.0000000 +Nd P + 3.3791791E+02 -0.0006868 + 1.0672631E+02 -0.0015787 + 2.2902022E+01 -0.0725415 + 1.4182627E+01 0.2473832 + 2.9833820E+00 -0.2591693 +Nd P + 6.6991805E+00 -0.1088082 + 4.1313898E+00 -0.2407576 + 1.9296522E+00 -0.1905322 +Nd P + 9.8289917E-01 1.0000000 +Nd P + 4.6725112E-01 1.0000000 +Nd P + 1.9101301E-01 1.0000000 +Nd P + 3.2216083E-02 1.0000000 +Nd D + 3.4997104E+02 0.0002533 + 1.0630916E+02 0.0019954 + 3.8084790E+01 0.0102640 + 1.5190267E+01 -0.0314794 + 7.3468425E+00 0.2239464 + 3.7457186E+00 0.4369505 +Nd D + 1.8206864E+00 1.0000000 +Nd D + 8.0467431E-01 1.0000000 +Nd D + 1.5580460E-01 1.0000000 +Nd F + 7.7665409E+01 0.0063308 + 2.9584871E+01 0.0431629 + 1.4306701E+01 0.0984138 + 6.7961132E+00 0.2216624 + 2.8312623E+00 0.3355812 +Nd F + 1.0716150E+00 1.0000000 +Nd F + 3.5287432E-01 1.0000000 +Nd S + 7.2333333E-03 1.0000000 +Nd P + 1.0738694E-02 1.0000000 +END + +basis "Pm_ma-svp(p)" SPHERICAL +Pm S + 6.9643016E+04 0.0000285 + 1.0512976E+04 0.0002191 + 2.3025578E+03 0.0011389 + 6.0432326E+02 0.0036893 + 1.5576230E+02 0.0077626 +Pm S + 4.3173805E+01 1.0000000 +Pm S + 2.7981875E+01 1.0000000 +Pm S + 1.3759168E+01 1.0000000 +Pm S + 3.4726212E+00 1.0000000 +Pm S + 1.7876810E+00 1.0000000 +Pm S + 6.6385933E-01 1.0000000 +Pm S + 2.9432287E-01 1.0000000 +Pm S + 5.3777377E-02 1.0000000 +Pm S + 2.2018457E-02 1.0000000 +Pm P + 3.3976458E+02 -0.0008553 + 1.0661583E+02 -0.0022085 + 2.3794945E+01 -0.0743833 + 1.4890098E+01 0.2449690 + 3.1414930E+00 -0.2635030 +Pm P + 6.8176926E+00 -0.1089019 + 4.2360891E+00 -0.2371851 + 1.8070701E+00 -0.1928219 +Pm P + 8.3763790E-01 1.0000000 +Pm P + 3.3437244E-01 1.0000000 +Pm P + 9.6665954E-02 1.0000000 +Pm P + 2.9345375E-02 1.0000000 +Pm D + 3.4078166E+02 0.0004009 + 1.0367954E+02 0.0026108 + 3.7212747E+01 0.0141681 + 1.6602822E+01 -0.0110245 + 7.1740013E+00 0.2428704 + 3.5481813E+00 0.4318290 +Pm D + 1.6031227E+00 1.0000000 +Pm D + 5.2788599E-01 1.0000000 +Pm D + 1.5181013E-01 1.0000000 +Pm F + 7.2470874E+01 0.0093295 + 2.9754673E+01 0.0480481 + 1.5159460E+01 0.1043472 + 7.3059159E+00 0.2337454 + 3.1235836E+00 0.3413428 +Pm F + 1.2296570E+00 1.0000000 +Pm F + 4.2651966E-01 1.0000000 +Pm S + 7.3394856E-03 1.0000000 +Pm P + 9.7817917E-03 1.0000000 +END + +basis "Sm_ma-svp(p)" SPHERICAL +Sm S + 7.0078184E+04 0.0000972 + 1.0598384E+04 0.0007304 + 2.4138660E+03 0.0035242 + 6.7774958E+02 0.0108737 + 2.0850730E+02 0.0178234 +Sm S + 3.9361835E+01 1.0000000 +Sm S + 2.8000118E+01 1.0000000 +Sm S + 1.4359901E+01 1.0000000 +Sm S + 3.6115081E+00 1.0000000 +Sm S + 1.8452437E+00 1.0000000 +Sm S + 6.8755399E-01 1.0000000 +Sm S + 3.0004688E-01 1.0000000 +Sm S + 5.3898523E-02 1.0000000 +Sm S + 2.2400000E-02 1.0000000 +Sm P + 3.6565286E+02 -0.0012197 + 1.0529774E+02 -0.0035909 + 2.4339551E+01 -0.0757311 + 1.5293514E+01 0.2447264 + 3.2101959E+00 -0.2598489 +Sm P + 7.1969927E+00 -0.1097764 + 4.3944609E+00 -0.2431141 + 1.8261131E+00 -0.1865260 +Sm P + 8.4185849E-01 1.0000000 +Sm P + 3.2255448E-01 1.0000000 +Sm P + 8.7960642E-02 1.0000000 +Sm P + 2.7281849E-02 1.0000000 +Sm D + 3.8842260E+02 0.0004326 + 1.1735866E+02 0.0034658 + 4.1345651E+01 0.0166329 + 2.0624529E+01 0.0059004 + 7.3511284E+00 0.2602042 + 3.8170409E+00 0.4319857 +Sm D + 1.8416227E+00 1.0000000 +Sm D + 7.8138452E-01 1.0000000 +Sm D + 1.5236207E-01 1.0000000 +Sm F + 7.4435310E+01 0.0102654 + 2.9270586E+01 0.0582667 + 1.4541852E+01 0.1150495 + 7.1263135E+00 0.2416133 + 3.0279047E+00 0.3453502 +Sm F + 1.1641117E+00 1.0000000 +Sm F + 3.8851335E-01 1.0000000 +Sm S + 7.4666668E-03 1.0000000 +Sm P + 9.0939497E-03 1.0000000 +END + +basis "Eu_ma-svp(p)" SPHERICAL +Eu S + 7.0059420E+04 0.0000992 + 1.0776235E+04 0.0007098 + 2.4824901E+03 0.0033691 + 7.0407506E+02 0.0102099 + 2.1679260E+02 0.0165931 +Eu S + 4.1471767E+01 1.0000000 +Eu S + 2.9498973E+01 1.0000000 +Eu S + 1.5057311E+01 1.0000000 +Eu S + 3.7727554E+00 1.0000000 +Eu S + 1.9221051E+00 1.0000000 +Eu S + 7.1313202E-01 1.0000000 +Eu S + 3.0957297E-01 1.0000000 +Eu S + 5.4890137E-02 1.0000000 +Eu S + 2.2706210E-02 1.0000000 +Eu P + 3.6381826E+02 -0.0018457 + 1.0532640E+02 -0.0055155 + 2.5605685E+01 -0.0758748 + 1.5746330E+01 0.2446952 + 3.3155465E+00 -0.2631027 +Eu P + 7.3890694E+00 -0.1098333 + 4.5696086E+00 -0.2431151 + 1.9405011E+00 -0.1861384 +Eu P + 9.0025203E-01 1.0000000 +Eu P + 3.4467925E-01 1.0000000 +Eu P + 9.9026562E-02 1.0000000 +Eu P + 2.7117030E-02 1.0000000 +Eu D + 3.8895843E+02 0.0004849 + 1.1825439E+02 0.0040595 + 4.4980830E+01 0.0160143 + 2.2794112E+01 0.0123934 + 7.7117340E+00 0.2704384 + 3.9281000E+00 0.4454216 +Eu D + 1.9018720E+00 1.0000000 +Eu D + 8.3079077E-01 1.0000000 +Eu D + 1.5011757E-01 1.0000000 +Eu F + 7.7583758E+01 0.0105530 + 3.0866597E+01 0.0588757 + 1.5180664E+01 0.1266200 + 7.2916026E+00 0.2533508 + 3.1127395E+00 0.3480084 +Eu F + 1.2059600E+00 1.0000000 +Eu F + 4.0570730E-01 1.0000000 +Eu S + 7.5687368E-03 1.0000000 +Eu P + 9.0390102E-03 1.0000000 +END + +basis "Gd_ma-svp(p)" SPHERICAL +Gd S + 7.0672989E+04 0.0001349 + 1.0580420E+04 0.0010050 + 2.4663123E+03 0.0046045 + 7.1368237E+02 0.0135782 + 2.2369591E+02 0.0209145 +Gd S + 4.2882441E+01 1.0000000 +Gd S + 3.0594961E+01 1.0000000 +Gd S + 1.5796293E+01 1.0000000 +Gd S + 3.9530123E+00 1.0000000 +Gd S + 2.0083477E+00 1.0000000 +Gd S + 7.4791440E-01 1.0000000 +Gd S + 3.2543426E-01 1.0000000 +Gd S + 5.8171880E-02 1.0000000 +Gd S + 2.3662469E-02 1.0000000 +Gd P + 3.6675975E+02 -0.0023558 + 9.9807078E+01 -0.0074173 + 2.5498862E+01 -0.0756042 + 1.5824827E+01 0.2445202 + 3.4693745E+00 -0.2640150 +Gd P + 8.2258168E+00 -0.1101658 + 4.7846927E+00 -0.2430998 + 2.0168766E+00 -0.1859311 +Gd P + 9.7079279E-01 1.0000000 +Gd P + 3.7486900E-01 1.0000000 +Gd P + 1.0441244E-01 1.0000000 +Gd P + 2.8325755E-02 1.0000000 +Gd D + 4.0572356E+02 0.0005872 + 1.2305345E+02 0.0051412 + 4.6085118E+01 0.0214490 + 2.0104383E+01 0.0295668 + 7.8258998E+00 0.2882396 + 3.9400714E+00 0.4497039 +Gd D + 1.8215864E+00 1.0000000 +Gd D + 5.9087479E-01 1.0000000 +Gd D + 1.6712976E-01 1.0000000 +Gd F + 8.3081389E+01 0.0107389 + 3.2747388E+01 0.0626684 + 1.6030307E+01 0.1376755 + 7.5799788E+00 0.2707061 + 3.2777593E+00 0.3442174 +Gd F + 1.3242581E+00 1.0000000 +Gd F + 4.6934193E-01 1.0000000 +Gd S + 7.8874898E-03 1.0000000 +Gd P + 9.4419185E-03 1.0000000 +END + +basis "Tb_ma-svp(p)" SPHERICAL +Tb S + 7.2673311E+04 0.0001457 + 1.0989650E+04 0.0011001 + 2.5210984E+03 0.0050318 + 7.2809478E+02 0.0148048 + 2.2699792E+02 0.0220068 +Tb S + 4.5989672E+01 1.0000000 +Tb S + 3.0473312E+01 1.0000000 +Tb S + 1.5779661E+01 1.0000000 +Tb S + 4.0279316E+00 1.0000000 +Tb S + 2.0672799E+00 1.0000000 +Tb S + 7.4668604E-01 1.0000000 +Tb S + 3.2664476E-01 1.0000000 +Tb S + 5.6909504E-02 1.0000000 +Tb S + 2.3027801E-02 1.0000000 +Tb P + 3.5714643E+02 -0.0030682 + 9.4399797E+01 -0.0093026 + 2.6370816E+01 -0.0758773 + 1.6578452E+01 0.2445074 + 3.7299581E+00 -0.2642570 +Tb P + 8.9783668E+00 -0.1120075 + 5.0058388E+00 -0.2421656 + 2.0767557E+00 -0.1856154 +Tb P + 1.0220961E+00 1.0000000 +Tb P + 3.8451204E-01 1.0000000 +Tb P + 9.3403626E-02 1.0000000 +Tb P + 2.9116324E-02 1.0000000 +Tb D + 4.1038724E+02 0.0007676 + 1.2450625E+02 0.0066619 + 4.6060724E+01 0.0279680 + 1.9254887E+01 0.0503482 + 7.7611677E+00 0.3015948 + 3.8319968E+00 0.4482134 +Tb D + 1.7333840E+00 1.0000000 +Tb D + 5.5146365E-01 1.0000000 +Tb D + 1.5354959E-01 1.0000000 +Tb F + 8.9372384E+01 0.0105480 + 3.4757223E+01 0.0659206 + 1.6680730E+01 0.1494311 + 7.8085812E+00 0.2813048 + 3.3636965E+00 0.3501310 +Tb F + 1.3483161E+00 1.0000000 +Tb F + 4.7311576E-01 1.0000000 +Tb S + 7.6759336E-03 1.0000000 +Tb P + 9.7054413E-03 1.0000000 +END + +basis "Dy_ma-svp(p)" SPHERICAL +Dy S + 7.8529948E+04 0.0001381 + 1.1854699E+04 0.0010361 + 2.7179950E+03 0.0048455 + 7.7814268E+02 0.0143837 + 2.4208688E+02 0.0216052 +Dy S + 4.8350674E+01 1.0000000 +Dy S + 3.1843931E+01 1.0000000 +Dy S + 1.6873742E+01 1.0000000 +Dy S + 4.2046140E+00 1.0000000 +Dy S + 2.1291156E+00 1.0000000 +Dy S + 7.8388754E-01 1.0000000 +Dy S + 3.4245229E-01 1.0000000 +Dy S + 5.9190583E-02 1.0000000 +Dy S + 2.3700815E-02 1.0000000 +Dy P + 3.7696797E+02 -0.0037871 + 9.8858656E+01 -0.0118771 + 2.6884229E+01 -0.0713627 + 1.6404089E+01 0.2413809 + 3.8008755E+00 -0.2687667 +Dy P + 1.1010202E+01 -0.1178421 + 5.4423046E+00 -0.2442521 + 2.0660770E+00 -0.1782731 +Dy P + 1.1129095E+00 1.0000000 +Dy P + 4.2234513E-01 1.0000000 +Dy P + 1.2007617E-01 1.0000000 +Dy P + 3.2387495E-02 1.0000000 +Dy D + 4.0890774E+02 0.0009799 + 1.2519030E+02 0.0073348 + 4.6688028E+01 0.0328790 + 1.8759769E+01 0.0634004 + 7.7821827E+00 0.3104575 + 3.7424994E+00 0.4433492 +Dy D + 1.6344044E+00 1.0000000 +Dy D + 4.8583613E-01 1.0000000 +Dy D + 1.3345802E-01 1.0000000 +Dy F + 8.6149633E+01 0.0132784 + 3.4717048E+01 0.0713851 + 1.6899122E+01 0.1581172 + 7.9036466E+00 0.2891260 + 3.4136465E+00 0.3496438 +Dy F + 1.3694069E+00 1.0000000 +Dy F + 4.7978951E-01 1.0000000 +Dy S + 7.9002718E-03 1.0000000 +Dy P + 1.0795832E-02 1.0000000 +END + +basis "Ho_ma-svp(p)" SPHERICAL +Ho S + 8.6373972E+04 0.0000790 + 1.3014200E+04 0.0005904 + 2.9742417E+03 0.0028044 + 8.4150102E+02 0.0083654 + 2.5812230E+02 0.0134175 +Ho S + 4.9797436E+01 1.0000000 +Ho S + 3.5619129E+01 1.0000000 +Ho S + 1.8132832E+01 1.0000000 +Ho S + 4.4388465E+00 1.0000000 +Ho S + 2.2178997E+00 1.0000000 +Ho S + 8.2910713E-01 1.0000000 +Ho S + 3.5754270E-01 1.0000000 +Ho S + 6.0448304E-02 1.0000000 +Ho S + 2.4325814E-02 1.0000000 +Ho P + 3.7506119E+02 -0.0046796 + 9.9913165E+01 -0.0141957 + 2.7864912E+01 -0.0676564 + 1.6549345E+01 0.2390912 + 3.9370382E+00 -0.2841918 +Ho P + 1.1888030E+01 -0.1290364 + 5.8162113E+00 -0.2287348 + 2.1380312E+00 -0.1772387 +Ho P + 1.5218673E+00 1.0000000 +Ho P + 6.2990396E-01 1.0000000 +Ho P + 2.4707353E-01 1.0000000 +Ho P + 3.8623979E-02 1.0000000 +Ho D + 4.5417722E+02 0.0010111 + 1.3809620E+02 0.0083338 + 5.2230008E+01 0.0356182 + 2.1837838E+01 0.0768201 + 8.5371238E+00 0.2922637 + 4.1763492E+00 0.4571680 +Ho D + 1.8539028E+00 1.0000000 +Ho D + 5.5365842E-01 1.0000000 +Ho D + 1.5020741E-01 1.0000000 +Ho F + 1.0824993E+02 0.0085765 + 4.0685433E+01 0.0629880 + 1.8662281E+01 0.1636569 + 8.3486301E+00 0.2958247 + 3.5665364E+00 0.3436942 +Ho F + 1.4413881E+00 1.0000000 +Ho F + 5.0707137E-01 1.0000000 +Ho S + 8.1086045E-03 1.0000000 +Ho P + 1.2874660E-02 1.0000000 +END + +basis "Er_ma-svp(p)" SPHERICAL +Er S + 8.9905088E+04 0.0000628 + 1.3532874E+04 0.0004766 + 3.0873042E+03 0.0022605 + 8.7091988E+02 0.0067086 + 2.6342620E+02 0.0108793 +Er S + 5.2500714E+01 1.0000000 +Er S + 3.7581382E+01 1.0000000 +Er S + 1.8912972E+01 1.0000000 +Er S + 4.6239214E+00 1.0000000 +Er S + 2.3041931E+00 1.0000000 +Er S + 8.5863413E-01 1.0000000 +Er S + 3.7110263E-01 1.0000000 +Er S + 6.1662491E-02 1.0000000 +Er S + 2.4584445E-02 1.0000000 +Er P + 4.1460237E+02 -0.0048622 + 1.0884330E+02 -0.0159546 + 3.1617030E+01 -0.0562626 + 1.6756354E+01 0.2340598 + 4.3246812E+00 -0.3082137 +Er P + 1.2016230E+01 -0.1460590 + 6.0054176E+00 -0.2136160 + 2.4556283E+00 -0.1772469 +Er P + 1.6586351E+00 1.0000000 +Er P + 6.8003410E-01 1.0000000 +Er P + 2.7167236E-01 1.0000000 +Er P + 6.8570273E-02 1.0000000 +Er P + 2.6118405E-02 1.0000000 +Er D + 4.4245729E+02 0.0014479 + 1.3420247E+02 0.0115477 + 5.1740820E+01 0.0468473 + 2.1674728E+01 0.1040830 + 8.6565948E+00 0.2884340 + 4.2019653E+00 0.4498330 +Er D + 1.8425606E+00 1.0000000 +Er D + 5.3932759E-01 1.0000000 +Er D + 1.4463367E-01 1.0000000 +Er F + 9.7460421E+01 0.0114576 + 3.7497555E+01 0.0721561 + 1.8142214E+01 0.1659653 + 8.6138852E+00 0.2906270 + 3.7452822E+00 0.3524109 +Er F + 1.4954025E+00 1.0000000 +Er F + 5.2001168E-01 1.0000000 +Er S + 8.1948151E-03 1.0000000 +Er P + 8.7061351E-03 1.0000000 +END + +basis "Tm_ma-svp(p)" SPHERICAL +Tm S + 9.1965759E+04 0.0000554 + 1.3821594E+04 0.0004277 + 3.1437522E+03 0.0020204 + 8.8260128E+02 0.0059395 + 2.6184789E+02 0.0096767 +Tm S + 5.5446251E+01 1.0000000 +Tm S + 3.9701307E+01 1.0000000 +Tm S + 1.9614500E+01 1.0000000 +Tm S + 4.8055266E+00 1.0000000 +Tm S + 2.3958622E+00 1.0000000 +Tm S + 8.8600033E-01 1.0000000 +Tm S + 3.8296646E-01 1.0000000 +Tm S + 6.3324394E-02 1.0000000 +Tm S + 2.4839453E-02 1.0000000 +Tm P + 4.4774035E+02 -0.0056083 + 1.2661598E+02 -0.0157407 + 4.2846030E+01 -0.0356932 + 1.4620144E+01 0.2370723 + 5.3826925E+00 -0.3060657 +Tm P + 1.1997380E+01 -0.1526048 + 9.6939489E+00 -0.2049454 + 2.0511563E+00 -0.1927719 +Tm P + 3.5246020E+00 1.0000000 +Tm P + 1.0748213E+00 1.0000000 +Tm P + 3.9017416E-01 1.0000000 +Tm P + 8.6765808E-02 1.0000000 +Tm P + 2.8346700E-02 1.0000000 +Tm D + 4.6365232E+02 0.0015382 + 1.4085623E+02 0.0124313 + 5.3717360E+01 0.0510983 + 2.2468684E+01 0.1127925 + 8.9380983E+00 0.2945210 + 4.3437773E+00 0.4466711 +Tm D + 1.9183720E+00 1.0000000 +Tm D + 5.4418575E-01 1.0000000 +Tm D + 1.4117025E-01 1.0000000 +Tm F + 9.6827799E+01 0.0127578 + 4.0949653E+01 0.0630029 + 1.9695397E+01 0.1758684 + 8.7315557E+00 0.3096751 + 3.6689468E+00 0.3508535 +Tm F + 1.4459430E+00 1.0000000 +Tm F + 5.0245035E-01 1.0000000 +Tm S + 8.2798177E-03 1.0000000 +Tm P + 9.4488999E-03 1.0000000 +END + +basis "Yb_ma-svp(p)" SPHERICAL +Yb S + 9.1989726E+04 0.0000522 + 1.3799297E+04 0.0003676 + 3.0960050E+03 0.0018368 + 8.6911012E+02 0.0050840 + 2.5089341E+02 0.0088606 +Yb S + 5.8413770E+01 1.0000000 +Yb S + 4.1782847E+01 1.0000000 +Yb S + 2.0259772E+01 1.0000000 +Yb S + 4.9937685E+00 1.0000000 +Yb S + 2.4825730E+00 1.0000000 +Yb S + 9.1759460E-01 1.0000000 +Yb S + 3.8551515E-01 1.0000000 +Yb S + 6.1370083E-02 1.0000000 +Yb S + 2.4997100E-02 1.0000000 +Yb P + 4.1686701E+02 -0.0162685 + 9.6481418E+01 -0.0581622 + 4.0013960E+01 -0.0425016 + 1.5610361E+01 0.2391217 + 6.0887652E+00 -0.3058229 +Yb P + 8.3561524E+00 -0.1700142 + 7.2255442E+00 -0.2029775 + 1.9208085E+00 -0.1928904 +Yb P + 3.7770765E+00 1.0000000 +Yb P + 1.0545932E+00 1.0000000 +Yb P + 3.7562762E-01 1.0000000 +Yb P + 7.9149271E-02 1.0000000 +Yb P + 2.5355671E-02 1.0000000 +Yb D + 3.8896483E+02 0.0025515 + 1.3749130E+02 0.0145286 + 5.5792346E+01 0.0609916 + 2.2571827E+01 0.1441248 + 9.0035643E+00 0.2872118 + 4.2976890E+00 0.4454542 +Yb D + 1.8355581E+00 1.0000000 +Yb D + 5.1822930E-01 1.0000000 +Yb D + 1.5172123E-01 1.0000000 +Yb F + 1.0601035E+02 0.0099659 + 3.9247515E+01 0.0730229 + 1.7204384E+01 0.1972175 + 7.3139368E+00 0.3063872 + 2.9896508E+00 0.3038507 +Yb F + 1.1471116E+00 1.0000000 +Yb F + 3.8042268E-01 1.0000000 +Yb S + 8.3323666E-03 1.0000000 +Yb P + 8.4518903E-03 1.0000000 +END + +basis "Lu_ma-svp(p)" SPHERICAL +Lu S + 9.5170171E+04 0.0000220 + 1.5488460E+04 0.0001458 + 3.7762466E+03 0.0006520 + 1.0790522E+03 0.0020387 + 2.6895401E+02 0.0051271 +Lu S + 6.3480151E+01 1.0000000 +Lu S + 4.5178237E+01 1.0000000 +Lu S + 2.1463101E+01 1.0000000 +Lu S + 5.3501285E+00 1.0000000 +Lu S + 2.6784324E+00 1.0000000 +Lu S + 1.0286996E+00 1.0000000 +Lu S + 4.4065582E-01 1.0000000 +Lu S + 7.9102478E-02 1.0000000 +Lu S + 3.1295760E-02 1.0000000 +Lu P + 4.8941245E+02 -0.0059173 + 1.3395374E+02 -0.0173745 + 4.5499231E+01 -0.0354363 + 1.5561272E+01 0.2370267 + 5.8487825E+00 -0.3071598 +Lu P + 1.2304491E+01 -0.1533530 + 1.1051197E+01 -0.2041124 + 2.0069549E+00 -0.1927422 +Lu P + 3.7750600E+00 1.0000000 +Lu P + 1.1351251E+00 1.0000000 +Lu P + 4.0414349E-01 1.0000000 +Lu P + 8.1876438E-02 1.0000000 +Lu P + 2.9091072E-02 1.0000000 +Lu D + 4.8798257E+02 0.0022004 + 1.4693407E+02 0.0179615 + 5.5761580E+01 0.0741336 + 2.2898742E+01 0.1615892 + 9.1045788E+00 0.3081688 + 4.1457846E+00 0.4486015 +Lu D + 1.7383364E+00 1.0000000 +Lu D + 4.7338644E-01 1.0000000 +Lu D + 1.2126581E-01 1.0000000 +Lu F + 1.1027466E+02 0.0104731 + 4.1223249E+01 0.0750055 + 1.7728967E+01 0.2026200 + 7.4262393E+00 0.3060133 + 3.0434595E+00 0.2934909 +Lu F + 1.1752463E+00 1.0000000 +Lu F + 3.8920483E-01 1.0000000 +Lu S + 1.0431920E-02 1.0000000 +Lu P + 9.6970239E-03 1.0000000 +END + +basis "Hf_ma-svp(p)" SPHERICAL +Hf S + 1.4592485E+01 -0.8019630 + 1.1547491E+01 1.5261603 +Hf S + 4.9112974E+00 1.0000000 +Hf S + 7.9665469E-01 1.0000000 +Hf S + 3.4234073E-01 1.0000000 +Hf S + 9.8109198E-02 1.0000000 +Hf S + 3.6190984E-02 1.0000000 +Hf P + 6.7265310E+00 0.6507621 + 5.9599790E+00 -0.8371351 + 1.0921117E+00 0.5057051 + 4.9702823E-01 0.5196539 +Hf P + 2.0258974E-01 1.0000000 +Hf P + 3.3600000E-02 1.0000000 +Hf D + 3.9820623E+00 -0.0424460 + 1.3077988E+00 0.1840923 + 5.3272310E-01 0.4148442 + 2.0564954E-01 0.4422430 +Hf D + 7.3099859E-02 1.0000000 +Hf S + 1.2063661E-02 1.0000000 +Hf P + 1.1200000E-02 1.0000000 +END + +basis "Ta_ma-svp(p)" SPHERICAL +Ta S + 1.4400000E+01 0.9934330 + 1.2000000E+01 -1.6510078 +Ta S + 5.0701477E+00 1.0000000 +Ta S + 8.6033356E-01 1.0000000 +Ta S + 3.7158939E-01 1.0000000 +Ta S + 1.0745336E-01 1.0000000 +Ta S + 3.9142777E-02 1.0000000 +Ta P + 7.4188720E+00 0.2697970 + 5.6984100E+00 -0.4696887 + 1.1777212E+00 0.5090510 + 5.4478534E-01 0.5229816 +Ta P + 2.2309270E-01 1.0000000 +Ta P + 4.3100000E-02 1.0000000 +Ta D + 3.9738796E+00 -0.0527993 + 1.4528885E+00 0.1855832 + 6.1042909E-01 0.4295907 + 2.4216277E-01 0.4349723 +Ta D + 8.7909318E-02 1.0000000 +Ta S + 1.3047592E-02 1.0000000 +Ta P + 1.4366667E-02 1.0000000 +END + +basis "W_ma-svp(p)" SPHERICAL +W S + 1.5000000E+01 -0.5331551 + 1.2000000E+01 1.0014142 +W S + 5.2610968E+00 1.0000000 +W S + 9.2785370E-01 1.0000000 +W S + 4.0334458E-01 1.0000000 +W S + 1.1585977E-01 1.0000000 +W S + 4.1800474E-02 1.0000000 +W P + 7.2496570E+00 0.4585727 + 6.0848760E+00 -0.6672069 + 1.2523778E+00 0.5209035 + 5.8569209E-01 0.5188569 +W P + 2.4106964E-01 1.0000000 +W P + 4.0300000E-02 1.0000000 +W D + 4.0131231E+00 -0.0634165 + 1.6237452E+00 0.1845273 + 6.9187452E-01 0.4412168 + 2.7865835E-01 0.4315841 +W D + 1.0225296E-01 1.0000000 +W S + 1.3933491E-02 1.0000000 +W P + 1.3433333E-02 1.0000000 +END + +basis "Re_ma-svp(p)" SPHERICAL +Re S + 1.4781862E+01 -1.1395194 + 1.2324075E+01 1.9371421 +Re S + 5.5098597E+00 1.0000000 +Re S + 9.8874105E-01 1.0000000 +Re S + 4.2833312E-01 1.0000000 +Re S + 1.2296805E-01 1.0000000 +Re S + 4.3949852E-02 1.0000000 +Re P + 7.4040050E+00 0.5451094 + 6.3502060E+00 -0.7609606 + 1.3311713E+00 0.5325228 + 6.2659601E-01 0.5148305 +Re P + 2.5922719E-01 1.0000000 +Re P + 4.8300000E-02 1.0000000 +Re D + 4.0616275E+00 -0.0766673 + 1.8487943E+00 0.1806750 + 7.8702048E-01 0.4516077 + 3.2069843E-01 0.4326124 +Re D + 1.1892743E-01 1.0000000 +Re S + 1.4649951E-02 1.0000000 +Re P + 1.6100000E-02 1.0000000 +END + +basis "Os_ma-svp(p)" SPHERICAL +Os S + 1.5286736E+01 -1.0647114 + 1.2700638E+01 1.8433193 +Os S + 5.7094833E+00 1.0000000 +Os S + 1.0689229E+00 1.0000000 +Os S + 4.6783544E-01 1.0000000 +Os S + 1.3253457E-01 1.0000000 +Os S + 4.7101983E-02 1.0000000 +Os P + 7.9362790E+00 0.3389937 + 6.3036410E+00 -0.5637944 + 1.4351580E+00 0.5236004 + 6.8442750E-01 0.5244534 +Os P + 2.8347395E-01 1.0000000 +Os P + 5.8100000E-02 1.0000000 +Os D + 3.5808150E+00 -0.4277393 + 3.1961650E+00 0.4450140 + 1.0550226E+00 0.4368946 + 4.1588407E-01 0.4822061 +Os D + 1.4653508E-01 1.0000000 +Os S + 1.5700661E-02 1.0000000 +Os P + 1.9366667E-02 1.0000000 +END + +basis "Ir_ma-svp(p)" SPHERICAL +Ir S + 1.5293709E+01 -1.6731900 + 1.3573682E+01 2.3934379 +Ir S + 5.8213437E+00 1.0000000 +Ir S + 1.1520364E+00 1.0000000 +Ir S + 5.1104895E-01 1.0000000 +Ir S + 1.4084044E-01 1.0000000 +Ir S + 4.9828673E-02 1.0000000 +Ir P + 8.6697960E+00 0.2146919 + 6.2456140E+00 -0.4486307 + 1.5657036E+00 0.5065339 + 7.5577413E-01 0.5405227 +Ir P + 3.1306011E-01 1.0000000 +Ir P + 5.4800000E-02 1.0000000 +Ir D + 3.6994850E+00 -0.5484016 + 3.3617430E+00 0.5683543 + 1.1177054E+00 0.4430438 + 4.4322535E-01 0.4707839 +Ir D + 1.5641305E-01 1.0000000 +Ir S + 1.6609558E-02 1.0000000 +Ir P + 1.8266667E-02 1.0000000 +END + +basis "Pt_ma-svp(p)" SPHERICAL +Pt S + 1.6559563E+01 -0.5380880 + 1.3892440E+01 0.9140216 +Pt S + 5.8531045E+00 1.0000000 +Pt S + 1.2498641E+00 1.0000000 +Pt S + 5.5606439E-01 1.0000000 +Pt S + 1.3793094E-01 1.0000000 +Pt S + 4.8989034E-02 1.0000000 +Pt P + 8.1000000E+00 0.7295561 + 7.2000000E+00 -0.9544181 + 1.5588403E+00 0.5714049 + 7.3230402E-01 0.4950823 +Pt P + 3.0270485E-01 1.0000000 +Pt P + 5.0000000E-02 1.0000000 +Pt D + 4.6299537E+00 -0.0877745 + 2.1980241E+00 0.2115836 + 9.3629991E-01 0.4653386 + 3.7160028E-01 0.4112917 +Pt D + 1.3155929E-01 1.0000000 +Pt S + 1.6329678E-02 1.0000000 +Pt P + 1.6666667E-02 1.0000000 +END + +basis "Au_ma-svp(p)" SPHERICAL +Au S + 2.0115299E+01 -0.1591072 + 1.2193477E+01 0.7910553 +Au S + 6.0735294E+00 1.0000000 +Au S + 1.3174452E+00 1.0000000 +Au S + 5.8596768E-01 1.0000000 +Au S + 1.3875427E-01 1.0000000 +Au S + 4.8876986E-02 1.0000000 +Au P + 8.6096650E+00 0.5005302 + 7.3353260E+00 -0.7268158 + 1.6575296E+00 0.5731551 + 7.8159310E-01 0.4957907 +Au P + 3.2384841E-01 1.0000000 +Au P + 5.4000000E-02 1.0000000 +Au D + 4.1439490E+00 -0.3709957 + 3.5682570E+00 0.4019723 + 1.2345757E+00 0.4600199 + 4.8190232E-01 0.4615213 +Au D + 1.6490637E-01 1.0000000 +Au S + 1.6292329E-02 1.0000000 +Au P + 1.8000000E-02 1.0000000 +END + +basis "Hg_ma-svp(p)" SPHERICAL +Hg S + 2.6842049E+01 -0.0268451 + 1.0320909E+01 0.8177128 +Hg S + 6.3656242E+00 1.0000000 +Hg S + 1.3898932E+00 1.0000000 +Hg S + 6.3706743E-01 1.0000000 +Hg S + 1.6047725E-01 1.0000000 +Hg S + 5.6410423E-02 1.0000000 +Hg P + 9.7729900E+00 0.2121094 + 7.1690950E+00 -0.4402634 + 1.7559568E+00 0.5840631 + 8.3145670E-01 0.4935975 +Hg P + 3.4494918E-01 1.0000000 +Hg P + 7.0000000E-02 1.0000000 +Hg D + 4.2800000E+00 -0.3203341 + 3.4800000E+00 0.3774847 + 1.2535870E+00 0.4834228 + 5.0841367E-01 0.4349352 +Hg D + 1.8501599E-01 1.0000000 +Hg S + 1.8803474E-02 1.0000000 +Hg P + 2.3333333E-02 1.0000000 +END + +basis "Tl_ma-svp(p)" SPHERICAL +Tl S + 4.5356925E+01 0.0050938 + 2.0278843E+01 -0.1480570 + 1.4420612E+01 0.3676845 + 6.2161910E+00 -0.6682039 + 1.5002511E+00 0.9623281 + 7.6330879E-01 0.3317600 +Tl S + 7.8193195E+00 -0.0188286 + 1.3176904E+00 0.3209343 +Tl S + 1.7643545E-01 1.0000000 +Tl S + 6.5296835E-02 1.0000000 +Tl P + 9.0323058E+00 0.2273884 + 7.5356420E+00 -0.3511798 + 1.0521422E+00 0.2569009 + 5.0303933E-01 0.0845499 +Tl P + 2.0067661E+00 1.0000000 +Tl P + 1.6675605E-01 1.0000000 +Tl P + 4.8596401E-02 1.0000000 +Tl D + 9.4421941E+00 0.0582508 + 7.4410003E+00 -0.1178920 + 1.9831618E+00 0.3423206 + 9.1671749E-01 0.4755728 + 3.9647208E-01 0.3052803 +Tl D + 1.5500000E-01 1.0000000 +Tl S + 2.1765612E-02 1.0000000 +Tl P + 1.6198800E-02 1.0000000 +END + +basis "Pb_ma-svp(p)" SPHERICAL +Pb S + 5.5727520E+01 0.0029681 + 2.0302913E+01 -0.1435263 + 1.4558629E+01 0.3755419 + 6.5370531E+00 -0.6725310 + 1.5933901E+00 0.9588753 + 8.3051420E-01 0.3259363 +Pb S + 8.0719474E+00 -0.0204121 + 1.4165737E+00 0.3286583 +Pb S + 2.0418933E-01 1.0000000 +Pb S + 7.7159008E-02 1.0000000 +Pb P + 9.5531412E+00 0.2054294 + 7.5327685E+00 -0.3640759 + 1.1185540E+00 0.3221748 + 5.3739855E-01 0.0966777 +Pb P + 2.1359870E+00 1.0000000 +Pb P + 2.0027495E-01 1.0000000 +Pb P + 6.3408012E-02 1.0000000 +Pb D + 1.3494506E+01 0.0115710 + 7.0609770E+00 -0.0667466 + 2.1581835E+00 0.3397876 + 1.0148541E+00 0.4852304 + 4.4632673E-01 0.2968292 +Pb D + 1.7500000E-01 1.0000000 +Pb S + 2.5719669E-02 1.0000000 +Pb P + 2.1136004E-02 1.0000000 +END + +basis "Bi_ma-svp(p)" SPHERICAL +Bi S + 1.7519632E+02 0.0008028 + 1.9820148E+01 -0.1462446 + 1.4960110E+01 0.3743572 + 6.7065786E+00 -0.6847602 + 1.7391968E+00 0.9096732 + 9.4504731E-01 0.3869580 +Bi S + 8.4636833E+00 -0.0200372 + 1.5317839E+00 0.3105441 +Bi S + 2.3405392E-01 1.0000000 +Bi S + 9.0268815E-02 1.0000000 +Bi P + 1.0672046E+01 0.1439126 + 7.1992186E+00 -0.3799461 + 1.5359698E+00 0.5326803 + 7.2201276E-01 0.2303770 +Bi P + 2.8508662E+00 1.0000000 +Bi P + 2.3769419E-01 1.0000000 +Bi P + 7.8768140E-02 1.0000000 +Bi D + 1.5834274E+01 0.0085063 + 7.0956896E+00 -0.0659544 + 2.3363137E+00 0.3370716 + 1.1208861E+00 0.4912872 + 5.0309487E-01 0.2909593 +Bi D + 2.0000000E-01 1.0000000 +Bi S + 3.0089605E-02 1.0000000 +Bi P + 2.6256047E-02 1.0000000 +END + +basis "Po_ma-svp(p)" SPHERICAL +Po S + 2.7813784E+02 0.0009169 + 1.9659291E+01 -0.1471301 + 1.5016230E+01 0.3879041 + 7.1149979E+00 -0.6705997 + 1.7879214E+00 0.9121293 + 9.4021655E-01 0.2915376 +Po S + 8.7584162E+00 -0.0215614 + 1.6503946E+00 0.3163899 +Po S + 2.6329582E-01 1.0000000 +Po S + 1.0190654E-01 1.0000000 +Po P + 1.0445946E+01 0.2363184 + 8.0293102E+00 -0.4501782 + 1.3588798E+00 0.4416033 + 6.6829183E-01 0.1457529 +Po P + 2.4460635E+00 1.0000000 +Po P + 2.7242943E-01 1.0000000 +Po P + 8.8796031E-02 1.0000000 +Po D + 1.8292670E+01 0.0072031 + 7.1695579E+00 -0.0661605 + 2.5029225E+00 0.3436345 + 1.2115945E+00 0.5052910 + 5.4713334E-01 0.2830116 +Po D + 2.1500000E-01 1.0000000 +Po S + 3.3968848E-02 1.0000000 +Po P + 2.9598677E-02 1.0000000 +END + +basis "At_ma-svp(p)" SPHERICAL +At S + 3.0323376E+02 0.0006350 + 2.0289449E+01 -0.1382317 + 1.5383783E+01 0.3833319 + 7.4702184E+00 -0.6683756 + 1.8731608E+00 0.9154588 + 9.7426848E-01 0.2555957 +At S + 8.9610112E+00 -0.0230930 + 1.7804284E+00 0.3169064 +At S + 2.9269461E-01 1.0000000 +At S + 1.1395353E-01 1.0000000 +At P + 1.0722023E+01 0.2619487 + 8.4823339E+00 -0.4660723 + 1.3474291E+00 0.4211985 + 6.2824011E-01 0.1064322 +At P + 2.4814897E+00 1.0000000 +At P + 3.1036518E-01 1.0000000 +At P + 1.0144862E-01 1.0000000 +At D + 2.0799820E+01 0.0065228 + 7.1664617E+00 -0.0677809 + 2.6934397E+00 0.3395499 + 1.3175112E+00 0.5089956 + 5.9997066E-01 0.2752677 +At D + 2.3500000E-01 1.0000000 +At S + 3.7984510E-02 1.0000000 +At P + 3.3816207E-02 1.0000000 +END + +basis "Rn_ma-svp(p)" SPHERICAL +Rn S + 5.1877442E+03 0.0001610 + 7.6814491E+02 0.0010508 + 1.5935182E+02 0.0027375 + 2.1863433E+01 -0.5504590 + 1.8388690E+01 0.7832137 +Rn S + 2.4816226E+01 -0.0826368 + 7.2923302E+00 1.0926256 +Rn S + 2.0850437E+00 1.0000000 +Rn S + 1.0915246E+00 1.0000000 +Rn S + 3.4915708E-01 1.0000000 +Rn S + 1.3648423E-01 1.0000000 +Rn P + 1.9468919E+02 0.0002627 + 1.1210014E+01 0.1995230 + 7.5298316E+00 -0.4599448 +Rn P + 9.0845000E+00 -0.2309392 + 6.2631490E+00 0.3974761 + 2.2545194E+00 0.8302669 + 1.1180667E+00 0.5146701 +Rn P + 4.7444493E-01 1.0000000 +Rn P + 2.0172355E-01 1.0000000 +Rn P + 7.9503144E-02 1.0000000 +Rn D + 7.5302724E+01 0.0007359 + 1.7965914E+01 0.0089491 + 7.3741298E+00 -0.0766417 + 3.2296259E+00 0.2297540 + 1.7937841E+00 0.4399150 + 9.4633320E-01 0.3525940 +Rn D + 4.6860482E-01 1.0000000 +Rn D + 2.0000000E-01 1.0000000 +Rn F + 4.1806000E-01 1.0000000 +Rn F + 2.1000000E+00 1.0000000 +Rn S + 4.5494743E-02 1.0000000 +Rn P + 2.6501048E-02 1.0000000 +END + diff --git a/src/basis/libraries/ma-tzvp b/src/basis/libraries/ma-tzvp new file mode 100644 index 0000000000..c1ddf3dad5 --- /dev/null +++ b/src/basis/libraries/ma-tzvp @@ -0,0 +1,4523 @@ +# ma-tzvp +# Elements References +# -------- ---------- +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005); J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010) +# +basis "H_ma-tzvp" SPHERICAL +H S + 3.4061341E+01 0.0060252 + 5.1235746E+00 0.0450211 + 1.1646626E+00 0.2018973 +H S + 3.2723041E-01 1.0000000 +H S + 1.0307241E-01 1.0000000 +H P + 8.0000000E-01 1.0000000 +END + +basis "He_ma-tzvp" SPHERICAL +He S + 9.8078322E+01 0.0075803 + 1.4764404E+01 0.0548486 + 3.3185831E+00 0.2207438 +He S + 8.7413870E-01 1.0000000 +He S + 2.4459897E-01 1.0000000 +He P + 1.0000000E+00 1.0000000 +He S + 8.1532991E-02 1.0000000 +He P + 3.3333333E-01 1.0000000 +END + +basis "Li_ma-tzvp" SPHERICAL +Li S + 6.2692628E+03 0.0002054 + 9.4031612E+02 0.0015917 + 2.1422108E+02 0.0082870 + 6.0759840E+01 0.0338564 + 1.9915152E+01 0.1110323 + 7.3171510E+00 0.2744938 +Li S + 2.9724674E+00 0.2379246 + 1.2639852E+00 0.3076541 +Li S + 5.1427490E-01 1.0000000 +Li S + 7.7030886E-02 1.0000000 +Li S + 2.8938896E-02 1.0000000 +Li P + 4.0000000E-01 1.0000000 +Li P + 6.0000000E-02 1.0000000 +Li P + 3.3270000E+00 1.0000000 +Li S + 9.6462988E-03 1.0000000 +Li P + 2.0000000E-02 1.0000000 +END + +basis "Be_ma-tzvp" SPHERICAL +Be S + 4.7002366E+03 0.0002358 + 7.0482846E+02 0.0018244 + 1.6043110E+02 0.0093966 + 4.5425347E+01 0.0369089 + 1.4798334E+01 0.1089756 + 5.3512453E+00 0.2169428 +Be S + 2.1542045E+00 0.4469541 + 9.3363744E-01 0.2086699 +Be S + 1.8791433E-01 1.0000000 +Be S + 7.4648268E-02 1.0000000 +Be S + 3.2650485E-02 1.0000000 +Be P + 7.1695694E-01 -0.1687785 + 1.9541933E-01 -0.5140342 +Be P + 3.6316917E+00 1.0000000 +Be P + 6.0515466E-02 1.0000000 +Be D + 1.8000000E-01 1.0000000 +Be S + 1.0883495E-02 1.0000000 +Be P + 2.0171822E-02 1.0000000 +END + +basis "B_ma-tzvp" SPHERICAL +B S + 8.5648661E+03 0.0002284 + 1.2841516E+03 0.0017683 + 2.9227872E+02 0.0091407 + 8.2775469E+01 0.0363426 + 2.7017939E+01 0.1106346 + 9.8149620E+00 0.2336734 +B S + 3.9318559E+00 0.4181878 + 1.6595600E+00 0.2232547 +B S + 3.5762965E-01 1.0000000 +B S + 1.4246277E-01 1.0000000 +B S + 6.0560595E-02 1.0000000 +B P + 2.2453876E+01 0.0050266 + 5.1045058E+00 0.0328017 + 1.4986081E+00 0.1315123 + 5.0927831E-01 0.3319717 +B P + 1.8147078E-01 1.0000000 +B P + 6.4621894E-02 1.0000000 +B D + 6.6100000E-01 1.0000000 +B D + 1.9900000E-01 1.0000000 +B F + 4.9000000E-01 1.0000000 +B S + 2.0186865E-02 1.0000000 +B P + 2.1540631E-02 1.0000000 +END + +basis "C_ma-tzvp" SPHERICAL +C S + 1.3575350E+04 0.0002225 + 2.0352334E+03 0.0017233 + 4.6322562E+02 0.0089256 + 1.3120020E+02 0.0357280 + 4.2853016E+01 0.1107626 + 1.5584186E+01 0.2429563 +C S + 6.2067139E+00 0.4144026 + 2.5764897E+00 0.2374497 +C S + 5.7696339E-01 1.0000000 +C S + 2.2972831E-01 1.0000000 +C S + 9.5164440E-02 1.0000000 +C P + 3.4697232E+01 0.0053334 + 7.9582623E+00 0.0358641 + 2.3780827E+00 0.1421587 + 8.1433208E-01 0.3427047 +C P + 2.8887547E-01 1.0000000 +C P + 1.0056824E-01 1.0000000 +C D + 1.0970000E+00 1.0000000 +C D + 3.1800000E-01 1.0000000 +C F + 7.6100000E-01 1.0000000 +C S + 3.1721480E-02 1.0000000 +C P + 3.3522746E-02 1.0000000 +END + +basis "N_ma-tzvp" SPHERICAL +N S + 1.9730801E+04 0.0002189 + 2.9578959E+03 0.0016961 + 6.7322134E+02 0.0087955 + 1.9068249E+02 0.0353594 + 6.2295442E+01 0.1109579 + 2.2654161E+01 0.2498297 +N S + 8.9791477E+00 0.4062390 + 3.6863002E+00 0.2433822 +N S + 8.4660077E-01 1.0000000 +N S + 3.3647134E-01 1.0000000 +N S + 1.3647654E-01 1.0000000 +N P + 4.9200381E+01 0.0055552 + 1.1346791E+01 0.0380524 + 3.4273972E+00 0.1495367 + 1.1785525E+00 0.3494931 +N P + 4.1642205E-01 1.0000000 +N P + 1.4260826E-01 1.0000000 +N D + 1.6540000E+00 1.0000000 +N D + 4.6900000E-01 1.0000000 +N F + 1.0930000E+00 1.0000000 +N S + 4.5492179E-02 1.0000000 +N P + 4.7536087E-02 1.0000000 +END + +basis "O_ma-tzvp" SPHERICAL +O S + 2.7032383E+04 0.0002173 + 4.0523871E+03 0.0016839 + 9.2232723E+02 0.0087396 + 2.6124071E+02 0.0352400 + 8.5354641E+01 0.1115352 + 3.1035035E+01 0.2558895 +O S + 1.2260861E+01 0.3976873 + 4.9987076E+00 0.2462785 +O S + 1.1703108E+00 1.0000000 +O S + 4.6474741E-01 1.0000000 +O S + 1.8504536E-01 1.0000000 +O P + 6.3274955E+01 0.0060685 + 1.4627049E+01 0.0419126 + 4.4501223E+00 0.1615384 + 1.5275800E+00 0.3570695 +O P + 5.2935118E-01 1.0000000 +O P + 1.7478421E-01 1.0000000 +O D + 2.3140000E+00 1.0000000 +O D + 6.4500000E-01 1.0000000 +O F + 1.4280000E+00 1.0000000 +O S + 6.1681788E-02 1.0000000 +O P + 5.8261404E-02 1.0000000 +END + +basis "F_ma-tzvp" SPHERICAL +F S + 3.5479100E+04 0.0002155 + 5.3184729E+03 0.0016701 + 1.2104811E+03 0.0086733 + 3.4285518E+02 0.0350499 + 1.1201943E+02 0.1116532 + 4.0714740E+01 0.2598851 +F S + 1.6039678E+01 0.3942297 + 6.5038187E+00 0.2499824 +F S + 1.5440478E+00 1.0000000 +F S + 6.1223453E-01 1.0000000 +F S + 2.4027980E-01 1.0000000 +F P + 8.0233900E+01 0.0063686 + 1.8594011E+01 0.0443031 + 5.6867903E+00 0.1686725 + 1.9511006E+00 0.3616635 +F P + 6.6970211E-01 1.0000000 +F P + 2.1651300E-01 1.0000000 +F D + 3.1070000E+00 1.0000000 +F D + 8.5500000E-01 1.0000000 +F F + 1.9170000E+00 1.0000000 +F S + 8.0093266E-02 1.0000000 +F P + 7.2171001E-02 1.0000000 +END + +basis "Ne_ma-tzvp" SPHERICAL +Ne S + 4.5069464E+04 0.0002169 + 6.7559769E+03 0.0016813 + 1.5376503E+03 0.0087356 + 4.3551698E+02 0.0353613 + 1.4228656E+02 0.1132152 + 5.1692154E+01 0.2665465 +Ne S + 2.0315870E+01 0.3963196 + 8.2021943E+00 0.2558281 +Ne S + 1.9681276E+00 1.0000000 +Ne S + 7.7904756E-01 1.0000000 +Ne S + 3.0229502E-01 1.0000000 +Ne P + 9.9782996E+01 0.0065569 + 2.3176124E+01 0.0458880 + 7.1163946E+00 0.1733129 + 2.4418711E+00 0.3647527 +Ne P + 8.3389606E-01 1.0000000 +Ne P + 2.6607311E-01 1.0000000 +Ne D + 4.0140000E+00 1.0000000 +Ne D + 1.0960000E+00 1.0000000 +Ne F + 2.5440000E+00 1.0000000 +Ne S + 1.0076501E-01 1.0000000 +Ne P + 8.8691038E-02 1.0000000 +END + +basis "Na_ma-tzvp" SPHERICAL +Na S + 2.6041110E+04 0.0006181 + 3.9061269E+03 0.0047749 + 8.8897455E+02 0.0244717 + 2.5145498E+02 0.0947554 + 8.1650144E+01 0.2686750 + 2.8904158E+01 0.4792548 + 1.0625783E+01 0.3324859 +Na S + 5.3769410E+01 0.0195277 + 1.6308243E+01 0.0926480 + 2.3730384E+00 -0.3993867 +Na S + 9.5730773E-01 1.6428595 + 4.0806461E-01 0.5569260 +Na S + 4.9967582E-02 1.0000000 +Na S + 1.9268616E-02 1.0000000 +Na P + 1.3807980E+02 0.0057952 + 3.2232700E+01 0.0416208 + 9.9816075E+00 0.1628192 + 3.4822034E+00 0.3601178 + 1.2299135E+00 0.4485898 +Na P + 4.1743959E-01 1.0000000 +Na P + 3.0000000E-02 1.0000000 +Na P + 9.1000000E-02 1.0000000 +Na D + 2.6090000E+00 1.0000000 +Na D + 4.3000000E-01 1.0000000 +Na D + 1.0000000E-01 1.0000000 +Na S + 6.4228721E-03 1.0000000 +Na P + 1.0000000E-02 1.0000000 +END + +basis "Mg_ma-tzvp" SPHERICAL +Mg S + 3.1438350E+04 0.0006091 + 4.7155153E+03 0.0047066 + 1.0731629E+03 0.0241358 + 3.0357239E+02 0.0936290 + 9.8626251E+01 0.2664674 + 3.4943808E+01 0.4789093 + 1.2859785E+01 0.3369849 +Mg S + 6.4876913E+01 0.0191809 + 1.9725521E+01 0.0909137 + 2.8951804E+00 -0.3956376 +Mg S + 1.1960455E+00 1.6827603 + 5.4329451E-01 0.5214109 +Mg S + 1.0099104E-01 1.0000000 +Mg S + 3.6865728E-02 1.0000000 +Mg P + 1.7987190E+02 0.0053800 + 4.2120069E+01 0.0393180 + 1.3120503E+01 0.1574013 + 4.6257504E+00 0.3591909 + 1.6695211E+00 0.4553338 +Mg P + 5.8551012E-01 1.0000000 +Mg P + 1.8914796E-01 1.0000000 +Mg P + 5.3768755E-02 1.0000000 +Mg D + 3.4440000E+00 1.0000000 +Mg D + 2.9000000E-01 1.0000000 +Mg D + 7.0000000E-02 1.0000000 +Mg S + 1.2288576E-02 1.0000000 +Mg P + 1.7922918E-02 1.0000000 +END + +basis "Al_ma-tzvp" SPHERICAL +Al S + 3.7792551E+04 0.0005705 + 5.6680682E+03 0.0044093 + 1.2898583E+03 0.0226310 + 3.6486596E+02 0.0880256 + 1.1857632E+02 0.2522370 + 4.2024868E+01 0.4596055 + 1.5499502E+01 0.3327789 +Al S + 7.5208027E+01 0.0192506 + 2.3031409E+01 0.0879067 + 3.6348798E+00 -0.3424670 +Al S + 1.6065050E+00 1.5106266 + 7.6103395E-01 0.5807102 +Al S + 1.6556709E-01 1.0000000 +Al S + 6.0041577E-02 1.0000000 +Al P + 4.5252303E+02 0.0023111 + 1.0708195E+02 0.0185686 + 3.4131021E+01 0.0872162 + 1.2587037E+01 0.2690210 + 4.9811920E+00 0.5212832 +Al P + 2.0070351E+00 1.0000000 +Al P + 8.0083714E-01 1.0000000 +Al P + 2.0178927E-01 1.0000000 +Al P + 5.7895550E-02 1.0000000 +Al D + 1.5700000E+00 0.2000000 + 3.3300000E-01 1.0000000 +Al D + 1.1100000E-01 1.0000000 +Al F + 2.4400000E-01 1.0000000 +Al S + 2.0013859E-02 1.0000000 +Al P + 1.9298517E-02 1.0000000 +END + +basis "Si_ma-tzvp" SPHERICAL +Si S + 4.4773358E+04 0.0005591 + 6.7171992E+03 0.0043206 + 1.5288960E+03 0.0221871 + 4.3254747E+02 0.0864892 + 1.4061505E+02 0.2493989 + 4.9857637E+01 0.4601720 + 1.8434975E+01 0.3425024 +Si S + 8.6533886E+01 0.0213001 + 2.6624607E+01 0.0946761 + 4.4953057E+00 -0.3261626 +Si S + 2.1035046E+00 1.3980804 + 1.0106095E+00 0.6386579 +Si S + 2.3701751E-01 1.0000000 +Si S + 8.5703405E-02 1.0000000 +Si P + 3.9447504E+02 0.0026286 + 9.3137683E+01 0.0205563 + 2.9519609E+01 0.0920703 + 1.0781664E+01 0.2556589 + 4.1626575E+00 0.4211171 +Si P + 1.6247973E+00 1.0000000 +Si P + 5.4306660E-01 1.0000000 +Si P + 2.0582074E-01 1.0000000 +Si P + 7.0053487E-02 1.0000000 +Si D + 2.3030000E+00 0.2000000 + 4.7600000E-01 1.0000000 +Si D + 1.6000000E-01 1.0000000 +Si F + 3.3600000E-01 1.0000000 +Si S + 2.8567802E-02 1.0000000 +Si P + 2.3351162E-02 1.0000000 +END + +basis "P_ma-tzvp" SPHERICAL +P S + 5.2426999E+04 0.0005521 + 7.8632661E+03 0.0042679 + 1.7895227E+03 0.0219315 + 5.0627300E+02 0.0856672 + 1.6460699E+02 0.2484069 + 5.8391919E+01 0.4633675 + 2.1643663E+01 0.3535056 +P S + 9.9013838E+01 0.0218957 + 3.0550440E+01 0.0956505 + 5.4537088E+00 -0.2945427 +P S + 2.6503363E+00 1.3294381 + 1.2726689E+00 0.6610940 +P S + 3.1645005E-01 1.0000000 +P S + 1.1417467E-01 1.0000000 +P P + 4.7227219E+02 0.0025711 + 1.1158883E+02 0.0202503 + 3.5445936E+01 0.0915807 + 1.2990777E+01 0.2574945 + 5.0486222E+00 0.4286290 +P P + 1.9934050E+00 1.0000000 +P P + 6.6527284E-01 1.0000000 +P P + 2.5516832E-01 1.0000000 +P P + 9.0357762E-02 1.0000000 +P D + 3.1200000E+00 0.2000000 + 6.4800000E-01 1.0000000 +P D + 2.1800000E-01 1.0000000 +P F + 4.5200000E-01 1.0000000 +P S + 3.8058223E-02 1.0000000 +P P + 3.0119254E-02 1.0000000 +END + +basis "S_ma-tzvp" SPHERICAL +S S + 6.0700928E+04 0.0005470 + 9.1026107E+03 0.0042297 + 2.0714166E+03 0.0217478 + 5.8602477E+02 0.0851001 + 1.9055395E+02 0.2479913 + 6.7630384E+01 0.4670364 + 2.5127307E+01 0.3643459 +S S + 1.1257463E+02 0.0216700 + 3.4795554E+01 0.0936023 + 6.5115556E+00 -0.2606800 +S S + 3.2399032E+00 1.2842089 + 1.5477161E+00 0.6603642 +S S + 4.0541030E-01 1.0000000 +S S + 1.4550651E-01 1.0000000 +S P + 5.6436716E+02 0.0024797 + 1.3342624E+02 0.0196779 + 4.2468271E+01 0.0899800 + 1.5616528E+01 0.2570588 + 6.1093988E+00 0.4351517 +S P + 2.4404160E+00 1.0000000 +S P + 8.3882201E-01 1.0000000 +S P + 3.1288747E-01 1.0000000 +S P + 1.0770109E-01 1.0000000 +S D + 3.7560000E+00 0.2000000 + 8.1200000E-01 1.0000000 +S D + 2.7300000E-01 1.0000000 +S F + 5.5700000E-01 1.0000000 +S S + 4.8502170E-02 1.0000000 +S P + 3.5900363E-02 1.0000000 +END + +basis "Cl_ma-tzvp" SPHERICAL +Cl S + 6.9507991E+04 0.0005431 + 1.0426157E+04 0.0041990 + 2.3732334E+03 0.0215921 + 6.7156420E+02 0.0845989 + 2.1842000E+02 0.2475725 + 7.7572250E+01 0.4701693 + 2.8888815E+01 0.3743637 +Cl S + 1.2710527E+02 0.0251822 + 3.9339583E+01 0.1078611 + 7.6740680E+00 -0.2740882 +Cl S + 3.8745628E+00 1.3213875 + 1.8385833E+00 0.6863696 +Cl S + 5.0229058E-01 1.0000000 +Cl S + 1.7962723E-01 1.0000000 +Cl P + 6.6650423E+02 0.0023633 + 1.5764242E+02 0.0188793 + 5.0262521E+01 0.0872063 + 1.8536078E+01 0.2528561 + 7.2940533E+00 0.4350715 +Cl P + 2.9433249E+00 1.0000000 +Cl P + 1.0404971E+00 1.0000000 +Cl P + 3.8456415E-01 1.0000000 +Cl P + 1.3069643E-01 1.0000000 +Cl D + 4.6100000E+00 0.2000000 + 1.0110000E+00 1.0000000 +Cl D + 3.3900000E-01 1.0000000 +Cl F + 7.0600000E-01 1.0000000 +Cl S + 5.9875745E-02 1.0000000 +Cl P + 4.3565476E-02 1.0000000 +END + +basis "Ar_ma-tzvp" SPHERICAL +Ar S + 7.9111423E+04 0.0005103 + 1.1864746E+04 0.0039463 + 2.7001643E+03 0.0203071 + 7.6395943E+02 0.0796918 + 2.4845151E+02 0.2342062 + 8.8283581E+01 0.4483385 + 3.2948607E+01 0.3640817 +Ar S + 1.4255358E+02 0.0263874 + 4.4163688E+01 0.1122643 + 8.9524995E+00 -0.2617892 +Ar S + 4.5546921E+00 1.3002485 + 2.1444079E+00 0.6719724 +Ar S + 6.0708777E-01 1.0000000 +Ar S + 2.1651432E-01 1.0000000 +Ar P + 7.7677542E+02 0.0022028 + 1.8380107E+02 0.0176942 + 5.8694003E+01 0.0824313 + 2.1701592E+01 0.2420728 + 8.5821490E+00 0.4226356 +Ar P + 3.4922679E+00 1.0000000 +Ar P + 1.2637427E+00 1.0000000 +Ar P + 4.6607870E-01 1.0000000 +Ar P + 1.5766003E-01 1.0000000 +Ar D + 5.5510000E+00 0.2000000 + 1.2350000E+00 1.0000000 +Ar D + 4.1200000E-01 1.0000000 +Ar F + 8.9000000E-01 1.0000000 +Ar S + 7.2171440E-02 1.0000000 +Ar P + 5.2553343E-02 1.0000000 +END + +basis "K_ma-tzvp" SPHERICAL +K S + 1.5397618E+05 0.0002366 + 2.3082498E+04 0.0018343 + 5.2532345E+03 0.0095311 + 1.4869550E+03 0.0386384 + 4.8406334E+02 0.1248077 + 1.7356654E+02 0.2927886 + 6.7116381E+01 0.4063343 + 2.6339502E+01 0.2007722 +K S + 1.7287694E+02 -0.0242010 + 5.3058649E+01 -0.1155310 + 7.9212754E+00 0.5745555 + 3.2108880E+00 0.5702319 +K S + 4.5662071E+00 -0.2261576 + 7.0209907E-01 0.7552839 +K S + 2.8258943E-01 1.0000000 +K S + 3.5805825E-02 1.0000000 +K S + 1.5819213E-02 1.0000000 +K P + 7.2818450E+02 0.0026151 + 1.7213265E+02 0.0206736 + 5.4829847E+01 0.0932056 + 2.0166266E+01 0.2543652 + 7.8610729E+00 0.3913113 + 3.1105213E+00 0.2248135 +K P + 1.1757337E+01 -0.0257773 + 1.5139617E+00 0.5735943 + 5.8328592E-01 1.0798320 +K P + 2.1570478E-01 1.0000000 +K P + 4.1737000E-02 1.0000000 +K D + 9.3000000E-01 1.0000000 +K D + 1.8000000E-01 1.0000000 +K D + 5.4000000E-02 1.0000000 +K S + 5.2730711E-03 1.0000000 +K P + 1.3912333E-02 1.0000000 +END + +basis "Ca_ma-tzvp" SPHERICAL +Ca S + 1.7251733E+05 0.0002332 + 2.5861519E+04 0.0018077 + 5.8856619E+03 0.0093944 + 1.6659730E+03 0.0381084 + 5.4236718E+02 0.1233120 + 1.9457803E+02 0.2900447 + 7.5303598E+01 0.4058715 + 2.9574063E+01 0.2039841 +Ca S + 1.9120075E+02 -0.0244198 + 5.8840300E+01 -0.1154703 + 8.9642541E+00 0.5635664 + 3.6856961E+00 0.5670968 +Ca S + 5.2464290E+00 -0.2282533 + 8.4862622E-01 0.7262522 +Ca S + 3.6743301E-01 1.0000000 +Ca S + 6.6821583E-02 1.0000000 +Ca S + 2.6759730E-02 1.0000000 +Ca P + 8.3697262E+02 0.0025258 + 1.9793040E+02 0.0200765 + 6.3135558E+01 0.0913030 + 2.3282687E+01 0.2524703 + 9.1176445E+00 0.3942633 + 3.6336120E+00 0.2301156 +Ca P + 1.3494163E+01 -0.0264950 + 1.8139260E+00 0.5508811 + 7.1981826E-01 1.0280617 +Ca P + 2.7629577E-01 1.0000000 +Ca P + 7.4979000E-02 1.0000000 +Ca P + 2.6927000E-02 1.0000000 +Ca D + 5.4979094E+00 0.0737700 + 1.3177128E+00 0.2605285 +Ca D + 3.2188683E-01 1.0000000 +Ca D + 7.0528615E-02 1.0000000 +Ca S + 8.9199101E-03 1.0000000 +Ca P + 8.9756667E-03 1.0000000 +END + +basis "Sc_ma-tzvp" SPHERICAL +Sc S + 1.9161292E+05 0.0002308 + 2.8723850E+04 0.0017890 + 6.5370116E+03 0.0092990 + 1.8503097E+03 0.0377394 + 6.0238855E+02 0.1222715 + 2.1617325E+02 0.2881482 + 8.3712518E+01 0.4051754 + 3.2908707E+01 0.2056602 +Sc S + 2.1134393E+02 -0.0245280 + 6.5128920E+01 -0.1157016 + 1.0034312E+01 0.5599528 + 4.1596885E+00 0.5608777 +Sc S + 6.0009042E+00 -0.2284049 + 9.8255784E-01 0.7194897 +Sc S + 4.2483193E-01 1.0000000 +Sc S + 7.7185462E-02 1.0000000 +Sc S + 3.0147220E-02 1.0000000 +Sc P + 9.4734123E+02 0.0024737 + 2.2409700E+02 0.0197430 + 7.1560335E+01 0.0903571 + 2.6444824E+01 0.2520160 + 1.0393798E+01 0.3967554 + 4.1606305E+00 0.2320862 +Sc P + 1.5565737E+01 -0.0271294 + 2.1121545E+00 0.5510926 + 8.4184709E-01 1.0090636 +Sc P + 3.2297543E-01 1.0000000 +Sc P + 8.9748000E-02 1.0000000 +Sc D + 3.0989391E+01 0.0119028 + 8.6905465E+00 0.0676559 + 2.9520256E+00 0.2133254 + 1.0761911E+00 0.3839108 +Sc D + 3.8338915E-01 1.0000000 +Sc D + 1.2534686E-01 1.0000000 +Sc D + 4.1000000E-02 1.0000000 +Sc F + 3.4500000E-01 1.0000000 +Sc S + 1.0049073E-02 1.0000000 +Sc P + 2.9916000E-02 1.0000000 +END + +basis "Ti_ma-tzvp" SPHERICAL +Ti S + 2.1157569E+05 0.0002332 + 3.1714945E+04 0.0018080 + 7.2175477E+03 0.0093984 + 2.0429394E+03 0.0381569 + 6.6512896E+02 0.1237476 + 2.3874942E+02 0.2920855 + 9.2508691E+01 0.4122680 + 3.6403919E+01 0.2109053 +Ti S + 2.3272625E+02 -0.0249201 + 7.1791210E+01 -0.1174649 + 1.1158535E+01 0.5650334 + 4.6548135E+00 0.5621110 +Ti S + 6.8034629E+00 -0.2301143 + 1.1201076E+00 0.7210319 +Ti S + 4.8080119E-01 1.0000000 +Ti S + 8.5157275E-02 1.0000000 +Ti S + 3.2657477E-02 1.0000000 +Ti P + 1.0631475E+03 0.0024691 + 2.5156507E+02 0.0197733 + 8.0408555E+01 0.0909880 + 2.9768193E+01 0.2555990 + 1.1736831E+01 0.4048939 + 4.7142375E+00 0.2369340 +Ti P + 1.7796804E+01 -0.0278786 + 2.4272699E+00 0.5567291 + 9.6823446E-01 1.0055447 +Ti P + 3.7056694E-01 1.0000000 +Ti P + 1.0156100E-01 1.0000000 +Ti D + 3.7713385E+01 0.0115138 + 1.0692931E+01 0.0672463 + 3.6728447E+00 0.2148421 + 1.3588590E+00 0.3889089 +Ti D + 4.9213295E-01 1.0000000 +Ti D + 1.6330521E-01 1.0000000 +Ti D + 5.4000000E-02 1.0000000 +Ti F + 5.6200000E-01 1.0000000 +Ti S + 1.0885826E-02 1.0000000 +Ti P + 3.3853667E-02 1.0000000 +END + +basis "V_ma-tzvp" SPHERICAL +V S + 2.3234065E+05 0.0002307 + 3.4828841E+04 0.0017888 + 7.9265449E+03 0.0092992 + 2.2437733E+03 0.0377615 + 7.3059323E+02 0.1225591 + 2.6232220E+02 0.2896351 + 1.0170404E+02 0.4100470 + 4.0064785E+01 0.2111361 +V S + 2.5524015E+02 -0.0244581 + 7.8804647E+01 -0.1152721 + 1.2340599E+01 0.5517475 + 5.1742019E+00 0.5450453 +V S + 7.6513894E+00 -0.2296764 + 1.2639760E+00 0.7168377 +V S + 5.3861762E-01 1.0000000 +V S + 9.2719296E-02 1.0000000 +V S + 3.4998055E-02 1.0000000 +V P + 1.1842369E+03 0.0024450 + 2.8023075E+02 0.0196435 + 8.9643627E+01 0.0907969 + 3.3242411E+01 0.2565077 + 1.3144514E+01 0.4081539 + 5.2948534E+00 0.2386038 +V P + 2.0175587E+01 -0.0282415 + 2.7605865E+00 0.5557464 + 1.1008901E+00 0.9931992 +V P + 4.2013311E-01 1.0000000 +V P + 1.1124800E-01 1.0000000 +V D + 4.3861135E+01 0.0114872 + 1.2516022E+01 0.0682472 + 4.3313855E+00 0.2183778 + 1.6138856E+00 0.3924521 +V D + 5.8749574E-01 1.0000000 +V D + 1.9515723E-01 1.0000000 +V D + 6.5000000E-02 1.0000000 +V F + 8.3100000E-01 1.0000000 +V S + 1.1666018E-02 1.0000000 +V P + 3.7082667E-02 1.0000000 +END + +basis "Cr_ma-tzvp" SPHERICAL +Cr S + 2.5447781E+05 0.0002339 + 3.8131797E+04 0.0018143 + 8.6752931E+03 0.0094364 + 2.4550100E+03 0.0383436 + 7.9916218E+02 0.1245919 + 2.8690021E+02 0.2948970 + 1.1125413E+02 0.4184615 + 4.3864153E+01 0.2163376 +Cr S + 2.7932669E+02 -0.0234509 + 8.6274732E+01 -0.1108037 + 1.3555756E+01 0.5302897 + 5.6978113E+00 0.5160352 +Cr S + 8.5636583E+00 -0.3810955 + 1.3988297E+00 1.1991591 +Cr S + 5.7288171E-01 1.0000000 +Cr S + 9.0096171E-02 1.0000000 +Cr S + 3.4125885E-02 1.0000000 +Cr P + 1.3064399E+03 0.0024277 + 3.0925311E+02 0.0195440 + 9.8996274E+01 0.0906518 + 3.6756916E+01 0.2569928 + 1.4566657E+01 0.4093550 + 5.8739937E+00 0.2372939 +Cr P + 2.2891000E+01 -0.0281660 + 3.0855002E+00 0.5603412 + 1.2132329E+00 0.9811902 +Cr P + 4.4931681E-01 1.0000000 +Cr P + 1.2067500E-01 1.0000000 +Cr D + 4.3720074E+01 0.0136230 + 1.2391243E+01 0.0789352 + 4.2639442E+00 0.2383384 + 1.5525222E+00 0.3952685 +Cr D + 5.3761929E-01 1.0000000 +Cr D + 1.6493173E-01 1.0000000 +Cr D + 5.1000000E-02 1.0000000 +Cr F + 1.1470000E+00 1.0000000 +Cr S + 1.1375295E-02 1.0000000 +Cr P + 4.0225000E-02 1.0000000 +END + +basis "Mn_ma-tzvp" SPHERICAL +Mn S + 2.7718500E+05 0.0002284 + 4.1550770E+04 0.0017708 + 9.4559700E+03 0.0092077 + 2.6765206E+03 0.0374160 + 8.7146688E+02 0.1216486 + 3.1298306E+02 0.2882439 + 1.2144454E+02 0.4104160 + 4.7922599E+01 0.2137238 +Mn S + 3.0366723E+02 -0.0245899 + 9.3881403E+01 -0.1160261 + 1.4879421E+01 0.5511206 + 6.2865201E+00 0.5370756 +Mn S + 9.4858591E+00 -0.2288926 + 1.5698706E+00 0.7119617 +Mn S + 6.5903214E-01 1.0000000 +Mn S + 1.0686292E-01 1.0000000 +Mn S + 3.9267435E-02 1.0000000 +Mn P + 1.4447978E+03 0.0023994 + 3.4206551E+02 0.0193693 + 1.0958401E+02 0.0902361 + 4.0747988E+01 0.2574547 + 1.6188627E+01 0.4127235 + 6.5484506E+00 0.2408770 +Mn P + 2.5357086E+01 -0.0287072 + 3.4830169E+00 0.5520810 + 1.3858801E+00 0.9722690 +Mn P + 5.2555095E-01 1.0000000 +Mn P + 1.2765000E-01 1.0000000 +Mn D + 5.6563189E+01 0.0115432 + 1.6278735E+01 0.0702998 + 5.6964274E+00 0.2245077 + 2.1411148E+00 0.3970307 +Mn D + 7.8291802E-01 1.0000000 +Mn D + 2.5952311E-01 1.0000000 +Mn D + 8.6000000E-02 1.0000000 +Mn F + 1.3260000E+00 1.0000000 +Mn S + 1.3089145E-02 1.0000000 +Mn P + 4.2550000E-02 1.0000000 +END + +basis "Fe_ma-tzvp" SPHERICAL +Fe S + 3.0078485E+05 0.0002281 + 4.5088971E+04 0.0017682 + 1.0262516E+04 0.0091927 + 2.9052897E+03 0.0373555 + 9.4611487E+02 0.1215111 + 3.3987833E+02 0.2881888 + 1.3194426E+02 0.4112661 + 5.2111494E+01 0.2151858 +Fe S + 3.2948839E+02 -0.0247452 + 1.0192333E+02 -0.1168309 + 1.6240463E+01 0.5529362 + 6.8840676E+00 0.5360164 +Fe S + 1.0470694E+01 -0.2291271 + 1.7360040E+00 0.7115932 +Fe S + 7.2577289E-01 1.0000000 +Fe S + 1.1595528E-01 1.0000000 +Fe S + 4.1968228E-02 1.0000000 +Fe P + 1.5853960E+03 0.0023794 + 3.7538006E+02 0.0192532 + 1.2031817E+02 0.0900218 + 4.4788749E+01 0.2579817 + 1.7829279E+01 0.4149265 + 7.2247154E+00 0.2420747 +Fe P + 2.8143220E+01 -0.0290418 + 3.8743241E+00 0.5531226 + 1.5410752E+00 0.9677114 +Fe P + 5.8285615E-01 1.0000000 +Fe P + 1.3491500E-01 1.0000000 +Fe D + 6.1996675E+01 0.0119720 + 1.7873733E+01 0.0732101 + 6.2744783E+00 0.2310309 + 2.3552337E+00 0.3991071 +Fe D + 8.5432240E-01 1.0000000 +Fe D + 2.7869254E-01 1.0000000 +Fe D + 9.1000000E-02 1.0000000 +Fe F + 1.5980000E+00 1.0000000 +Fe S + 1.3989409E-02 1.0000000 +Fe P + 4.4971667E-02 1.0000000 +END + +basis "Co_ma-tzvp" SPHERICAL +Co S + 3.2581702E+05 0.0002257 + 4.8839636E+04 0.0017499 + 1.1114937E+04 0.0091003 + 3.1461604E+03 0.0369963 + 1.0244378E+03 0.1204427 + 3.6802509E+02 0.2859873 + 1.4291229E+02 0.4090831 + 5.6482649E+01 0.2150015 +Co S + 3.5640298E+02 -0.0247671 + 1.1031165E+02 -0.1170214 + 1.7659635E+01 0.5521552 + 7.5059030E+00 0.5324688 +Co S + 1.1501807E+01 -0.2294247 + 1.9081995E+00 0.7118093 +Co S + 7.9396697E-01 1.0000000 +Co S + 1.2444449E-01 1.0000000 +Co S + 4.4444645E-02 1.0000000 +Co P + 1.7311369E+03 0.0023906 + 4.0991750E+02 0.0193830 + 1.3145649E+02 0.0909054 + 4.8987440E+01 0.2614668 + 1.9537079E+01 0.4215726 + 7.9287282E+00 0.2457181 +Co P + 3.1076018E+01 -0.0294381 + 4.2835181E+00 0.5561557 + 1.7022922E+00 0.9677220 +Co P + 6.4202909E-01 1.0000000 +Co P + 1.4130800E-01 1.0000000 +Co D + 6.8140745E+01 0.0119838 + 1.9685241E+01 0.0736885 + 6.9322129E+00 0.2308550 + 2.6025126E+00 0.3928106 +Co D + 9.4016837E-01 1.0000000 +Co D + 3.0381458E-01 1.0000000 +Co D + 9.8000000E-02 1.0000000 +Co F + 1.9030000E+00 1.0000000 +Co S + 1.4814882E-02 1.0000000 +Co P + 4.7102667E-02 1.0000000 +END + +basis "Ni_ma-tzvp" SPHERICAL +Ni S + 3.5153573E+05 0.0002253 + 5.2695809E+04 0.0017469 + 1.1992468E+04 0.0090850 + 3.3945777E+03 0.0369407 + 1.1053595E+03 0.1203282 + 3.9714678E+02 0.2859672 + 1.5427543E+02 0.4098302 + 6.1018724E+01 0.2162064 +Ni S + 3.8445560E+02 -0.0246513 + 1.1904879E+02 -0.1165851 + 1.9137012E+01 0.5486413 + 8.1526719E+00 0.5264005 +Ni S + 1.2579409E+01 -0.2279788 + 2.0870866E+00 0.7070374 +Ni S + 8.6432569E-01 1.0000000 +Ni S + 1.3283169E-01 1.0000000 +Ni S + 4.6845328E-02 1.0000000 +Ni P + 1.8830907E+03 0.0023748 + 4.4595155E+02 0.0192895 + 1.4308431E+02 0.0907182 + 5.3372921E+01 0.2618141 + 2.1321919E+01 0.4230915 + 8.6643562E+00 0.2464169 +Ni P + 3.4144255E+01 -0.0296771 + 4.7122456E+00 0.5561682 + 1.8709232E+00 0.9635777 +Ni P + 7.0370016E-01 1.0000000 +Ni P + 1.4658800E-01 1.0000000 +Ni D + 7.4591603E+01 0.0120775 + 2.1590633E+01 0.0746373 + 7.6246143E+00 0.2323678 + 2.8632207E+00 0.3904265 +Ni D + 1.0311063E+00 1.0000000 +Ni D + 3.3060761E-01 1.0000000 +Ni D + 1.0600000E-01 1.0000000 +Ni F + 2.1740000E+00 1.0000000 +Ni S + 1.5615109E-02 1.0000000 +Ni P + 4.8862667E-02 1.0000000 +END + +basis "Cu_ma-tzvp" SPHERICAL +Cu S + 3.7751880E+05 0.0002281 + 5.6589984E+04 0.0017688 + 1.2878712E+04 0.0091993 + 3.6453752E+03 0.0374110 + 1.1870073E+03 0.1218987 + 4.2646422E+02 0.2898390 + 1.6570660E+02 0.4153187 + 6.5598943E+01 0.2190580 +Cu S + 4.1441266E+02 -0.0246825 + 1.2832056E+02 -0.1171683 + 2.0622090E+01 0.5530132 + 8.7821226E+00 0.5224272 +Cu S + 1.3741372E+01 -0.2273606 + 2.2431247E+00 0.7176121 +Cu S + 8.9370549E-01 1.0000000 +Cu S + 1.0836700E-01 1.0000000 +Cu S + 3.8806178E-02 1.0000000 +Cu P + 2.0347597E+03 0.0023525 + 4.8190468E+02 0.0191341 + 1.5467483E+02 0.0901711 + 5.7740577E+01 0.2606328 + 2.3099053E+01 0.4209349 + 9.3882479E+00 0.2434462 +Cu P + 3.7596171E+01 -0.0289911 + 5.1240691E+00 0.5491908 + 2.0119996E+00 0.9379333 +Cu P + 7.3860686E-01 1.0000000 +Cu P + 1.5506500E-01 1.0000000 +Cu D + 7.4129461E+01 0.0143632 + 2.1359843E+01 0.0866282 + 7.4995241E+00 0.2563143 + 2.7601394E+00 0.4037406 +Cu D + 9.5362061E-01 1.0000000 +Cu D + 2.8420863E-01 1.0000000 +Cu D + 8.5000000E-02 1.0000000 +Cu F + 2.2330000E+00 1.0000000 +Cu S + 1.2935393E-02 1.0000000 +Cu P + 5.1688333E-02 1.0000000 +END + +basis "Zn_ma-tzvp" SPHERICAL +Zn S + 4.0592431E+05 0.0002244 + 6.0846956E+04 0.0017402 + 1.3847343E+04 0.0090513 + 3.9196159E+03 0.0368173 + 1.2763594E+03 0.1200485 + 4.5867254E+02 0.2857606 + 1.7828725E+02 0.4108746 + 7.0612193E+01 0.2181696 +Zn S + 4.4388078E+02 -0.0249343 + 1.3755875E+02 -0.1181796 + 2.2268083E+01 0.5536732 + 9.5217311E+00 0.5262893 +Zn S + 1.4874114E+01 -0.2292996 + 2.4647518E+00 0.7113548 +Zn S + 1.0113272E+00 1.0000000 +Zn S + 1.4919852E-01 1.0000000 +Zn S + 5.1441873E-02 1.0000000 +Zn P + 2.2053509E+03 0.0023356 + 5.2235301E+02 0.0190310 + 1.6773056E+02 0.0899558 + 6.2670045E+01 0.2611325 + 2.5109749E+01 0.4234845 + 1.0225143E+01 0.2461893 +Zn P + 4.0713443E+01 -0.0300297 + 5.6247091E+00 0.5557525 + 2.2279949E+00 0.9558101 +Zn P + 8.3354742E-01 1.0000000 +Zn P + 1.6245500E-01 1.0000000 +Zn P + 4.7769000E-02 1.0000000 +Zn D + 8.8554315E+01 0.0127282 + 2.5721526E+01 0.0793945 + 9.1278368E+00 0.2449151 + 3.4312364E+00 0.4039053 +Zn D + 1.2308921E+00 1.0000000 +Zn D + 3.9031845E-01 1.0000000 +Zn D + 1.2400000E-01 1.0000000 +Zn F + 2.6140000E+00 1.0000000 +Zn S + 1.7147291E-02 1.0000000 +Zn P + 1.5923000E-02 1.0000000 +END + +basis "Ga_ma-tzvp" SPHERICAL +Ga S + 4.3554866E+05 0.0002365 + 6.5289589E+04 0.0018335 + 1.4858784E+04 0.0095372 + 4.2059735E+03 0.0388034 + 1.3696416E+03 0.1266160 + 4.9230349E+02 0.3017531 + 1.9141923E+02 0.4354393 + 7.5840559E+01 0.2328236 +Ga S + 4.7430811E+02 -0.0267437 + 1.4710298E+02 -0.1265466 + 2.3982599E+01 0.5884035 + 1.0298230E+01 0.5632427 +Ga S + 1.6050381E+01 -0.2451644 + 2.6988469E+00 0.7457805 +Ga S + 1.1428589E+00 1.0000000 +Ga S + 2.0217652E-01 1.0000000 +Ga S + 7.1980152E-02 1.0000000 +Ga P + 2.4320171E+03 0.0022434 + 5.7612050E+02 0.0183423 + 1.8511584E+02 0.0872797 + 6.9246573E+01 0.2568487 + 2.7818108E+01 0.4239838 + 1.1420230E+01 0.2570134 +Ga P + 4.2819662E+01 -0.0193265 + 6.3885901E+00 0.3157139 + 2.6698993E+00 0.5761779 +Ga P + 1.0781784E+00 1.0000000 +Ga P + 2.2796559E-01 1.0000000 +Ga P + 6.2836235E-02 1.0000000 +Ga D + 1.0392332E+02 0.0114646 + 3.0371094E+01 0.0736257 + 1.0872078E+01 0.2350511 + 4.1549138E+00 0.4031856 + 1.5345659E+00 0.4082475 +Ga D + 5.1114264E-01 1.0000000 +Ga D + 3.0622000E-01 1.0000000 +Ga D + 1.1391309E-01 1.0000000 +Ga F + 3.0996095E-01 1.0000000 +Ga S + 2.3993384E-02 1.0000000 +Ga P + 2.0945412E-02 1.0000000 +END + +basis "Ge_ma-tzvp" SPHERICAL +Ge S + 4.6611501E+05 0.0002249 + 6.9875421E+04 0.0017435 + 1.5903277E+04 0.0090691 + 4.5018233E+03 0.0369062 + 1.4660571E+03 0.1205017 + 5.2707842E+02 0.2874864 + 2.0500395E+02 0.4162232 + 8.1251596E+01 0.2239785 +Ge S + 5.0574661E+02 -0.0251846 + 1.5696594E+02 -0.1189893 + 2.5761448E+01 0.5493014 + 1.1106655E+01 0.5293931 +Ge S + 1.7272059E+01 -0.2285460 + 2.9438289E+00 0.6837793 +Ge S + 1.2839165E+00 1.0000000 +Ge S + 2.5873337E-01 1.0000000 +Ge S + 9.3524913E-02 1.0000000 +Ge P + 2.6339346E+03 0.0022144 + 6.2400162E+02 0.0181409 + 2.0058528E+02 0.0866322 + 7.5097082E+01 0.2564902 + 3.0214388E+01 0.4265861 + 1.2440088E+01 0.2620053 +Ge P + 4.5981316E+01 -0.0203218 + 6.9945654E+00 0.3201374 + 2.9686001E+00 0.5905101 +Ge P + 1.2320988E+00 1.0000000 +Ge P + 2.8981615E-01 1.0000000 +Ge P + 8.5564606E-02 1.0000000 +Ge D + 1.1944888E+02 0.0105865 + 3.5062915E+01 0.0696013 + 1.2636925E+01 0.2280704 + 4.8888673E+00 0.4030107 + 1.8453195E+00 0.4130485 +Ge D + 6.3571159E-01 1.0000000 +Ge D + 3.5492132E-01 1.0000000 +Ge D + 1.3155709E-01 1.0000000 +Ge F + 3.6210645E-01 1.0000000 +Ge S + 3.1174971E-02 1.0000000 +Ge P + 2.8521535E-02 1.0000000 +END + +basis "As_ma-tzvp" SPHERICAL +As S + 4.9803242E+05 0.0002274 + 7.4656869E+04 0.0017633 + 1.6990960E+04 0.0091728 + 4.8096200E+03 0.0373378 + 1.5662887E+03 0.1219954 + 5.6321360E+02 0.2913748 + 2.1911180E+02 0.4232635 + 8.6866061E+01 0.2292146 +As S + 5.3819512E+02 -0.0252542 + 1.6714850E+02 -0.1191546 + 2.7605517E+01 0.5462850 + 1.1947859E+01 0.5300152 +As S + 1.8538023E+01 -0.2347919 + 3.2018986E+00 0.6916705 +As S + 1.4356522E+00 1.0000000 +As S + 3.1837805E-01 1.0000000 +As S + 1.1622632E-01 1.0000000 +As P + 2.6789422E+03 0.0023319 + 6.3461766E+02 0.0190421 + 2.0393968E+02 0.0902297 + 7.6323890E+01 0.2616904 + 3.0664125E+01 0.4185717 + 1.2505057E+01 0.2344783 +As P + 4.9256230E+01 -0.0212355 + 7.7274891E+00 0.3047021 + 3.5410493E+00 0.5288837 + 1.6985586E+00 0.3727225 +As P + 7.6848071E-01 1.0000000 +As P + 3.0050823E-01 1.0000000 +As P + 9.8190639E-02 1.0000000 +As D + 1.3533289E+02 0.0099291 + 3.9860213E+01 0.0665688 + 1.4446428E+01 0.2227577 + 5.6432900E+00 0.4030922 + 2.1668189E+00 0.4167167 +As D + 7.6514971E-01 1.0000000 +As D + 4.2434653E-01 1.0000000 +As D + 1.6331527E-01 1.0000000 +As F + 4.3271941E-01 1.0000000 +As S + 3.8742107E-02 1.0000000 +As P + 3.2730213E-02 1.0000000 +END + +basis "Se_ma-tzvp" SPHERICAL +Se S + 5.3107167E+05 0.0002411 + 7.9603044E+04 0.0018696 + 1.8115844E+04 0.0097272 + 5.1278923E+03 0.0396048 + 1.6699131E+03 0.1294886 + 6.0057535E+02 0.3095944 + 2.3370021E+02 0.4511577 + 9.2672444E+01 0.2457919 +Se S + 5.7157514E+02 -0.0268957 + 1.7763686E+02 -0.1267099 + 2.9517767E+01 0.5769900 + 1.2824400E+01 0.5636908 +Se S + 1.9848236E+01 -0.2513242 + 3.4744018E+00 0.7290542 +Se S + 1.5988911E+00 1.0000000 +Se S + 3.8333469E-01 1.0000000 +Se S + 1.4049742E-01 1.0000000 +Se P + 2.8153501E+03 0.0025569 + 6.6692558E+02 0.0208740 + 2.1434213E+02 0.0987721 + 8.0246688E+01 0.2847182 + 3.2251081E+01 0.4500358 + 1.3106433E+01 0.2441609 +Se P + 5.3366109E+01 -0.0215585 + 8.1827777E+00 0.3266231 + 3.6239946E+00 0.5774050 + 1.6341591E+00 0.3430132 +Se P + 5.8418320E-01 1.0000000 +Se P + 2.3966269E-01 1.0000000 +Se P + 8.8785135E-02 1.0000000 +Se D + 1.5182910E+02 0.0093970 + 4.4839993E+01 0.0640865 + 1.6329000E+01 0.2183424 + 6.4305058E+00 0.4031479 + 2.5048025E+00 0.4196649 +Se D + 9.0271148E-01 1.0000000 +Se D + 4.7683613E-01 1.0000000 +Se D + 1.8535160E-01 1.0000000 +Se F + 4.8866905E-01 1.0000000 +Se S + 4.6832475E-02 1.0000000 +Se P + 2.9595045E-02 1.0000000 +END + +basis "Br_ma-tzvp" SPHERICAL +Br S + 5.6507325E+05 0.0002366 + 8.4701723E+04 0.0018348 + 1.9276272E+04 0.0095466 + 5.4564285E+03 0.0388771 + 1.7769504E+03 0.1271831 + 6.3919398E+02 0.3043766 + 2.4878824E+02 0.4449094 + 9.8678305E+01 0.2438164 +Br S + 6.0607825E+02 -0.0265272 + 1.8845598E+02 -0.1248458 + 3.1497145E+01 0.5646868 + 1.3736008E+01 0.5555527 +Br S + 2.1203213E+01 -0.2494092 + 3.7616420E+00 0.7121312 +Br S + 1.7735934E+00 1.0000000 +Br S + 4.5197414E-01 1.0000000 +Br S + 1.6613377E-01 1.0000000 +Br P + 3.0196956E+03 0.0024971 + 7.1535481E+02 0.0204193 + 2.2998329E+02 0.0968971 + 8.6167845E+01 0.2805390 + 3.4667871E+01 0.4460639 + 1.4113870E+01 0.2441007 +Br P + 5.7085653E+01 -0.0218560 + 8.8193846E+00 0.3270708 + 3.9340303E+00 0.5785523 + 1.7998830E+00 0.3357099 +Br P + 6.6899411E-01 1.0000000 +Br P + 2.7136238E-01 1.0000000 +Br P + 1.0083790E-01 1.0000000 +Br D + 1.6885370E+02 0.0089664 + 4.9977950E+01 0.0620621 + 1.8274913E+01 0.2147473 + 7.2455695E+00 0.4033534 + 2.8562315E+00 0.4220881 +Br D + 1.0459621E+00 1.0000000 +Br D + 5.6865655E-01 1.0000000 +Br D + 2.2031490E-01 1.0000000 +Br F + 5.7083312E-01 1.0000000 +Br S + 5.5377924E-02 1.0000000 +Br P + 3.3612634E-02 1.0000000 +END + +basis "Kr_ma-tzvp" SPHERICAL +Kr S + 6.0025098E+05 0.0002374 + 8.9976651E+04 0.0018410 + 2.0476814E+04 0.0095796 + 5.7961554E+03 0.0390207 + 1.8875913E+03 0.1277265 + 6.7911459E+02 0.3059652 + 2.6438245E+02 0.4485747 + 1.0488369E+02 0.2472296 +Kr S + 6.4147371E+02 -0.0267453 + 1.9957525E+02 -0.1257112 + 3.3545463E+01 0.5648374 + 1.4683955E+01 0.5597277 +Kr S + 2.2603102E+01 -0.2529877 + 4.0650683E+00 0.7099216 +Kr S + 1.9611027E+00 1.0000000 +Kr S + 5.2465148E-01 1.0000000 +Kr S + 1.9332400E-01 1.0000000 +Kr P + 3.2329590E+03 0.0024886 + 7.6596443E+02 0.0203790 + 2.4633941E+02 0.0969772 + 9.2365283E+01 0.2819996 + 3.7199510E+01 0.4511625 + 1.5172167E+01 0.2491713 +Kr P + 6.0931322E+01 -0.0221736 + 9.4792601E+00 0.3283846 + 4.2564686E+00 0.5812500 + 1.9729314E+00 0.3286354 +Kr P + 7.6337109E-01 1.0000000 +Kr P + 3.0943626E-01 1.0000000 +Kr P + 1.1569704E-01 1.0000000 +Kr D + 1.8641761E+02 0.0086120 + 5.5274124E+01 0.0603944 + 2.0283219E+01 0.2118133 + 8.0884537E+00 0.4036629 + 3.2214034E+00 0.4240286 +Kr D + 1.1952170E+00 1.0000000 +Kr D + 6.4800000E-01 1.0000000 +Kr D + 2.5100000E-01 1.0000000 +Kr F + 6.2800000E-01 1.0000000 +Kr S + 6.4441332E-02 1.0000000 +Kr P + 3.8565682E-02 1.0000000 +END + +basis "Rb_ma-tzvp" SPHERICAL +Rb S + 7.4744618E+00 0.2699787 + 6.7296181E+00 -0.4262925 +Rb S + 2.7816640E+00 1.0000000 +Rb S + 5.3452175E-01 1.0000000 +Rb S + 2.2368793E-01 1.0000000 +Rb S + 3.2410407E-02 1.0000000 +Rb S + 1.4171047E-02 1.0000000 +Rb P + 5.6720643E+00 0.0481142 + 3.3320184E+00 -0.1848513 + 8.0150055E-01 0.4281186 + 3.6302220E-01 0.5867317 +Rb P + 1.5733924E-01 1.0000000 +Rb P + 4.0000000E-02 1.0000000 +Rb P + 1.6000000E-02 1.0000000 +Rb D + 2.5907867E-01 1.0000000 +Rb D + 4.2507438E-02 1.0000000 +Rb D + 1.1909277E-02 1.0000000 +Rb S + 4.7236825E-03 1.0000000 +Rb P + 5.3333333E-03 1.0000000 +END + +basis "Sr_ma-tzvp" SPHERICAL +Sr S + 1.0000000E+01 -0.1853055 + 8.5000000E+00 0.3397036 +Sr S + 3.0057049E+00 1.0000000 +Sr S + 6.1161288E-01 1.0000000 +Sr S + 2.7393841E-01 1.0000000 +Sr S + 5.7435565E-02 1.0000000 +Sr S + 2.3338199E-02 1.0000000 +Sr P + 7.5883078E+00 0.0337317 + 3.6731307E+00 -0.2052319 + 9.0496618E-01 0.4920997 + 4.3310256E-01 0.6210530 +Sr P + 2.0222169E-01 1.0000000 +Sr P + 7.2000000E-02 1.0000000 +Sr P + 2.5000000E-02 1.0000000 +Sr D + 3.6180810E+00 -0.0075010 + 9.9665600E-01 0.1080980 + 3.9073500E-01 0.2785400 +Sr D + 1.2277000E-01 1.0000000 +Sr D + 3.6655000E-02 1.0000000 +Sr S + 7.7793996E-03 1.0000000 +Sr P + 8.3333333E-03 1.0000000 +END + +basis "Y_ma-tzvp" SPHERICAL +Y S + 1.0000000E+01 -0.1748769 + 8.5000000E+00 0.3415235 +Y S + 3.3653905E+00 1.0000000 +Y S + 6.8860679E-01 1.0000000 +Y S + 3.1191503E-01 1.0000000 +Y S + 7.0326043E-02 1.0000000 +Y S + 2.7733859E-02 1.0000000 +Y P + 8.0554094E+00 0.0364110 + 4.0163459E+00 -0.2087257 + 1.0232915E+00 0.4895693 + 4.9843562E-01 0.6061194 +Y P + 2.3307662E-01 1.0000000 +Y P + 8.0000000E-02 1.0000000 +Y P + 2.7000000E-02 1.0000000 +Y D + 3.9030833E+00 -0.0098210 + 1.1363234E+00 0.1918363 + 4.5617044E-01 0.4059779 +Y D + 1.7470951E-01 1.0000000 +Y D + 6.1978797E-02 1.0000000 +Y F + 2.6515000E-01 1.0000000 +Y S + 9.2446198E-03 1.0000000 +Y P + 9.0000000E-03 1.0000000 +END + +basis "Zr_ma-tzvp" SPHERICAL +Zr S + 1.1000000E+01 -0.1907560 + 9.5000000E+00 0.3389559 +Zr S + 3.6383668E+00 1.0000000 +Zr S + 7.6822027E-01 1.0000000 +Zr S + 3.4036824E-01 1.0000000 +Zr S + 7.5261298E-02 1.0000000 +Zr S + 3.0131405E-02 1.0000000 +Zr P + 8.6066306E+00 0.0404043 + 4.4400980E+00 -0.2118775 + 1.1281027E+00 0.4916427 + 5.4346076E-01 0.5730337 +Zr P + 2.5022406E-01 1.0000000 +Zr P + 8.5000000E-02 1.0000000 +Zr P + 2.9000000E-02 1.0000000 +Zr D + 4.5567958E+00 -0.0096191 + 1.2904940E+00 0.2056999 + 5.1646987E-01 0.4183138 +Zr D + 1.9349798E-01 1.0000000 +Zr D + 6.7309810E-02 1.0000000 +Zr F + 3.9261000E-01 1.0000000 +Zr S + 1.0043802E-02 1.0000000 +Zr P + 9.6666667E-03 1.0000000 +END + +basis "Nb_ma-tzvp" SPHERICAL +Nb S + 1.2000000E+01 -0.2021951 + 1.0500000E+01 0.3364011 +Nb S + 3.9276063E+00 1.0000000 +Nb S + 8.5976543E-01 1.0000000 +Nb S + 3.9074088E-01 1.0000000 +Nb S + 8.6387260E-02 1.0000000 +Nb S + 3.2906200E-02 1.0000000 +Nb P + 9.2056286E+00 0.0433477 + 4.8679632E+00 -0.2130248 + 1.2442156E+00 0.4810213 + 6.0390590E-01 0.5391786 +Nb P + 2.7967676E-01 1.0000000 +Nb P + 9.0000000E-02 1.0000000 +Nb P + 3.0000000E-02 1.0000000 +Nb D + 4.6170976E+00 -0.0135745 + 1.5663438E+00 0.2037431 + 6.6952426E-01 0.4299745 +Nb D + 2.7140947E-01 1.0000000 +Nb D + 1.0054427E-01 1.0000000 +Nb F + 5.2270000E-01 1.0000000 +Nb S + 1.0968733E-02 1.0000000 +Nb P + 1.0000000E-02 1.0000000 +END + +basis "Mo_ma-tzvp" SPHERICAL +Mo S + 1.4000000E+01 -0.2249004 + 1.2500000E+01 0.3315125 +Mo S + 4.0921502E+00 1.0000000 +Mo S + 9.7053603E-01 1.0000000 +Mo S + 4.4217620E-01 1.0000000 +Mo S + 9.2915024E-02 1.0000000 +Mo S + 3.5016314E-02 1.0000000 +Mo P + 8.8931118E+00 0.0699944 + 5.4689112E+00 -0.2354714 + 1.3548473E+00 0.4631546 + 6.5494867E-01 0.4882018 +Mo P + 3.0428197E-01 1.0000000 +Mo P + 1.0000000E-01 1.0000000 +Mo P + 3.3000000E-02 1.0000000 +Mo D + 5.0044445E+00 -0.0215874 + 1.7736823E+00 0.2095868 + 7.6950592E-01 0.4373088 +Mo D + 3.1530879E-01 1.0000000 +Mo D + 1.1754374E-01 1.0000000 +Mo F + 6.5545000E-01 1.0000000 +Mo S + 1.1672105E-02 1.0000000 +Mo P + 1.1000000E-02 1.0000000 +END + +basis "Tc_ma-tzvp" SPHERICAL +Tc S + 1.5000000E+01 -0.1994541 + 1.2910582E+01 0.3368992 +Tc S + 4.4493321E+00 1.0000000 +Tc S + 1.0548409E+00 1.0000000 +Tc S + 4.7909677E-01 1.0000000 +Tc S + 9.9124163E-02 1.0000000 +Tc S + 3.6882800E-02 1.0000000 +Tc P + 1.0027138E+01 0.0614816 + 5.8463420E+00 -0.2360073 + 1.4968345E+00 0.4774648 + 7.2934632E-01 0.5073154 +Tc P + 3.3913559E-01 1.0000000 +Tc P + 1.1000000E-01 1.0000000 +Tc P + 3.5000000E-02 1.0000000 +Tc D + 5.0906269E+00 -0.0321764 + 2.0156179E+00 0.2128080 + 8.8113887E-01 0.4440331 +Tc D + 3.6427095E-01 1.0000000 +Tc D + 1.3678402E-01 1.0000000 +Tc F + 7.9085000E-01 1.0000000 +Tc S + 1.2294267E-02 1.0000000 +Tc P + 1.1666667E-02 1.0000000 +END + +basis "Ru_ma-tzvp" SPHERICAL +Ru S + 1.6000000E+01 -0.2063400 + 1.3910582E+01 0.3355044 +Ru S + 4.7967971E+00 1.0000000 +Ru S + 1.1555426E+00 1.0000000 +Ru S + 5.2455741E-01 1.0000000 +Ru S + 1.0734573E-01 1.0000000 +Ru S + 3.9432760E-02 1.0000000 +Ru P + 1.1187209E+01 0.0532251 + 6.2477689E+00 -0.2273166 + 1.6279473E+00 0.4786949 + 7.9326494E-01 0.5021331 +Ru P + 3.6707277E-01 1.0000000 +Ru P + 1.1500000E-01 1.0000000 +Ru P + 3.7000000E-02 1.0000000 +Ru D + 5.7341847E+00 -0.0352661 + 2.2483686E+00 0.2180250 + 9.8376978E-01 0.4470957 +Ru D + 4.0379446E-01 1.0000000 +Ru D + 1.4978618E-01 1.0000000 +Ru F + 9.4314000E-01 1.0000000 +Ru S + 1.3144253E-02 1.0000000 +Ru P + 1.2333333E-02 1.0000000 +END + +basis "Rh_ma-tzvp" SPHERICAL +Rh S + 1.7000000E+01 -0.1669080 + 1.3910582E+01 0.3423500 +Rh S + 5.2481265E+00 1.0000000 +Rh S + 1.2262576E+00 1.0000000 +Rh S + 5.3930216E-01 1.0000000 +Rh S + 1.0130730E-01 1.0000000 +Rh S + 3.7124139E-02 1.0000000 +Rh P + 1.1767104E+01 0.0594949 + 6.7485133E+00 -0.2373585 + 1.7502680E+00 0.4901933 + 8.4321166E-01 0.5062393 +Rh P + 3.8295545E-01 1.0000000 +Rh P + 1.1500000E-01 1.0000000 +Rh P + 3.7000000E-02 1.0000000 +Rh D + 1.9857830E+01 0.0066961 + 1.0061378E+01 -0.0219817 + 2.2619546E+00 0.3791871 + 9.7098845E-01 0.6728998 +Rh D + 3.8391195E-01 1.0000000 +Rh D + 1.3537027E-01 1.0000000 +Rh F + 1.0949900E+00 1.0000000 +Rh S + 1.2374713E-02 1.0000000 +Rh P + 1.2333333E-02 1.0000000 +END + +basis "Pd_ma-tzvp" SPHERICAL +Pd S + 1.8000000E+01 -0.1660539 + 1.4662134E+01 0.3489996 +Pd S + 5.6388709E+00 1.0000000 +Pd S + 1.3198953E+00 1.0000000 +Pd S + 5.7817909E-01 1.0000000 +Pd S + 1.0352166E-01 1.0000000 +Pd S + 3.7548443E-02 1.0000000 +Pd P + 1.2552899E+01 0.0617290 + 7.2444496E+00 -0.2417863 + 1.8905941E+00 0.4945320 + 9.0737169E-01 0.5045436 +Pd P + 4.0877211E-01 1.0000000 +Pd P + 1.1500000E-01 1.0000000 +Pd P + 3.7000000E-02 1.0000000 +Pd D + 2.2357458E+01 0.0039559 + 1.0682526E+01 -0.0140390 + 2.4858233E+00 0.2421948 + 1.0735334E+00 0.4258028 +Pd D + 4.2613843E-01 1.0000000 +Pd D + 1.5046355E-01 1.0000000 +Pd F + 1.2462900E+00 1.0000000 +Pd S + 1.2516148E-02 1.0000000 +Pd P + 1.2333333E-02 1.0000000 +END + +basis "Ag_ma-tzvp" SPHERICAL +Ag S + 1.9000000E+01 -0.1660010 + 1.5428200E+01 0.3566510 +Ag S + 6.0553507E+00 1.0000000 +Ag S + 1.4162369E+00 1.0000000 +Ag S + 6.1758636E-01 1.0000000 +Ag S + 1.0474197E-01 1.0000000 +Ag S + 3.7685106E-02 1.0000000 +Ag P + 1.3188180E+01 0.0669287 + 7.7952789E+00 -0.2473524 + 2.0351572E+00 0.4915428 + 9.8093915E-01 0.4974161 +Ag P + 4.4451180E-01 1.0000000 +Ag P + 1.3000000E-01 1.0000000 +Ag P + 4.1200000E-02 1.0000000 +Ag D + 2.5784397E+01 0.0035645 + 1.1396637E+01 -0.0129843 + 2.7345581E+00 0.2410883 + 1.1873584E+00 0.4241233 +Ag D + 4.7316911E-01 1.0000000 +Ag D + 1.6746018E-01 1.0000000 +Ag F + 1.3971100E+00 1.0000000 +Ag S + 1.2561702E-02 1.0000000 +Ag P + 1.3733333E-02 1.0000000 +END + +basis "Cd_ma-tzvp" SPHERICAL +Cd S + 2.0000000E+01 -0.1740120 + 1.6309052E+01 0.3713728 +Cd S + 6.4512710E+00 1.0000000 +Cd S + 1.5350047E+00 1.0000000 +Cd S + 6.8983632E-01 1.0000000 +Cd S + 1.3475721E-01 1.0000000 +Cd S + 4.7416875E-02 1.0000000 +Cd P + 1.4000681E+01 0.0693331 + 8.3094020E+00 -0.2542010 + 2.2020058E+00 0.4920098 + 1.0779246E+00 0.4970212 +Cd P + 5.0111880E-01 1.0000000 +Cd P + 1.6000000E-01 1.0000000 +Cd P + 5.1600000E-02 1.0000000 +Cd D + 3.0380790E+01 0.0032545 + 1.1474552E+01 -0.0142121 + 3.0507395E+00 0.2496176 + 1.3622029E+00 0.4490564 +Cd D + 5.6399410E-01 1.0000000 +Cd D + 2.0916687E-01 1.0000000 +Cd F + 1.5981300E+00 1.0000000 +Cd S + 1.5805625E-02 1.0000000 +Cd P + 1.7200000E-02 1.0000000 +END + +basis "In_ma-tzvp" SPHERICAL +In S + 8.4779277E+02 0.0001243 + 7.2041055E+01 0.0023600 + 4.1061317E+01 -0.0085588 + 1.2407610E+01 0.6295203 +In S + 1.1640317E+01 1.5543429 + 6.3695643E+00 0.6749249 +In S + 1.7063236E+00 1.0000000 +In S + 7.8666968E-01 1.0000000 +In S + 1.6965197E-01 1.0000000 +In S + 6.2074859E-02 1.0000000 +In P + 2.6828137E+02 0.0001154 + 1.4781554E+01 0.0777798 + 8.8041476E+00 -0.2833239 +In P + 2.3717277E+00 0.4789611 + 1.1927065E+00 0.4829382 + 5.8352812E-01 0.1684388 +In P + 2.3280968E-01 1.0000000 +In P + 8.8674065E-02 1.0000000 +In P + 3.3598828E-02 1.0000000 +In D + 9.4282575E+01 0.0004365 + 1.9716431E+01 0.6391875 + 1.9600107E+01 -0.6466312 + 3.5643187E+00 0.2118758 + 1.7017801E+00 0.4212932 + 7.6456616E-01 0.3841813 +In D + 3.1826766E-01 1.0000000 +In D + 1.0000000E-01 1.0000000 +In F + 2.6415991E-01 1.0000000 +In F + 9.0000000E-01 1.0000000 +In S + 2.0691620E-02 1.0000000 +In P + 1.1199609E-02 1.0000000 +END + +basis "Sn_ma-tzvp" SPHERICAL +Sn S + 1.5770716E+03 0.0001704 + 2.3526601E+02 0.0008147 + 3.8206331E+01 -0.0039058 + 1.3097032E+01 0.5324592 +Sn S + 1.1681493E+01 1.5435287 + 5.9647604E+00 0.7642151 +Sn S + 1.8891071E+00 1.0000000 +Sn S + 8.8514081E-01 1.0000000 +Sn S + 2.0500105E-01 1.0000000 +Sn S + 7.6748551E-02 1.0000000 +Sn P + 2.2155767E+02 0.0003113 + 2.1084021E+01 0.0311081 + 8.7600139E+00 -0.2757156 +Sn P + 2.5912910E+00 0.4591233 + 1.3426801E+00 0.4968287 + 6.7732736E-01 0.1896238 +Sn P + 2.9418757E-01 1.0000000 +Sn P + 1.1863762E-01 1.0000000 +Sn P + 4.6215751E-02 1.0000000 +Sn D + 1.0833210E+02 0.0004656 + 2.3703937E+01 0.0540632 + 2.2339844E+01 -0.0589288 + 4.0874834E+00 0.1958850 + 1.9737354E+00 0.4230180 + 9.0158258E-01 0.3925272 +Sn D + 3.8237154E-01 1.0000000 +Sn D + 1.2000000E-01 1.0000000 +Sn F + 2.9392849E-01 1.0000000 +Sn F + 1.0000000E+00 1.0000000 +Sn S + 2.5582850E-02 1.0000000 +Sn P + 1.5405250E-02 1.0000000 +END + +basis "Sb_ma-tzvp" SPHERICAL +Sb S + 1.6124200E+03 0.0002854 + 2.3884452E+02 0.0013394 + 2.3998119E+01 -0.0493882 + 1.5193124E+01 0.4339223 +Sb S + 1.1736410E+01 0.9212552 + 6.5259775E+00 0.7923528 +Sb S + 2.0247452E+00 1.0000000 +Sb S + 9.7113419E-01 1.0000000 +Sb S + 2.4254334E-01 1.0000000 +Sb S + 9.2206608E-02 1.0000000 +Sb P + 2.1568393E+02 0.0002605 + 1.6374479E+01 0.0737280 + 9.7216283E+00 -0.2723003 +Sb P + 2.7982643E+00 0.4647269 + 1.4711045E+00 0.5036424 + 7.5165385E-01 0.1870667 +Sb P + 3.3168700E-01 1.0000000 +Sb P + 1.3931606E-01 1.0000000 +Sb P + 5.6399308E-02 1.0000000 +Sb D + 1.1590312E+02 0.0005314 + 3.0474234E+01 0.0059411 + 1.8228418E+01 -0.0105637 + 4.3291457E+00 0.2034818 + 2.1294818E+00 0.4274838 + 9.9682637E-01 0.3853956 +Sb D + 4.3347240E-01 1.0000000 +Sb D + 1.4000000E-01 1.0000000 +Sb F + 3.2369706E-01 1.0000000 +Sb F + 1.1000000E+00 1.0000000 +Sb S + 3.0735536E-02 1.0000000 +Sb P + 1.8799769E-02 1.0000000 +END + +basis "Te_ma-tzvp" SPHERICAL +Te S + 6.2132002E+03 0.0001739 + 9.2089640E+02 0.0011934 + 1.9928043E+02 0.0036257 + 2.4774233E+01 -0.0597910 + 1.4838199E+01 0.9594320 +Te S + 1.2278762E+01 0.7594243 + 6.3807846E+00 0.3533169 +Te S + 2.2228405E+00 1.0000000 +Te S + 1.0776043E+00 1.0000000 +Te S + 2.8136649E-01 1.0000000 +Te S + 1.0781573E-01 1.0000000 +Te P + 2.0429401E+02 0.0004061 + 1.8208759E+01 0.0602555 + 9.9211024E+00 -0.2749167 +Te P + 3.1441529E+00 0.4315485 + 1.7220884E+00 0.5540308 + 8.9098946E-01 0.2408731 +Te P + 3.9804720E-01 1.0000000 +Te P + 1.6538785E-01 1.0000000 +Te P + 6.5082696E-02 1.0000000 +Te D + 1.2151055E+02 0.0006349 + 3.2968794E+01 0.0061812 + 1.9249862E+01 -0.0088930 + 4.7198407E+00 0.2015988 + 2.3428061E+00 0.4297605 + 1.1135379E+00 0.3824713 +Te D + 4.9200062E-01 1.0000000 +Te D + 1.6000000E-01 1.0000000 +Te F + 3.8255757E-01 1.0000000 +Te F + 1.8500000E+00 1.0000000 +Te S + 3.5938578E-02 1.0000000 +Te P + 2.1694232E-02 1.0000000 +END + +basis "I_ma-tzvp" SPHERICAL +I S + 5.8995792E+03 0.0002419 + 8.9854239E+02 0.0015474 + 2.0037238E+02 0.0042837 + 3.1418054E+01 -0.0394179 + 1.5645988E+01 0.9608669 +I S + 1.1815742E+01 0.7596152 + 6.4614458E+00 0.4249550 +I S + 2.3838068E+00 1.0000000 +I S + 1.1712090E+00 1.0000000 +I S + 3.2115876E-01 1.0000000 +I S + 1.2387919E-01 1.0000000 +I P + 1.9730031E+02 0.0007395 + 2.0061411E+01 0.0661685 + 9.7631460E+00 -0.2855466 +I P + 1.2984317E+01 -0.0490962 + 3.6199503E+00 0.3891443 + 2.0232273E+00 0.6561082 + 1.0367491E+00 0.3180355 +I P + 4.5937816E-01 1.0000000 +I P + 1.9116533E-01 1.0000000 +I P + 7.4878813E-02 1.0000000 +I D + 1.1912672E+02 0.0008260 + 3.3404240E+01 0.0068378 + 1.7805918E+01 -0.0103082 + 4.8990510E+00 0.2267046 + 2.4516753E+00 0.4418011 + 1.1820693E+00 0.3677547 +I D + 5.2923110E-01 1.0000000 +I D + 1.7000000E-01 1.0000000 +I F + 4.4141808E-01 1.0000000 +I F + 2.1800000E+00 1.0000000 +I S + 4.1293065E-02 1.0000000 +I P + 2.4959604E-02 1.0000000 +END + +basis "Xe_ma-tzvp" SPHERICAL +Xe S + 6.4202482E+03 0.0002509 + 9.8354531E+02 0.0016252 + 2.1943881E+02 0.0046037 + 2.3012588E+01 -0.1469871 + 1.8048324E+01 0.5752487 +Xe S + 1.1752550E+01 0.6603842 + 6.2390917E+00 0.3847052 +Xe S + 2.6257211E+00 1.0000000 +Xe S + 1.2905043E+00 1.0000000 +Xe S + 3.6204185E-01 1.0000000 +Xe S + 1.4069888E-01 1.0000000 +Xe P + 1.9381433E+02 0.0009539 + 2.1725228E+01 0.0573934 + 9.8891606E+00 -0.2797427 +Xe P + 1.3960684E+01 -0.0509502 + 4.0928947E+00 0.3666921 + 2.2546815E+00 0.7261946 + 1.1546596E+00 0.3555587 +Xe P + 5.2321923E-01 1.0000000 +Xe P + 2.1945570E-01 1.0000000 +Xe P + 8.6158997E-02 1.0000000 +Xe D + 1.3560300E+02 0.0008187 + 3.8727063E+01 0.0060898 + 1.5377328E+01 -0.0092783 + 5.2602538E+00 0.2289079 + 2.6590627E+00 0.4443441 + 1.2938205E+00 0.3602948 +Xe D + 5.8050830E-01 1.0000000 +Xe D + 1.8000000E-01 1.0000000 +Xe F + 4.9652793E-01 1.0000000 +Xe F + 2.5000000E+00 1.0000000 +Xe S + 4.6899627E-02 1.0000000 +Xe P + 2.8719666E-02 1.0000000 +END + +basis "Cs_ma-tzvp" SPHERICAL +Cs S + 5.8778113E+00 0.1285999 + 4.3631538E+00 -0.3463257 + 1.8048475E+00 0.6993064 +Cs S + 3.7485237E-01 1.0000000 +Cs S + 1.6384859E-01 1.0000000 +Cs S + 2.7230462E-02 1.0000000 +Cs S + 1.1991533E-02 1.0000000 +Cs P + 4.2751856E+00 0.0457231 + 1.9656663E+00 -0.2501996 + 4.7689195E-01 0.5566085 + 2.1529750E-01 0.5821855 +Cs P + 9.1450850E-02 1.0000000 +Cs P + 1.7592078E-02 1.0000000 +Cs D + 2.7941472E-01 1.0000000 +Cs D + 6.2419810E-02 1.0000000 +Cs D + 1.5987870E-02 1.0000000 +Cs S + 3.9971777E-03 1.0000000 +Cs P + 5.8640262E-03 1.0000000 +END + +basis "Ba_ma-tzvp" SPHERICAL +Ba S + 6.0000000E+00 -0.5658717 + 4.9822082E+00 0.9751477 +Ba S + 2.1451944E+00 1.0000000 +Ba S + 4.1486174E-01 1.0000000 +Ba S + 1.9214757E-01 1.0000000 +Ba S + 4.8465890E-02 1.0000000 +Ba S + 2.0138299E-02 1.0000000 +Ba P + 5.5000000E+00 -0.4458631 + 4.9017938E+00 0.6775548 + 2.6142685E+00 -0.4601055 + 4.7903395E-01 0.6874961 +Ba P + 1.9415139E-01 1.0000000 +Ba P + 3.4917622E-02 1.0000000 +Ba P + 1.6320066E-02 1.0000000 +Ba D + 9.6631500E-01 -0.9089380 + 8.9382800E-01 0.9472400 + 2.7319500E-01 0.3220570 +Ba D + 1.0389100E-01 1.0000000 +Ba D + 3.5578000E-02 1.0000000 +Ba F + 6.5760000E-01 1.0000000 +Ba S + 6.7127663E-03 1.0000000 +Ba P + 5.4400219E-03 1.0000000 +END + +basis "La_ma-tzvp" SPHERICAL +La S + 5.0873990E+00 -0.4417495 + 4.2709780E+00 0.8581247 +La S + 2.1823656E+00 1.0000000 +La S + 4.8966534E-01 1.0000000 +La S + 2.3301675E-01 1.0000000 +La S + 5.5719523E-02 1.0000000 +La S + 2.2854709E-02 1.0000000 +La P + 6.0000000E+00 -0.0113980 + 3.6808192E+00 0.1467504 + 2.3265462E+00 -0.3558182 + 6.4342630E-01 0.4583496 +La P + 3.3584282E-01 1.0000000 +La P + 1.6519052E-01 1.0000000 +La P + 3.5400000E-02 1.0000000 +La D + 1.2675288E+00 -0.1756927 + 8.9395340E-01 0.2513992 + 3.3095767E-01 0.4460327 +La D + 1.3461378E-01 1.0000000 +La D + 5.1441630E-02 1.0000000 +La F + 2.5683000E-01 1.0000000 +La S + 7.6182363E-03 1.0000000 +La P + 1.1800000E-02 1.0000000 +END + +basis "Ce_ma-tzvp" SPHERICAL +Ce S + 6.6920681E+04 0.0000050 + 7.1424190E+03 0.0000620 + 1.1492279E+03 0.0004080 + 6.2604740E+02 0.0000800 + 1.3728130E+02 0.0035590 +Ce S + 3.6643400E+01 1.0000000 +Ce S + 2.5974200E+01 1.0000000 +Ce S + 1.1885900E+01 1.0000000 +Ce S + 3.0284000E+00 1.0000000 +Ce S + 1.5664000E+00 1.0000000 +Ce S + 5.9370000E-01 1.0000000 +Ce S + 2.6300000E-01 1.0000000 +Ce S + 4.9000000E-02 1.0000000 +Ce S + 2.0700000E-02 1.0000000 +Ce P + 1.5406142E+03 -0.0000270 + 3.2703621E+02 -0.0002847 + 1.0960350E+02 -0.0003234 + 2.1538844E+01 -0.0706803 + 1.3193873E+01 0.2480404 + 3.0269443E+00 -0.2585943 +Ce P + 6.4369464E+00 -0.1080950 + 3.8798398E+00 -0.2380332 + 1.9048218E+00 -0.1973603 +Ce P + 1.3440027E+00 1.0000000 +Ce P + 7.5170989E-01 1.0000000 +Ce P + 3.3582029E-01 1.0000000 +Ce P + 1.3679456E-01 1.0000000 +Ce P + 3.4898393E-02 1.0000000 +Ce D + 3.6771570E+02 0.0001200 + 1.0987980E+02 0.0009910 + 3.6021100E+01 0.0077780 + 1.4763700E+01 -0.0629580 + 7.3281000E+00 0.1803420 + 3.9441000E+00 0.4325290 +Ce D + 2.0202000E+00 1.0000000 +Ce D + 9.6490000E-01 1.0000000 +Ce D + 3.2730000E-01 1.0000000 +Ce D + 1.0320000E-01 1.0000000 +Ce F + 1.2348210E+02 0.0015660 + 4.3988100E+01 0.0181010 + 1.9451800E+01 0.0761570 + 8.6013000E+00 0.1926830 + 3.8049000E+00 0.3243320 +Ce F + 1.6176000E+00 1.0000000 +Ce F + 6.3640000E-01 1.0000000 +Ce F + 2.1640000E-01 1.0000000 +Ce G + 3.7110000E-01 1.0000000 +Ce S + 6.9000000E-03 1.0000000 +Ce P + 1.1632798E-02 1.0000000 +END + +basis "Pr_ma-tzvp" SPHERICAL +Pr S + 6.6920681E+04 0.0000080 + 1.0906625E+04 0.0000500 + 2.6354147E+03 0.0002430 + 7.1390510E+02 0.0008760 + 1.4001390E+02 0.0041760 +Pr S + 3.8128000E+01 1.0000000 +Pr S + 2.6985500E+01 1.0000000 +Pr S + 1.2495900E+01 1.0000000 +Pr S + 3.1878000E+00 1.0000000 +Pr S + 1.6451000E+00 1.0000000 +Pr S + 6.1850000E-01 1.0000000 +Pr S + 2.7310000E-01 1.0000000 +Pr S + 5.0600000E-02 1.0000000 +Pr S + 2.1200000E-02 1.0000000 +Pr P + 1.5424278E+03 -0.0000391 + 3.3496908E+02 -0.0003906 + 1.0962343E+02 -0.0008941 + 2.2183079E+01 -0.0706047 + 1.3658163E+01 0.2474759 + 3.0331954E+00 -0.2577626 +Pr P + 6.6047434E+00 -0.1083409 + 3.9695550E+00 -0.2402747 + 1.8876075E+00 -0.1971807 +Pr P + 1.1574042E+00 1.0000000 +Pr P + 7.0703662E-01 1.0000000 +Pr P + 3.2376483E-01 1.0000000 +Pr P + 1.3270288E-01 1.0000000 +Pr P + 3.5682474E-02 1.0000000 +Pr D + 3.5596150E+02 0.0001930 + 1.0714140E+02 0.0015450 + 3.7556200E+01 0.0090040 + 1.5085900E+01 -0.0472960 + 7.3832000E+00 0.2023370 + 3.9795000E+00 0.4353740 +Pr D + 2.0469000E+00 1.0000000 +Pr D + 9.7940000E-01 1.0000000 +Pr D + 3.2960000E-01 1.0000000 +Pr D + 1.0260000E-01 1.0000000 +Pr F + 1.2450830E+02 0.0018850 + 4.4583700E+01 0.0209490 + 1.9873100E+01 0.0852080 + 8.9102000E+00 0.2053120 + 3.9977000E+00 0.3334030 +Pr F + 1.7285000E+00 1.0000000 +Pr F + 6.9360000E-01 1.0000000 +Pr F + 2.4180000E-01 1.0000000 +Pr G + 4.0950000E-01 1.0000000 +Pr S + 7.0666667E-03 1.0000000 +Pr P + 1.1894158E-02 1.0000000 +END + +basis "Nd_ma-tzvp" SPHERICAL +Nd S + 6.7945590E+04 0.0000150 + 9.4044083E+03 0.0001250 + 2.0843177E+03 0.0006100 + 5.8698950E+02 0.0017730 + 1.4294060E+02 0.0053920 +Nd S + 3.9672200E+01 1.0000000 +Nd S + 2.8087800E+01 1.0000000 +Nd S + 1.3056900E+01 1.0000000 +Nd S + 3.3514000E+00 1.0000000 +Nd S + 1.7247000E+00 1.0000000 +Nd S + 6.4270000E-01 1.0000000 +Nd S + 2.8280000E-01 1.0000000 +Nd S + 5.1900000E-02 1.0000000 +Nd S + 2.1700000E-02 1.0000000 +Nd P + 1.5419153E+03 -0.0000720 + 3.3540289E+02 -0.0005863 + 1.0674203E+02 -0.0017010 + 2.2896710E+01 -0.0725583 + 1.4200399E+01 0.2469570 + 3.0867394E+00 -0.2592151 +Nd P + 6.7103596E+00 -0.1088133 + 4.1550368E+00 -0.2407665 + 1.9929223E+00 -0.1904961 +Nd P + 1.1874979E+00 1.0000000 +Nd P + 6.5259340E-01 1.0000000 +Nd P + 2.9362298E-01 1.0000000 +Nd P + 1.1747692E-01 1.0000000 +Nd P + 3.2216083E-02 1.0000000 +Nd D + 3.5096120E+02 0.0002820 + 1.0596210E+02 0.0022220 + 3.8470400E+01 0.0110160 + 1.5482600E+01 -0.0318040 + 7.4260000E+00 0.2239940 + 3.9996000E+00 0.4368740 +Nd D + 2.0642000E+00 1.0000000 +Nd D + 9.8980000E-01 1.0000000 +Nd D + 3.3700000E-01 1.0000000 +Nd D + 1.0510000E-01 1.0000000 +Nd F + 1.2608450E+02 0.0021720 + 4.5167900E+01 0.0235850 + 2.0170000E+01 0.0941420 + 9.0999000E+00 0.2174560 + 4.1085000E+00 0.3396120 +Nd F + 1.7914000E+00 1.0000000 +Nd F + 7.2580000E-01 1.0000000 +Nd F + 2.5620000E-01 1.0000000 +Nd G + 4.3120000E-01 1.0000000 +Nd S + 7.2333333E-03 1.0000000 +Nd P + 1.0738694E-02 1.0000000 +END + +basis "Pm_ma-tzvp" SPHERICAL +Pm S + 6.9642715E+04 0.0000290 + 1.0512976E+04 0.0002170 + 2.3025578E+03 0.0011360 + 6.0417620E+02 0.0036880 + 1.5576230E+02 0.0077630 +Pm S + 4.3085200E+01 1.0000000 +Pm S + 2.7874400E+01 1.0000000 +Pm S + 1.3739500E+01 1.0000000 +Pm S + 3.4869000E+00 1.0000000 +Pm S + 1.7860000E+00 1.0000000 +Pm S + 6.6590000E-01 1.0000000 +Pm S + 2.9190000E-01 1.0000000 +Pm S + 5.3000000E-02 1.0000000 +Pm S + 2.2100000E-02 1.0000000 +Pm P + 1.5418764E+03 -0.0000978 + 3.3604009E+02 -0.0007806 + 1.0656623E+02 -0.0023069 + 2.3811448E+01 -0.0744148 + 1.4908551E+01 0.2449640 + 3.1749165E+00 -0.2634789 +Pm P + 6.8237905E+00 -0.1089026 + 4.2307931E+00 -0.2371858 + 1.8619630E+00 -0.1928173 +Pm P + 9.7760378E-01 1.0000000 +Pm P + 4.8131299E-01 1.0000000 +Pm P + 2.2682634E-01 1.0000000 +Pm P + 8.3616939E-02 1.0000000 +Pm P + 2.9345375E-02 1.0000000 +Pm D + 3.4180600E+02 0.0004350 + 1.0294180E+02 0.0034200 + 3.8223400E+01 0.0149910 + 1.6124600E+01 -0.0114130 + 7.4243000E+00 0.2427630 + 4.0177000E+00 0.4313090 +Pm D + 2.0884000E+00 1.0000000 +Pm D + 1.0041000E+00 1.0000000 +Pm D + 3.4370000E-01 1.0000000 +Pm D + 1.0720000E-01 1.0000000 +Pm F + 1.2665160E+02 0.0026100 + 4.5667200E+01 0.0273310 + 2.0494900E+01 0.1029340 + 9.3103000E+00 0.2272740 + 4.2351000E+00 0.3431310 +Pm F + 1.8604000E+00 1.0000000 +Pm F + 7.5850000E-01 1.0000000 +Pm F + 2.6920000E-01 1.0000000 +Pm G + 4.5190000E-01 1.0000000 +Pm S + 7.3666667E-03 1.0000000 +Pm P + 9.7817917E-03 1.0000000 +END + +basis "Sm_ma-tzvp" SPHERICAL +Sm S + 7.0078171E+04 0.0000970 + 1.0598384E+04 0.0007300 + 2.4138660E+03 0.0035230 + 6.7740310E+02 0.0108730 + 2.0850730E+02 0.0178240 +Sm S + 3.9366300E+01 1.0000000 +Sm S + 2.7987500E+01 1.0000000 +Sm S + 1.4342600E+01 1.0000000 +Sm S + 3.6128000E+00 1.0000000 +Sm S + 1.8452000E+00 1.0000000 +Sm S + 6.8750000E-01 1.0000000 +Sm S + 3.0010000E-01 1.0000000 +Sm S + 5.3900000E-02 1.0000000 +Sm S + 2.2400000E-02 1.0000000 +Sm P + 1.5458173E+03 -0.0001409 + 3.5833098E+02 -0.0010498 + 1.0541095E+02 -0.0038047 + 2.4323693E+01 -0.0757584 + 1.5330017E+01 0.2447156 + 3.2777030E+00 -0.2597782 +Sm P + 7.3871345E+00 -0.1097792 + 4.3824347E+00 -0.2431147 + 1.9204353E+00 -0.1865275 +Sm P + 1.0521153E+00 1.0000000 +Sm P + 5.0532320E-01 1.0000000 +Sm P + 2.2745220E-01 1.0000000 +Sm P + 7.6702409E-02 1.0000000 +Sm P + 2.7281849E-02 1.0000000 +Sm D + 3.9801540E+02 0.0004330 + 1.1554660E+02 0.0038520 + 4.1893700E+01 0.0173240 + 2.0774300E+01 0.0057430 + 7.5304000E+00 0.2599830 + 4.0454000E+00 0.4314780 +Sm D + 2.1012000E+00 1.0000000 +Sm D + 1.0105000E+00 1.0000000 +Sm D + 3.4750000E-01 1.0000000 +Sm D + 1.0830000E-01 1.0000000 +Sm F + 1.2718630E+02 0.0030500 + 4.5939600E+01 0.0311450 + 2.0623400E+01 0.1136240 + 9.3855000E+00 0.2401280 + 4.2790000E+00 0.3476520 +Sm F + 1.8883000E+00 1.0000000 +Sm F + 7.7480000E-01 1.0000000 +Sm F + 2.7760000E-01 1.0000000 +Sm G + 4.6380000E-01 1.0000000 +Sm S + 7.4666667E-03 1.0000000 +Sm P + 9.0939497E-03 1.0000000 +END + +basis "Eu_ma-tzvp" SPHERICAL +Eu S + 7.0059420E+04 0.0000970 + 1.0776235E+04 0.0007070 + 2.4824901E+03 0.0033620 + 7.0215260E+02 0.0102060 + 2.1679260E+02 0.0165970 +Eu S + 4.1495000E+01 1.0000000 +Eu S + 2.9496900E+01 1.0000000 +Eu S + 1.5030900E+01 1.0000000 +Eu S + 3.7772000E+00 1.0000000 +Eu S + 1.9219000E+00 1.0000000 +Eu S + 7.1310000E-01 1.0000000 +Eu S + 3.0970000E-01 1.0000000 +Eu S + 5.4900000E-02 1.0000000 +Eu S + 2.2700000E-02 1.0000000 +Eu P + 1.5454789E+03 -0.0002148 + 3.4879762E+02 -0.0016803 + 1.0552944E+02 -0.0057349 + 2.5617997E+01 -0.0758999 + 1.5784430E+01 0.2446833 + 3.3852871E+00 -0.2630792 +Eu P + 7.4940301E+00 -0.1098342 + 4.5438094E+00 -0.2431171 + 2.0144742E+00 -0.1861341 +Eu P + 1.1083887E+00 1.0000000 +Eu P + 5.1142649E-01 1.0000000 +Eu P + 2.2561415E-01 1.0000000 +Eu P + 7.6000181E-02 1.0000000 +Eu P + 2.7117030E-02 1.0000000 +Eu D + 3.8908410E+02 0.0005340 + 1.1776020E+02 0.0042580 + 4.4986900E+01 0.0171600 + 2.2859900E+01 0.0124270 + 7.8331000E+00 0.2704160 + 4.1134000E+00 0.4452720 +Eu D + 2.0999000E+00 1.0000000 +Eu D + 1.0043000E+00 1.0000000 +Eu D + 3.4220000E-01 1.0000000 +Eu D + 1.0510000E-01 1.0000000 +Eu F + 1.2823410E+02 0.0034240 + 4.6268500E+01 0.0343130 + 2.0736600E+01 0.1231940 + 9.4479000E+00 0.2518240 + 4.3149000E+00 0.3512920 +Eu F + 1.9121000E+00 1.0000000 +Eu F + 7.8970000E-01 1.0000000 +Eu F + 2.8590000E-01 1.0000000 +Eu G + 4.7520000E-01 1.0000000 +Eu S + 7.5666667E-03 1.0000000 +Eu P + 9.0390102E-03 1.0000000 +END + +basis "Gd_ma-tzvp" SPHERICAL +Gd S + 7.0672982E+04 0.0001350 + 1.0580420E+04 0.0010060 + 2.4672196E+03 0.0046050 + 7.1030550E+02 0.0135770 + 2.2369340E+02 0.0209150 +Gd S + 4.2884500E+01 1.0000000 +Gd S + 3.0595200E+01 1.0000000 +Gd S + 1.5792300E+01 1.0000000 +Gd S + 3.9598000E+00 1.0000000 +Gd S + 2.0077000E+00 1.0000000 +Gd S + 7.4940000E-01 1.0000000 +Gd S + 3.2410000E-01 1.0000000 +Gd S + 5.7800000E-02 1.0000000 +Gd S + 2.3700000E-02 1.0000000 +Gd P + 1.5475177E+03 -0.0002748 + 3.4104355E+02 -0.0022028 + 1.0044809E+02 -0.0074993 + 2.5638724E+01 -0.0756329 + 1.5897630E+01 0.2444893 + 3.5643309E+00 -0.2640016 +Gd P + 8.3793353E+00 -0.1101685 + 4.7567465E+00 -0.2431026 + 2.1155438E+00 -0.1858976 +Gd P + 1.2378242E+00 1.0000000 +Gd P + 5.7874986E-01 1.0000000 +Gd P + 2.5295715E-01 1.0000000 +Gd P + 7.8345762E-02 1.0000000 +Gd P + 2.8325755E-02 1.0000000 +Gd D + 4.0609940E+02 0.0006550 + 1.2242050E+02 0.0053410 + 4.6367900E+01 0.0221800 + 2.0728900E+01 0.0296300 + 7.9773000E+00 0.2882700 + 4.1175000E+00 0.4496780 +Gd D + 2.0783000E+00 1.0000000 +Gd D + 9.8880000E-01 1.0000000 +Gd D + 3.3890000E-01 1.0000000 +Gd D + 1.0370000E-01 1.0000000 +Gd F + 1.2870520E+02 0.0039700 + 4.6564700E+01 0.0387350 + 2.0888200E+01 0.1339580 + 9.5233000E+00 0.2628350 + 4.3476000E+00 0.3539110 +Gd F + 1.9241000E+00 1.0000000 +Gd F + 7.9260000E-01 1.0000000 +Gd F + 2.8550000E-01 1.0000000 +Gd G + 4.7570000E-01 1.0000000 +Gd S + 7.9000000E-03 1.0000000 +Gd P + 9.4419185E-03 1.0000000 +END + +basis "Tb_ma-tzvp" SPHERICAL +Tb S + 7.2672982E+04 0.0001450 + 1.0989467E+04 0.0010810 + 2.5271175E+03 0.0050610 + 7.2101020E+02 0.0147270 + 2.2691820E+02 0.0220290 +Tb S + 4.6084600E+01 1.0000000 +Tb S + 3.0515700E+01 1.0000000 +Tb S + 1.5763200E+01 1.0000000 +Tb S + 4.0394000E+00 1.0000000 +Tb S + 2.0660000E+00 1.0000000 +Tb S + 7.4960000E-01 1.0000000 +Tb S + 3.2390000E-01 1.0000000 +Tb S + 5.6100000E-02 1.0000000 +Tb S + 2.3100000E-02 1.0000000 +Tb P + 1.4967406E+03 -0.0003525 + 3.3667225E+02 -0.0027803 + 9.5107797E+01 -0.0097272 + 2.6173983E+01 -0.0759752 + 1.6574199E+01 0.2443838 + 3.7589776E+00 -0.2637992 +Tb P + 8.9860567E+00 -0.1119571 + 4.9587485E+00 -0.2421936 + 2.0850169E+00 -0.1856974 +Tb P + 1.3118797E+00 1.0000000 +Tb P + 6.0093829E-01 1.0000000 +Tb P + 2.6272370E-01 1.0000000 +Tb P + 7.9998395E-02 1.0000000 +Tb P + 2.9116324E-02 1.0000000 +Tb D + 4.1083070E+02 0.0008490 + 1.2383550E+02 0.0069370 + 4.7013100E+01 0.0285330 + 2.0298900E+01 0.0503420 + 8.0138000E+00 0.3016330 + 4.0855000E+00 0.4481780 +Tb D + 2.0516000E+00 1.0000000 +Tb D + 9.8380000E-01 1.0000000 +Tb D + 3.4200000E-01 1.0000000 +Tb D + 1.0580000E-01 1.0000000 +Tb F + 1.2896660E+02 0.0045880 + 4.6786100E+01 0.0435630 + 2.1002100E+01 0.1448800 + 9.5773000E+00 0.2724300 + 4.3716000E+00 0.3536520 +Tb F + 1.9343000E+00 1.0000000 +Tb F + 7.9600000E-01 1.0000000 +Tb F + 2.8660000E-01 1.0000000 +Tb G + 4.7760000E-01 1.0000000 +Tb S + 7.7000000E-03 1.0000000 +Tb P + 9.7054413E-03 1.0000000 +END + +basis "Dy_ma-tzvp" SPHERICAL +Dy S + 7.8529743E+04 0.0001380 + 1.1854699E+04 0.0010330 + 2.7199807E+03 0.0048610 + 7.7240360E+02 0.0143400 + 2.4203200E+02 0.0216200 +Dy S + 4.8356200E+01 1.0000000 +Dy S + 3.1880600E+01 1.0000000 +Dy S + 1.6860900E+01 1.0000000 +Dy S + 4.2155000E+00 1.0000000 +Dy S + 2.1287000E+00 1.0000000 +Dy S + 7.8890000E-01 1.0000000 +Dy S + 3.3830000E-01 1.0000000 +Dy S + 5.8100000E-02 1.0000000 +Dy S + 2.3800000E-02 1.0000000 +Dy P + 1.3587956E+03 -0.0005412 + 3.1430077E+02 -0.0038200 + 9.6833600E+01 -0.0116595 + 2.6794921E+01 -0.0713622 + 1.6402757E+01 0.2416099 + 3.7814597E+00 -0.2692786 +Dy P + 1.1024274E+01 -0.1177630 + 5.4163926E+00 -0.2442195 + 2.0677311E+00 -0.1794789 +Dy P + 1.5508876E+00 1.0000000 +Dy P + 7.0008701E-01 1.0000000 +Dy P + 3.0001064E-01 1.0000000 +Dy P + 9.3510529E-02 1.0000000 +Dy P + 3.2387495E-02 1.0000000 +Dy D + 4.0980320E+02 0.0010460 + 1.2371040E+02 0.0084480 + 4.7097600E+01 0.0339450 + 2.0120200E+01 0.0633130 + 8.1571000E+00 0.3105420 + 4.1474000E+00 0.4432760 +Dy D + 2.0825000E+00 1.0000000 +Dy D + 9.9980000E-01 1.0000000 +Dy D + 3.2020000E-01 1.0000000 +Dy D + 9.1300000E-02 1.0000000 +Dy F + 1.2962740E+02 0.0052520 + 4.7172700E+01 0.0484900 + 2.1158600E+01 0.1547520 + 9.6381000E+00 0.2811700 + 4.3953000E+00 0.3538280 +Dy F + 1.9426000E+00 1.0000000 +Dy F + 7.9800000E-01 1.0000000 +Dy F + 2.8660000E-01 1.0000000 +Dy G + 4.7820000E-01 1.0000000 +Dy S + 7.9333333E-03 1.0000000 +Dy P + 1.0795832E-02 1.0000000 +END + +basis "Ho_ma-tzvp" SPHERICAL +Ho S + 8.6373955E+04 0.0000780 + 1.3014200E+04 0.0005880 + 2.9742417E+03 0.0028010 + 8.4077100E+02 0.0083640 + 2.5812230E+02 0.0134190 +Ho S + 4.9764800E+01 1.0000000 +Ho S + 3.5546300E+01 1.0000000 +Ho S + 1.8129000E+01 1.0000000 +Ho S + 4.4456000E+00 1.0000000 +Ho S + 2.2170000E+00 1.0000000 +Ho S + 8.3290000E-01 1.0000000 +Ho S + 3.5440000E-01 1.0000000 +Ho S + 5.9700000E-02 1.0000000 +Ho S + 2.4400000E-02 1.0000000 +Ho P + 1.3329863E+03 -0.0006989 + 3.1440688E+02 -0.0047443 + 9.7911719E+01 -0.0141647 + 2.7909962E+01 -0.0676589 + 1.6545097E+01 0.2390892 + 3.9331568E+00 -0.2841945 +Ho P + 1.1734113E+01 -0.1290359 + 5.7259587E+00 -0.2287501 + 2.1474252E+00 -0.1772415 +Ho P + 1.9836135E+00 1.0000000 +Ho P + 8.4599264E-01 1.0000000 +Ho P + 3.5904663E-01 1.0000000 +Ho P + 1.2780582E-01 1.0000000 +Ho P + 3.8623979E-02 1.0000000 +Ho D + 4.5444040E+02 0.0010650 + 1.3741230E+02 0.0087540 + 5.2693600E+01 0.0358960 + 2.2603700E+01 0.0768480 + 8.7808000E+00 0.2922730 + 4.3752000E+00 0.4570920 +Ho D + 2.1022000E+00 1.0000000 +Ho D + 9.0730000E-01 1.0000000 +Ho D + 3.1720000E-01 1.0000000 +Ho D + 9.7500000E-02 1.0000000 +Ho F + 1.3646780E+02 0.0052300 + 4.9569200E+01 0.0484490 + 2.2247100E+01 0.1562080 + 1.0135900E+01 0.2823840 + 4.6186000E+00 0.3538810 +Ho F + 2.0375000E+00 1.0000000 +Ho F + 8.3430000E-01 1.0000000 +Ho F + 2.9790000E-01 1.0000000 +Ho G + 4.9850000E-01 1.0000000 +Ho S + 8.1333333E-03 1.0000000 +Ho P + 1.2874660E-02 1.0000000 +END + +basis "Er_ma-tzvp" SPHERICAL +Er S + 8.9904835E+04 0.0000630 + 1.3532874E+04 0.0004730 + 3.0873042E+03 0.0022540 + 8.7018760E+02 0.0067060 + 2.6342620E+02 0.0108820 +Er S + 5.2414100E+01 1.0000000 +Er S + 3.7438700E+01 1.0000000 +Er S + 1.8930000E+01 1.0000000 +Er S + 4.6293000E+00 1.0000000 +Er S + 2.3028000E+00 1.0000000 +Er S + 8.6460000E-01 1.0000000 +Er S + 3.6610000E-01 1.0000000 +Er S + 6.0500000E-02 1.0000000 +Er S + 2.4700000E-02 1.0000000 +Er P + 1.3137192E+03 -0.0008509 + 3.1762634E+02 -0.0056332 + 1.0072062E+02 -0.0159281 + 3.1085412E+01 -0.0562679 + 1.6701242E+01 0.2340558 + 4.4544611E+00 -0.3082191 +Er P + 1.1957197E+01 -0.1460630 + 6.1128678E+00 -0.2136200 + 2.3709039E+00 -0.1772509 +Er P + 2.6407536E+00 1.0000000 +Er P + 1.0370364E+00 1.0000000 +Er P + 4.4469224E-01 1.0000000 +Er P + 1.7406437E-01 1.0000000 +Er P + 6.8583627E-02 1.0000000 +Er P + 2.6118405E-02 1.0000000 +Er D + 4.5600080E+02 0.0014180 + 1.3815230E+02 0.0115860 + 5.3204400E+01 0.0468490 + 2.2681500E+01 0.1040830 + 8.9971000E+00 0.2884340 + 4.4298000E+00 0.4498330 +Er D + 2.1154000E+00 1.0000000 +Er D + 9.0920000E-01 1.0000000 +Er D + 3.1100000E-01 1.0000000 +Er D + 9.3300000E-02 1.0000000 +Er F + 1.3795750E+02 0.0052180 + 4.9673200E+01 0.0480470 + 2.2275400E+01 0.1636340 + 1.0212300E+01 0.2894830 + 4.6589000E+00 0.3537420 +Er F + 2.0551000E+00 1.0000000 +Er F + 8.4060000E-01 1.0000000 +Er F + 2.9960000E-01 1.0000000 +Er G + 5.0180000E-01 1.0000000 +Er S + 8.2333333E-03 1.0000000 +Er P + 8.7061351E-03 1.0000000 +END + +basis "Tm_ma-tzvp" SPHERICAL +Tm S + 9.1965741E+04 0.0000560 + 1.3821718E+04 0.0004200 + 3.1439393E+03 0.0020100 + 8.8203480E+02 0.0059310 + 2.6183820E+02 0.0096710 +Tm S + 5.5310800E+01 1.0000000 +Tm S + 3.9507700E+01 1.0000000 +Tm S + 1.9625100E+01 1.0000000 +Tm S + 4.8195000E+00 1.0000000 +Tm S + 2.3954000E+00 1.0000000 +Tm S + 8.9260000E-01 1.0000000 +Tm S + 3.7650000E-01 1.0000000 +Tm S + 6.1500000E-02 1.0000000 +Tm S + 2.5000000E-02 1.0000000 +Tm P + 1.4162116E+03 -0.0009559 + 3.6466774E+02 -0.0055853 + 1.2432162E+02 -0.0161817 + 4.2452195E+01 -0.0365599 + 1.4730545E+01 0.2371294 + 5.4481245E+00 -0.3057234 +Tm P + 1.1991772E+01 -0.1525167 + 9.8698236E+00 -0.2031156 + 2.0053929E+00 -0.1962184 +Tm P + 3.5694494E+00 1.0000000 +Tm P + 1.3379669E+00 1.0000000 +Tm P + 5.7929408E-01 1.0000000 +Tm P + 2.3696110E-01 1.0000000 +Tm P + 7.6512597E-02 1.0000000 +Tm P + 2.8346700E-02 1.0000000 +Tm D + 4.6275630E+02 0.0015900 + 1.4026880E+02 0.0128920 + 5.4038900E+01 0.0514160 + 2.2993700E+01 0.1127030 + 9.1744000E+00 0.2947910 + 4.4985000E+00 0.4463680 +Tm D + 2.1434000E+00 1.0000000 +Tm D + 9.1950000E-01 1.0000000 +Tm D + 3.1310000E-01 1.0000000 +Tm D + 9.3400000E-02 1.0000000 +Tm F + 1.3945920E+02 0.0059800 + 5.0468800E+01 0.0537360 + 2.2646900E+01 0.1723870 + 1.0346700E+01 0.2955520 + 4.7136000E+00 0.3524380 +Tm F + 2.0773000E+00 1.0000000 +Tm F + 8.4900000E-01 1.0000000 +Tm F + 3.0230000E-01 1.0000000 +Tm G + 5.0660000E-01 1.0000000 +Tm S + 8.3333333E-03 1.0000000 +Tm P + 9.4488999E-03 1.0000000 +END + +basis "Yb_ma-tzvp" SPHERICAL +Yb S + 9.1972903E+04 0.0000510 + 1.3787371E+04 0.0003860 + 3.1236135E+03 0.0018440 + 8.7147540E+02 0.0053560 + 2.5046300E+02 0.0088590 +Yb S + 5.8282700E+01 1.0000000 +Yb S + 4.1630500E+01 1.0000000 +Yb S + 2.0216400E+01 1.0000000 +Yb S + 4.9972000E+00 1.0000000 +Yb S + 2.4822000E+00 1.0000000 +Yb S + 9.1790000E-01 1.0000000 +Yb S + 3.8530000E-01 1.0000000 +Yb S + 6.1400000E-02 1.0000000 +Yb S + 2.5000000E-02 1.0000000 +Yb P + 1.4975567E+03 -0.0010183 + 3.7504101E+02 -0.0060919 + 1.2869727E+02 -0.0170777 + 4.5270759E+01 -0.0356555 + 1.4906971E+01 0.2373223 + 5.6450858E+00 -0.3055969 +Yb P + 1.2274108E+01 -0.1525214 + 1.0695631E+01 -0.2024349 + 2.0359782E+00 -0.1962105 +Yb P + 3.6752106E+00 1.0000000 +Yb P + 1.3296961E+00 1.0000000 +Yb P + 5.5338966E-01 1.0000000 +Yb P + 2.2382350E-01 1.0000000 +Yb P + 6.8350468E-02 1.0000000 +Yb P + 2.5355671E-02 1.0000000 +Yb D + 4.6976060E+02 0.0019840 + 1.4261280E+02 0.0160130 + 5.5126700E+01 0.0631530 + 2.3441500E+01 0.1378000 + 9.4951000E+00 0.2854980 + 4.5792000E+00 0.4383090 +Yb D + 2.1646000E+00 1.0000000 +Yb D + 9.2380000E-01 1.0000000 +Yb D + 3.1070000E-01 1.0000000 +Yb D + 9.1400000E-02 1.0000000 +Yb F + 1.4202930E+02 0.0059570 + 5.1086200E+01 0.0531800 + 2.2874100E+01 0.1780760 + 1.0502500E+01 0.3006000 + 4.7872000E+00 0.3503420 +Yb F + 2.1088000E+00 1.0000000 +Yb F + 8.6090000E-01 1.0000000 +Yb F + 3.0600000E-01 1.0000000 +Yb G + 5.1330000E-01 1.0000000 +Yb S + 8.3333333E-03 1.0000000 +Yb P + 8.4518903E-03 1.0000000 +END + +basis "Lu_ma-tzvp" SPHERICAL +Lu S + 9.5169767E+04 0.0000220 + 1.5488403E+04 0.0001450 + 3.7762335E+03 0.0006510 + 1.0790501E+03 0.0020380 + 2.6895380E+02 0.0051270 +Lu S + 6.3467900E+01 1.0000000 +Lu S + 4.5133200E+01 1.0000000 +Lu S + 2.1456800E+01 1.0000000 +Lu S + 5.3483000E+00 1.0000000 +Lu S + 2.6778000E+00 1.0000000 +Lu S + 1.0287000E+00 1.0000000 +Lu S + 4.4080000E-01 1.0000000 +Lu S + 7.9100000E-02 1.0000000 +Lu S + 3.1300000E-02 1.0000000 +Lu P + 1.5005317E+03 -0.0010193 + 3.8239749E+02 -0.0059476 + 1.3299970E+02 -0.0162652 + 4.6110032E+01 -0.0356238 + 1.5583529E+01 0.2370917 + 5.7856677E+00 -0.3067098 +Lu P + 1.2333734E+01 -0.1531303 + 1.1080331E+01 -0.2030066 + 2.0341747E+00 -0.1945836 +Lu P + 3.7823361E+00 1.0000000 +Lu P + 1.3682592E+00 1.0000000 +Lu P + 5.7288206E-01 1.0000000 +Lu P + 2.2793165E-01 1.0000000 +Lu P + 8.1403918E-02 1.0000000 +Lu P + 2.9091072E-02 1.0000000 +Lu D + 4.8452750E+02 0.0022860 + 1.4666550E+02 0.0186290 + 5.6377900E+01 0.0740880 + 2.3671100E+01 0.1615540 + 9.4401000E+00 0.3080910 + 4.3712000E+00 0.4483340 +Lu D + 1.9580000E+00 1.0000000 +Lu D + 7.2720000E-01 1.0000000 +Lu D + 2.4600000E-01 1.0000000 +Lu D + 7.4400000E-02 1.0000000 +Lu F + 1.7515590E+02 0.0041020 + 6.2890900E+01 0.0390860 + 2.8362400E+01 0.1470440 + 1.3247800E+01 0.2710920 + 6.1440000E+00 0.3456650 +Lu F + 2.7623000E+00 1.0000000 +Lu F + 1.1574000E+00 1.0000000 +Lu F + 4.2440000E-01 1.0000000 +Lu G + 7.0090000E-01 1.0000000 +Lu S + 1.0433333E-02 1.0000000 +Lu P + 9.6970239E-03 1.0000000 +END + +basis "Hf_ma-tzvp" SPHERICAL +Hf S + 2.4000000E+01 0.1936945 + 1.6000000E+01 -3.5064631 + 1.4400000E+01 4.3082581 + 1.0304505E+01 -0.9104581 +Hf S + 3.8426511E+00 1.0000000 +Hf S + 9.3296029E-01 1.0000000 +Hf S + 4.2615321E-01 1.0000000 +Hf S + 9.3366560E-02 1.0000000 +Hf S + 3.5532895E-02 1.0000000 +Hf P + 1.7000000E+01 -0.0303165 + 1.1738072E+01 0.1013928 + 4.9203967E+00 -0.2822792 + 1.1251726E+00 0.5203201 +Hf P + 5.4220114E-01 1.0000000 +Hf P + 2.5659448E-01 1.0000000 +Hf P + 6.5000000E-02 1.0000000 +Hf D + 3.9820623E+00 -0.0424460 + 1.3077988E+00 0.1840923 + 5.3272310E-01 0.4148442 +Hf D + 2.0564954E-01 1.0000000 +Hf D + 7.3099859E-02 1.0000000 +Hf F + 3.1547000E-01 1.0000000 +Hf S + 1.1844298E-02 1.0000000 +Hf P + 2.1666667E-02 1.0000000 +END + +basis "Ta_ma-tzvp" SPHERICAL +Ta S + 2.4473651E+01 0.2059032 + 1.8721373E+01 -0.7467080 + 1.1500000E+01 3.4071364 + 1.0350000E+01 -2.8175488 +Ta S + 3.8436180E+00 1.0000000 +Ta S + 1.0202266E+00 1.0000000 +Ta S + 4.6774782E-01 1.0000000 +Ta S + 1.0323187E-01 1.0000000 +Ta S + 3.8674461E-02 1.0000000 +Ta P + 1.7000000E+01 -0.0325773 + 1.2008187E+01 0.1033629 + 5.0278761E+00 -0.2852652 + 1.1937124E+00 0.5179014 +Ta P + 5.7889707E-01 1.0000000 +Ta P + 2.7225199E-01 1.0000000 +Ta P + 6.5000000E-02 1.0000000 +Ta D + 3.9738796E+00 -0.0527993 + 1.4528885E+00 0.1855832 + 6.1042909E-01 0.4295907 +Ta D + 2.4216277E-01 1.0000000 +Ta D + 8.7909318E-02 1.0000000 +Ta F + 3.7386000E-01 1.0000000 +Ta S + 1.2891487E-02 1.0000000 +Ta P + 2.1666667E-02 1.0000000 +END + +basis "W_ma-tzvp" SPHERICAL +W S + 3.0000000E+01 0.3224648 + 2.7000000E+01 -0.4669226 + 1.3078046E+01 0.4269956 +W S + 4.8100450E+00 1.0000000 +W S + 9.8497804E-01 1.0000000 +W S + 4.4910485E-01 1.0000000 +W S + 1.1448353E-01 1.0000000 +W S + 4.1720422E-02 1.0000000 +W P + 1.7000000E+01 -0.0378178 + 1.2431973E+01 0.1090567 + 5.1586218E+00 -0.2939996 + 1.2801455E+00 0.5156073 +W P + 6.2856791E-01 1.0000000 +W P + 2.9380424E-01 1.0000000 +W P + 6.5000000E-02 1.0000000 +W D + 7.4064737E+00 0.0869940 + 5.9026269E+00 -0.1766754 + 1.2984757E+00 0.5514570 + 5.7153509E-01 0.9531360 +W D + 2.3845527E-01 1.0000000 +W D + 9.1144267E-02 1.0000000 +W F + 4.3199000E-01 1.0000000 +W S + 1.3906807E-02 1.0000000 +W P + 2.1666667E-02 1.0000000 +END + +basis "Re_ma-tzvp" SPHERICAL +Re S + 3.0000000E+01 0.3178072 + 2.7000000E+01 -0.4649232 + 1.3078046E+01 0.4572364 +Re S + 5.0352713E+00 1.0000000 +Re S + 1.0482706E+00 1.0000000 +Re S + 4.7708773E-01 1.0000000 +Re S + 1.2225857E-01 1.0000000 +Re S + 4.4007401E-02 1.0000000 +Re P + 1.8000000E+01 -0.0268910 + 1.2318606E+01 0.0997115 + 5.3719235E+00 -0.2928940 + 1.3506647E+00 0.5146630 +Re P + 6.6212817E-01 1.0000000 +Re P + 3.1071385E-01 1.0000000 +Re P + 7.0000000E-02 1.0000000 +Re D + 7.7352878E+00 0.0839018 + 6.0949444E+00 -0.1772226 + 1.3871105E+00 0.5523826 + 6.2324028E-01 0.9198011 +Re D + 2.6517329E-01 1.0000000 +Re D + 1.0321097E-01 1.0000000 +Re F + 4.8989000E-01 1.0000000 +Re S + 1.4669134E-02 1.0000000 +Re P + 2.3333333E-02 1.0000000 +END + +basis "Os_ma-tzvp" SPHERICAL +Os S + 3.0000000E+01 0.3221300 + 2.7000000E+01 -0.4792292 + 1.3524730E+01 0.4746595 +Os S + 5.2402883E+00 1.0000000 +Os S + 1.1306661E+00 1.0000000 +Os S + 5.1689967E-01 1.0000000 +Os S + 1.3222954E-01 1.0000000 +Os S + 4.7220319E-02 1.0000000 +Os P + 1.5500000E+01 0.1601646 + 1.4000000E+01 -0.2320152 + 5.5458290E+00 0.2977259 + 1.4139502E+00 -0.5425324 +Os P + 6.8136687E-01 1.0000000 +Os P + 3.0911453E-01 1.0000000 +Os P + 5.2000000E-02 1.0000000 +Os D + 8.2945059E+00 0.0696482 + 6.3060397E+00 -0.1644423 + 1.4890109E+00 0.5515454 + 6.7315391E-01 0.8846137 +Os D + 2.8590805E-01 1.0000000 +Os D + 1.1058012E-01 1.0000000 +Os F + 5.5065000E-01 1.0000000 +Os S + 1.5740106E-02 1.0000000 +Os P + 1.7333333E-02 1.0000000 +END + +basis "Ir_ma-tzvp" SPHERICAL +Ir S + 3.0000000E+01 0.3079790 + 2.7000000E+01 -0.4672636 + 1.3961974E+01 0.4716100 +Ir S + 5.3956978E+00 1.0000000 +Ir S + 1.2149129E+00 1.0000000 +Ir S + 5.5885744E-01 1.0000000 +Ir S + 1.4097974E-01 1.0000000 +Ir S + 5.0021925E-02 1.0000000 +Ir P + 1.5902664E+01 -0.1629072 + 1.4415831E+01 0.2348321 + 5.7597609E+00 -0.3030534 + 1.5008913E+00 0.5551298 +Ir P + 7.2348036E-01 1.0000000 +Ir P + 3.2785980E-01 1.0000000 +Ir P + 5.6000000E-02 1.0000000 +Ir D + 8.6321693E+00 0.0750001 + 6.5898192E+00 -0.1732697 + 1.5808380E+00 0.5506520 + 7.1827835E-01 0.8527364 +Ir D + 3.0571852E-01 1.0000000 +Ir D + 1.1827072E-01 1.0000000 +Ir F + 6.1008000E-01 1.0000000 +Ir S + 1.6673975E-02 1.0000000 +Ir P + 1.8666667E-02 1.0000000 +END + +basis "Pt_ma-tzvp" SPHERICAL +Pt S + 3.0000000E+01 0.2714826 + 2.7000000E+01 -0.4222676 + 1.4408319E+01 0.4436158 +Pt S + 5.5335788E+00 1.0000000 +Pt S + 1.2986438E+00 1.0000000 +Pt S + 5.8759393E-01 1.0000000 +Pt S + 1.3845587E-01 1.0000000 +Pt S + 4.9204460E-02 1.0000000 +Pt P + 1.5500000E+01 -0.1567272 + 1.4000000E+01 0.2385341 + 6.1161212E+00 -0.3104138 + 1.5715586E+00 0.5647353 +Pt P + 7.5132511E-01 1.0000000 +Pt P + 3.3306467E-01 1.0000000 +Pt P + 5.7000000E-02 1.0000000 +Pt D + 8.3207938E+00 0.0629458 + 7.4207227E+00 -0.0902718 + 1.6570411E+00 0.1681253 + 7.3943570E-01 0.2504542 +Pt D + 3.0510856E-01 1.0000000 +Pt D + 1.1350405E-01 1.0000000 +Pt F + 6.6813000E-01 1.0000000 +Pt S + 1.6401487E-02 1.0000000 +Pt P + 1.9000000E-02 1.0000000 +END + +basis "Au_ma-tzvp" SPHERICAL +Au S + 3.0000000E+01 0.2074923 + 2.7000000E+01 -0.3326789 + 1.4746824E+01 0.3830282 +Au S + 5.6017249E+00 1.0000000 +Au S + 1.3874162E+00 1.0000000 +Au S + 6.2923032E-01 1.0000000 +Au S + 1.4027518E-01 1.0000000 +Au S + 4.9379414E-02 1.0000000 +Au P + 1.5500000E+01 0.1500171 + 1.4000000E+01 -0.2360981 + 6.4227368E+00 0.3145890 + 1.6595602E+00 -0.5727967 +Au P + 7.9402914E-01 1.0000000 +Au P + 3.5125155E-01 1.0000000 +Au P + 4.5000000E-02 1.0000000 +Au D + 9.5524099E+00 0.0401456 + 7.2698887E+00 -0.0936909 + 1.7746497E+00 0.3174628 + 7.9960541E-01 0.4679519 +Au D + 3.3252279E-01 1.0000000 +Au D + 1.2445133E-01 1.0000000 +Au F + 7.2482000E-01 1.0000000 +Au S + 1.6459805E-02 1.0000000 +Au P + 1.5000000E-02 1.0000000 +END + +basis "Hg_ma-tzvp" SPHERICAL +Hg S + 4.8013787E+01 0.0058008 + 2.1239875E+01 -0.1732817 + 1.5876101E+01 0.3641669 +Hg S + 5.5180532E+00 1.0000000 +Hg S + 1.5099145E+00 1.0000000 +Hg S + 7.0683482E-01 1.0000000 +Hg S + 1.6266266E-01 1.0000000 +Hg S + 5.6960589E-02 1.0000000 +Hg P + 1.7500000E+01 -0.0864572 + 1.5252595E+01 0.1532732 + 6.4404715E+00 -0.3027496 + 1.8180160E+00 0.5436129 +Hg P + 9.0067982E-01 1.0000000 +Hg P + 4.1304540E-01 1.0000000 +Hg P + 1.1845703E-01 1.0000000 +Hg P + 3.6087619E-02 1.0000000 +Hg D + 1.0028198E+01 0.0399224 + 7.5920661E+00 -0.0947742 + 1.9144256E+00 0.3116416 + 8.8641552E-01 0.4556708 +Hg D + 3.8154235E-01 1.0000000 +Hg D + 1.4880740E-01 1.0000000 +Hg F + 7.9569000E-01 1.0000000 +Hg S + 1.8986863E-02 1.0000000 +Hg P + 1.2029206E-02 1.0000000 +END + +basis "Tl_ma-tzvp" SPHERICAL +Tl S + 7.2965038E+02 0.0001367 + 4.6665549E+01 0.0060443 + 2.0970449E+01 -0.2002207 + 1.4149589E+01 0.4080168 +Tl S + 2.0730134E+01 -0.0718611 + 6.1527631E+00 0.9805751 +Tl S + 1.5757324E+00 1.0000000 +Tl S + 7.4980169E-01 1.0000000 +Tl S + 1.9536816E-01 1.0000000 +Tl S + 7.0878767E-02 1.0000000 +Tl P + 1.5383853E+01 0.6171795 + 1.4814930E+01 -0.7285924 + 6.7261254E+00 0.4043820 +Tl P + 1.9626182E+00 0.4315766 + 1.0331858E+00 0.3923040 + 5.3837446E-01 0.1400741 +Tl P + 2.4446612E-01 1.0000000 +Tl P + 9.0785377E-02 1.0000000 +Tl P + 3.3401321E-02 1.0000000 +Tl D + 5.7606820E+01 0.0001605 + 9.7368867E+00 0.0244566 + 6.9256202E+00 -0.0699148 + 2.1396231E+00 0.1949627 + 1.0836187E+00 0.2973163 + 5.2356298E-01 0.2372871 +Tl D + 2.3842309E-01 1.0000000 +Tl D + 9.5000000E-02 1.0000000 +Tl F + 2.8435000E-01 1.0000000 +Tl F + 9.5000000E-01 1.0000000 +Tl S + 2.3626256E-02 1.0000000 +Tl P + 1.1133774E-02 1.0000000 +END + +basis "Pb_ma-tzvp" SPHERICAL +Pb S + 5.9161124E+02 0.0002213 + 4.6757233E+01 0.0056962 + 2.0746463E+01 -0.2137406 + 1.4610796E+01 0.4050262 +Pb S + 2.0222638E+01 -0.0835419 + 6.4767325E+00 0.9791089 +Pb S + 1.6600601E+00 1.0000000 +Pb S + 8.0431655E-01 1.0000000 +Pb S + 2.2627039E-01 1.0000000 +Pb S + 8.4014531E-02 1.0000000 +Pb P + 1.5189102E+01 0.6195230 + 1.4693144E+01 -0.7249850 + 6.8705890E+00 0.3768001 +Pb P + 2.2021426E+00 0.4019628 + 1.2209125E+00 0.4605813 + 6.3367560E-01 0.1936766 +Pb P + 2.8202837E-01 1.0000000 +Pb P + 1.1333376E-01 1.0000000 +Pb P + 4.3948707E-02 1.0000000 +Pb D + 6.1315370E+01 0.0003387 + 1.2372196E+01 0.0137887 + 6.9254945E+00 -0.0759796 + 2.3319540E+00 0.2811378 + 1.2108730E+00 0.4447451 + 6.0090479E-01 0.3532687 +Pb D + 2.8135870E-01 1.0000000 +Pb D + 1.1500000E-01 1.0000000 +Pb F + 2.8962000E-01 1.0000000 +Pb F + 1.0000000E+00 1.0000000 +Pb S + 2.8004844E-02 1.0000000 +Pb P + 1.4649569E-02 1.0000000 +END + +basis "Bi_ma-tzvp" SPHERICAL +Bi S + 7.1641435E+02 0.0003125 + 8.3806059E+01 0.0017625 + 2.1116963E+01 -0.2191098 + 1.5491448E+01 0.4041122 +Bi S + 2.3239855E+01 -0.0682558 + 6.6474255E+00 0.9788805 +Bi S + 1.7617744E+00 1.0000000 +Bi S + 8.7252866E-01 1.0000000 +Bi S + 2.5618896E-01 1.0000000 +Bi S + 9.7073913E-02 1.0000000 +Bi P + 1.5249645E+01 0.7456036 + 1.4846176E+01 -0.8557864 + 7.0636827E+00 0.4014916 +Bi P + 2.5881256E+00 0.3554273 + 1.5020208E+00 0.6397699 + 7.6732724E-01 0.3233277 +Bi P + 3.2797649E-01 1.0000000 +Bi P + 1.3820336E-01 1.0000000 +Bi P + 5.5137331E-02 1.0000000 +Bi D + 6.6404482E+01 0.0003810 + 1.3858427E+01 0.0107462 + 7.0654519E+00 -0.0719476 + 2.5252144E+00 0.2619597 + 1.3419585E+00 0.4259475 + 6.8340941E-01 0.3368033 +Bi D + 3.2934755E-01 1.0000000 +Bi D + 1.4000000E-01 1.0000000 +Bi F + 3.1271000E-01 1.0000000 +Bi F + 1.0500000E+00 1.0000000 +Bi S + 3.2357971E-02 1.0000000 +Bi P + 1.8379110E-02 1.0000000 +END + +basis "Po_ma-tzvp" SPHERICAL +Po S + 6.7448212E+03 0.0000769 + 7.4441893E+02 0.0007128 + 1.3104029E+02 0.0022058 + 1.9662021E+01 -0.6436471 + 1.6623026E+01 0.9199715 +Po S + 2.3094003E+01 -0.0704044 + 6.9707398E+00 0.9788654 +Po S + 1.8497378E+00 1.0000000 +Po S + 9.3082999E-01 1.0000000 +Po S + 2.8673026E-01 1.0000000 +Po S + 1.0979212E-01 1.0000000 +Po P + 2.5399024E+02 0.0000839 + 9.8712719E+00 0.2457271 + 7.4489893E+00 -0.4429776 +Po P + 8.9027395E+00 -0.1379825 + 5.7414667E+00 0.2630401 + 1.9896330E+00 0.6622585 + 9.4703211E-01 0.3954705 +Po P + 3.7071136E-01 1.0000000 +Po P + 1.5554706E-01 1.0000000 +Po P + 6.1173721E-02 1.0000000 +Po D + 6.7943077E+01 0.0004892 + 1.4914220E+01 0.0101571 + 7.2973948E+00 -0.0699433 + 2.6826784E+00 0.2624473 + 1.4374143E+00 0.4270236 + 7.3903797E-01 0.3250244 +Po D + 3.5838153E-01 1.0000000 +Po D + 1.5000000E-01 1.0000000 +Po F + 3.3275000E-01 1.0000000 +Po F + 1.4000000E+00 1.0000000 +Po S + 3.6597374E-02 1.0000000 +Po P + 2.0391240E-02 1.0000000 +END + +basis "At_ma-tzvp" SPHERICAL +At S + 3.6359809E+03 0.0001257 + 5.3764130E+02 0.0007595 + 9.1600031E+01 0.0025791 + 2.0200006E+01 -0.5477219 + 1.6893874E+01 0.7841751 +At S + 1.8177217E+01 -0.1302363 + 7.2317852E+00 0.9647357 +At S + 1.9496200E+00 1.0000000 +At S + 9.9226695E-01 1.0000000 +At S + 3.1957179E-01 1.0000000 +At S + 1.2342540E-01 1.0000000 +At P + 2.1681519E+02 0.0001698 + 1.0592298E+01 0.2268376 + 7.4596585E+00 -0.4733685 +At P + 8.9484156E+00 -0.1501295 + 5.9694592E+00 0.2704814 + 2.1099088E+00 0.6367122 + 1.0236370E+00 0.3805747 +At P + 4.2186357E-01 1.0000000 +At P + 1.7757132E-01 1.0000000 +At P + 6.9670887E-02 1.0000000 +At D + 7.0619633E+01 0.0005997 + 1.6212096E+01 0.0093446 + 7.3607401E+00 -0.0707484 + 2.9309053E+00 0.2403737 + 1.6085415E+00 0.4184137 + 8.4194163E-01 0.3283265 +At D + 4.1335678E-01 1.0000000 +At D + 1.7400000E-01 1.0000000 +At F + 3.7408000E-01 1.0000000 +At F + 1.8000000E+00 1.0000000 +At S + 4.1141799E-02 1.0000000 +At P + 2.3223629E-02 1.0000000 +END + +basis "Rn_ma-tzvp" SPHERICAL +Rn S + 5.1877442E+03 0.0001610 + 7.6814491E+02 0.0010508 + 1.5935182E+02 0.0027375 + 2.1863433E+01 -0.5504590 + 1.8388690E+01 0.7832137 +Rn S + 2.4816226E+01 -0.0826368 + 7.2923302E+00 1.0926256 +Rn S + 2.0850437E+00 1.0000000 +Rn S + 1.0915246E+00 1.0000000 +Rn S + 3.4915708E-01 1.0000000 +Rn S + 1.3648423E-01 1.0000000 +Rn P + 1.9468919E+02 0.0002627 + 1.1210014E+01 0.1995230 + 7.5298316E+00 -0.4599448 +Rn P + 9.0845000E+00 -0.2309392 + 6.2631490E+00 0.3974761 + 2.2545194E+00 0.8302669 + 1.1180667E+00 0.5146701 +Rn P + 4.7444493E-01 1.0000000 +Rn P + 2.0172355E-01 1.0000000 +Rn P + 7.9503144E-02 1.0000000 +Rn D + 7.5302724E+01 0.0007359 + 1.7965914E+01 0.0089491 + 7.3741298E+00 -0.0766417 + 3.2296259E+00 0.2297540 + 1.7937841E+00 0.4399150 + 9.4633320E-01 0.3525940 +Rn D + 4.6860482E-01 1.0000000 +Rn D + 2.0000000E-01 1.0000000 +Rn F + 4.1806000E-01 1.0000000 +Rn F + 2.1000000E+00 1.0000000 +Rn S + 4.5494743E-02 1.0000000 +Rn P + 2.6501048E-02 1.0000000 +END + diff --git a/src/basis/libraries/ma-tzvpp b/src/basis/libraries/ma-tzvpp new file mode 100644 index 0000000000..b8fb54459d --- /dev/null +++ b/src/basis/libraries/ma-tzvpp @@ -0,0 +1,4725 @@ +# ma-tzvpp +# Elements References +# -------- ---------- +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys. 7 3297, (2005); J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010) +# +basis "H_ma-tzvpp" SPHERICAL +H S + 3.4061341E+01 0.0060252 + 5.1235746E+00 0.0450211 + 1.1646626E+00 0.2018973 +H S + 3.2723041E-01 1.0000000 +H S + 1.0307241E-01 1.0000000 +H P + 1.4070000E+00 1.0000000 +H P + 3.8800000E-01 1.0000000 +H D + 1.0570000E+00 1.0000000 +END + +basis "He_ma-tzvpp" SPHERICAL +He S + 9.8078322E+01 0.0075803 + 1.4764404E+01 0.0548486 + 3.3185831E+00 0.2207438 +He S + 8.7413870E-01 1.0000000 +He S + 2.4459897E-01 1.0000000 +He P + 3.0440000E+00 1.0000000 +He P + 7.5800000E-01 1.0000000 +He D + 1.9650000E+00 1.0000000 +He S + 8.1532991E-02 1.0000000 +He P + 2.5266667E-01 1.0000000 +END + +basis "Li_ma-tzvpp" SPHERICAL +Li S + 6.2692628E+03 0.0002054 + 9.4031612E+02 0.0015917 + 2.1422108E+02 0.0082870 + 6.0759840E+01 0.0338564 + 1.9915152E+01 0.1110323 + 7.3171510E+00 0.2744938 +Li S + 2.9724674E+00 0.2379246 + 1.2639852E+00 0.3076541 +Li S + 5.1427490E-01 1.0000000 +Li S + 7.7030886E-02 1.0000000 +Li S + 2.8938896E-02 1.0000000 +Li P + 4.0000000E-01 1.0000000 +Li P + 6.0000000E-02 1.0000000 +Li P + 3.3270000E+00 1.0000000 +Li D + 1.3190000E-01 1.0000000 +Li S + 9.6462988E-03 1.0000000 +Li P + 2.0000000E-02 1.0000000 +END + +basis "Be_ma-tzvpp" SPHERICAL +Be S + 4.7002366E+03 0.0002358 + 7.0482846E+02 0.0018244 + 1.6043110E+02 0.0093966 + 4.5425347E+01 0.0369089 + 1.4798334E+01 0.1089756 + 5.3512453E+00 0.2169428 +Be S + 2.1542045E+00 0.4469541 + 9.3363744E-01 0.2086699 +Be S + 1.8791433E-01 1.0000000 +Be S + 7.4648268E-02 1.0000000 +Be S + 3.2650485E-02 1.0000000 +Be P + 7.1695694E-01 -0.1687785 + 1.9541933E-01 -0.5140342 +Be P + 3.6316917E+00 1.0000000 +Be P + 6.0515466E-02 1.0000000 +Be D + 1.8000000E-01 1.0000000 +Be S + 1.0883495E-02 1.0000000 +Be P + 2.0171822E-02 1.0000000 +END + +basis "B_ma-tzvpp" SPHERICAL +B S + 8.5648661E+03 0.0002284 + 1.2841516E+03 0.0017683 + 2.9227872E+02 0.0091407 + 8.2775469E+01 0.0363426 + 2.7017939E+01 0.1106346 + 9.8149620E+00 0.2336734 +B S + 3.9318559E+00 0.4181878 + 1.6595600E+00 0.2232547 +B S + 3.5762965E-01 1.0000000 +B S + 1.4246277E-01 1.0000000 +B S + 6.0560595E-02 1.0000000 +B P + 2.2453876E+01 0.0050266 + 5.1045058E+00 0.0328017 + 1.4986081E+00 0.1315123 + 5.0927831E-01 0.3319717 +B P + 1.8147078E-01 1.0000000 +B P + 6.4621894E-02 1.0000000 +B D + 6.6100000E-01 1.0000000 +B D + 1.9900000E-01 1.0000000 +B F + 4.9000000E-01 1.0000000 +B S + 2.0186865E-02 1.0000000 +B P + 2.1540631E-02 1.0000000 +END + +basis "C_ma-tzvpp" SPHERICAL +C S + 1.3575350E+04 0.0002225 + 2.0352334E+03 0.0017233 + 4.6322562E+02 0.0089256 + 1.3120020E+02 0.0357280 + 4.2853016E+01 0.1107626 + 1.5584186E+01 0.2429563 +C S + 6.2067139E+00 0.4144026 + 2.5764897E+00 0.2374497 +C S + 5.7696339E-01 1.0000000 +C S + 2.2972831E-01 1.0000000 +C S + 9.5164440E-02 1.0000000 +C P + 3.4697232E+01 0.0053334 + 7.9582623E+00 0.0358641 + 2.3780827E+00 0.1421587 + 8.1433208E-01 0.3427047 +C P + 2.8887547E-01 1.0000000 +C P + 1.0056824E-01 1.0000000 +C D + 1.0970000E+00 1.0000000 +C D + 3.1800000E-01 1.0000000 +C F + 7.6100000E-01 1.0000000 +C S + 3.1721480E-02 1.0000000 +C P + 3.3522746E-02 1.0000000 +END + +basis "N_ma-tzvpp" SPHERICAL +N S + 1.9730801E+04 0.0002189 + 2.9578959E+03 0.0016961 + 6.7322134E+02 0.0087955 + 1.9068249E+02 0.0353594 + 6.2295442E+01 0.1109579 + 2.2654161E+01 0.2498297 +N S + 8.9791477E+00 0.4062390 + 3.6863002E+00 0.2433822 +N S + 8.4660077E-01 1.0000000 +N S + 3.3647134E-01 1.0000000 +N S + 1.3647654E-01 1.0000000 +N P + 4.9200381E+01 0.0055552 + 1.1346791E+01 0.0380524 + 3.4273972E+00 0.1495367 + 1.1785525E+00 0.3494931 +N P + 4.1642205E-01 1.0000000 +N P + 1.4260826E-01 1.0000000 +N D + 1.6540000E+00 1.0000000 +N D + 4.6900000E-01 1.0000000 +N F + 1.0930000E+00 1.0000000 +N S + 4.5492179E-02 1.0000000 +N P + 4.7536087E-02 1.0000000 +END + +basis "O_ma-tzvpp" SPHERICAL +O S + 2.7032383E+04 0.0002173 + 4.0523871E+03 0.0016839 + 9.2232723E+02 0.0087396 + 2.6124071E+02 0.0352400 + 8.5354641E+01 0.1115352 + 3.1035035E+01 0.2558895 +O S + 1.2260861E+01 0.3976873 + 4.9987076E+00 0.2462785 +O S + 1.1703108E+00 1.0000000 +O S + 4.6474741E-01 1.0000000 +O S + 1.8504536E-01 1.0000000 +O P + 6.3274955E+01 0.0060685 + 1.4627049E+01 0.0419126 + 4.4501223E+00 0.1615384 + 1.5275800E+00 0.3570695 +O P + 5.2935118E-01 1.0000000 +O P + 1.7478421E-01 1.0000000 +O D + 2.3140000E+00 1.0000000 +O D + 6.4500000E-01 1.0000000 +O F + 1.4280000E+00 1.0000000 +O S + 6.1681788E-02 1.0000000 +O P + 5.8261404E-02 1.0000000 +END + +basis "F_ma-tzvpp" SPHERICAL +F S + 3.5479100E+04 0.0002155 + 5.3184729E+03 0.0016701 + 1.2104811E+03 0.0086733 + 3.4285518E+02 0.0350499 + 1.1201943E+02 0.1116532 + 4.0714740E+01 0.2598851 +F S + 1.6039678E+01 0.3942297 + 6.5038187E+00 0.2499824 +F S + 1.5440478E+00 1.0000000 +F S + 6.1223453E-01 1.0000000 +F S + 2.4027980E-01 1.0000000 +F P + 8.0233900E+01 0.0063686 + 1.8594011E+01 0.0443031 + 5.6867903E+00 0.1686725 + 1.9511006E+00 0.3616635 +F P + 6.6970211E-01 1.0000000 +F P + 2.1651300E-01 1.0000000 +F D + 3.1070000E+00 1.0000000 +F D + 8.5500000E-01 1.0000000 +F F + 1.9170000E+00 1.0000000 +F S + 8.0093266E-02 1.0000000 +F P + 7.2171001E-02 1.0000000 +END + +basis "Ne_ma-tzvpp" SPHERICAL +Ne S + 4.5069464E+04 0.0002169 + 6.7559769E+03 0.0016813 + 1.5376503E+03 0.0087356 + 4.3551698E+02 0.0353613 + 1.4228656E+02 0.1132152 + 5.1692154E+01 0.2665465 +Ne S + 2.0315870E+01 0.3963196 + 8.2021943E+00 0.2558281 +Ne S + 1.9681276E+00 1.0000000 +Ne S + 7.7904756E-01 1.0000000 +Ne S + 3.0229502E-01 1.0000000 +Ne P + 9.9782996E+01 0.0065569 + 2.3176124E+01 0.0458880 + 7.1163946E+00 0.1733129 + 2.4418711E+00 0.3647527 +Ne P + 8.3389606E-01 1.0000000 +Ne P + 2.6607311E-01 1.0000000 +Ne D + 4.0140000E+00 1.0000000 +Ne D + 1.0960000E+00 1.0000000 +Ne F + 2.5440000E+00 1.0000000 +Ne S + 1.0076501E-01 1.0000000 +Ne P + 8.8691038E-02 1.0000000 +END + +basis "Na_ma-tzvpp" SPHERICAL +Na S + 2.6041110E+04 0.0006181 + 3.9061269E+03 0.0047749 + 8.8897455E+02 0.0244717 + 2.5145498E+02 0.0947554 + 8.1650144E+01 0.2686750 + 2.8904158E+01 0.4792548 + 1.0625783E+01 0.3324859 +Na S + 5.3769410E+01 0.0195277 + 1.6308243E+01 0.0926480 + 2.3730384E+00 -0.3993867 +Na S + 9.5730773E-01 1.6428595 + 4.0806461E-01 0.5569260 +Na S + 4.9967582E-02 1.0000000 +Na S + 1.9268616E-02 1.0000000 +Na P + 1.3807980E+02 0.0057952 + 3.2232700E+01 0.0416208 + 9.9816075E+00 0.1628192 + 3.4822034E+00 0.3601178 + 1.2299135E+00 0.4485898 +Na P + 4.1743959E-01 1.0000000 +Na P + 3.0000000E-02 1.0000000 +Na P + 9.1000000E-02 1.0000000 +Na D + 2.6090000E+00 1.0000000 +Na D + 4.3000000E-01 1.0000000 +Na D + 1.0000000E-01 1.0000000 +Na S + 6.4228721E-03 1.0000000 +Na P + 1.0000000E-02 1.0000000 +END + +basis "Mg_ma-tzvpp" SPHERICAL +Mg S + 3.1438350E+04 0.0006091 + 4.7155153E+03 0.0047066 + 1.0731629E+03 0.0241358 + 3.0357239E+02 0.0936290 + 9.8626251E+01 0.2664674 + 3.4943808E+01 0.4789093 + 1.2859785E+01 0.3369849 +Mg S + 6.4876913E+01 0.0191809 + 1.9725521E+01 0.0909137 + 2.8951804E+00 -0.3956376 +Mg S + 1.1960455E+00 1.6827603 + 5.4329451E-01 0.5214109 +Mg S + 1.0099104E-01 1.0000000 +Mg S + 3.6865728E-02 1.0000000 +Mg P + 1.7987190E+02 0.0053800 + 4.2120069E+01 0.0393180 + 1.3120503E+01 0.1574013 + 4.6257504E+00 0.3591909 + 1.6695211E+00 0.4553338 +Mg P + 5.8551012E-01 1.0000000 +Mg P + 1.8914796E-01 1.0000000 +Mg P + 5.3768755E-02 1.0000000 +Mg D + 3.4440000E+00 1.0000000 +Mg D + 2.9000000E-01 1.0000000 +Mg D + 7.0000000E-02 1.0000000 +Mg S + 1.2288576E-02 1.0000000 +Mg P + 1.7922918E-02 1.0000000 +END + +basis "Al_ma-tzvpp" SPHERICAL +Al S + 3.7792551E+04 0.0005705 + 5.6680682E+03 0.0044093 + 1.2898583E+03 0.0226310 + 3.6486596E+02 0.0880256 + 1.1857632E+02 0.2522370 + 4.2024868E+01 0.4596055 + 1.5499502E+01 0.3327789 +Al S + 7.5208027E+01 0.0192506 + 2.3031409E+01 0.0879067 + 3.6348798E+00 -0.3424670 +Al S + 1.6065050E+00 1.5106266 + 7.6103395E-01 0.5807102 +Al S + 1.6556709E-01 1.0000000 +Al S + 6.0041577E-02 1.0000000 +Al P + 4.5252303E+02 0.0023111 + 1.0708195E+02 0.0185686 + 3.4131021E+01 0.0872162 + 1.2587037E+01 0.2690210 + 4.9811920E+00 0.5212832 +Al P + 2.0070351E+00 1.0000000 +Al P + 8.0083714E-01 1.0000000 +Al P + 2.0178927E-01 1.0000000 +Al P + 5.7895550E-02 1.0000000 +Al D + 1.5700000E+00 1.0000000 +Al D + 3.3300000E-01 1.0000000 +Al D + 1.1100000E-01 1.0000000 +Al F + 2.4400000E-01 1.0000000 +Al S + 2.0013859E-02 1.0000000 +Al P + 1.9298517E-02 1.0000000 +END + +basis "Si_ma-tzvpp" SPHERICAL +Si S + 4.4773358E+04 0.0005591 + 6.7171992E+03 0.0043206 + 1.5288960E+03 0.0221871 + 4.3254747E+02 0.0864892 + 1.4061505E+02 0.2493989 + 4.9857637E+01 0.4601720 + 1.8434975E+01 0.3425024 +Si S + 8.6533886E+01 0.0213001 + 2.6624607E+01 0.0946761 + 4.4953057E+00 -0.3261626 +Si S + 2.1035046E+00 1.3980804 + 1.0106095E+00 0.6386579 +Si S + 2.3701751E-01 1.0000000 +Si S + 8.5703405E-02 1.0000000 +Si P + 3.9447504E+02 0.0026286 + 9.3137683E+01 0.0205563 + 2.9519609E+01 0.0920703 + 1.0781664E+01 0.2556589 + 4.1626575E+00 0.4211171 +Si P + 1.6247973E+00 1.0000000 +Si P + 5.4306660E-01 1.0000000 +Si P + 2.0582074E-01 1.0000000 +Si P + 7.0053487E-02 1.0000000 +Si D + 2.3030000E+00 1.0000000 +Si D + 4.7600000E-01 1.0000000 +Si D + 1.6000000E-01 1.0000000 +Si F + 3.3600000E-01 1.0000000 +Si S + 2.8567802E-02 1.0000000 +Si P + 2.3351162E-02 1.0000000 +END + +basis "P_ma-tzvpp" SPHERICAL +P S + 5.2426999E+04 0.0005521 + 7.8632661E+03 0.0042679 + 1.7895227E+03 0.0219315 + 5.0627300E+02 0.0856672 + 1.6460699E+02 0.2484069 + 5.8391919E+01 0.4633675 + 2.1643663E+01 0.3535056 +P S + 9.9013838E+01 0.0218957 + 3.0550440E+01 0.0956505 + 5.4537088E+00 -0.2945427 +P S + 2.6503363E+00 1.3294381 + 1.2726689E+00 0.6610940 +P S + 3.1645005E-01 1.0000000 +P S + 1.1417467E-01 1.0000000 +P P + 4.7227219E+02 0.0025711 + 1.1158883E+02 0.0202503 + 3.5445936E+01 0.0915807 + 1.2990777E+01 0.2574945 + 5.0486222E+00 0.4286290 +P P + 1.9934050E+00 1.0000000 +P P + 6.6527284E-01 1.0000000 +P P + 2.5516832E-01 1.0000000 +P P + 9.0357762E-02 1.0000000 +P D + 3.1200000E+00 1.0000000 +P D + 6.4800000E-01 1.0000000 +P D + 2.1800000E-01 1.0000000 +P F + 4.5200000E-01 1.0000000 +P S + 3.8058223E-02 1.0000000 +P P + 3.0119254E-02 1.0000000 +END + +basis "S_ma-tzvpp" SPHERICAL +S S + 6.0700928E+04 0.0005470 + 9.1026107E+03 0.0042297 + 2.0714166E+03 0.0217478 + 5.8602477E+02 0.0851001 + 1.9055395E+02 0.2479913 + 6.7630384E+01 0.4670364 + 2.5127307E+01 0.3643459 +S S + 1.1257463E+02 0.0216700 + 3.4795554E+01 0.0936023 + 6.5115556E+00 -0.2606800 +S S + 3.2399032E+00 1.2842089 + 1.5477161E+00 0.6603642 +S S + 4.0541030E-01 1.0000000 +S S + 1.4550651E-01 1.0000000 +S P + 5.6436716E+02 0.0024797 + 1.3342624E+02 0.0196779 + 4.2468271E+01 0.0899800 + 1.5616528E+01 0.2570588 + 6.1093988E+00 0.4351517 +S P + 2.4404160E+00 1.0000000 +S P + 8.3882201E-01 1.0000000 +S P + 3.1288747E-01 1.0000000 +S P + 1.0770109E-01 1.0000000 +S D + 3.7560000E+00 1.0000000 +S D + 8.1200000E-01 1.0000000 +S D + 2.7300000E-01 1.0000000 +S F + 5.5700000E-01 1.0000000 +S S + 4.8502170E-02 1.0000000 +S P + 3.5900363E-02 1.0000000 +END + +basis "Cl_ma-tzvpp" SPHERICAL +Cl S + 6.9507991E+04 0.0005431 + 1.0426157E+04 0.0041990 + 2.3732334E+03 0.0215921 + 6.7156420E+02 0.0845989 + 2.1842000E+02 0.2475725 + 7.7572250E+01 0.4701693 + 2.8888815E+01 0.3743637 +Cl S + 1.2710527E+02 0.0251822 + 3.9339583E+01 0.1078611 + 7.6740680E+00 -0.2740882 +Cl S + 3.8745628E+00 1.3213875 + 1.8385833E+00 0.6863696 +Cl S + 5.0229058E-01 1.0000000 +Cl S + 1.7962723E-01 1.0000000 +Cl P + 6.6650423E+02 0.0023633 + 1.5764242E+02 0.0188793 + 5.0262521E+01 0.0872063 + 1.8536078E+01 0.2528561 + 7.2940533E+00 0.4350715 +Cl P + 2.9433249E+00 1.0000000 +Cl P + 1.0404971E+00 1.0000000 +Cl P + 3.8456415E-01 1.0000000 +Cl P + 1.3069643E-01 1.0000000 +Cl D + 4.6100000E+00 1.0000000 +Cl D + 1.0110000E+00 1.0000000 +Cl D + 3.3900000E-01 1.0000000 +Cl F + 7.0600000E-01 1.0000000 +Cl S + 5.9875745E-02 1.0000000 +Cl P + 4.3565476E-02 1.0000000 +END + +basis "Ar_ma-tzvpp" SPHERICAL +Ar S + 7.9111423E+04 0.0005103 + 1.1864746E+04 0.0039463 + 2.7001643E+03 0.0203071 + 7.6395943E+02 0.0796918 + 2.4845151E+02 0.2342062 + 8.8283581E+01 0.4483385 + 3.2948607E+01 0.3640817 +Ar S + 1.4255358E+02 0.0263874 + 4.4163688E+01 0.1122643 + 8.9524995E+00 -0.2617892 +Ar S + 4.5546921E+00 1.3002485 + 2.1444079E+00 0.6719724 +Ar S + 6.0708777E-01 1.0000000 +Ar S + 2.1651432E-01 1.0000000 +Ar P + 7.7677542E+02 0.0022028 + 1.8380107E+02 0.0176942 + 5.8694003E+01 0.0824313 + 2.1701592E+01 0.2420728 + 8.5821490E+00 0.4226356 +Ar P + 3.4922679E+00 1.0000000 +Ar P + 1.2637427E+00 1.0000000 +Ar P + 4.6607870E-01 1.0000000 +Ar P + 1.5766003E-01 1.0000000 +Ar D + 5.5510000E+00 1.0000000 +Ar D + 1.2350000E+00 1.0000000 +Ar D + 4.1200000E-01 1.0000000 +Ar F + 8.9000000E-01 1.0000000 +Ar S + 7.2171440E-02 1.0000000 +Ar P + 5.2553343E-02 1.0000000 +END + +basis "K_ma-tzvpp" SPHERICAL +K S + 1.5397618E+05 0.0002366 + 2.3082498E+04 0.0018343 + 5.2532345E+03 0.0095311 + 1.4869550E+03 0.0386384 + 4.8406334E+02 0.1248077 + 1.7356654E+02 0.2927886 + 6.7116381E+01 0.4063343 + 2.6339502E+01 0.2007722 +K S + 1.7287694E+02 -0.0242010 + 5.3058649E+01 -0.1155310 + 7.9212754E+00 0.5745555 + 3.2108880E+00 0.5702319 +K S + 4.5662071E+00 -0.2261576 + 7.0209907E-01 0.7552839 +K S + 2.8258943E-01 1.0000000 +K S + 3.5805825E-02 1.0000000 +K S + 1.5819213E-02 1.0000000 +K P + 7.2818450E+02 0.0026151 + 1.7213265E+02 0.0206736 + 5.4829847E+01 0.0932056 + 2.0166266E+01 0.2543652 + 7.8610729E+00 0.3913113 + 3.1105213E+00 0.2248135 +K P + 1.1757337E+01 -0.0257773 + 1.5139617E+00 0.5735943 + 5.8328592E-01 1.0798320 +K P + 2.1570478E-01 1.0000000 +K P + 4.1737000E-02 1.0000000 +K D + 9.3000000E-01 1.0000000 +K D + 1.8000000E-01 1.0000000 +K D + 5.4000000E-02 1.0000000 +K S + 5.2730711E-03 1.0000000 +K P + 1.3912333E-02 1.0000000 +END + +basis "Ca_ma-tzvpp" SPHERICAL +Ca S + 1.7251733E+05 0.0002332 + 2.5861519E+04 0.0018077 + 5.8856619E+03 0.0093944 + 1.6659730E+03 0.0381084 + 5.4236718E+02 0.1233120 + 1.9457803E+02 0.2900447 + 7.5303598E+01 0.4058715 + 2.9574063E+01 0.2039841 +Ca S + 1.9120075E+02 -0.0244198 + 5.8840300E+01 -0.1154703 + 8.9642541E+00 0.5635664 + 3.6856961E+00 0.5670968 +Ca S + 5.2464290E+00 -0.2282533 + 8.4862622E-01 0.7262522 +Ca S + 3.6743301E-01 1.0000000 +Ca S + 6.6821583E-02 1.0000000 +Ca S + 2.6759730E-02 1.0000000 +Ca P + 8.3697262E+02 0.0025258 + 1.9793040E+02 0.0200765 + 6.3135558E+01 0.0913030 + 2.3282687E+01 0.2524703 + 9.1176445E+00 0.3942633 + 3.6336120E+00 0.2301156 +Ca P + 1.3494163E+01 -0.0264950 + 1.8139260E+00 0.5508811 + 7.1981826E-01 1.0280617 +Ca P + 2.7629577E-01 1.0000000 +Ca P + 7.4979000E-02 1.0000000 +Ca P + 2.6927000E-02 1.0000000 +Ca D + 5.4979094E+00 0.0737700 + 1.3177128E+00 0.2605285 +Ca D + 3.2188683E-01 1.0000000 +Ca D + 7.0528615E-02 1.0000000 +Ca S + 8.9199101E-03 1.0000000 +Ca P + 8.9756667E-03 1.0000000 +END + +basis "Sc_ma-tzvpp" SPHERICAL +Sc S + 1.9161292E+05 0.0002308 + 2.8723850E+04 0.0017890 + 6.5370116E+03 0.0092990 + 1.8503097E+03 0.0377394 + 6.0238855E+02 0.1222715 + 2.1617325E+02 0.2881482 + 8.3712518E+01 0.4051754 + 3.2908707E+01 0.2056602 +Sc S + 2.1134393E+02 -0.0245280 + 6.5128920E+01 -0.1157016 + 1.0034312E+01 0.5599528 + 4.1596885E+00 0.5608777 +Sc S + 6.0009042E+00 -0.2284049 + 9.8255784E-01 0.7194897 +Sc S + 4.2483193E-01 1.0000000 +Sc S + 7.7185462E-02 1.0000000 +Sc S + 3.0147220E-02 1.0000000 +Sc P + 9.4734123E+02 0.0024737 + 2.2409700E+02 0.0197430 + 7.1560335E+01 0.0903571 + 2.6444824E+01 0.2520160 + 1.0393798E+01 0.3967554 + 4.1606305E+00 0.2320862 +Sc P + 1.5565737E+01 -0.0271294 + 2.1121545E+00 0.5510926 + 8.4184709E-01 1.0090636 +Sc P + 3.2297543E-01 1.0000000 +Sc P + 1.2390000E-01 1.0000000 +Sc P + 4.7530000E-02 1.0000000 +Sc D + 3.0989391E+01 0.0119028 + 8.6905465E+00 0.0676559 + 2.9520256E+00 0.2133254 + 1.0761911E+00 0.3839108 +Sc D + 3.8338915E-01 1.0000000 +Sc D + 1.2534686E-01 1.0000000 +Sc D + 4.1000000E-02 1.0000000 +Sc F + 4.4200000E-01 1.0000000 +Sc F + 1.1000000E-01 1.0000000 +Sc G + 2.4700000E-01 1.0000000 +Sc S + 1.0049073E-02 1.0000000 +Sc P + 1.5843333E-02 1.0000000 +END + +basis "Ti_ma-tzvpp" SPHERICAL +Ti S + 2.1157569E+05 0.0002332 + 3.1714945E+04 0.0018080 + 7.2175477E+03 0.0093984 + 2.0429394E+03 0.0381569 + 6.6512896E+02 0.1237476 + 2.3874942E+02 0.2920855 + 9.2508691E+01 0.4122680 + 3.6403919E+01 0.2109053 +Ti S + 2.3272625E+02 -0.0249201 + 7.1791210E+01 -0.1174649 + 1.1158535E+01 0.5650334 + 4.6548135E+00 0.5621110 +Ti S + 6.8034629E+00 -0.2301143 + 1.1201076E+00 0.7210319 +Ti S + 4.8080119E-01 1.0000000 +Ti S + 8.5157275E-02 1.0000000 +Ti S + 3.2657477E-02 1.0000000 +Ti P + 1.0631475E+03 0.0024691 + 2.5156507E+02 0.0197733 + 8.0408555E+01 0.0909880 + 2.9768193E+01 0.2555990 + 1.1736831E+01 0.4048939 + 4.7142375E+00 0.2369340 +Ti P + 1.7796804E+01 -0.0278786 + 2.4272699E+00 0.5567291 + 9.6823446E-01 1.0055447 +Ti P + 3.7056694E-01 1.0000000 +Ti P + 1.4180000E-01 1.0000000 +Ti P + 5.4270000E-02 1.0000000 +Ti D + 3.7713385E+01 0.0115138 + 1.0692931E+01 0.0672463 + 3.6728447E+00 0.2148421 + 1.3588590E+00 0.3889089 +Ti D + 4.9213295E-01 1.0000000 +Ti D + 1.6330521E-01 1.0000000 +Ti D + 5.4000000E-02 1.0000000 +Ti F + 2.5390000E-01 1.0000000 +Ti F + 1.0750000E+00 1.0000000 +Ti G + 6.3400000E-01 1.0000000 +Ti S + 1.0885826E-02 1.0000000 +Ti P + 1.8090000E-02 1.0000000 +END + +basis "V_ma-tzvpp" SPHERICAL +V S + 2.3234065E+05 0.0002307 + 3.4828841E+04 0.0017888 + 7.9265449E+03 0.0092992 + 2.2437733E+03 0.0377615 + 7.3059323E+02 0.1225591 + 2.6232220E+02 0.2896351 + 1.0170404E+02 0.4100470 + 4.0064785E+01 0.2111361 +V S + 2.5524015E+02 -0.0244581 + 7.8804647E+01 -0.1152721 + 1.2340599E+01 0.5517475 + 5.1742019E+00 0.5450453 +V S + 7.6513894E+00 -0.2296764 + 1.2639760E+00 0.7168377 +V S + 5.3861762E-01 1.0000000 +V S + 9.2719296E-02 1.0000000 +V S + 3.4998055E-02 1.0000000 +V P + 1.1842369E+03 0.0024450 + 2.8023075E+02 0.0196435 + 8.9643627E+01 0.0907969 + 3.3242411E+01 0.2565077 + 1.3144514E+01 0.4081539 + 5.2948534E+00 0.2386038 +V P + 2.0175587E+01 -0.0282415 + 2.7605865E+00 0.5557464 + 1.1008901E+00 0.9931992 +V P + 4.2013311E-01 1.0000000 +V P + 1.6030000E-01 1.0000000 +V P + 6.1190000E-02 1.0000000 +V D + 4.3861135E+01 0.0114872 + 1.2516022E+01 0.0682472 + 4.3313855E+00 0.2183778 + 1.6138856E+00 0.3924521 +V D + 5.8749574E-01 1.0000000 +V D + 1.9515723E-01 1.0000000 +V D + 6.5000000E-02 1.0000000 +V F + 1.7080000E+00 1.0000000 +V F + 3.9800000E-01 1.0000000 +V G + 1.0090000E+00 1.0000000 +V S + 1.1666018E-02 1.0000000 +V P + 2.0396667E-02 1.0000000 +END + +basis "Cr_ma-tzvpp" SPHERICAL +Cr S + 2.5447781E+05 0.0002339 + 3.8131797E+04 0.0018143 + 8.6752931E+03 0.0094364 + 2.4550100E+03 0.0383436 + 7.9916218E+02 0.1245919 + 2.8690021E+02 0.2948970 + 1.1125413E+02 0.4184615 + 4.3864153E+01 0.2163376 +Cr S + 2.7932669E+02 -0.0234509 + 8.6274732E+01 -0.1108037 + 1.3555756E+01 0.5302897 + 5.6978113E+00 0.5160352 +Cr S + 8.5636583E+00 -0.3810955 + 1.3988297E+00 1.1991591 +Cr S + 5.7288171E-01 1.0000000 +Cr S + 9.0096171E-02 1.0000000 +Cr S + 3.4125885E-02 1.0000000 +Cr P + 1.3064399E+03 0.0024277 + 3.0925311E+02 0.0195440 + 9.8996274E+01 0.0906518 + 3.6756916E+01 0.2569928 + 1.4566657E+01 0.4093550 + 5.8739937E+00 0.2372939 +Cr P + 2.2891000E+01 -0.0281660 + 3.0855002E+00 0.5603412 + 1.2132329E+00 0.9811902 +Cr P + 4.4931681E-01 1.0000000 +Cr P + 1.6640000E-01 1.0000000 +Cr P + 6.1630000E-02 1.0000000 +Cr D + 4.3720074E+01 0.0136230 + 1.2391243E+01 0.0789352 + 4.2639442E+00 0.2383384 + 1.5525222E+00 0.3952685 +Cr D + 5.3761929E-01 1.0000000 +Cr D + 1.6493173E-01 1.0000000 +Cr D + 5.1000000E-02 1.0000000 +Cr F + 2.3410000E+00 1.0000000 +Cr F + 5.4200000E-01 1.0000000 +Cr G + 1.3820000E+00 1.0000000 +Cr S + 1.1375295E-02 1.0000000 +Cr P + 2.0543333E-02 1.0000000 +END + +basis "Mn_ma-tzvpp" SPHERICAL +Mn S + 2.7718500E+05 0.0002284 + 4.1550770E+04 0.0017708 + 9.4559700E+03 0.0092077 + 2.6765206E+03 0.0374160 + 8.7146688E+02 0.1216486 + 3.1298306E+02 0.2882439 + 1.2144454E+02 0.4104160 + 4.7922599E+01 0.2137238 +Mn S + 3.0366723E+02 -0.0245899 + 9.3881403E+01 -0.1160261 + 1.4879421E+01 0.5511206 + 6.2865201E+00 0.5370756 +Mn S + 9.4858591E+00 -0.2288926 + 1.5698706E+00 0.7119617 +Mn S + 6.5903214E-01 1.0000000 +Mn S + 1.0686292E-01 1.0000000 +Mn S + 3.9267435E-02 1.0000000 +Mn P + 1.4447978E+03 0.0023994 + 3.4206551E+02 0.0193693 + 1.0958401E+02 0.0902361 + 4.0747988E+01 0.2574547 + 1.6188627E+01 0.4127235 + 6.5484506E+00 0.2408770 +Mn P + 2.5357086E+01 -0.0287072 + 3.4830169E+00 0.5520810 + 1.3858801E+00 0.9722690 +Mn P + 5.2555095E-01 1.0000000 +Mn P + 1.9930000E-01 1.0000000 +Mn P + 7.5570000E-02 1.0000000 +Mn D + 5.6563189E+01 0.0115432 + 1.6278735E+01 0.0702998 + 5.6964274E+00 0.2245077 + 2.1411148E+00 0.3970307 +Mn D + 7.8291802E-01 1.0000000 +Mn D + 2.5952311E-01 1.0000000 +Mn D + 8.6000000E-02 1.0000000 +Mn F + 2.9750000E+00 1.0000000 +Mn F + 7.2000000E-01 1.0000000 +Mn G + 1.7550000E+00 1.0000000 +Mn S + 1.3089145E-02 1.0000000 +Mn P + 2.5190000E-02 1.0000000 +END + +basis "Fe_ma-tzvpp" SPHERICAL +Fe S + 3.0078485E+05 0.0002281 + 4.5088971E+04 0.0017682 + 1.0262516E+04 0.0091927 + 2.9052897E+03 0.0373555 + 9.4611487E+02 0.1215111 + 3.3987833E+02 0.2881888 + 1.3194426E+02 0.4112661 + 5.2111494E+01 0.2151858 +Fe S + 3.2948839E+02 -0.0247452 + 1.0192333E+02 -0.1168309 + 1.6240463E+01 0.5529362 + 6.8840676E+00 0.5360164 +Fe S + 1.0470694E+01 -0.2291271 + 1.7360040E+00 0.7115932 +Fe S + 7.2577289E-01 1.0000000 +Fe S + 1.1595528E-01 1.0000000 +Fe S + 4.1968228E-02 1.0000000 +Fe P + 1.5853960E+03 0.0023794 + 3.7538006E+02 0.0192532 + 1.2031817E+02 0.0900218 + 4.4788749E+01 0.2579817 + 1.7829279E+01 0.4149265 + 7.2247154E+00 0.2420747 +Fe P + 2.8143220E+01 -0.0290418 + 3.8743241E+00 0.5531226 + 1.5410752E+00 0.9677114 +Fe P + 5.8285615E-01 1.0000000 +Fe P + 2.2040000E-01 1.0000000 +Fe P + 8.3380000E-02 1.0000000 +Fe D + 6.1996675E+01 0.0119720 + 1.7873733E+01 0.0732101 + 6.2744783E+00 0.2310309 + 2.3552337E+00 0.3991071 +Fe D + 8.5432240E-01 1.0000000 +Fe D + 2.7869254E-01 1.0000000 +Fe D + 9.1000000E-02 1.0000000 +Fe F + 3.4650000E+00 1.0000000 +Fe F + 8.4300000E-01 1.0000000 +Fe G + 2.1280000E+00 1.0000000 +Fe S + 1.3989409E-02 1.0000000 +Fe P + 2.7793333E-02 1.0000000 +END + +basis "Co_ma-tzvpp" SPHERICAL +Co S + 3.2581702E+05 0.0002257 + 4.8839636E+04 0.0017499 + 1.1114937E+04 0.0091003 + 3.1461604E+03 0.0369963 + 1.0244378E+03 0.1204427 + 3.6802509E+02 0.2859873 + 1.4291229E+02 0.4090831 + 5.6482649E+01 0.2150015 +Co S + 3.5640298E+02 -0.0247671 + 1.1031165E+02 -0.1170214 + 1.7659635E+01 0.5521552 + 7.5059030E+00 0.5324688 +Co S + 1.1501807E+01 -0.2294247 + 1.9081995E+00 0.7118093 +Co S + 7.9396697E-01 1.0000000 +Co S + 1.2444449E-01 1.0000000 +Co S + 4.4444645E-02 1.0000000 +Co P + 1.7311369E+03 0.0023906 + 4.0991750E+02 0.0193830 + 1.3145649E+02 0.0909054 + 4.8987440E+01 0.2614668 + 1.9537079E+01 0.4215726 + 7.9287282E+00 0.2457181 +Co P + 3.1076018E+01 -0.0294381 + 4.2835181E+00 0.5561557 + 1.7022922E+00 0.9677220 +Co P + 6.4202909E-01 1.0000000 +Co P + 2.4210000E-01 1.0000000 +Co P + 9.1320000E-02 1.0000000 +Co D + 6.8140745E+01 0.0119838 + 1.9685241E+01 0.0736885 + 6.9322129E+00 0.2308550 + 2.6025126E+00 0.3928106 +Co D + 9.4016837E-01 1.0000000 +Co D + 3.0381458E-01 1.0000000 +Co D + 9.8000000E-02 1.0000000 +Co F + 3.9550000E+00 1.0000000 +Co F + 9.6500000E-01 1.0000000 +Co G + 2.5000000E+00 1.0000000 +Co S + 1.4814882E-02 1.0000000 +Co P + 3.0440000E-02 1.0000000 +END + +basis "Ni_ma-tzvpp" SPHERICAL +Ni S + 3.5153573E+05 0.0002253 + 5.2695809E+04 0.0017469 + 1.1992468E+04 0.0090850 + 3.3945777E+03 0.0369407 + 1.1053595E+03 0.1203282 + 3.9714678E+02 0.2859672 + 1.5427543E+02 0.4098302 + 6.1018724E+01 0.2162064 +Ni S + 3.8445560E+02 -0.0246513 + 1.1904879E+02 -0.1165851 + 1.9137012E+01 0.5486413 + 8.1526719E+00 0.5264005 +Ni S + 1.2579409E+01 -0.2279788 + 2.0870866E+00 0.7070374 +Ni S + 8.6432569E-01 1.0000000 +Ni S + 1.3283169E-01 1.0000000 +Ni S + 4.6845328E-02 1.0000000 +Ni P + 1.8830907E+03 0.0023748 + 4.4595155E+02 0.0192895 + 1.4308431E+02 0.0907182 + 5.3372921E+01 0.2618141 + 2.1321919E+01 0.4230915 + 8.6643562E+00 0.2464169 +Ni P + 3.4144255E+01 -0.0296771 + 4.7122456E+00 0.5561682 + 1.8709232E+00 0.9635777 +Ni P + 7.0370016E-01 1.0000000 +Ni P + 2.6460000E-01 1.0000000 +Ni P + 9.9550000E-02 1.0000000 +Ni D + 7.4591603E+01 0.0120775 + 2.1590633E+01 0.0746373 + 7.6246143E+00 0.2323678 + 2.8632207E+00 0.3904265 +Ni D + 1.0311063E+00 1.0000000 +Ni D + 3.3060761E-01 1.0000000 +Ni D + 1.0600000E-01 1.0000000 +Ni F + 4.4460000E+00 1.0000000 +Ni F + 1.0870000E+00 1.0000000 +Ni G + 2.8720000E+00 1.0000000 +Ni S + 1.5615109E-02 1.0000000 +Ni P + 3.3183333E-02 1.0000000 +END + +basis "Cu_ma-tzvpp" SPHERICAL +Cu S + 3.7751880E+05 0.0002281 + 5.6589984E+04 0.0017688 + 1.2878712E+04 0.0091993 + 3.6453752E+03 0.0374110 + 1.1870073E+03 0.1218987 + 4.2646422E+02 0.2898390 + 1.6570660E+02 0.4153187 + 6.5598943E+01 0.2190580 +Cu S + 4.1441266E+02 -0.0246825 + 1.2832056E+02 -0.1171683 + 2.0622090E+01 0.5530132 + 8.7821226E+00 0.5224272 +Cu S + 1.3741372E+01 -0.2273606 + 2.2431247E+00 0.7176121 +Cu S + 8.9370549E-01 1.0000000 +Cu S + 1.0836700E-01 1.0000000 +Cu S + 3.8806178E-02 1.0000000 +Cu P + 2.0347597E+03 0.0023525 + 4.8190468E+02 0.0191341 + 1.5467483E+02 0.0901711 + 5.7740577E+01 0.2606328 + 2.3099053E+01 0.4209349 + 9.3882479E+00 0.2434462 +Cu P + 3.7596171E+01 -0.0289911 + 5.1240691E+00 0.5491908 + 2.0119996E+00 0.9379333 +Cu P + 7.3860686E-01 1.0000000 +Cu P + 2.7110000E-01 1.0000000 +Cu P + 9.9540000E-02 1.0000000 +Cu D + 7.4129461E+01 0.0143632 + 2.1359843E+01 0.0866282 + 7.4995241E+00 0.2563143 + 2.7601394E+00 0.4037406 +Cu D + 9.5362061E-01 1.0000000 +Cu D + 2.8420863E-01 1.0000000 +Cu D + 8.5000000E-02 1.0000000 +Cu F + 1.2090000E+00 1.0000000 +Cu F + 4.9360000E+00 1.0000000 +Cu G + 3.2450000E+00 1.0000000 +Cu S + 1.2935393E-02 1.0000000 +Cu P + 3.3180000E-02 1.0000000 +END + +basis "Zn_ma-tzvpp" SPHERICAL +Zn S + 4.0592431E+05 0.0002244 + 6.0846956E+04 0.0017402 + 1.3847343E+04 0.0090513 + 3.9196159E+03 0.0368173 + 1.2763594E+03 0.1200485 + 4.5867254E+02 0.2857606 + 1.7828725E+02 0.4108746 + 7.0612193E+01 0.2181696 +Zn S + 4.4388078E+02 -0.0249343 + 1.3755875E+02 -0.1181796 + 2.2268083E+01 0.5536732 + 9.5217311E+00 0.5262893 +Zn S + 1.4874114E+01 -0.2292996 + 2.4647518E+00 0.7113548 +Zn S + 1.0113272E+00 1.0000000 +Zn S + 1.4919852E-01 1.0000000 +Zn S + 5.1441873E-02 1.0000000 +Zn P + 2.2053509E+03 0.0023356 + 5.2235301E+02 0.0190310 + 1.6773056E+02 0.0899558 + 6.2670045E+01 0.2611325 + 2.5109749E+01 0.4234845 + 1.0225143E+01 0.2461893 +Zn P + 4.0713443E+01 -0.0300297 + 5.6247091E+00 0.5557525 + 2.2279949E+00 0.9558101 +Zn P + 8.3354742E-01 1.0000000 +Zn P + 1.6245500E-01 1.0000000 +Zn P + 4.7769000E-02 1.0000000 +Zn D + 8.8554315E+01 0.0127282 + 2.5721526E+01 0.0793945 + 9.1278368E+00 0.2449151 + 3.4312364E+00 0.4039053 +Zn D + 1.2308921E+00 1.0000000 +Zn D + 3.9031845E-01 1.0000000 +Zn D + 1.2400000E-01 1.0000000 +Zn F + 1.4330000E+00 1.0000000 +Zn F + 5.6940000E+00 1.0000000 +Zn G + 3.6170000E+00 1.0000000 +Zn S + 1.7147291E-02 1.0000000 +Zn P + 1.5923000E-02 1.0000000 +END + +basis "Ga_ma-tzvpp" SPHERICAL +Ga S + 4.3554866E+05 0.0002365 + 6.5289589E+04 0.0018335 + 1.4858784E+04 0.0095372 + 4.2059735E+03 0.0388034 + 1.3696416E+03 0.1266160 + 4.9230349E+02 0.3017531 + 1.9141923E+02 0.4354393 + 7.5840559E+01 0.2328236 +Ga S + 4.7430811E+02 -0.0267437 + 1.4710298E+02 -0.1265466 + 2.3982599E+01 0.5884035 + 1.0298230E+01 0.5632427 +Ga S + 1.6050381E+01 -0.2451644 + 2.6988469E+00 0.7457805 +Ga S + 1.1428589E+00 1.0000000 +Ga S + 2.0217652E-01 1.0000000 +Ga S + 7.1980152E-02 1.0000000 +Ga P + 2.4320171E+03 0.0022434 + 5.7612050E+02 0.0183423 + 1.8511584E+02 0.0872797 + 6.9246573E+01 0.2568487 + 2.7818108E+01 0.4239838 + 1.1420230E+01 0.2570134 +Ga P + 4.2819662E+01 -0.0193265 + 6.3885901E+00 0.3157139 + 2.6698993E+00 0.5761779 +Ga P + 1.0781784E+00 1.0000000 +Ga P + 2.2796559E-01 1.0000000 +Ga P + 6.2836235E-02 1.0000000 +Ga D + 1.0392332E+02 0.0114646 + 3.0371094E+01 0.0736257 + 1.0872078E+01 0.2350511 + 4.1549138E+00 0.4031856 + 1.5345659E+00 0.4082475 +Ga D + 5.1114264E-01 1.0000000 +Ga D + 3.0622000E-01 1.0000000 +Ga D + 1.1391309E-01 1.0000000 +Ga F + 3.0996095E-01 1.0000000 +Ga S + 2.3993384E-02 1.0000000 +Ga P + 2.0945412E-02 1.0000000 +END + +basis "Ge_ma-tzvpp" SPHERICAL +Ge S + 4.6611501E+05 0.0002249 + 6.9875421E+04 0.0017435 + 1.5903277E+04 0.0090691 + 4.5018233E+03 0.0369062 + 1.4660571E+03 0.1205017 + 5.2707842E+02 0.2874864 + 2.0500395E+02 0.4162232 + 8.1251596E+01 0.2239785 +Ge S + 5.0574661E+02 -0.0251846 + 1.5696594E+02 -0.1189893 + 2.5761448E+01 0.5493014 + 1.1106655E+01 0.5293931 +Ge S + 1.7272059E+01 -0.2285460 + 2.9438289E+00 0.6837793 +Ge S + 1.2839165E+00 1.0000000 +Ge S + 2.5873337E-01 1.0000000 +Ge S + 9.3524913E-02 1.0000000 +Ge P + 2.6339346E+03 0.0022144 + 6.2400162E+02 0.0181409 + 2.0058528E+02 0.0866322 + 7.5097082E+01 0.2564902 + 3.0214388E+01 0.4265861 + 1.2440088E+01 0.2620053 +Ge P + 4.5981316E+01 -0.0203218 + 6.9945654E+00 0.3201374 + 2.9686001E+00 0.5905101 +Ge P + 1.2320988E+00 1.0000000 +Ge P + 2.8981615E-01 1.0000000 +Ge P + 8.5564606E-02 1.0000000 +Ge D + 1.1944888E+02 0.0105865 + 3.5062915E+01 0.0696013 + 1.2636925E+01 0.2280704 + 4.8888673E+00 0.4030107 + 1.8453195E+00 0.4130485 +Ge D + 6.3571159E-01 1.0000000 +Ge D + 3.5492132E-01 1.0000000 +Ge D + 1.3155709E-01 1.0000000 +Ge F + 3.6210645E-01 1.0000000 +Ge S + 3.1174971E-02 1.0000000 +Ge P + 2.8521535E-02 1.0000000 +END + +basis "As_ma-tzvpp" SPHERICAL +As S + 4.9803242E+05 0.0002274 + 7.4656869E+04 0.0017633 + 1.6990960E+04 0.0091728 + 4.8096200E+03 0.0373378 + 1.5662887E+03 0.1219954 + 5.6321360E+02 0.2913748 + 2.1911180E+02 0.4232635 + 8.6866061E+01 0.2292146 +As S + 5.3819512E+02 -0.0252542 + 1.6714850E+02 -0.1191546 + 2.7605517E+01 0.5462850 + 1.1947859E+01 0.5300152 +As S + 1.8538023E+01 -0.2347919 + 3.2018986E+00 0.6916705 +As S + 1.4356522E+00 1.0000000 +As S + 3.1837805E-01 1.0000000 +As S + 1.1622632E-01 1.0000000 +As P + 2.6789422E+03 0.0023319 + 6.3461766E+02 0.0190421 + 2.0393968E+02 0.0902297 + 7.6323890E+01 0.2616904 + 3.0664125E+01 0.4185717 + 1.2505057E+01 0.2344783 +As P + 4.9256230E+01 -0.0212355 + 7.7274891E+00 0.3047021 + 3.5410493E+00 0.5288837 + 1.6985586E+00 0.3727225 +As P + 7.6848071E-01 1.0000000 +As P + 3.0050823E-01 1.0000000 +As P + 9.8190639E-02 1.0000000 +As D + 1.3533289E+02 0.0099291 + 3.9860213E+01 0.0665688 + 1.4446428E+01 0.2227577 + 5.6432900E+00 0.4030922 + 2.1668189E+00 0.4167167 +As D + 7.6514971E-01 1.0000000 +As D + 4.2434653E-01 1.0000000 +As D + 1.6331527E-01 1.0000000 +As F + 4.3271941E-01 1.0000000 +As S + 3.8742107E-02 1.0000000 +As P + 3.2730213E-02 1.0000000 +END + +basis "Se_ma-tzvpp" SPHERICAL +Se S + 5.3107167E+05 0.0002411 + 7.9603044E+04 0.0018696 + 1.8115844E+04 0.0097272 + 5.1278923E+03 0.0396048 + 1.6699131E+03 0.1294886 + 6.0057535E+02 0.3095944 + 2.3370021E+02 0.4511577 + 9.2672444E+01 0.2457919 +Se S + 5.7157514E+02 -0.0268957 + 1.7763686E+02 -0.1267099 + 2.9517767E+01 0.5769900 + 1.2824400E+01 0.5636908 +Se S + 1.9848236E+01 -0.2513242 + 3.4744018E+00 0.7290542 +Se S + 1.5988911E+00 1.0000000 +Se S + 3.8333469E-01 1.0000000 +Se S + 1.4049742E-01 1.0000000 +Se P + 2.8153501E+03 0.0025569 + 6.6692558E+02 0.0208740 + 2.1434213E+02 0.0987721 + 8.0246688E+01 0.2847182 + 3.2251081E+01 0.4500358 + 1.3106433E+01 0.2441609 +Se P + 5.3366109E+01 -0.0215585 + 8.1827777E+00 0.3266231 + 3.6239946E+00 0.5774050 + 1.6341591E+00 0.3430132 +Se P + 5.8418320E-01 1.0000000 +Se P + 2.3966269E-01 1.0000000 +Se P + 8.8785135E-02 1.0000000 +Se D + 1.5182910E+02 0.0093970 + 4.4839993E+01 0.0640865 + 1.6329000E+01 0.2183424 + 6.4305058E+00 0.4031479 + 2.5048025E+00 0.4196649 +Se D + 9.0271148E-01 1.0000000 +Se D + 4.7683613E-01 1.0000000 +Se D + 1.8535160E-01 1.0000000 +Se F + 4.8866905E-01 1.0000000 +Se S + 4.6832475E-02 1.0000000 +Se P + 2.9595045E-02 1.0000000 +END + +basis "Br_ma-tzvpp" SPHERICAL +Br S + 5.6507325E+05 0.0002366 + 8.4701723E+04 0.0018348 + 1.9276272E+04 0.0095466 + 5.4564285E+03 0.0388771 + 1.7769504E+03 0.1271831 + 6.3919398E+02 0.3043766 + 2.4878824E+02 0.4449094 + 9.8678305E+01 0.2438164 +Br S + 6.0607825E+02 -0.0265272 + 1.8845598E+02 -0.1248458 + 3.1497145E+01 0.5646868 + 1.3736008E+01 0.5555527 +Br S + 2.1203213E+01 -0.2494092 + 3.7616420E+00 0.7121312 +Br S + 1.7735934E+00 1.0000000 +Br S + 4.5197414E-01 1.0000000 +Br S + 1.6613377E-01 1.0000000 +Br P + 3.0196956E+03 0.0024971 + 7.1535481E+02 0.0204193 + 2.2998329E+02 0.0968971 + 8.6167845E+01 0.2805390 + 3.4667871E+01 0.4460639 + 1.4113870E+01 0.2441007 +Br P + 5.7085653E+01 -0.0218560 + 8.8193846E+00 0.3270708 + 3.9340303E+00 0.5785523 + 1.7998830E+00 0.3357099 +Br P + 6.6899411E-01 1.0000000 +Br P + 2.7136238E-01 1.0000000 +Br P + 1.0083790E-01 1.0000000 +Br D + 1.6885370E+02 0.0089664 + 4.9977950E+01 0.0620621 + 1.8274913E+01 0.2147473 + 7.2455695E+00 0.4033534 + 2.8562315E+00 0.4220881 +Br D + 1.0459621E+00 1.0000000 +Br D + 5.6865655E-01 1.0000000 +Br D + 2.2031490E-01 1.0000000 +Br F + 5.7083312E-01 1.0000000 +Br S + 5.5377924E-02 1.0000000 +Br P + 3.3612634E-02 1.0000000 +END + +basis "Kr_ma-tzvpp" SPHERICAL +Kr S + 6.0025098E+05 0.0002374 + 8.9976651E+04 0.0018410 + 2.0476814E+04 0.0095796 + 5.7961554E+03 0.0390207 + 1.8875913E+03 0.1277265 + 6.7911459E+02 0.3059652 + 2.6438245E+02 0.4485747 + 1.0488369E+02 0.2472296 +Kr S + 6.4147371E+02 -0.0267453 + 1.9957525E+02 -0.1257112 + 3.3545463E+01 0.5648374 + 1.4683955E+01 0.5597277 +Kr S + 2.2603102E+01 -0.2529877 + 4.0650683E+00 0.7099216 +Kr S + 1.9611027E+00 1.0000000 +Kr S + 5.2465148E-01 1.0000000 +Kr S + 1.9332400E-01 1.0000000 +Kr P + 3.2329590E+03 0.0024886 + 7.6596443E+02 0.0203790 + 2.4633941E+02 0.0969772 + 9.2365283E+01 0.2819996 + 3.7199510E+01 0.4511625 + 1.5172167E+01 0.2491713 +Kr P + 6.0931322E+01 -0.0221736 + 9.4792601E+00 0.3283846 + 4.2564686E+00 0.5812500 + 1.9729314E+00 0.3286354 +Kr P + 7.6337109E-01 1.0000000 +Kr P + 3.0943626E-01 1.0000000 +Kr P + 1.1569704E-01 1.0000000 +Kr D + 1.8641761E+02 0.0086120 + 5.5274124E+01 0.0603944 + 2.0283219E+01 0.2118133 + 8.0884537E+00 0.4036629 + 3.2214034E+00 0.4240286 +Kr D + 1.1952170E+00 1.0000000 +Kr D + 6.4800000E-01 1.0000000 +Kr D + 2.5100000E-01 1.0000000 +Kr F + 6.2800000E-01 1.0000000 +Kr S + 6.4441332E-02 1.0000000 +Kr P + 3.8565682E-02 1.0000000 +END + +basis "Rb_ma-tzvpp" SPHERICAL +Rb S + 7.4744618E+00 0.2699787 + 6.7296181E+00 -0.4262925 +Rb S + 2.7816640E+00 1.0000000 +Rb S + 5.3452175E-01 1.0000000 +Rb S + 2.2368793E-01 1.0000000 +Rb S + 3.2410407E-02 1.0000000 +Rb S + 1.4171047E-02 1.0000000 +Rb P + 5.6720643E+00 0.0481142 + 3.3320184E+00 -0.1848513 + 8.0150055E-01 0.4281186 + 3.6302220E-01 0.5867317 +Rb P + 1.5733924E-01 1.0000000 +Rb P + 4.0000000E-02 1.0000000 +Rb P + 1.6000000E-02 1.0000000 +Rb D + 2.5907867E-01 1.0000000 +Rb D + 4.2507438E-02 1.0000000 +Rb D + 1.1909277E-02 1.0000000 +Rb F + 8.5245000E-01 1.0000000 +Rb S + 4.7236825E-03 1.0000000 +Rb P + 5.3333333E-03 1.0000000 +END + +basis "Sr_ma-tzvpp" SPHERICAL +Sr S + 1.0000000E+01 -0.1853055 + 8.5000000E+00 0.3397036 +Sr S + 3.0057049E+00 1.0000000 +Sr S + 6.1161288E-01 1.0000000 +Sr S + 2.7393841E-01 1.0000000 +Sr S + 5.7435565E-02 1.0000000 +Sr S + 2.3338199E-02 1.0000000 +Sr P + 7.5883078E+00 0.0337317 + 3.6731307E+00 -0.2052319 + 9.0496618E-01 0.4920997 + 4.3310256E-01 0.6210530 +Sr P + 2.0222169E-01 1.0000000 +Sr P + 7.2000000E-02 1.0000000 +Sr P + 2.5000000E-02 1.0000000 +Sr D + 3.6180810E+00 -0.0075010 + 9.9665600E-01 0.1080980 + 3.9073500E-01 0.2785400 +Sr D + 1.2277000E-01 1.0000000 +Sr D + 3.6655000E-02 1.0000000 +Sr F + 9.9540000E-01 1.0000000 +Sr S + 7.7793996E-03 1.0000000 +Sr P + 8.3333333E-03 1.0000000 +END + +basis "Y_ma-tzvpp" SPHERICAL +Y S + 1.0000000E+01 -0.1748769 + 8.5000000E+00 0.3415235 +Y S + 3.3653905E+00 1.0000000 +Y S + 6.8860679E-01 1.0000000 +Y S + 3.1191503E-01 1.0000000 +Y S + 7.0326043E-02 1.0000000 +Y S + 2.7733859E-02 1.0000000 +Y P + 8.0554094E+00 0.0364110 + 4.0163459E+00 -0.2087257 + 1.0232915E+00 0.4895693 + 4.9843562E-01 0.6061194 +Y P + 2.3307662E-01 1.0000000 +Y P + 8.0000000E-02 1.0000000 +Y P + 2.7000000E-02 1.0000000 +Y D + 3.9030833E+00 -0.0098210 + 1.1363234E+00 0.1918363 + 4.5617044E-01 0.4059779 +Y D + 1.7470951E-01 1.0000000 +Y D + 6.1978797E-02 1.0000000 +Y F + 3.8611000E-01 1.0000000 +Y F + 1.0766000E-01 1.0000000 +Y G + 1.1149000E-01 1.0000000 +Y S + 9.2446198E-03 1.0000000 +Y P + 9.0000000E-03 1.0000000 +END + +basis "Zr_ma-tzvpp" SPHERICAL +Zr S + 1.1000000E+01 -0.1907560 + 9.5000000E+00 0.3389559 +Zr S + 3.6383668E+00 1.0000000 +Zr S + 7.6822027E-01 1.0000000 +Zr S + 3.4036824E-01 1.0000000 +Zr S + 7.5261298E-02 1.0000000 +Zr S + 3.0131405E-02 1.0000000 +Zr P + 8.6066306E+00 0.0404043 + 4.4400980E+00 -0.2118775 + 1.1281027E+00 0.4916427 + 5.4346076E-01 0.5730337 +Zr P + 2.5022406E-01 1.0000000 +Zr P + 8.5000000E-02 1.0000000 +Zr P + 2.9000000E-02 1.0000000 +Zr D + 4.5567958E+00 -0.0096191 + 1.2904940E+00 0.2056999 + 5.1646987E-01 0.4183138 +Zr D + 1.9349798E-01 1.0000000 +Zr D + 6.7309810E-02 1.0000000 +Zr F + 6.5322000E-01 1.0000000 +Zr F + 1.8293000E-01 1.0000000 +Zr G + 2.8989000E-01 1.0000000 +Zr S + 1.0043802E-02 1.0000000 +Zr P + 9.6666667E-03 1.0000000 +END + +basis "Nb_ma-tzvpp" SPHERICAL +Nb S + 1.2000000E+01 -0.2021951 + 1.0500000E+01 0.3364011 +Nb S + 3.9276063E+00 1.0000000 +Nb S + 8.5976543E-01 1.0000000 +Nb S + 3.9074088E-01 1.0000000 +Nb S + 8.6387260E-02 1.0000000 +Nb S + 3.2906200E-02 1.0000000 +Nb P + 9.2056286E+00 0.0433477 + 4.8679632E+00 -0.2130248 + 1.2442156E+00 0.4810213 + 6.0390590E-01 0.5391786 +Nb P + 2.7967676E-01 1.0000000 +Nb P + 9.0000000E-02 1.0000000 +Nb P + 3.0000000E-02 1.0000000 +Nb D + 4.6170976E+00 -0.0135745 + 1.5663438E+00 0.2037431 + 6.6952426E-01 0.4299745 +Nb D + 2.7140947E-01 1.0000000 +Nb D + 1.0054427E-01 1.0000000 +Nb F + 9.1801000E-01 1.0000000 +Nb F + 2.5820000E-01 1.0000000 +Nb G + 4.6829000E-01 1.0000000 +Nb S + 1.0968733E-02 1.0000000 +Nb P + 1.0000000E-02 1.0000000 +END + +basis "Mo_ma-tzvpp" SPHERICAL +Mo S + 1.4000000E+01 -0.2249004 + 1.2500000E+01 0.3315125 +Mo S + 4.0921502E+00 1.0000000 +Mo S + 9.7053603E-01 1.0000000 +Mo S + 4.4217620E-01 1.0000000 +Mo S + 9.2915024E-02 1.0000000 +Mo S + 3.5016314E-02 1.0000000 +Mo P + 8.8931118E+00 0.0699944 + 5.4689112E+00 -0.2354714 + 1.3548473E+00 0.4631546 + 6.5494867E-01 0.4882018 +Mo P + 3.0428197E-01 1.0000000 +Mo P + 1.0000000E-01 1.0000000 +Mo P + 3.3000000E-02 1.0000000 +Mo D + 5.0044445E+00 -0.0215874 + 1.7736823E+00 0.2095868 + 7.6950592E-01 0.4373088 +Mo D + 3.1530879E-01 1.0000000 +Mo D + 1.1754374E-01 1.0000000 +Mo F + 1.1805100E+00 1.0000000 +Mo F + 3.3348000E-01 1.0000000 +Mo G + 6.4670000E-01 1.0000000 +Mo S + 1.1672105E-02 1.0000000 +Mo P + 1.1000000E-02 1.0000000 +END + +basis "Tc_ma-tzvpp" SPHERICAL +Tc S + 1.5000000E+01 -0.1994541 + 1.2910582E+01 0.3368992 +Tc S + 4.4493321E+00 1.0000000 +Tc S + 1.0548409E+00 1.0000000 +Tc S + 4.7909677E-01 1.0000000 +Tc S + 9.9124163E-02 1.0000000 +Tc S + 3.6882800E-02 1.0000000 +Tc P + 1.0027138E+01 0.0614816 + 5.8463420E+00 -0.2360073 + 1.4968345E+00 0.4774648 + 7.2934632E-01 0.5073154 +Tc P + 3.3913559E-01 1.0000000 +Tc P + 1.1000000E-01 1.0000000 +Tc P + 3.5000000E-02 1.0000000 +Tc D + 5.0906269E+00 -0.0321764 + 2.0156179E+00 0.2128080 + 8.8113887E-01 0.4440331 +Tc D + 3.6427095E-01 1.0000000 +Tc D + 1.3678402E-01 1.0000000 +Tc F + 1.4406400E+00 1.0000000 +Tc F + 4.0875000E-01 1.0000000 +Tc G + 8.2510000E-01 1.0000000 +Tc S + 1.2294267E-02 1.0000000 +Tc P + 1.1666667E-02 1.0000000 +END + +basis "Ru_ma-tzvpp" SPHERICAL +Ru S + 1.6000000E+01 -0.2063400 + 1.3910582E+01 0.3355044 +Ru S + 4.7967971E+00 1.0000000 +Ru S + 1.1555426E+00 1.0000000 +Ru S + 5.2455741E-01 1.0000000 +Ru S + 1.0734573E-01 1.0000000 +Ru S + 3.9432760E-02 1.0000000 +Ru P + 1.1187209E+01 0.0532251 + 6.2477689E+00 -0.2273166 + 1.6279473E+00 0.4786949 + 7.9326494E-01 0.5021331 +Ru P + 3.6707277E-01 1.0000000 +Ru P + 1.1500000E-01 1.0000000 +Ru P + 3.7000000E-02 1.0000000 +Ru D + 5.7341847E+00 -0.0352661 + 2.2483686E+00 0.2180250 + 9.8376978E-01 0.4470957 +Ru D + 4.0379446E-01 1.0000000 +Ru D + 1.4978618E-01 1.0000000 +Ru F + 1.7077900E+00 1.0000000 +Ru F + 4.8442000E-01 1.0000000 +Ru G + 1.0093000E+00 1.0000000 +Ru S + 1.3144253E-02 1.0000000 +Ru P + 1.2333333E-02 1.0000000 +END + +basis "Rh_ma-tzvpp" SPHERICAL +Rh S + 1.7000000E+01 -0.1669080 + 1.3910582E+01 0.3423500 +Rh S + 5.2481265E+00 1.0000000 +Rh S + 1.2262576E+00 1.0000000 +Rh S + 5.3930216E-01 1.0000000 +Rh S + 1.0130730E-01 1.0000000 +Rh S + 3.7124139E-02 1.0000000 +Rh P + 1.1767104E+01 0.0594949 + 6.7485133E+00 -0.2373585 + 1.7502680E+00 0.4901933 + 8.4321166E-01 0.5062393 +Rh P + 3.8295545E-01 1.0000000 +Rh P + 1.1500000E-01 1.0000000 +Rh P + 3.7000000E-02 1.0000000 +Rh D + 1.9857830E+01 0.0066961 + 1.0061378E+01 -0.0219817 + 2.2619546E+00 0.3791871 + 9.7098845E-01 0.6728998 +Rh D + 3.8391195E-01 1.0000000 +Rh D + 1.3537027E-01 1.0000000 +Rh F + 1.9750700E+00 1.0000000 +Rh F + 5.6009000E-01 1.0000000 +Rh G + 1.1935000E+00 1.0000000 +Rh S + 1.2374713E-02 1.0000000 +Rh P + 1.2333333E-02 1.0000000 +END + +basis "Pd_ma-tzvpp" SPHERICAL +Pd S + 1.8000000E+01 -0.1660539 + 1.4662134E+01 0.3489996 +Pd S + 5.6388709E+00 1.0000000 +Pd S + 1.3198953E+00 1.0000000 +Pd S + 5.7817909E-01 1.0000000 +Pd S + 1.0352166E-01 1.0000000 +Pd S + 3.7548443E-02 1.0000000 +Pd P + 1.2552899E+01 0.0617290 + 7.2444496E+00 -0.2417863 + 1.8905941E+00 0.4945320 + 9.0737169E-01 0.5045436 +Pd P + 4.0877211E-01 1.0000000 +Pd P + 1.1500000E-01 1.0000000 +Pd P + 3.7000000E-02 1.0000000 +Pd D + 2.2357458E+01 0.0039559 + 1.0682526E+01 -0.0140390 + 2.4858233E+00 0.2421948 + 1.0735334E+00 0.4258028 +Pd D + 4.2613843E-01 1.0000000 +Pd D + 1.5046355E-01 1.0000000 +Pd F + 2.2424600E+00 1.0000000 +Pd F + 6.3575000E-01 1.0000000 +Pd G + 1.3777000E+00 1.0000000 +Pd S + 1.2516148E-02 1.0000000 +Pd P + 1.2333333E-02 1.0000000 +END + +basis "Ag_ma-tzvpp" SPHERICAL +Ag S + 1.9000000E+01 -0.1660010 + 1.5428200E+01 0.3566510 +Ag S + 6.0553507E+00 1.0000000 +Ag S + 1.4162369E+00 1.0000000 +Ag S + 6.1758636E-01 1.0000000 +Ag S + 1.0474197E-01 1.0000000 +Ag S + 3.7685106E-02 1.0000000 +Ag P + 1.3188180E+01 0.0669287 + 7.7952789E+00 -0.2473524 + 2.0351572E+00 0.4915428 + 9.8093915E-01 0.4974161 +Ag P + 4.4451180E-01 1.0000000 +Ag P + 1.3000000E-01 1.0000000 +Ag P + 4.1200000E-02 1.0000000 +Ag D + 2.5784397E+01 0.0035645 + 1.1396637E+01 -0.0129843 + 2.7345581E+00 0.2410883 + 1.1873584E+00 0.4241233 +Ag D + 4.7316911E-01 1.0000000 +Ag D + 1.6746018E-01 1.0000000 +Ag F + 2.5100300E+00 1.0000000 +Ag F + 7.1142000E-01 1.0000000 +Ag G + 1.5619000E+00 1.0000000 +Ag S + 1.2561702E-02 1.0000000 +Ag P + 1.3733333E-02 1.0000000 +END + +basis "Cd_ma-tzvpp" SPHERICAL +Cd S + 2.0000000E+01 -0.1740120 + 1.6309052E+01 0.3713728 +Cd S + 6.4512710E+00 1.0000000 +Cd S + 1.5350047E+00 1.0000000 +Cd S + 6.8983632E-01 1.0000000 +Cd S + 1.3475721E-01 1.0000000 +Cd S + 4.7416875E-02 1.0000000 +Cd P + 1.4000681E+01 0.0693331 + 8.3094020E+00 -0.2542010 + 2.2020058E+00 0.4920098 + 1.0779246E+00 0.4970212 +Cd P + 5.0111880E-01 1.0000000 +Cd P + 1.6000000E-01 1.0000000 +Cd P + 5.1600000E-02 1.0000000 +Cd D + 3.0380790E+01 0.0032545 + 1.1474552E+01 -0.0142121 + 3.0507395E+00 0.2496176 + 1.3622029E+00 0.4490564 +Cd D + 5.6399410E-01 1.0000000 +Cd D + 2.0916687E-01 1.0000000 +Cd F + 2.8400100E+00 1.0000000 +Cd F + 8.2048000E-01 1.0000000 +Cd G + 1.7896000E+00 1.0000000 +Cd S + 1.5805625E-02 1.0000000 +Cd P + 1.7200000E-02 1.0000000 +END + +basis "In_ma-tzvpp" SPHERICAL +In S + 8.4779277E+02 0.0001243 + 7.2041055E+01 0.0023600 + 4.1061317E+01 -0.0085588 + 1.2407610E+01 0.6295203 +In S + 1.1640317E+01 1.5543429 + 6.3695643E+00 0.6749249 +In S + 1.7063236E+00 1.0000000 +In S + 7.8666968E-01 1.0000000 +In S + 1.6965197E-01 1.0000000 +In S + 6.2074859E-02 1.0000000 +In P + 2.6828137E+02 0.0001154 + 1.4781554E+01 0.0777798 + 8.8041476E+00 -0.2833239 +In P + 2.3717277E+00 0.4789611 + 1.1927065E+00 0.4829382 + 5.8352812E-01 0.1684388 +In P + 2.3280968E-01 1.0000000 +In P + 8.8674065E-02 1.0000000 +In P + 3.3598828E-02 1.0000000 +In D + 9.4282575E+01 0.0004365 + 1.9716431E+01 0.6391875 + 1.9600107E+01 -0.6466312 + 3.5643187E+00 0.2118758 + 1.7017801E+00 0.4212932 + 7.6456616E-01 0.3841813 +In D + 3.1826766E-01 1.0000000 +In D + 1.0000000E-01 1.0000000 +In F + 2.6415991E-01 1.0000000 +In F + 9.0000000E-01 1.0000000 +In S + 2.0691620E-02 1.0000000 +In P + 1.1199609E-02 1.0000000 +END + +basis "Sn_ma-tzvpp" SPHERICAL +Sn S + 1.5770716E+03 0.0001704 + 2.3526601E+02 0.0008147 + 3.8206331E+01 -0.0039058 + 1.3097032E+01 0.5324592 +Sn S + 1.1681493E+01 1.5435287 + 5.9647604E+00 0.7642151 +Sn S + 1.8891071E+00 1.0000000 +Sn S + 8.8514081E-01 1.0000000 +Sn S + 2.0500105E-01 1.0000000 +Sn S + 7.6748551E-02 1.0000000 +Sn P + 2.2155767E+02 0.0003113 + 2.1084021E+01 0.0311081 + 8.7600139E+00 -0.2757156 +Sn P + 2.5912910E+00 0.4591233 + 1.3426801E+00 0.4968287 + 6.7732736E-01 0.1896238 +Sn P + 2.9418757E-01 1.0000000 +Sn P + 1.1863762E-01 1.0000000 +Sn P + 4.6215751E-02 1.0000000 +Sn D + 1.0833210E+02 0.0004656 + 2.3703937E+01 0.0540632 + 2.2339844E+01 -0.0589288 + 4.0874834E+00 0.1958850 + 1.9737354E+00 0.4230180 + 9.0158258E-01 0.3925272 +Sn D + 3.8237154E-01 1.0000000 +Sn D + 1.2000000E-01 1.0000000 +Sn F + 2.9392849E-01 1.0000000 +Sn F + 1.0000000E+00 1.0000000 +Sn S + 2.5582850E-02 1.0000000 +Sn P + 1.5405250E-02 1.0000000 +END + +basis "Sb_ma-tzvpp" SPHERICAL +Sb S + 1.6124200E+03 0.0002854 + 2.3884452E+02 0.0013394 + 2.3998119E+01 -0.0493882 + 1.5193124E+01 0.4339223 +Sb S + 1.1736410E+01 0.9212552 + 6.5259775E+00 0.7923528 +Sb S + 2.0247452E+00 1.0000000 +Sb S + 9.7113419E-01 1.0000000 +Sb S + 2.4254334E-01 1.0000000 +Sb S + 9.2206608E-02 1.0000000 +Sb P + 2.1568393E+02 0.0002605 + 1.6374479E+01 0.0737280 + 9.7216283E+00 -0.2723003 +Sb P + 2.7982643E+00 0.4647269 + 1.4711045E+00 0.5036424 + 7.5165385E-01 0.1870667 +Sb P + 3.3168700E-01 1.0000000 +Sb P + 1.3931606E-01 1.0000000 +Sb P + 5.6399308E-02 1.0000000 +Sb D + 1.1590312E+02 0.0005314 + 3.0474234E+01 0.0059411 + 1.8228418E+01 -0.0105637 + 4.3291457E+00 0.2034818 + 2.1294818E+00 0.4274838 + 9.9682637E-01 0.3853956 +Sb D + 4.3347240E-01 1.0000000 +Sb D + 1.4000000E-01 1.0000000 +Sb F + 3.2369706E-01 1.0000000 +Sb F + 1.1000000E+00 1.0000000 +Sb S + 3.0735536E-02 1.0000000 +Sb P + 1.8799769E-02 1.0000000 +END + +basis "Te_ma-tzvpp" SPHERICAL +Te S + 6.2132002E+03 0.0001739 + 9.2089640E+02 0.0011934 + 1.9928043E+02 0.0036257 + 2.4774233E+01 -0.0597910 + 1.4838199E+01 0.9594320 +Te S + 1.2278762E+01 0.7594243 + 6.3807846E+00 0.3533169 +Te S + 2.2228405E+00 1.0000000 +Te S + 1.0776043E+00 1.0000000 +Te S + 2.8136649E-01 1.0000000 +Te S + 1.0781573E-01 1.0000000 +Te P + 2.0429401E+02 0.0004061 + 1.8208759E+01 0.0602555 + 9.9211024E+00 -0.2749167 +Te P + 3.1441529E+00 0.4315485 + 1.7220884E+00 0.5540308 + 8.9098946E-01 0.2408731 +Te P + 3.9804720E-01 1.0000000 +Te P + 1.6538785E-01 1.0000000 +Te P + 6.5082696E-02 1.0000000 +Te D + 1.2151055E+02 0.0006349 + 3.2968794E+01 0.0061812 + 1.9249862E+01 -0.0088930 + 4.7198407E+00 0.2015988 + 2.3428061E+00 0.4297605 + 1.1135379E+00 0.3824713 +Te D + 4.9200062E-01 1.0000000 +Te D + 1.6000000E-01 1.0000000 +Te F + 3.8255757E-01 1.0000000 +Te F + 1.8500000E+00 1.0000000 +Te S + 3.5938578E-02 1.0000000 +Te P + 2.1694232E-02 1.0000000 +END + +basis "I_ma-tzvpp" SPHERICAL +I S + 5.8995792E+03 0.0002419 + 8.9854239E+02 0.0015474 + 2.0037238E+02 0.0042837 + 3.1418054E+01 -0.0394179 + 1.5645988E+01 0.9608669 +I S + 1.1815742E+01 0.7596152 + 6.4614458E+00 0.4249550 +I S + 2.3838068E+00 1.0000000 +I S + 1.1712090E+00 1.0000000 +I S + 3.2115876E-01 1.0000000 +I S + 1.2387919E-01 1.0000000 +I P + 1.9730031E+02 0.0007395 + 2.0061411E+01 0.0661685 + 9.7631460E+00 -0.2855466 +I P + 1.2984317E+01 -0.0490962 + 3.6199503E+00 0.3891443 + 2.0232273E+00 0.6561082 + 1.0367491E+00 0.3180355 +I P + 4.5937816E-01 1.0000000 +I P + 1.9116533E-01 1.0000000 +I P + 7.4878813E-02 1.0000000 +I D + 1.1912672E+02 0.0008260 + 3.3404240E+01 0.0068378 + 1.7805918E+01 -0.0103082 + 4.8990510E+00 0.2267046 + 2.4516753E+00 0.4418011 + 1.1820693E+00 0.3677547 +I D + 5.2923110E-01 1.0000000 +I D + 1.7000000E-01 1.0000000 +I F + 4.4141808E-01 1.0000000 +I F + 2.1800000E+00 1.0000000 +I S + 4.1293065E-02 1.0000000 +I P + 2.4959604E-02 1.0000000 +END + +basis "Xe_ma-tzvpp" SPHERICAL +Xe S + 6.4202482E+03 0.0002509 + 9.8354531E+02 0.0016252 + 2.1943881E+02 0.0046037 + 2.3012588E+01 -0.1469871 + 1.8048324E+01 0.5752487 +Xe S + 1.1752550E+01 0.6603842 + 6.2390917E+00 0.3847052 +Xe S + 2.6257211E+00 1.0000000 +Xe S + 1.2905043E+00 1.0000000 +Xe S + 3.6204185E-01 1.0000000 +Xe S + 1.4069888E-01 1.0000000 +Xe P + 1.9381433E+02 0.0009539 + 2.1725228E+01 0.0573934 + 9.8891606E+00 -0.2797427 +Xe P + 1.3960684E+01 -0.0509502 + 4.0928947E+00 0.3666921 + 2.2546815E+00 0.7261946 + 1.1546596E+00 0.3555587 +Xe P + 5.2321923E-01 1.0000000 +Xe P + 2.1945570E-01 1.0000000 +Xe P + 8.6158997E-02 1.0000000 +Xe D + 1.3560300E+02 0.0008187 + 3.8727063E+01 0.0060898 + 1.5377328E+01 -0.0092783 + 5.2602538E+00 0.2289079 + 2.6590627E+00 0.4443441 + 1.2938205E+00 0.3602948 +Xe D + 5.8050830E-01 1.0000000 +Xe D + 1.8000000E-01 1.0000000 +Xe F + 4.9652793E-01 1.0000000 +Xe F + 2.5000000E+00 1.0000000 +Xe S + 4.6899627E-02 1.0000000 +Xe P + 2.8719666E-02 1.0000000 +END + +basis "Cs_ma-tzvpp" SPHERICAL +Cs S + 5.8778113E+00 0.1285999 + 4.3631538E+00 -0.3463257 + 1.8048475E+00 0.6993064 +Cs S + 3.7485237E-01 1.0000000 +Cs S + 1.6384859E-01 1.0000000 +Cs S + 2.7230462E-02 1.0000000 +Cs S + 1.1991533E-02 1.0000000 +Cs P + 4.2751856E+00 0.0457231 + 1.9656663E+00 -0.2501996 + 4.7689195E-01 0.5566085 + 2.1529750E-01 0.5821855 +Cs P + 9.1450850E-02 1.0000000 +Cs P + 1.7592078E-02 1.0000000 +Cs D + 2.7941472E-01 1.0000000 +Cs D + 6.2419810E-02 1.0000000 +Cs D + 1.5987870E-02 1.0000000 +Cs F + 5.8777000E-01 1.0000000 +Cs S + 3.9971777E-03 1.0000000 +Cs P + 5.8640262E-03 1.0000000 +END + +basis "Ba_ma-tzvpp" SPHERICAL +Ba S + 6.0000000E+00 -0.5658717 + 4.9822082E+00 0.9751477 +Ba S + 2.1451944E+00 1.0000000 +Ba S + 4.1486174E-01 1.0000000 +Ba S + 1.9214757E-01 1.0000000 +Ba S + 4.8465890E-02 1.0000000 +Ba S + 2.0138299E-02 1.0000000 +Ba P + 5.5000000E+00 -0.4458631 + 4.9017938E+00 0.6775548 + 2.6142685E+00 -0.4601055 + 4.7903395E-01 0.6874961 +Ba P + 1.9415139E-01 1.0000000 +Ba P + 3.4917622E-02 1.0000000 +Ba P + 1.6320066E-02 1.0000000 +Ba D + 9.6631500E-01 -0.9089380 + 8.9382800E-01 0.9472400 + 2.7319500E-01 0.3220570 +Ba D + 1.0389100E-01 1.0000000 +Ba D + 3.5578000E-02 1.0000000 +Ba F + 6.5760000E-01 1.0000000 +Ba S + 6.7127663E-03 1.0000000 +Ba P + 5.4400219E-03 1.0000000 +END + +basis "La_ma-tzvpp" SPHERICAL +La S + 5.0873990E+00 -0.4417495 + 4.2709780E+00 0.8581247 +La S + 2.1823656E+00 1.0000000 +La S + 4.8966534E-01 1.0000000 +La S + 2.3301675E-01 1.0000000 +La S + 5.5719523E-02 1.0000000 +La S + 2.2854709E-02 1.0000000 +La P + 6.0000000E+00 -0.0113980 + 3.6808192E+00 0.1467504 + 2.3265462E+00 -0.3558182 + 6.4342630E-01 0.4583496 +La P + 3.3584282E-01 1.0000000 +La P + 1.6519052E-01 1.0000000 +La P + 3.5400000E-02 1.0000000 +La D + 1.2675288E+00 -0.1756927 + 8.9395340E-01 0.2513992 + 3.3095767E-01 0.4460327 +La D + 1.3461378E-01 1.0000000 +La D + 5.1441630E-02 1.0000000 +La F + 3.8941000E-01 1.0000000 +La F + 1.2043000E-01 1.0000000 +La G + 1.7907000E-01 1.0000000 +La S + 7.6182363E-03 1.0000000 +La P + 1.1800000E-02 1.0000000 +END + +basis "Ce_ma-tzvpp" SPHERICAL +Ce S + 6.6920681E+04 0.0000050 + 7.1424190E+03 0.0000620 + 1.1492279E+03 0.0004080 + 6.2604740E+02 0.0000800 + 1.3728130E+02 0.0035590 +Ce S + 3.6643400E+01 1.0000000 +Ce S + 2.5974200E+01 1.0000000 +Ce S + 1.1885900E+01 1.0000000 +Ce S + 3.0284000E+00 1.0000000 +Ce S + 1.5664000E+00 1.0000000 +Ce S + 5.9370000E-01 1.0000000 +Ce S + 2.6300000E-01 1.0000000 +Ce S + 4.9000000E-02 1.0000000 +Ce S + 2.0700000E-02 1.0000000 +Ce P + 1.5406142E+03 -0.0000270 + 3.2703621E+02 -0.0002847 + 1.0960350E+02 -0.0003234 + 2.1538844E+01 -0.0706803 + 1.3193873E+01 0.2480404 + 3.0269443E+00 -0.2585943 +Ce P + 6.4369464E+00 -0.1080950 + 3.8798398E+00 -0.2380332 + 1.9048218E+00 -0.1973603 +Ce P + 1.3440027E+00 1.0000000 +Ce P + 7.5170989E-01 1.0000000 +Ce P + 3.3582029E-01 1.0000000 +Ce P + 1.3679456E-01 1.0000000 +Ce P + 3.4898393E-02 1.0000000 +Ce D + 3.6771570E+02 0.0001200 + 1.0987980E+02 0.0009910 + 3.6021100E+01 0.0077780 + 1.4763700E+01 -0.0629580 + 7.3281000E+00 0.1803420 + 3.9441000E+00 0.4325290 +Ce D + 2.0202000E+00 1.0000000 +Ce D + 9.6490000E-01 1.0000000 +Ce D + 3.2730000E-01 1.0000000 +Ce D + 1.0320000E-01 1.0000000 +Ce F + 1.2348210E+02 0.0015660 + 4.3988100E+01 0.0181010 + 1.9451800E+01 0.0761570 + 8.6013000E+00 0.1926830 + 3.8049000E+00 0.3243320 +Ce F + 1.6176000E+00 1.0000000 +Ce F + 6.3640000E-01 1.0000000 +Ce F + 2.1640000E-01 1.0000000 +Ce G + 9.2034200E+00 0.0396300 + 1.7897200E+00 0.3860400 +Ce G + 3.7110000E-01 1.0000000 +Ce S + 6.9000000E-03 1.0000000 +Ce P + 1.1632798E-02 1.0000000 +END + +basis "Pr_ma-tzvpp" SPHERICAL +Pr S + 6.6920681E+04 0.0000080 + 1.0906625E+04 0.0000500 + 2.6354147E+03 0.0002430 + 7.1390510E+02 0.0008760 + 1.4001390E+02 0.0041760 +Pr S + 3.8128000E+01 1.0000000 +Pr S + 2.6985500E+01 1.0000000 +Pr S + 1.2495900E+01 1.0000000 +Pr S + 3.1878000E+00 1.0000000 +Pr S + 1.6451000E+00 1.0000000 +Pr S + 6.1850000E-01 1.0000000 +Pr S + 2.7310000E-01 1.0000000 +Pr S + 5.0600000E-02 1.0000000 +Pr S + 2.1200000E-02 1.0000000 +Pr P + 1.5424278E+03 -0.0000391 + 3.3496908E+02 -0.0003906 + 1.0962343E+02 -0.0008941 + 2.2183079E+01 -0.0706047 + 1.3658163E+01 0.2474759 + 3.0331954E+00 -0.2577626 +Pr P + 6.6047434E+00 -0.1083409 + 3.9695550E+00 -0.2402747 + 1.8876075E+00 -0.1971807 +Pr P + 1.1574042E+00 1.0000000 +Pr P + 7.0703662E-01 1.0000000 +Pr P + 3.2376483E-01 1.0000000 +Pr P + 1.3270288E-01 1.0000000 +Pr P + 3.5682474E-02 1.0000000 +Pr D + 3.5596150E+02 0.0001930 + 1.0714140E+02 0.0015450 + 3.7556200E+01 0.0090040 + 1.5085900E+01 -0.0472960 + 7.3832000E+00 0.2023370 + 3.9795000E+00 0.4353740 +Pr D + 2.0469000E+00 1.0000000 +Pr D + 9.7940000E-01 1.0000000 +Pr D + 3.2960000E-01 1.0000000 +Pr D + 1.0260000E-01 1.0000000 +Pr F + 1.2450830E+02 0.0018850 + 4.4583700E+01 0.0209490 + 1.9873100E+01 0.0852080 + 8.9102000E+00 0.2053120 + 3.9977000E+00 0.3334030 +Pr F + 1.7285000E+00 1.0000000 +Pr F + 6.9360000E-01 1.0000000 +Pr F + 2.4180000E-01 1.0000000 +Pr G + 1.0214060E+01 0.0490900 + 2.1188600E+00 0.4201000 +Pr G + 4.0953000E-01 1.0000000 +Pr S + 7.0666667E-03 1.0000000 +Pr P + 1.1894158E-02 1.0000000 +END + +basis "Nd_ma-tzvpp" SPHERICAL +Nd S + 6.7945590E+04 0.0000150 + 9.4044083E+03 0.0001250 + 2.0843177E+03 0.0006100 + 5.8698950E+02 0.0017730 + 1.4294060E+02 0.0053920 +Nd S + 3.9672200E+01 1.0000000 +Nd S + 2.8087800E+01 1.0000000 +Nd S + 1.3056900E+01 1.0000000 +Nd S + 3.3514000E+00 1.0000000 +Nd S + 1.7247000E+00 1.0000000 +Nd S + 6.4270000E-01 1.0000000 +Nd S + 2.8280000E-01 1.0000000 +Nd S + 5.1900000E-02 1.0000000 +Nd S + 2.1700000E-02 1.0000000 +Nd P + 1.5419153E+03 -0.0000720 + 3.3540289E+02 -0.0005863 + 1.0674203E+02 -0.0017010 + 2.2896710E+01 -0.0725583 + 1.4200399E+01 0.2469570 + 3.0867394E+00 -0.2592151 +Nd P + 6.7103596E+00 -0.1088133 + 4.1550368E+00 -0.2407665 + 1.9929223E+00 -0.1904961 +Nd P + 1.1874979E+00 1.0000000 +Nd P + 6.5259340E-01 1.0000000 +Nd P + 2.9362298E-01 1.0000000 +Nd P + 1.1747692E-01 1.0000000 +Nd P + 3.2216083E-02 1.0000000 +Nd D + 3.5096120E+02 0.0002820 + 1.0596210E+02 0.0022220 + 3.8470400E+01 0.0110160 + 1.5482600E+01 -0.0318040 + 7.4260000E+00 0.2239940 + 3.9996000E+00 0.4368740 +Nd D + 2.0642000E+00 1.0000000 +Nd D + 9.8980000E-01 1.0000000 +Nd D + 3.3700000E-01 1.0000000 +Nd D + 1.0510000E-01 1.0000000 +Nd F + 1.2608450E+02 0.0021720 + 4.5167900E+01 0.0235850 + 2.0170000E+01 0.0941420 + 9.0999000E+00 0.2174560 + 4.1085000E+00 0.3396120 +Nd F + 1.7914000E+00 1.0000000 +Nd F + 7.2580000E-01 1.0000000 +Nd F + 2.5620000E-01 1.0000000 +Nd G + 1.0762250E+01 0.0689800 + 2.2955700E+00 0.5259200 +Nd G + 4.3122000E-01 1.0000000 +Nd S + 7.2333333E-03 1.0000000 +Nd P + 1.0738694E-02 1.0000000 +END + +basis "Pm_ma-tzvpp" SPHERICAL +Pm S + 6.9642715E+04 0.0000290 + 1.0512976E+04 0.0002170 + 2.3025578E+03 0.0011360 + 6.0417620E+02 0.0036880 + 1.5576230E+02 0.0077630 +Pm S + 4.3085200E+01 1.0000000 +Pm S + 2.7874400E+01 1.0000000 +Pm S + 1.3739500E+01 1.0000000 +Pm S + 3.4869000E+00 1.0000000 +Pm S + 1.7860000E+00 1.0000000 +Pm S + 6.6590000E-01 1.0000000 +Pm S + 2.9190000E-01 1.0000000 +Pm S + 5.3000000E-02 1.0000000 +Pm S + 2.2100000E-02 1.0000000 +Pm P + 1.5418764E+03 -0.0000978 + 3.3604009E+02 -0.0007806 + 1.0656623E+02 -0.0023069 + 2.3811448E+01 -0.0744148 + 1.4908551E+01 0.2449640 + 3.1749165E+00 -0.2634789 +Pm P + 6.8237905E+00 -0.1089026 + 4.2307931E+00 -0.2371858 + 1.8619630E+00 -0.1928173 +Pm P + 9.7760378E-01 1.0000000 +Pm P + 4.8131299E-01 1.0000000 +Pm P + 2.2682634E-01 1.0000000 +Pm P + 8.3616939E-02 1.0000000 +Pm P + 2.9345375E-02 1.0000000 +Pm D + 3.4180600E+02 0.0004350 + 1.0294180E+02 0.0034200 + 3.8223400E+01 0.0149910 + 1.6124600E+01 -0.0114130 + 7.4243000E+00 0.2427630 + 4.0177000E+00 0.4313090 +Pm D + 2.0884000E+00 1.0000000 +Pm D + 1.0041000E+00 1.0000000 +Pm D + 3.4370000E-01 1.0000000 +Pm D + 1.0720000E-01 1.0000000 +Pm F + 1.2665160E+02 0.0026100 + 4.5667200E+01 0.0273310 + 2.0494900E+01 0.1029340 + 9.3103000E+00 0.2272740 + 4.2351000E+00 0.3431310 +Pm F + 1.8604000E+00 1.0000000 +Pm F + 7.5850000E-01 1.0000000 +Pm F + 2.6920000E-01 1.0000000 +Pm G + 1.1272420E+01 0.0681200 + 2.4749400E+00 0.4574400 +Pm G + 4.5187000E-01 1.0000000 +Pm S + 7.3666667E-03 1.0000000 +Pm P + 9.7817917E-03 1.0000000 +END + +basis "Sm_ma-tzvpp" SPHERICAL +Sm S + 7.0078171E+04 0.0000970 + 1.0598384E+04 0.0007300 + 2.4138660E+03 0.0035230 + 6.7740310E+02 0.0108730 + 2.0850730E+02 0.0178240 +Sm S + 3.9366300E+01 1.0000000 +Sm S + 2.7987500E+01 1.0000000 +Sm S + 1.4342600E+01 1.0000000 +Sm S + 3.6128000E+00 1.0000000 +Sm S + 1.8452000E+00 1.0000000 +Sm S + 6.8750000E-01 1.0000000 +Sm S + 3.0010000E-01 1.0000000 +Sm S + 5.3900000E-02 1.0000000 +Sm S + 2.2400000E-02 1.0000000 +Sm P + 1.5458173E+03 -0.0001409 + 3.5833098E+02 -0.0010498 + 1.0541095E+02 -0.0038047 + 2.4323693E+01 -0.0757584 + 1.5330017E+01 0.2447156 + 3.2777030E+00 -0.2597782 +Sm P + 7.3871345E+00 -0.1097792 + 4.3824347E+00 -0.2431147 + 1.9204353E+00 -0.1865275 +Sm P + 1.0521153E+00 1.0000000 +Sm P + 5.0532320E-01 1.0000000 +Sm P + 2.2745220E-01 1.0000000 +Sm P + 7.6702409E-02 1.0000000 +Sm P + 2.7281849E-02 1.0000000 +Sm D + 3.9801540E+02 0.0004330 + 1.1554660E+02 0.0038520 + 4.1893700E+01 0.0173240 + 2.0774300E+01 0.0057430 + 7.5304000E+00 0.2599830 + 4.0454000E+00 0.4314780 +Sm D + 2.1012000E+00 1.0000000 +Sm D + 1.0105000E+00 1.0000000 +Sm D + 3.4750000E-01 1.0000000 +Sm D + 1.0830000E-01 1.0000000 +Sm F + 1.2718630E+02 0.0030500 + 4.5939600E+01 0.0311450 + 2.0623400E+01 0.1136240 + 9.3855000E+00 0.2401280 + 4.2790000E+00 0.3476520 +Sm F + 1.8883000E+00 1.0000000 +Sm F + 7.7480000E-01 1.0000000 +Sm F + 2.7760000E-01 1.0000000 +Sm G + 1.1581390E+01 0.0839600 + 2.5856800E+00 0.4986900 +Sm G + 4.6377000E-01 1.0000000 +Sm S + 7.4666667E-03 1.0000000 +Sm P + 9.0939497E-03 1.0000000 +END + +basis "Eu_ma-tzvpp" SPHERICAL +Eu S + 7.0059420E+04 0.0000970 + 1.0776235E+04 0.0007070 + 2.4824901E+03 0.0033620 + 7.0215260E+02 0.0102060 + 2.1679260E+02 0.0165970 +Eu S + 4.1495000E+01 1.0000000 +Eu S + 2.9496900E+01 1.0000000 +Eu S + 1.5030900E+01 1.0000000 +Eu S + 3.7772000E+00 1.0000000 +Eu S + 1.9219000E+00 1.0000000 +Eu S + 7.1310000E-01 1.0000000 +Eu S + 3.0970000E-01 1.0000000 +Eu S + 5.4900000E-02 1.0000000 +Eu S + 2.2700000E-02 1.0000000 +Eu P + 1.5454789E+03 -0.0002148 + 3.4879762E+02 -0.0016803 + 1.0552944E+02 -0.0057349 + 2.5617997E+01 -0.0758999 + 1.5784430E+01 0.2446833 + 3.3852871E+00 -0.2630792 +Eu P + 7.4940301E+00 -0.1098342 + 4.5438094E+00 -0.2431171 + 2.0144742E+00 -0.1861341 +Eu P + 1.1083887E+00 1.0000000 +Eu P + 5.1142649E-01 1.0000000 +Eu P + 2.2561415E-01 1.0000000 +Eu P + 7.6000181E-02 1.0000000 +Eu P + 2.7117030E-02 1.0000000 +Eu D + 3.8908410E+02 0.0005340 + 1.1776020E+02 0.0042580 + 4.4986900E+01 0.0171600 + 2.2859900E+01 0.0124270 + 7.8331000E+00 0.2704160 + 4.1134000E+00 0.4452720 +Eu D + 2.0999000E+00 1.0000000 +Eu D + 1.0043000E+00 1.0000000 +Eu D + 3.4220000E-01 1.0000000 +Eu D + 1.0510000E-01 1.0000000 +Eu F + 1.2823410E+02 0.0034240 + 4.6268500E+01 0.0343130 + 2.0736600E+01 0.1231940 + 9.4479000E+00 0.2518240 + 4.3149000E+00 0.3512920 +Eu F + 1.9121000E+00 1.0000000 +Eu F + 7.8970000E-01 1.0000000 +Eu F + 2.8590000E-01 1.0000000 +Eu G + 1.1831450E+01 0.1255800 + 2.6806700E+00 0.6670900 +Eu G + 4.7516000E-01 1.0000000 +Eu S + 7.5666667E-03 1.0000000 +Eu P + 9.0390102E-03 1.0000000 +END + +basis "Gd_ma-tzvpp" SPHERICAL +Gd S + 7.0672982E+04 0.0001350 + 1.0580420E+04 0.0010060 + 2.4672196E+03 0.0046050 + 7.1030550E+02 0.0135770 + 2.2369340E+02 0.0209150 +Gd S + 4.2884500E+01 1.0000000 +Gd S + 3.0595200E+01 1.0000000 +Gd S + 1.5792300E+01 1.0000000 +Gd S + 3.9598000E+00 1.0000000 +Gd S + 2.0077000E+00 1.0000000 +Gd S + 7.4940000E-01 1.0000000 +Gd S + 3.2410000E-01 1.0000000 +Gd S + 5.7800000E-02 1.0000000 +Gd S + 2.3700000E-02 1.0000000 +Gd P + 1.5475177E+03 -0.0002748 + 3.4104355E+02 -0.0022028 + 1.0044809E+02 -0.0074993 + 2.5638724E+01 -0.0756329 + 1.5897630E+01 0.2444893 + 3.5643309E+00 -0.2640016 +Gd P + 8.3793353E+00 -0.1101685 + 4.7567465E+00 -0.2431026 + 2.1155438E+00 -0.1858976 +Gd P + 1.2378242E+00 1.0000000 +Gd P + 5.7874986E-01 1.0000000 +Gd P + 2.5295715E-01 1.0000000 +Gd P + 7.8345762E-02 1.0000000 +Gd P + 2.8325755E-02 1.0000000 +Gd D + 4.0609940E+02 0.0006550 + 1.2242050E+02 0.0053410 + 4.6367900E+01 0.0221800 + 2.0728900E+01 0.0296300 + 7.9773000E+00 0.2882700 + 4.1175000E+00 0.4496780 +Gd D + 2.0783000E+00 1.0000000 +Gd D + 9.8880000E-01 1.0000000 +Gd D + 3.3890000E-01 1.0000000 +Gd D + 1.0370000E-01 1.0000000 +Gd F + 1.2870520E+02 0.0039700 + 4.6564700E+01 0.0387350 + 2.0888200E+01 0.1339580 + 9.5233000E+00 0.2628350 + 4.3476000E+00 0.3539110 +Gd F + 1.9241000E+00 1.0000000 +Gd F + 7.9260000E-01 1.0000000 +Gd F + 2.8550000E-01 1.0000000 +Gd G + 1.2060950E+01 0.1212500 + 2.7404500E+00 0.6091800 +Gd G + 4.7570000E-01 1.0000000 +Gd S + 7.9000000E-03 1.0000000 +Gd P + 9.4419185E-03 1.0000000 +END + +basis "Tb_ma-tzvpp" SPHERICAL +Tb S + 7.2672982E+04 0.0001450 + 1.0989467E+04 0.0010810 + 2.5271175E+03 0.0050610 + 7.2101020E+02 0.0147270 + 2.2691820E+02 0.0220290 +Tb S + 4.6084600E+01 1.0000000 +Tb S + 3.0515700E+01 1.0000000 +Tb S + 1.5763200E+01 1.0000000 +Tb S + 4.0394000E+00 1.0000000 +Tb S + 2.0660000E+00 1.0000000 +Tb S + 7.4960000E-01 1.0000000 +Tb S + 3.2390000E-01 1.0000000 +Tb S + 5.6100000E-02 1.0000000 +Tb S + 2.3100000E-02 1.0000000 +Tb P + 1.4967406E+03 -0.0003525 + 3.3667225E+02 -0.0027803 + 9.5107797E+01 -0.0097272 + 2.6173983E+01 -0.0759752 + 1.6574199E+01 0.2443838 + 3.7589776E+00 -0.2637992 +Tb P + 8.9860567E+00 -0.1119571 + 4.9587485E+00 -0.2421936 + 2.0850169E+00 -0.1856974 +Tb P + 1.3118797E+00 1.0000000 +Tb P + 6.0093829E-01 1.0000000 +Tb P + 2.6272370E-01 1.0000000 +Tb P + 7.9998395E-02 1.0000000 +Tb P + 2.9116324E-02 1.0000000 +Tb D + 4.1083070E+02 0.0008490 + 1.2383550E+02 0.0069370 + 4.7013100E+01 0.0285330 + 2.0298900E+01 0.0503420 + 8.0138000E+00 0.3016330 + 4.0855000E+00 0.4481780 +Tb D + 2.0516000E+00 1.0000000 +Tb D + 9.8380000E-01 1.0000000 +Tb D + 3.4200000E-01 1.0000000 +Tb D + 1.0580000E-01 1.0000000 +Tb F + 1.2896660E+02 0.0045880 + 4.6786100E+01 0.0435630 + 2.1002100E+01 0.1448800 + 9.5773000E+00 0.2724300 + 4.3716000E+00 0.3536520 +Tb F + 1.9343000E+00 1.0000000 +Tb F + 7.9600000E-01 1.0000000 +Tb F + 2.8660000E-01 1.0000000 +Tb G + 1.2266280E+01 0.1405600 + 2.7970700E+00 0.6561800 +Tb G + 4.7763000E-01 1.0000000 +Tb S + 7.7000000E-03 1.0000000 +Tb P + 9.7054413E-03 1.0000000 +END + +basis "Dy_ma-tzvpp" SPHERICAL +Dy S + 7.8529743E+04 0.0001380 + 1.1854699E+04 0.0010330 + 2.7199807E+03 0.0048610 + 7.7240360E+02 0.0143400 + 2.4203200E+02 0.0216200 +Dy S + 4.8356200E+01 1.0000000 +Dy S + 3.1880600E+01 1.0000000 +Dy S + 1.6860900E+01 1.0000000 +Dy S + 4.2155000E+00 1.0000000 +Dy S + 2.1287000E+00 1.0000000 +Dy S + 7.8890000E-01 1.0000000 +Dy S + 3.3830000E-01 1.0000000 +Dy S + 5.8100000E-02 1.0000000 +Dy S + 2.3800000E-02 1.0000000 +Dy P + 1.3587956E+03 -0.0005412 + 3.1430077E+02 -0.0038200 + 9.6833600E+01 -0.0116595 + 2.6794921E+01 -0.0713622 + 1.6402757E+01 0.2416099 + 3.7814597E+00 -0.2692786 +Dy P + 1.1024274E+01 -0.1177630 + 5.4163926E+00 -0.2442195 + 2.0677311E+00 -0.1794789 +Dy P + 1.5508876E+00 1.0000000 +Dy P + 7.0008701E-01 1.0000000 +Dy P + 3.0001064E-01 1.0000000 +Dy P + 9.3510529E-02 1.0000000 +Dy P + 3.2387495E-02 1.0000000 +Dy D + 4.0980320E+02 0.0010460 + 1.2371040E+02 0.0084480 + 4.7097600E+01 0.0339450 + 2.0120200E+01 0.0633130 + 8.1571000E+00 0.3105420 + 4.1474000E+00 0.4432760 +Dy D + 2.0825000E+00 1.0000000 +Dy D + 9.9980000E-01 1.0000000 +Dy D + 3.2020000E-01 1.0000000 +Dy D + 9.1300000E-02 1.0000000 +Dy F + 1.2962740E+02 0.0052520 + 4.7172700E+01 0.0484900 + 2.1158600E+01 0.1547520 + 9.6381000E+00 0.2811700 + 4.3953000E+00 0.3538280 +Dy F + 1.9426000E+00 1.0000000 +Dy F + 7.9800000E-01 1.0000000 +Dy F + 2.8660000E-01 1.0000000 +Dy G + 1.2470860E+01 0.1664200 + 2.8569100E+00 0.7199900 +Dy G + 4.7823000E-01 1.0000000 +Dy S + 7.9333333E-03 1.0000000 +Dy P + 1.0795832E-02 1.0000000 +END + +basis "Ho_ma-tzvpp" SPHERICAL +Ho S + 8.6373955E+04 0.0000780 + 1.3014200E+04 0.0005880 + 2.9742417E+03 0.0028010 + 8.4077100E+02 0.0083640 + 2.5812230E+02 0.0134190 +Ho S + 4.9764800E+01 1.0000000 +Ho S + 3.5546300E+01 1.0000000 +Ho S + 1.8129000E+01 1.0000000 +Ho S + 4.4456000E+00 1.0000000 +Ho S + 2.2170000E+00 1.0000000 +Ho S + 8.3290000E-01 1.0000000 +Ho S + 3.5440000E-01 1.0000000 +Ho S + 5.9700000E-02 1.0000000 +Ho S + 2.4400000E-02 1.0000000 +Ho P + 1.3329863E+03 -0.0006989 + 3.1440688E+02 -0.0047443 + 9.7911719E+01 -0.0141647 + 2.7909962E+01 -0.0676589 + 1.6545097E+01 0.2390892 + 3.9331568E+00 -0.2841945 +Ho P + 1.1734113E+01 -0.1290359 + 5.7259587E+00 -0.2287501 + 2.1474252E+00 -0.1772415 +Ho P + 1.9836135E+00 1.0000000 +Ho P + 8.4599264E-01 1.0000000 +Ho P + 3.5904663E-01 1.0000000 +Ho P + 1.2780582E-01 1.0000000 +Ho P + 3.8623979E-02 1.0000000 +Ho D + 4.5444040E+02 0.0010650 + 1.3741230E+02 0.0087540 + 5.2693600E+01 0.0358960 + 2.2603700E+01 0.0768480 + 8.7808000E+00 0.2922730 + 4.3752000E+00 0.4570920 +Ho D + 2.1022000E+00 1.0000000 +Ho D + 9.0730000E-01 1.0000000 +Ho D + 3.1720000E-01 1.0000000 +Ho D + 9.7500000E-02 1.0000000 +Ho F + 1.3646780E+02 0.0052300 + 4.9569200E+01 0.0484490 + 2.2247100E+01 0.1562080 + 1.0135900E+01 0.2823840 + 4.6186000E+00 0.3538810 +Ho F + 2.0375000E+00 1.0000000 +Ho F + 8.3430000E-01 1.0000000 +Ho F + 2.9790000E-01 1.0000000 +Ho G + 1.3123980E+01 0.1869100 + 3.0334900E+00 0.7813900 +Ho G + 4.9854000E-01 1.0000000 +Ho S + 8.1333333E-03 1.0000000 +Ho P + 1.2874660E-02 1.0000000 +END + +basis "Er_ma-tzvpp" SPHERICAL +Er S + 8.9904835E+04 0.0000630 + 1.3532874E+04 0.0004730 + 3.0873042E+03 0.0022540 + 8.7018760E+02 0.0067060 + 2.6342620E+02 0.0108820 +Er S + 5.2414100E+01 1.0000000 +Er S + 3.7438700E+01 1.0000000 +Er S + 1.8930000E+01 1.0000000 +Er S + 4.6293000E+00 1.0000000 +Er S + 2.3028000E+00 1.0000000 +Er S + 8.6460000E-01 1.0000000 +Er S + 3.6610000E-01 1.0000000 +Er S + 6.0500000E-02 1.0000000 +Er S + 2.4700000E-02 1.0000000 +Er P + 1.3137192E+03 -0.0008509 + 3.1762634E+02 -0.0056332 + 1.0072062E+02 -0.0159281 + 3.1085412E+01 -0.0562679 + 1.6701242E+01 0.2340558 + 4.4544611E+00 -0.3082191 +Er P + 1.1957197E+01 -0.1460630 + 6.1128678E+00 -0.2136200 + 2.3709039E+00 -0.1772509 +Er P + 2.6407536E+00 1.0000000 +Er P + 1.0370364E+00 1.0000000 +Er P + 4.4469224E-01 1.0000000 +Er P + 1.7406437E-01 1.0000000 +Er P + 6.8583627E-02 1.0000000 +Er P + 2.6118405E-02 1.0000000 +Er D + 4.5600080E+02 0.0014180 + 1.3815230E+02 0.0115860 + 5.3204400E+01 0.0468490 + 2.2681500E+01 0.1040830 + 8.9971000E+00 0.2884340 + 4.4298000E+00 0.4498330 +Er D + 2.1154000E+00 1.0000000 +Er D + 9.0920000E-01 1.0000000 +Er D + 3.1100000E-01 1.0000000 +Er D + 9.3300000E-02 1.0000000 +Er F + 1.3795750E+02 0.0052180 + 4.9673200E+01 0.0480470 + 2.2275400E+01 0.1636340 + 1.0212300E+01 0.2894830 + 4.6589000E+00 0.3537420 +Er F + 2.0551000E+00 1.0000000 +Er F + 8.4060000E-01 1.0000000 +Er F + 2.9960000E-01 1.0000000 +Er G + 1.3283810E+01 0.2025100 + 3.1091200E+00 0.7843500 +Er G + 5.0184000E-01 1.0000000 +Er S + 8.2333333E-03 1.0000000 +Er P + 8.7061351E-03 1.0000000 +END + +basis "Tm_ma-tzvpp" SPHERICAL +Tm S + 9.1965741E+04 0.0000560 + 1.3821718E+04 0.0004200 + 3.1439393E+03 0.0020100 + 8.8203480E+02 0.0059310 + 2.6183820E+02 0.0096710 +Tm S + 5.5310800E+01 1.0000000 +Tm S + 3.9507700E+01 1.0000000 +Tm S + 1.9625100E+01 1.0000000 +Tm S + 4.8195000E+00 1.0000000 +Tm S + 2.3954000E+00 1.0000000 +Tm S + 8.9260000E-01 1.0000000 +Tm S + 3.7650000E-01 1.0000000 +Tm S + 6.1500000E-02 1.0000000 +Tm S + 2.5000000E-02 1.0000000 +Tm P + 1.4162116E+03 -0.0009559 + 3.6466774E+02 -0.0055853 + 1.2432162E+02 -0.0161817 + 4.2452195E+01 -0.0365599 + 1.4730545E+01 0.2371294 + 5.4481245E+00 -0.3057234 +Tm P + 1.1991772E+01 -0.1525167 + 9.8698236E+00 -0.2031156 + 2.0053929E+00 -0.1962184 +Tm P + 3.5694494E+00 1.0000000 +Tm P + 1.3379669E+00 1.0000000 +Tm P + 5.7929408E-01 1.0000000 +Tm P + 2.3696110E-01 1.0000000 +Tm P + 7.6512597E-02 1.0000000 +Tm P + 2.8346700E-02 1.0000000 +Tm D + 4.6275630E+02 0.0015900 + 1.4026880E+02 0.0128920 + 5.4038900E+01 0.0514160 + 2.2993700E+01 0.1127030 + 9.1744000E+00 0.2947910 + 4.4985000E+00 0.4463680 +Tm D + 2.1434000E+00 1.0000000 +Tm D + 9.1950000E-01 1.0000000 +Tm D + 3.1310000E-01 1.0000000 +Tm D + 9.3400000E-02 1.0000000 +Tm F + 1.3945920E+02 0.0059800 + 5.0468800E+01 0.0537360 + 2.2646900E+01 0.1723870 + 1.0346700E+01 0.2955520 + 4.7136000E+00 0.3524380 +Tm F + 2.0773000E+00 1.0000000 +Tm F + 8.4900000E-01 1.0000000 +Tm F + 3.0230000E-01 1.0000000 +Tm G + 1.3578740E+01 0.2282100 + 3.1908200E+00 0.8119400 +Tm G + 5.0661000E-01 1.0000000 +Tm S + 8.3333333E-03 1.0000000 +Tm P + 9.4488999E-03 1.0000000 +END + +basis "Yb_ma-tzvpp" SPHERICAL +Yb S + 9.1972903E+04 0.0000510 + 1.3787371E+04 0.0003860 + 3.1236135E+03 0.0018440 + 8.7147540E+02 0.0053560 + 2.5046300E+02 0.0088590 +Yb S + 5.8282700E+01 1.0000000 +Yb S + 4.1630500E+01 1.0000000 +Yb S + 2.0216400E+01 1.0000000 +Yb S + 4.9972000E+00 1.0000000 +Yb S + 2.4822000E+00 1.0000000 +Yb S + 9.1790000E-01 1.0000000 +Yb S + 3.8530000E-01 1.0000000 +Yb S + 6.1400000E-02 1.0000000 +Yb S + 2.5000000E-02 1.0000000 +Yb P + 1.4975567E+03 -0.0010183 + 3.7504101E+02 -0.0060919 + 1.2869727E+02 -0.0170777 + 4.5270759E+01 -0.0356555 + 1.4906971E+01 0.2373223 + 5.6450858E+00 -0.3055969 +Yb P + 1.2274108E+01 -0.1525214 + 1.0695631E+01 -0.2024349 + 2.0359782E+00 -0.1962105 +Yb P + 3.6752106E+00 1.0000000 +Yb P + 1.3296961E+00 1.0000000 +Yb P + 5.5338966E-01 1.0000000 +Yb P + 2.2382350E-01 1.0000000 +Yb P + 6.8350468E-02 1.0000000 +Yb P + 2.5355671E-02 1.0000000 +Yb D + 4.6976060E+02 0.0019840 + 1.4261280E+02 0.0160130 + 5.5126700E+01 0.0631530 + 2.3441500E+01 0.1378000 + 9.4951000E+00 0.2854980 + 4.5792000E+00 0.4383090 +Yb D + 2.1646000E+00 1.0000000 +Yb D + 9.2380000E-01 1.0000000 +Yb D + 3.1070000E-01 1.0000000 +Yb D + 9.1400000E-02 1.0000000 +Yb F + 1.4202930E+02 0.0059570 + 5.1086200E+01 0.0531800 + 2.2874100E+01 0.1780760 + 1.0502500E+01 0.3006000 + 4.7872000E+00 0.3503420 +Yb F + 2.1088000E+00 1.0000000 +Yb F + 8.6090000E-01 1.0000000 +Yb F + 3.0600000E-01 1.0000000 +Yb G + 1.3839970E+01 0.2382900 + 3.2969700E+00 0.7742800 +Yb G + 5.1326000E-01 1.0000000 +Yb S + 8.3333333E-03 1.0000000 +Yb P + 8.4518903E-03 1.0000000 +END + +basis "Lu_ma-tzvpp" SPHERICAL +Lu S + 9.5169767E+04 0.0000220 + 1.5488403E+04 0.0001450 + 3.7762335E+03 0.0006510 + 1.0790501E+03 0.0020380 + 2.6895380E+02 0.0051270 +Lu S + 6.3467900E+01 1.0000000 +Lu S + 4.5133200E+01 1.0000000 +Lu S + 2.1456800E+01 1.0000000 +Lu S + 5.3483000E+00 1.0000000 +Lu S + 2.6778000E+00 1.0000000 +Lu S + 1.0287000E+00 1.0000000 +Lu S + 4.4080000E-01 1.0000000 +Lu S + 7.9100000E-02 1.0000000 +Lu S + 3.1300000E-02 1.0000000 +Lu P + 1.5005317E+03 -0.0010193 + 3.8239749E+02 -0.0059476 + 1.3299970E+02 -0.0162652 + 4.6110032E+01 -0.0356238 + 1.5583529E+01 0.2370917 + 5.7856677E+00 -0.3067098 +Lu P + 1.2333734E+01 -0.1531303 + 1.1080331E+01 -0.2030066 + 2.0341747E+00 -0.1945836 +Lu P + 3.7823361E+00 1.0000000 +Lu P + 1.3682592E+00 1.0000000 +Lu P + 5.7288206E-01 1.0000000 +Lu P + 2.2793165E-01 1.0000000 +Lu P + 8.1403918E-02 1.0000000 +Lu P + 2.9091072E-02 1.0000000 +Lu D + 4.8452750E+02 0.0022860 + 1.4666550E+02 0.0186290 + 5.6377900E+01 0.0740880 + 2.3671100E+01 0.1615540 + 9.4401000E+00 0.3080910 + 4.3712000E+00 0.4483340 +Lu D + 1.9580000E+00 1.0000000 +Lu D + 7.2720000E-01 1.0000000 +Lu D + 2.4600000E-01 1.0000000 +Lu D + 7.4400000E-02 1.0000000 +Lu F + 1.7515590E+02 0.0041020 + 6.2890900E+01 0.0390860 + 2.8362400E+01 0.1470440 + 1.3247800E+01 0.2710920 + 6.1440000E+00 0.3456650 +Lu F + 2.7623000E+00 1.0000000 +Lu F + 1.1574000E+00 1.0000000 +Lu F + 4.2440000E-01 1.0000000 +Lu G + 1.6904080E+01 0.1980300 + 4.1852600E+00 0.7674100 +Lu G + 7.0086000E-01 1.0000000 +Lu S + 1.0433333E-02 1.0000000 +Lu P + 9.6970239E-03 1.0000000 +END + +basis "Hf_ma-tzvpp" SPHERICAL +Hf S + 2.4000000E+01 0.1936945 + 1.6000000E+01 -3.5064631 + 1.4400000E+01 4.3082581 + 1.0304505E+01 -0.9104581 +Hf S + 3.8426511E+00 1.0000000 +Hf S + 9.3296029E-01 1.0000000 +Hf S + 4.2615321E-01 1.0000000 +Hf S + 9.3366560E-02 1.0000000 +Hf S + 3.5532895E-02 1.0000000 +Hf P + 1.7000000E+01 -0.0303165 + 1.1738072E+01 0.1013928 + 4.9203967E+00 -0.2822792 + 1.1251726E+00 0.5203201 +Hf P + 5.4220114E-01 1.0000000 +Hf P + 2.5659448E-01 1.0000000 +Hf P + 6.5000000E-02 1.0000000 +Hf D + 3.9820623E+00 -0.0424460 + 1.3077988E+00 0.1840923 + 5.3272310E-01 0.4148442 +Hf D + 2.0564954E-01 1.0000000 +Hf D + 7.3099859E-02 1.0000000 +Hf F + 5.3104000E-01 1.0000000 +Hf F + 1.6537000E-01 1.0000000 +Hf G + 2.9036000E-01 1.0000000 +Hf S + 1.1844298E-02 1.0000000 +Hf P + 2.1666667E-02 1.0000000 +END + +basis "Ta_ma-tzvpp" SPHERICAL +Ta S + 2.4473651E+01 0.2059032 + 1.8721373E+01 -0.7467080 + 1.1500000E+01 3.4071364 + 1.0350000E+01 -2.8175488 +Ta S + 3.8436180E+00 1.0000000 +Ta S + 1.0202266E+00 1.0000000 +Ta S + 4.6774782E-01 1.0000000 +Ta S + 1.0323187E-01 1.0000000 +Ta S + 3.8674461E-02 1.0000000 +Ta P + 1.7000000E+01 -0.0325773 + 1.2008187E+01 0.1033629 + 5.0278761E+00 -0.2852652 + 1.1937124E+00 0.5179014 +Ta P + 5.7889707E-01 1.0000000 +Ta P + 2.7225199E-01 1.0000000 +Ta P + 6.5000000E-02 1.0000000 +Ta D + 3.9738796E+00 -0.0527993 + 1.4528885E+00 0.1855832 + 6.1042909E-01 0.4295907 +Ta D + 2.4216277E-01 1.0000000 +Ta D + 8.7909318E-02 1.0000000 +Ta F + 6.7066000E-01 1.0000000 +Ta F + 2.1031000E-01 1.0000000 +Ta G + 4.0165000E-01 1.0000000 +Ta S + 1.2891487E-02 1.0000000 +Ta P + 2.1666667E-02 1.0000000 +END + +basis "W_ma-tzvpp" SPHERICAL +W S + 3.0000000E+01 0.3224648 + 2.7000000E+01 -0.4669226 + 1.3078046E+01 0.4269956 +W S + 4.8100450E+00 1.0000000 +W S + 9.8497804E-01 1.0000000 +W S + 4.4910485E-01 1.0000000 +W S + 1.1448353E-01 1.0000000 +W S + 4.1720422E-02 1.0000000 +W P + 1.7000000E+01 -0.0378178 + 1.2431973E+01 0.1090567 + 5.1586218E+00 -0.2939996 + 1.2801455E+00 0.5156073 +W P + 6.2856791E-01 1.0000000 +W P + 2.9380424E-01 1.0000000 +W P + 6.5000000E-02 1.0000000 +W D + 7.4064737E+00 0.0869940 + 5.9026269E+00 -0.1766754 + 1.2984757E+00 0.5514570 + 5.7153509E-01 0.9531360 +W D + 2.3845527E-01 1.0000000 +W D + 9.1144267E-02 1.0000000 +W F + 8.0824000E-01 1.0000000 +W F + 2.5524000E-01 1.0000000 +W G + 5.1293000E-01 1.0000000 +W S + 1.3906807E-02 1.0000000 +W P + 2.1666667E-02 1.0000000 +END + +basis "Re_ma-tzvpp" SPHERICAL +Re S + 3.0000000E+01 0.3178072 + 2.7000000E+01 -0.4649232 + 1.3078046E+01 0.4572364 +Re S + 5.0352713E+00 1.0000000 +Re S + 1.0482706E+00 1.0000000 +Re S + 4.7708773E-01 1.0000000 +Re S + 1.2225857E-01 1.0000000 +Re S + 4.4007401E-02 1.0000000 +Re P + 1.8000000E+01 -0.0268910 + 1.2318606E+01 0.0997115 + 5.3719235E+00 -0.2928940 + 1.3506647E+00 0.5146630 +Re P + 6.6212817E-01 1.0000000 +Re P + 3.1071385E-01 1.0000000 +Re P + 7.0000000E-02 1.0000000 +Re D + 7.7352878E+00 0.0839018 + 6.0949444E+00 -0.1772226 + 1.3871105E+00 0.5523826 + 6.2324028E-01 0.9198011 +Re D + 2.6517329E-01 1.0000000 +Re D + 1.0321097E-01 1.0000000 +Re F + 9.4386000E-01 1.0000000 +Re F + 3.0018000E-01 1.0000000 +Re G + 6.2422000E-01 1.0000000 +Re S + 1.4669134E-02 1.0000000 +Re P + 2.3333333E-02 1.0000000 +END + +basis "Os_ma-tzvpp" SPHERICAL +Os S + 3.0000000E+01 0.3221300 + 2.7000000E+01 -0.4792292 + 1.3524730E+01 0.4746595 +Os S + 5.2402883E+00 1.0000000 +Os S + 1.1306661E+00 1.0000000 +Os S + 5.1689967E-01 1.0000000 +Os S + 1.3222954E-01 1.0000000 +Os S + 4.7220319E-02 1.0000000 +Os P + 1.5500000E+01 0.1601646 + 1.4000000E+01 -0.2320152 + 5.5458290E+00 0.2977259 + 1.4139502E+00 -0.5425324 +Os P + 6.8136687E-01 1.0000000 +Os P + 3.0911453E-01 1.0000000 +Os P + 5.2000000E-02 1.0000000 +Os D + 8.2945059E+00 0.0696482 + 6.3060397E+00 -0.1644423 + 1.4890109E+00 0.5515454 + 6.7315391E-01 0.8846137 +Os D + 2.8590805E-01 1.0000000 +Os D + 1.1058012E-01 1.0000000 +Os F + 1.0672900E+00 1.0000000 +Os F + 3.4222000E-01 1.0000000 +Os G + 7.5489000E-01 1.0000000 +Os S + 1.5740106E-02 1.0000000 +Os P + 1.7333333E-02 1.0000000 +END + +basis "Ir_ma-tzvpp" SPHERICAL +Ir S + 3.0000000E+01 0.3079790 + 2.7000000E+01 -0.4672636 + 1.3961974E+01 0.4716100 +Ir S + 5.3956978E+00 1.0000000 +Ir S + 1.2149129E+00 1.0000000 +Ir S + 5.5885744E-01 1.0000000 +Ir S + 1.4097974E-01 1.0000000 +Ir S + 5.0021925E-02 1.0000000 +Ir P + 1.5902664E+01 -0.1629072 + 1.4415831E+01 0.2348321 + 5.7597609E+00 -0.3030534 + 1.5008913E+00 0.5551298 +Ir P + 7.2348036E-01 1.0000000 +Ir P + 3.2785980E-01 1.0000000 +Ir P + 5.6000000E-02 1.0000000 +Ir D + 8.6321693E+00 0.0750001 + 6.5898192E+00 -0.1732697 + 1.5808380E+00 0.5506520 + 7.1827835E-01 0.8527364 +Ir D + 3.0571852E-01 1.0000000 +Ir D + 1.1827072E-01 1.0000000 +Ir F + 1.1885700E+00 1.0000000 +Ir F + 3.8426000E-01 1.0000000 +Ir G + 8.8556000E-01 1.0000000 +Ir S + 1.6673975E-02 1.0000000 +Ir P + 1.8666667E-02 1.0000000 +END + +basis "Pt_ma-tzvpp" SPHERICAL +Pt S + 3.0000000E+01 0.2714826 + 2.7000000E+01 -0.4222676 + 1.4408319E+01 0.4436158 +Pt S + 5.5335788E+00 1.0000000 +Pt S + 1.2986438E+00 1.0000000 +Pt S + 5.8759393E-01 1.0000000 +Pt S + 1.3845587E-01 1.0000000 +Pt S + 4.9204460E-02 1.0000000 +Pt P + 1.5500000E+01 -0.1567272 + 1.4000000E+01 0.2385341 + 6.1161212E+00 -0.3104138 + 1.5715586E+00 0.5647353 +Pt P + 7.5132511E-01 1.0000000 +Pt P + 3.3306467E-01 1.0000000 +Pt P + 5.7000000E-02 1.0000000 +Pt D + 8.3207938E+00 0.0629458 + 7.4207227E+00 -0.0902718 + 1.6570411E+00 0.1681253 + 7.3943570E-01 0.2504542 +Pt D + 3.0510856E-01 1.0000000 +Pt D + 1.1350405E-01 1.0000000 +Pt F + 1.3077100E+00 1.0000000 +Pt F + 4.2630000E-01 1.0000000 +Pt G + 1.0162300E+00 1.0000000 +Pt S + 1.6401487E-02 1.0000000 +Pt P + 1.9000000E-02 1.0000000 +END + +basis "Au_ma-tzvpp" SPHERICAL +Au S + 3.0000000E+01 0.2074923 + 2.7000000E+01 -0.3326789 + 1.4746824E+01 0.3830282 +Au S + 5.6017249E+00 1.0000000 +Au S + 1.3874162E+00 1.0000000 +Au S + 6.2923032E-01 1.0000000 +Au S + 1.4027518E-01 1.0000000 +Au S + 4.9379414E-02 1.0000000 +Au P + 1.5500000E+01 0.1500171 + 1.4000000E+01 -0.2360981 + 6.4227368E+00 0.3145890 + 1.6595602E+00 -0.5727967 +Au P + 7.9402914E-01 1.0000000 +Au P + 3.5125155E-01 1.0000000 +Au P + 4.5000000E-02 1.0000000 +Au D + 9.5524099E+00 0.0401456 + 7.2698887E+00 -0.0936909 + 1.7746497E+00 0.3174628 + 7.9960541E-01 0.4679519 +Au D + 3.3252279E-01 1.0000000 +Au D + 1.2445133E-01 1.0000000 +Au F + 1.4246900E+00 1.0000000 +Au F + 4.6834000E-01 1.0000000 +Au G + 1.1469000E+00 1.0000000 +Au S + 1.6459805E-02 1.0000000 +Au P + 1.5000000E-02 1.0000000 +END + +basis "Hg_ma-tzvpp" SPHERICAL +Hg S + 4.8013787E+01 0.0058008 + 2.1239875E+01 -0.1732817 + 1.5876101E+01 0.3641669 +Hg S + 5.5180532E+00 1.0000000 +Hg S + 1.5099145E+00 1.0000000 +Hg S + 7.0683482E-01 1.0000000 +Hg S + 1.6266266E-01 1.0000000 +Hg S + 5.6960589E-02 1.0000000 +Hg P + 1.7500000E+01 -0.0864572 + 1.5252595E+01 0.1532732 + 6.4404715E+00 -0.3027496 + 1.8180160E+00 0.5436129 +Hg P + 9.0067982E-01 1.0000000 +Hg P + 4.1304540E-01 1.0000000 +Hg P + 1.1845703E-01 1.0000000 +Hg P + 3.6087619E-02 1.0000000 +Hg D + 1.0028198E+01 0.0399224 + 7.5920661E+00 -0.0947742 + 1.9144256E+00 0.3116416 + 8.8641552E-01 0.4556708 +Hg D + 3.8154235E-01 1.0000000 +Hg D + 1.4880740E-01 1.0000000 +Hg F + 1.5521700E+00 1.0000000 +Hg F + 5.2431000E-01 1.0000000 +Hg G + 1.2895000E+00 1.0000000 +Hg S + 1.8986863E-02 1.0000000 +Hg P + 1.2029206E-02 1.0000000 +END + +basis "Tl_ma-tzvpp" SPHERICAL +Tl S + 7.2965038E+02 0.0001367 + 4.6665549E+01 0.0060443 + 2.0970449E+01 -0.2002207 + 1.4149589E+01 0.4080168 +Tl S + 2.0730134E+01 -0.0718611 + 6.1527631E+00 0.9805751 +Tl S + 1.5757324E+00 1.0000000 +Tl S + 7.4980169E-01 1.0000000 +Tl S + 1.9536816E-01 1.0000000 +Tl S + 7.0878767E-02 1.0000000 +Tl P + 1.5383853E+01 0.6171795 + 1.4814930E+01 -0.7285924 + 6.7261254E+00 0.4043820 +Tl P + 1.9626182E+00 0.4315766 + 1.0331858E+00 0.3923040 + 5.3837446E-01 0.1400741 +Tl P + 2.4446612E-01 1.0000000 +Tl P + 9.0785377E-02 1.0000000 +Tl P + 3.3401321E-02 1.0000000 +Tl D + 5.7606820E+01 0.0001605 + 9.7368867E+00 0.0244566 + 6.9256202E+00 -0.0699148 + 2.1396231E+00 0.1949627 + 1.0836187E+00 0.2973163 + 5.2356298E-01 0.2372871 +Tl D + 2.3842309E-01 1.0000000 +Tl D + 9.5000000E-02 1.0000000 +Tl F + 2.8435000E-01 1.0000000 +Tl F + 9.5000000E-01 1.0000000 +Tl S + 2.3626256E-02 1.0000000 +Tl P + 1.1133774E-02 1.0000000 +END + +basis "Pb_ma-tzvpp" SPHERICAL +Pb S + 5.9161124E+02 0.0002213 + 4.6757233E+01 0.0056962 + 2.0746463E+01 -0.2137406 + 1.4610796E+01 0.4050262 +Pb S + 2.0222638E+01 -0.0835419 + 6.4767325E+00 0.9791089 +Pb S + 1.6600601E+00 1.0000000 +Pb S + 8.0431655E-01 1.0000000 +Pb S + 2.2627039E-01 1.0000000 +Pb S + 8.4014531E-02 1.0000000 +Pb P + 1.5189102E+01 0.6195230 + 1.4693144E+01 -0.7249850 + 6.8705890E+00 0.3768001 +Pb P + 2.2021426E+00 0.4019628 + 1.2209125E+00 0.4605813 + 6.3367560E-01 0.1936766 +Pb P + 2.8202837E-01 1.0000000 +Pb P + 1.1333376E-01 1.0000000 +Pb P + 4.3948707E-02 1.0000000 +Pb D + 6.1315370E+01 0.0003387 + 1.2372196E+01 0.0137887 + 6.9254945E+00 -0.0759796 + 2.3319540E+00 0.2811378 + 1.2108730E+00 0.4447451 + 6.0090479E-01 0.3532687 +Pb D + 2.8135870E-01 1.0000000 +Pb D + 1.1500000E-01 1.0000000 +Pb F + 2.8962000E-01 1.0000000 +Pb F + 1.0000000E+00 1.0000000 +Pb S + 2.8004844E-02 1.0000000 +Pb P + 1.4649569E-02 1.0000000 +END + +basis "Bi_ma-tzvpp" SPHERICAL +Bi S + 7.1641435E+02 0.0003125 + 8.3806059E+01 0.0017625 + 2.1116963E+01 -0.2191098 + 1.5491448E+01 0.4041122 +Bi S + 2.3239855E+01 -0.0682558 + 6.6474255E+00 0.9788805 +Bi S + 1.7617744E+00 1.0000000 +Bi S + 8.7252866E-01 1.0000000 +Bi S + 2.5618896E-01 1.0000000 +Bi S + 9.7073913E-02 1.0000000 +Bi P + 1.5249645E+01 0.7456036 + 1.4846176E+01 -0.8557864 + 7.0636827E+00 0.4014916 +Bi P + 2.5881256E+00 0.3554273 + 1.5020208E+00 0.6397699 + 7.6732724E-01 0.3233277 +Bi P + 3.2797649E-01 1.0000000 +Bi P + 1.3820336E-01 1.0000000 +Bi P + 5.5137331E-02 1.0000000 +Bi D + 6.6404482E+01 0.0003810 + 1.3858427E+01 0.0107462 + 7.0654519E+00 -0.0719476 + 2.5252144E+00 0.2619597 + 1.3419585E+00 0.4259475 + 6.8340941E-01 0.3368033 +Bi D + 3.2934755E-01 1.0000000 +Bi D + 1.4000000E-01 1.0000000 +Bi F + 3.1271000E-01 1.0000000 +Bi F + 1.0500000E+00 1.0000000 +Bi S + 3.2357971E-02 1.0000000 +Bi P + 1.8379110E-02 1.0000000 +END + +basis "Po_ma-tzvpp" SPHERICAL +Po S + 6.7448212E+03 0.0000769 + 7.4441893E+02 0.0007128 + 1.3104029E+02 0.0022058 + 1.9662021E+01 -0.6436471 + 1.6623026E+01 0.9199715 +Po S + 2.3094003E+01 -0.0704044 + 6.9707398E+00 0.9788654 +Po S + 1.8497378E+00 1.0000000 +Po S + 9.3082999E-01 1.0000000 +Po S + 2.8673026E-01 1.0000000 +Po S + 1.0979212E-01 1.0000000 +Po P + 2.5399024E+02 0.0000839 + 9.8712719E+00 0.2457271 + 7.4489893E+00 -0.4429776 +Po P + 8.9027395E+00 -0.1379825 + 5.7414667E+00 0.2630401 + 1.9896330E+00 0.6622585 + 9.4703211E-01 0.3954705 +Po P + 3.7071136E-01 1.0000000 +Po P + 1.5554706E-01 1.0000000 +Po P + 6.1173721E-02 1.0000000 +Po D + 6.7943077E+01 0.0004892 + 1.4914220E+01 0.0101571 + 7.2973948E+00 -0.0699433 + 2.6826784E+00 0.2624473 + 1.4374143E+00 0.4270236 + 7.3903797E-01 0.3250244 +Po D + 3.5838153E-01 1.0000000 +Po D + 1.5000000E-01 1.0000000 +Po F + 3.3275000E-01 1.0000000 +Po F + 1.4000000E+00 1.0000000 +Po S + 3.6597374E-02 1.0000000 +Po P + 2.0391240E-02 1.0000000 +END + +basis "At_ma-tzvpp" SPHERICAL +At S + 3.6359809E+03 0.0001257 + 5.3764130E+02 0.0007595 + 9.1600031E+01 0.0025791 + 2.0200006E+01 -0.5477219 + 1.6893874E+01 0.7841751 +At S + 1.8177217E+01 -0.1302363 + 7.2317852E+00 0.9647357 +At S + 1.9496200E+00 1.0000000 +At S + 9.9226695E-01 1.0000000 +At S + 3.1957179E-01 1.0000000 +At S + 1.2342540E-01 1.0000000 +At P + 2.1681519E+02 0.0001698 + 1.0592298E+01 0.2268376 + 7.4596585E+00 -0.4733685 +At P + 8.9484156E+00 -0.1501295 + 5.9694592E+00 0.2704814 + 2.1099088E+00 0.6367122 + 1.0236370E+00 0.3805747 +At P + 4.2186357E-01 1.0000000 +At P + 1.7757132E-01 1.0000000 +At P + 6.9670887E-02 1.0000000 +At D + 7.0619633E+01 0.0005997 + 1.6212096E+01 0.0093446 + 7.3607401E+00 -0.0707484 + 2.9309053E+00 0.2403737 + 1.6085415E+00 0.4184137 + 8.4194163E-01 0.3283265 +At D + 4.1335678E-01 1.0000000 +At D + 1.7400000E-01 1.0000000 +At F + 3.7408000E-01 1.0000000 +At F + 1.8000000E+00 1.0000000 +At S + 4.1141799E-02 1.0000000 +At P + 2.3223629E-02 1.0000000 +END + +basis "Rn_ma-tzvpp" SPHERICAL +Rn S + 5.1877442E+03 0.0001610 + 7.6814491E+02 0.0010508 + 1.5935182E+02 0.0027375 + 2.1863433E+01 -0.5504590 + 1.8388690E+01 0.7832137 +Rn S + 2.4816226E+01 -0.0826368 + 7.2923302E+00 1.0926256 +Rn S + 2.0850437E+00 1.0000000 +Rn S + 1.0915246E+00 1.0000000 +Rn S + 3.4915708E-01 1.0000000 +Rn S + 1.3648423E-01 1.0000000 +Rn P + 1.9468919E+02 0.0002627 + 1.1210014E+01 0.1995230 + 7.5298316E+00 -0.4599448 +Rn P + 9.0845000E+00 -0.2309392 + 6.2631490E+00 0.3974761 + 2.2545194E+00 0.8302669 + 1.1180667E+00 0.5146701 +Rn P + 4.7444493E-01 1.0000000 +Rn P + 2.0172355E-01 1.0000000 +Rn P + 7.9503144E-02 1.0000000 +Rn D + 7.5302724E+01 0.0007359 + 1.7965914E+01 0.0089491 + 7.3741298E+00 -0.0766417 + 3.2296259E+00 0.2297540 + 1.7937841E+00 0.4399150 + 9.4633320E-01 0.3525940 +Rn D + 4.6860482E-01 1.0000000 +Rn D + 2.0000000E-01 1.0000000 +Rn F + 4.1806000E-01 1.0000000 +Rn F + 2.1000000E+00 1.0000000 +Rn S + 4.5494743E-02 1.0000000 +Rn P + 2.6501048E-02 1.0000000 +END + diff --git a/src/basis/libraries/qmmm_zhang_3-21g_ecp b/src/basis/libraries/qmmm_zhang_3-21g_ecp index bdab9f7106..6bda668be1 100644 --- a/src/basis/libraries/qmmm_zhang_3-21g_ecp +++ b/src/basis/libraries/qmmm_zhang_3-21g_ecp @@ -1,3 +1,8 @@ +# QMMM Zhang 3-21G ecp +# Elements References +# -------- ---------- +# F : Y. Zhang, T.-S. Lee, W. Yang, J. Chem. Phys. 110, 46–54 (1999) +# ecp "F_qmmm zhang 3-21g ecp" F nelec 2 # down to carbon F ul diff --git a/src/basis/libraries/qmmm_zhang_6-31gs_ecp b/src/basis/libraries/qmmm_zhang_6-31gs_ecp index 44ecda07a0..98f76e3dfb 100644 --- a/src/basis/libraries/qmmm_zhang_6-31gs_ecp +++ b/src/basis/libraries/qmmm_zhang_6-31gs_ecp @@ -1,3 +1,8 @@ +# QMMM Zhang 6-31G* ecp +# Elements References +# -------- ---------- +# F : Y. Zhang, T.-S. Lee, W. Yang, J. Chem. Phys. 110, 46–54 (1999) +# ecp "F_qmmm zhang 6-31G* ecp" F nelec 2 # down to carbon F ul diff --git a/src/bq/bq_data.F b/src/bq/bq_data.F index 87c02b8639..b4fe4c6909 100644 --- a/src/bq/bq_data.F +++ b/src/bq/bq_data.F @@ -664,7 +664,7 @@ c local variables & 0, MA_ERR) if (oprint) then - call util_print_centered(6, + call util_print_centered(luout, > "Bq Structure Information (Angstroms)", > 36, .true.) @@ -674,7 +674,7 @@ c local variables c == tally up bq charges == bq_charge_total = 0.d0 do i=1,bq_ncent(handle) - write(6,FMT=9000) + write(luout,FMT=9000) c > i,(dbl_mb(i_c+3*(i-1)+k-1),k=1,3), > i,(dbl_mb(i_c+3*(i-1)+k-1)*0.529177249d00,k=1,3), > dbl_mb(i_q+i-1) diff --git a/src/config/32_to_64 b/src/config/32_to_64 index c3836b138a..32566dcc0e 100755 --- a/src/config/32_to_64 +++ b/src/config/32_to_64 @@ -10,19 +10,8 @@ if [[ -z "${NWCHEM_TOP}" ]]; then MYPWD=`pwd` NWCHEM_TOP=`echo ${MYPWD}/${DIRUTIL} | sed -e 's/\/src.*//' ` fi - if [ -x /msrc/apps/bin/perl ]; then - perlexe=/msrc/apps/bin/perl - elif [ -x /usr/local/bin/perl ]; then - perlexe=/usr/local/bin/perl - elif [ -x /usr/local/gnu/bin/perl ]; then - perlexe=/usr/local/gnu/bin/perl - elif [ -x /usr/gnu/bin/perl ]; then - perlexe=/usr/gnu/bin/perl - else -# assume perl is in your path - perlexe=perl - fi - perlscript=${NWCHEM_TOP}/src/config/32_to_64.pl +pythonexe=python +pythonscript=${NWCHEM_TOP}/src/config/32_to_64.py JOB_LIMIT=6 @@ -31,16 +20,18 @@ fi for file in "$@" do - +if [ -f "$file" ]; then echo converting "$file" to 64-bit integers for BLAS/LAPACK - ($perlexe $perlscript $file) & + ($pythonexe $pythonscript $file) & let njob++ if [ $njob -gt $JOB_LIMIT ]; then wait let njob=0 fi - +else + echo "!!!!file missing: " "$file" +fi done if [ $njob -gt 0 ] ; then diff --git a/src/config/32_to_64.py b/src/config/32_to_64.py new file mode 100644 index 0000000000..d6bfae11a3 --- /dev/null +++ b/src/config/32_to_64.py @@ -0,0 +1,218 @@ +#!/usr/bin/env python3 +""" +Python script to do transliteration from "single" values to "double" values +Usage: python 32_to_64.py file1.f [file2.f ...] +Original Perl script: + Written: 3/14/97 + By: Ricky A. Kendall + High Performance Computational Chemistry Group + Theory Modeling and Simulation Program [2] + +Converted from Perl to Python using Claude (claude-4-5-opus-4-5-20251101-v1) +Optimizations applied: + - Early exits to skip unnecessary processing + - Reduced redundant regex passes + - Combined line-type checks + - Precompiled regex patterns + - Lookahead for correct underscore boundary matching +""" + +import os +import sys +import re + +debug = False + + +def copy_case(from_str, to_str): + """Take case from 'from_str' and apply it to 'to_str' and return that new string""" + result = [] + for i, char in enumerate(to_str): + if i < len(from_str): + if from_str[i].isupper(): + result.append(char.upper()) + elif from_str[i].islower(): + result.append(char.lower()) + else: + result.append(char) + else: + result.append(char) + return ''.join(result) + + +class ConversionPattern: + """Holds precompiled regex patterns for a single from/to conversion pair""" + + def __init__(self, from_str, to_str): + self.from_str = from_str + self.to_str = to_str + self.from_str_upper = from_str.upper() + # Precompile all regex patterns + escaped = re.escape(from_str) + + # Pattern for finding the from_str (case insensitive) + self.search_pattern = re.compile(escaped, re.IGNORECASE) + + # Pattern for Fortran continuation lines (5 spaces + non-space) + self.fortran_pattern = re.compile( + r'([ ]{5}.)' + escaped + r'(?=_|\W)', + re.IGNORECASE + ) + + # Pattern for general substitution + # Use capturing group for preceding \W (consumed, restored via group(1)) + # Use lookahead (?=_|\W) so underscore after pattern is not consumed [2] + # This correctly handles: void ycopy_() -> void dcopy_() + self.general_pattern = re.compile( + r'(\W)' + escaped + r'(?=_|\W)', + re.IGNORECASE + ) + + +def load_data_file(): + """Load the from/to conversion pairs from the data file and precompile patterns""" + patterns = [] + + data_path = os.path.dirname(os.path.abspath(__file__)) + data_path = os.path.join(data_path, "data.64_to_32") + + if debug: + print(f"Data path: {data_path}") + + try: + with open(data_path, 'r') as data_file: + for line in data_file: + if line and not line.startswith('#'): + tokens = line.split() + if len(tokens) >= 2: + # For 32_to_64: tokens[1] is "from", tokens[0] is "to" [2] + patterns.append(ConversionPattern(tokens[1], tokens[0])) + except IOError: + sys.exit(f"Unable to open: {data_path}") + + if debug: + print(f"Loaded {len(patterns)} conversion patterns") + + return patterns + + +def process_line(line, patterns, line_upper): + """ + Process a single line with all conversion patterns. + Uses early exits and optimized regex passes [2] + """ + # Early exit: Skip comment lines (Fortran style) or empty lines [2] + if not line or line[0] in ('c', 'C', '*') or line.strip() == '': + return line + + # Early exit: Quick check if any pattern might match using uppercase comparison + has_potential_match = any(conv.from_str_upper in line_upper for conv in patterns) + if not has_potential_match: + return line + + # Determine line type once (not for each pattern) [2] + is_fortran_continuation = ( + line.startswith(' ') and len(line) > 5 and not line[5].isspace() + ) + # Matches lines starting with space or tab [2] + is_general_line = len(line) > 0 and line[0] in ' \t' + # Matches any line starting with space or non-whitespace char [2] + # ^[ \S] in Perl matches virtually every non-empty line + # including C declarations like "void ycopy_()" + is_declaration_line = len(line) > 0 and (line[0] == ' ' or not line[0].isspace()) + + # Process each conversion pattern + for conv in patterns: + # Early exit: Skip if pattern not in line (case-insensitive quick check) + if conv.from_str_upper not in line_upper: + continue + + match = conv.search_pattern.search(line) + if not match: + continue + + # Found a match - compute replacement + froom = match.start() + toot = copy_case( + line[froom:froom + len(conv.from_str)], + conv.to_str + ) + + # Apply Fortran continuation substitution [2] + if is_fortran_continuation: + line = conv.fortran_pattern.sub( + lambda m: m.group(1) + toot, + line + ) + + # Apply general substitution for tab/space lines [2] + if is_general_line: + line = conv.general_pattern.sub( + lambda m: m.group(1) + toot, + line + ) + + # Apply declaration substitution for C-style lines [2] + # Handles cases like "void ycopy_()" where line starts with non-space + if is_declaration_line: + line = conv.general_pattern.sub( + lambda m: m.group(1) + toot, + line + ) + + # Update line_upper after substitution for subsequent patterns + line_upper = line.upper() + + return line + + +def process_file(file_path, patterns): + """Process a single file and perform transliteration""" + pid = os.getpid() + orgfile = file_path + filebak = f"{file_path}.{pid}" + + if debug: + print(f"Processing: {file_path}") + print(f"Backup file: {filebak}") + + # Rename original to backup [2] + os.rename(file_path, filebak) + + try: + with open(filebak, 'r') as fh_in: + with open(orgfile, 'w') as fh_out: + for line in fh_in: + line_upper = line.upper() + processed_line = process_line(line, patterns, line_upper) + fh_out.write(processed_line) + except IOError as e: + sys.exit(f"Can't open file: {e}") + + # Remove backup [2] + os.unlink(filebak) + + +def main(): + if debug: + print(f"Arguments: {sys.argv[1:]}") + + # Load patterns once (precompiled) + patterns = load_data_file() + + if len(patterns) == 0: + sys.exit("Fatal sngl2dbl error: No conversion patterns loaded") + + files = sys.argv[1:] + + if len(files) == 0: + print("Usage: python 32_to_64.py file1.f [file2.f ...]") + sys.exit(1) + + # Process each file sequentially + for file_path in files: + process_file(file_path, patterns) + + +if __name__ == "__main__": + main() diff --git a/src/config/64_to_32 b/src/config/64_to_32 index dcf6fae198..27a69ea557 100755 --- a/src/config/64_to_32 +++ b/src/config/64_to_32 @@ -10,39 +10,35 @@ if [[ -z "${NWCHEM_TOP}" ]]; then MYPWD=`pwd` NWCHEM_TOP=`echo ${MYPWD}/${DIRUTIL} | sed -e 's/\/src.*//' ` fi - if [ -x /msrc/apps/bin/perl ]; then - perlexe=/msrc/apps/bin/perl - elif [ -x /usr/local/bin/perl ]; then - perlexe=/usr/local/bin/perl - elif [ -x /usr/local/gnu/bin/perl ]; then - perlexe=/usr/local/gnu/bin/perl - elif [ -x /usr/gnu/bin/perl ]; then - perlexe=/usr/gnu/bin/perl - else -# assume perl is in your path - perlexe=perl - fi - perlscript=${NWCHEM_TOP}/src/config/64_to_32.pl - +pythonexe=python +pythonscript=${NWCHEM_TOP}/src/config/64_to_32.py +filecheck="/tmp/myfail.txt" +rm -f $filecheck JOB_LIMIT=6 njob=0 - + nfail=0 for file in "$@" do if [ -f "$file" ]; then echo converting "$file" to 32-bit integers for BLAS/LAPACK - ($perlexe $perlscript $file) & + ($pythonexe $pythonscript $file ; if [ $? == 123 ]; then echo $file> $filecheck;fi ) & let njob++ if [ $njob -gt $JOB_LIMIT ]; then wait let njob=0 fi +else + echo "!!!!file missing: " "$file" fi done - if [ $njob -gt 0 ] ; then wait fi +if [ -f $filecheck ]; then + echo 'Error: DOS file '$(cat $filecheck) + exit 1 +fi + diff --git a/src/config/64_to_32.py b/src/config/64_to_32.py new file mode 100644 index 0000000000..ae6b6f8d40 --- /dev/null +++ b/src/config/64_to_32.py @@ -0,0 +1,238 @@ +#!/usr/bin/env python3 +""" +Python script to do transliteration from "double" values to "8wrap" values +Usage: python 64_to_32.py file1.f [file2.f ...] + +Original Perl script: + Written: 3/14/97 + By: Ricky A. Kendall + +Converted from Perl to Python using Claude (claude-4-5-opus-4-5-20251101-v1) +Optimizations applied: + - Early exits to skip unnecessary processing + - Reduced redundant regex passes + - Combined line-type checks + - Precompiled regex patterns + - Lookahead for correct underscore boundary matching +""" + +import os +import sys +import re +import subprocess # nosec B404 + +debug = False + + +def copy_case(from_str, to_str): + """Take case from 'from_str' and apply it to 'to_str' and return that new string""" + result = [] + for i, char in enumerate(to_str): + if i < len(from_str): + if from_str[i].isupper(): + result.append(char.upper()) + elif from_str[i].islower(): + result.append(char.lower()) + else: + result.append(char) + else: + result.append(char) + return ''.join(result) + + +class ConversionPattern: + """Holds precompiled regex patterns for a single from/to conversion pair""" + + def __init__(self, from_str, to_str): + self.from_str = from_str + self.to_str = to_str + self.from_str_upper = from_str.upper() + + # Precompile all regex patterns + escaped = re.escape(from_str) + + # Pattern for finding the from_str (case insensitive) + self.search_pattern = re.compile(escaped, re.IGNORECASE) + + # Pattern for Fortran continuation lines (5 spaces + non-space) + self.fortran_pattern = re.compile( + r'([ ]{5}.)' + escaped + r'(?=_\(|\W)', + re.IGNORECASE + ) + + # Pattern for general substitution + # Use capturing group for preceding \W (consumed, restored via group(1)) + # Lookahead (?=_\(|\W) matches underscore only when followed by ( [1] + # This correctly handles: + # DCOPY_() -> YCOPY_() (matches - underscore followed by paren) + # DCOPY_OMP() -> DCOPY_OMP() (no match - underscore followed by letter) + # dcopy( -> ycopy( (matches - non-word char after) + self.general_pattern = re.compile( + r'(\W)' + escaped + r'(?=_\(|\W)', + re.IGNORECASE + ) + + +def load_data_file(): + """Load the from/to conversion pairs from the data file and precompile patterns""" + patterns = [] + + data_path = os.path.dirname(os.path.abspath(__file__)) + data_path = os.path.join(data_path, "data.64_to_32") + + if debug: + print(f"Data path: {data_path}") + + try: + with open(data_path, 'r') as data_file: + for line in data_file: + if line and not line.startswith('#'): + tokens = line.split() + if len(tokens) >= 2: + # For 64_to_32: tokens[0] is "from", tokens[1] is "to" [1] + patterns.append(ConversionPattern(tokens[0], tokens[1])) + except IOError: + sys.exit(f"Unable to open: {data_path}") + + if debug: + print(f"Loaded {len(patterns)} conversion patterns") + + return patterns + + +# Precompile line-type detection patterns (used for every line) +FORTRAN_CONTINUATION = re.compile(r'^[ ]{5}[^\s]') + + +def process_line(line, patterns, line_upper): + """ + Process a single line with all conversion patterns. + Uses early exits and optimized regex passes. + """ + # Early exit: Skip comment lines (Fortran style) or empty lines [1] + if not line or line[0] in ('c', 'C', '*') or line.strip() == '': + return line + + # Early exit: Quick check if any pattern might match using uppercase comparison + # This avoids regex overhead for lines with no potential matches + has_potential_match = False + for conv in patterns: + if conv.from_str_upper in line_upper: + has_potential_match = True + break + + if not has_potential_match: + return line + + # Determine line type once (not for each pattern) [1] + is_fortran_continuation = line.startswith(' ') and len(line) > 5 and not line[5].isspace() + is_general_line = len(line) > 0 and line[0] in ' \t' + # Matches any line starting with space or non-whitespace char [1] + # ^[ \S] in Perl matches virtually every non-empty line + # including C declarations like "void dcopy_()" + is_declaration_line = len(line) > 0 and (line[0] == ' ' or not line[0].isspace()) + + # Process each conversion pattern + for conv in patterns: + # Early exit: Skip if pattern not in line (case-insensitive quick check) + if conv.from_str_upper not in line_upper: + continue + + match = conv.search_pattern.search(line) + if not match: + continue + + # Found a match - compute replacement + froom = match.start() + toot = copy_case( + line[froom:froom + len(conv.from_str)], + conv.to_str + ) + + # Apply Fortran continuation substitution [1] + if is_fortran_continuation: + line = conv.fortran_pattern.sub( + lambda m: m.group(1) + toot, + line + ) + + # Apply general substitution for tab/space lines [1] + if is_general_line: + line = conv.general_pattern.sub( + lambda m: m.group(1) + toot, + line + ) + + # Apply declaration substitution for C-style lines [1] + # Handles cases like "void dcopy_()" where line starts with non-space + if is_declaration_line: + line = conv.general_pattern.sub( + lambda m: m.group(1) + toot, + line + ) + + # Update line_upper after substitution for subsequent patterns + line_upper = line.upper() + + return line + + +def process_file(file_path, patterns): + """Process a single file and perform transliteration""" + pid = os.getpid() + orgfile = file_path + filebak = f"{file_path}.{pid}" + + if debug: + print(f"Processing: {file_path}") + print(f"Backup file: {filebak}") + + # Runs the Linux 'file' command + + result = subprocess.run(['file', file_path], shell=False, capture_output=True, text=True) # nosec + + # DOS files output contains "with CRLF line terminators" + if "CRLF" in result.stdout: + print(f"ERROR: DOS file with CRLF {file_path}", file=sys.stderr) + sys.exit(123) + + # Rename original to backup [1] + os.rename(file_path, filebak) + + try: + with open(filebak, 'r') as fh_in: + with open(orgfile, 'w') as fh_out: + for line in fh_in: + line_upper = line.upper() + processed_line = process_line(line, patterns, line_upper) + fh_out.write(processed_line) + except IOError as e: + sys.exit(f"Can't open file: {e}") + + # Remove backup [1] + os.unlink(filebak) + + +def main(): + if debug: + print(f"Arguments: {sys.argv[1:]}") + + # Load patterns once (precompiled) + patterns = load_data_file() + + if len(patterns) == 0: + sys.exit("Fatal dbl2sngl error: No conversion patterns loaded") + + files = sys.argv[1:] + + if len(files) == 0: + print("Usage: python 64_to_32.py file1.f [file2.f ...]") + sys.exit(1) + + # Process each file sequentially + for file_path in files: + process_file(file_path, patterns) + + +if __name__ == "__main__": + main() diff --git a/src/config/makefile.h b/src/config/makefile.h index 9860d6a8f7..e020ac1267 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -287,6 +287,14 @@ endif # their header files are needed for dependency analysis of # other NWChem modules ifdef USE_INTERNALBLAS + ifneq ($(or $(BLASOPT),$(LAPACK_LIB),$(BLAS_LIB)),) + $(info ) + $(info You must unset) + $(info BLASOPT ,LAPACK_LIB and BLAS_LIB) + $(info when using USE_INTERNALBLAS ) + $(info ) + $(error ) + endif NW_CORE_SUBDIRS += blas lapack endif ifdef USE_LIBXC @@ -305,10 +313,10 @@ ifdef BUILD_OPENBLAS NW_CORE_SUBDIRS += libext #bail out if BLASOPT or LAPACK_LIB or BLAS_LIB are defined by user - ifneq ($(or $(BLASOPT),$(LAPACK_LIB),$(BLAS_LIB)),) + ifneq ($(or $(BLASOPT),$(LAPACK_LIB),$(BLAS_LIB),$(USE_INTERNALBLAS)),) $(info ) $(info You must unset) - $(info BLASOPT ,LAPACK_LIB and BLAS_LIB) + $(info USE_INTERNALBLAS, BLASOPT ,LAPACK_LIB and BLAS_LIB) $(info when using BUILD_OPENBLAS ) $(info ) $(error ) @@ -376,9 +384,23 @@ ifdef BUILD_ELPA # endif ifndef SCALAPACK_SIZE - SCALAPACK_SIZE=8 + SCALAPACK_SIZE = 8 + endif + ELPA := -L$(NWCHEM_TOP)/src/libext/lib -lnwc_elpa -I$(NWCHEM_TOP)/src/libext/include/elpa/modules + ifdef ELPA_NVIDIA + ifdef CUDA_ROOT + ELPA := $(ELPA) -L$(CUDA_ROOT)/lib64 +# ELPA := $(ELPA) $(shell PKG_CONFIG_PATH=$(NWCHEM_TOP)/src/libext/lib/pkgconfig pkg-config --libs-only-l elpa | sed -e 's/-lelpa//g') + ELPA := $(ELPA) -lcusolver -lcudart -lcublasLt -lcublas + ELPA := $(ELPA) -lstdc++ + else + $(info ) + $(info please set the env. variable CUDA_ROOT) + $(info when compiling ELPA for Nvidia GPUs) + $(info ) + $(error ) + endif endif - ELPA=-L$(NWCHEM_TOP)/src/libext/lib -lnwc_elpa -I$(NWCHEM_TOP)/src/libext/include/elpa/modules endif @@ -1357,7 +1379,11 @@ ifeq ($(TARGET),MACX64) ifdef USE_OPENMP FOPTIONS += -fopenmp - LDOPTIONS += -fopenmp + ifneq (,$(wildcard ${HOMEBREW_PREFIX}/opt/libomp/lib/libomp.a)) + LDOPTIONS += -L$(HOMEBREW_PREFIX)/opt/libomp/lib -lomp + else + LDOPTIONS += -fopenmp + endif endif ifeq ($(USE_FLANG),1) diff --git a/src/config/makelib.h b/src/config/makelib.h index 66d3540187..9d52eae316 100644 --- a/src/config/makelib.h +++ b/src/config/makelib.h @@ -264,7 +264,7 @@ endif endif # QUICKBUILD ifdef CONVERT_ALL 64_to_32: - $(CNFDIR)/64_to_32 *.F *.f *.c *.f90 + $(CNFDIR)/64_to_32 *.F *.f *.c *.f90 *fh ifdef SUBDIRS $(MAKESUBDIRS) endif diff --git a/src/ddscf/localize.F b/src/ddscf/localize.F index 622026506f..e38da3de6c 100644 --- a/src/ddscf/localize.F +++ b/src/ddscf/localize.F @@ -227,6 +227,7 @@ c #include "geom.fh" #include "bas.fh" #include "util.fh" +#include "stdio.fh" c c Localize the nloc orbitals in iloc() by mixing with each other c @@ -251,10 +252,10 @@ c locpow (localization sum exponent) should be 2 or 4 gamma_tol = 1d-10 c if (ga_nodeid() .eq. 0) then - write(6,9001) + write(luout,9001) 9001 format(/10x,' iter Max. delocal Mean delocal Converge'/ & 10x,' ---- ------------ ------------ --------') - call util_flush(6) + call util_flush(luout) end if c dprev = 0.0d0 @@ -281,7 +282,7 @@ c end do qs = qs + qas**2 end do -* write(6,*) ' ds ', s, 1.0d0/qs +* write(luout,*) ' ds ', s, 1.0d0/qs dmax = max(dmax, 1.0d0/qs) d = d + 1.0d0/qs end do @@ -298,9 +299,9 @@ c call ga_dgop(2, d , 1, '+') c if (ga_nodeid() .eq. 0) then - write(6,'(10x, i5, 2f15.10, 1p,d12.2,d12.2)') + write(luout,'(10x, i5, 2f15.10, 1p,d12.2,d12.2)') & iter, dmax, d/dble(nloc), gamma_max - call util_flush(6) + call util_flush(luout) end if call ga_sync c @@ -318,7 +319,7 @@ c if (tt .le. nloc) then s = iloc(ss) t = iloc(tt) -* write(6,*) nloc, neven, set, pair, ss, tt, s, t +* write(luout,*) nloc, neven, set, pair, ss, tt, s, t call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) call ga_get(g_sc, 1, nbf, s, s,sc(1,1), 1) call ga_get(g_c, 1, nbf, t, t, c(1,2), 1) @@ -408,6 +409,7 @@ c #include "geom.fh" #include "bas.fh" #include "util.fh" +#include "stdio.fh" c c Localize the nloc orbitals in iloc(*) by mixing with each other c @@ -441,17 +443,17 @@ c u21 = util_random(12345) c if (ga_nodeid() .eq. 0) then - write(6,9001) + write(luout,9001) 9001 format(/10x,' iter Max. dipole2 Mean dipole2 Converge'/ & 10x,' ---- ------------ ------------ --------') - call util_flush(6) + call util_flush(luout) end if c dprev = 0.0d0 gamma_max = 0.0d0 call ga_distribution(g_uc(1), ga_nodeid(), I ilo, ihi, jlo, jhi) - do iter = 1, 100 + do iter = 1, 900 call ga_sync nrot = 0 c @@ -496,9 +498,9 @@ c call ga_dgop(2, d , 1, '+') c if (ga_nodeid() .eq. 0) then - write(6,'(10x, i5, 2f17.8, 1p,2d12.2)') + write(luout,'(10x, i5, 2f17.8, 1p,2d12.2)') & iter, dmax, d/dble(nloc), gamma_max - call util_flush(6) + call util_flush(luout) end if call ga_sync c @@ -521,7 +523,7 @@ cold do pair = 1+ga_nodeid(), neven/2, ga_nnodes() c if g_uxc.s belongs to ga_nodeid, do if(s.ge.jlo.and.s.le.jhi) then t = iloc(tt) -* write(6,*) nloc, neven, set, pair, ss, tt, s, t +* write(luout,*) nloc, neven, set, pair, ss, tt, s, t call ga_get(g_c,ilo, ihi, s, s, c(1,1), 1) call ga_get(g_c,ilo, ihi, t, t, c(1,2), 1) do x = 1, 4 @@ -547,7 +549,7 @@ c ast = ast + u12*u12 - 0.25d0*(u1-u2)**2 bst = bst + u12*(u1 - u2) if (abs(u12-u21)/max(1.0d0,abs(u12)).gt.1d-8) then - write(6,*) ' U12, U21 ', u12, u21 + write(luout,*) ' U12, U21 ', u12, u21 call errquit('bad u12', 0, UNKNOWN_ERR) endif end do @@ -584,13 +586,16 @@ c call ga_sync end do ! do set end do ! do iter + if(ga_nodeid().eq.0) write(luout,*) + W ' WARNING: Foster-Boys solver not converged' c 1000 continue c c Analyze localization of each mo c if (ga_nodeid() .eq. 0) then - write(6,*) + write(luout,*) + write(luout,*) ' Orbital Localization Analysis by atom' do ss = 1, nloc s = iloc(ss) call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) @@ -621,10 +626,10 @@ c end if end do end do - write(6,9002) s, (list(a), pop(a), a=1,nlist) + write(luout,9002) s, (list(a), pop(a), a=1,nlist) 9002 format(i5, 100(2x,i4,'(',f5.2,')')) end do - call util_flush(6) + call util_flush(luout) end if c call ga_sync diff --git a/src/ddscf/rohf_diis.F b/src/ddscf/rohf_diis.F index 41c54e0b23..3561d4395d 100644 --- a/src/ddscf/rohf_diis.F +++ b/src/ddscf/rohf_diis.F @@ -13,6 +13,7 @@ C $Id$ #include "util.fh" #include "cscf.fh" #include "cosmo.fh" +#include "stdio.fh" c c Solve the ROHF equations using DIIS c @@ -69,7 +70,7 @@ c c odbug=.false. if(odbug) then - write(6,*) 'in rohf_diis_solve ... with node id =', + write(luout,*) 'in rohf_diis_solve ... with node id =', $ ga_nodeid() endif c @@ -81,8 +82,8 @@ c Print info c nodezero = ga_nodeid().eq.0 if (nodezero.and. oprint_parm) then - write(6,1) gnorm_tol, maxiter, tol2e, mxdiisbas - write(6,111) + write(luout,1) gnorm_tol, maxiter, tol2e, mxdiisbas + write(luout,111) 1 format(//, $ 1x,'----------------------------------------------',/ $ 1x,' DIIS ROHF',//, @@ -92,7 +93,7 @@ c $ 1x,'DIIS subspace :',9x,i4,/) 111 format( $ 1x,'----------------------------------------------',/) - call util_flush(6) + call util_flush(luout) endif c c Allocate global arrays. @@ -174,21 +175,22 @@ c call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, $ g_tmp, g_tmp2, g_err ) call ga_maxelt( g_err, diis_emax ) + call ga_sync() c c Print energy c if(iter.eq.1) then if(cosmo_on.and.cosmo_phase.eq.1) then - if(nodezero) write(6,909) + if(nodezero) write(luout,909) else - if(nodezero) write(6,910) + if(nodezero) write(luout,910) endif endif 909 format(2x,' COSMO gas phase') 910 format(2x,' COSMO solvation phase') c if(nodezero) then - write(6,911) iter, ndiis, energy, gnorm, diis_emax + write(luout,911) iter, ndiis, energy, gnorm, diis_emax endif 911 format(5x,i5,i3,5x,f20.12,5x,2e10.2) c @@ -216,7 +218,7 @@ c c End SCF minimisation c 333 continue - if (nodezero) call util_flush(6) + if (nodezero) call util_flush(luout) c c *ALWAYS* return canonical MOs ... do not do aufbau c @@ -257,19 +259,19 @@ c egas =energy cosmo_phase = 2 if(odbug) then - write(6,*) 'gas_phase done, do sol-phase now ...' + write(luout,*) 'gas_phase done, do sol-phase now ...' endif call ga_sync() go to 1000 elseif(cosmo_on.and.cosmo_phase.eq.2) then esol =energy if(nodezero) then - write(6,*) ' COSMO solvation results' - write(6,*) ' -----------------------' - write(6,*) - write(6,912) egas - write(6,913) esol - write(6,914) (egas-esol),(egas-esol)*627.509451d+00 + write(luout,*) ' COSMO solvation results' + write(luout,*) ' -----------------------' + write(luout,*) + write(luout,912) egas + write(luout,913) esol + write(luout,914) (egas-esol),(egas-esol)*627.509451d+00 912 format(' gas phase energy = ',f20.10) 913 format(' sol phase energy = ',f20.10) 914 format(' (electrostatic) solvation energy = ',f20.10, @@ -293,7 +295,7 @@ c if (.not. ga_destroy(g_xorth)) call errquit $ ('rohf_diis_solve: ga_destroy xorth', 0, GA_ERR) c - if (nodezero) call util_flush(6) + if (nodezero) call util_flush(luout) call ga_sync() c rohf_diis_solve = converged @@ -444,24 +446,32 @@ c integer g_xorth c integer l_e, k_e, i + integer l_scr,k_scr double precision xx c if (.not.ma_push_get(MT_DBL, nbf, 'overlap', l_e, k_e )) $ call errquit('rohf_ao_orthonorm: cannot allocate over',0, - & MA_ERR) + & MA_ERR) + if (.not.ma_push_get(MT_DBL, nbf, 'scratch', l_scr, k_scr )) + $ call errquit('rohf_ao_orthonorm: cannot allocate over',0, + & MA_ERR) call util_diag_std( g_over, g_xorth, dbl_mb(k_e)) c 1/2 c X = U / s c ij ij j c do i=ga_nodeid()+1,nbf,ga_nnodes() - xx = 1.d0/sqrt(dbl_mb(k_e+i-1)) - call ga_dscal_patch( g_xorth, 1, nbf, i, i, xx ) + xx = 1.d0/sqrt(dbl_mb(k_e+i-1)) +c call ga_dscal_patch( g_xorth, 1, nbf, i, i, xx ) + call ga_get( g_xorth, 1, nbf, i, i, dbl_mb(k_scr), nbf ) + call dscal(nbf,xx,dbl_mb(k_scr),1) + call ga_put( g_xorth, 1, nbf, i, i, dbl_mb(k_scr), nbf ) enddo + call ga_sync() c c c - if (.not.ma_pop_stack(l_e)) + if (.not.ma_chop_stack(l_e)) $ call errquit('rohf_ao_orthonorm: cannot pop stack',0, & MA_ERR) return diff --git a/src/ddscf/rohf_fock.F b/src/ddscf/rohf_fock.F index 53ba3d38cb..13ce886e80 100644 --- a/src/ddscf/rohf_fock.F +++ b/src/ddscf/rohf_fock.F @@ -60,7 +60,7 @@ c integer g_cos1e dimension g_cos1e(3) double precision ecosmo - logical osome + logical do_x2c c logical odebug integer itype_wfn @@ -160,13 +160,16 @@ c endif call ga_dadd(1.d0,g_hcore,1.d0,g_zora_Kinetic(1),g_hcore) ! zora kinetic endif +c == X2C options == + if (rtdb_get(rtdb,'x2c:on',mt_log,1,do_x2c)) then + if(do_x2c) call + A errquit('X2C available only for DFT ',0,CAPMIS_ERR) + endif call int_1e_ga(basis, basis, g_hcore, 'potential', oskel) ! potential if (util_print('rohf_fock',print_debug)) call ga_print(g_hcore) c c cosmo charges, potential and energy contribution c - osome=.false. - osome=osome.and.ga_nodeid().eq.0 if(cosmo_on.and.cosmo_phase.eq.2) then cosmo_file = "cosmo.xyz" g_dens = ga_create_atom_blocked(geom,basis,'density matrix') diff --git a/src/ddscf/scf.F b/src/ddscf/scf.F index e8f92bd611..f57ffb43f2 100644 --- a/src/ddscf/scf.F +++ b/src/ddscf/scf.F @@ -14,6 +14,7 @@ C$Id$ #include "cscf.fh" #include "case.fh" #include "frozemb.fh" +#include "stdio.fh" c c ROHF module. c @@ -85,13 +86,14 @@ c c Print info c if (ga_nodeid().eq.0 .and. oprint) then - call util_print_centered(6, 'NWChem SCF Module', 40, .true.) - write(6,*) - write(6,*) + call util_print_centered(luout, 'NWChem SCF Module', 40, + $ .true.) + write(luout,*) + write(luout,*) if (title .ne. ' ') then - call util_print_centered(6, title, 40, .false.) - write(6,*) - write(6,*) + call util_print_centered(luout, title, 40, .false.) + write(luout,*) + write(luout,*) endif c if(.not. geom_systype_get(geom,itype)) @@ -102,7 +104,7 @@ c if (.not. geom_ncent(geom, natoms)) call errquit $ ('scf: geom_ncent failed', 0, GEOM_ERR) c - write(6,1) trans(1:inp_strlen(trans)), nbf + write(luout,1) trans(1:inp_strlen(trans)), nbf 1 format(/ $ ' ao basis = "',a,'"'/ $ ' functions = ', i5) @@ -111,23 +113,23 @@ c if (.not. bas_name(riscf_basis, name, ri_trans)) $ call errquit('scf: bas_name?', 0, & BASIS_ERR) - write(6,11) ri_trans(1:inp_strlen(ri_trans)), nff + write(luout,11) ri_trans(1:inp_strlen(ri_trans)), nff 11 format( $ ' ri basis = "',a,'"'/ $ ' ri functions = ', i5) endif - write(6,12) natoms + write(luout,12) natoms 12 format(' atoms = ', i5) if (scftype .eq. 'UHF') then - write(6,121) nalpha, nbeta + write(luout,121) nalpha, nbeta 121 format(' alpha electrons = ', i5/ $ ' beta electrons = ', i5) else - write(6,122) nclosed, nopen + write(luout,122) nclosed, nopen 122 format(' closed shells = ', i5/ $ ' open shells = ', i5) endif - write(6,123) + write(luout,123) $ charge, scftype, $ movecs_in(1:inp_strlen(movecs_in)), $ movecs_out(1:inp_strlen(movecs_out)), oskel, oadapt @@ -138,14 +140,14 @@ c $ ' output vectors = ', a/ $ ' use symmetry = ', l1/ $ ' symmetry adapt = ', l1) - if (olock) write(6,124) olock + if (olock) write(luout,124) olock 124 format(' lock orbitals = ', l1) if (util_print('basis summary', print_default)) then if (.not.bas_summary_print(basis)) & call errquit('scf: basis summary print failed',911, & BASIS_ERR) else - write(6,*) + write(luout,*) endif if (oadapt .and. util_print('char table', print_high)) then call sym_print_char_table(geom) @@ -153,7 +155,7 @@ c if (oadapt .and. util_print('basis sym', print_default)) then call sym_bas_irreps(basis, .true., nbf_per_ir) endif - call util_flush(6) + call util_flush(luout) endif c c Print out other info as requested by user @@ -162,17 +164,17 @@ c if (util_print('geometry',print_high)) then if (.not. geom_print(geom)) $ call errquit('scf: geom_print', 0, GEOM_ERR) - write(6,*) + write(luout,*) endif if (util_print('symmetry', print_debug)) then call sym_print_all(geom, .true., .true., .true., $ .true., .true.) - write(6,*) + write(luout,*) endif if (util_print('basis', print_high)) then if (.not. bas_print(basis)) $ call errquit('scf: bas_print', 0, BASIS_ERR) - write(6,*) + write(luout,*) endif if (util_print('basis labels',print_high) .and. $ ga_nodeid().eq.0) then @@ -181,9 +183,9 @@ c if (util_print('geombas', print_debug)) then if (.not. gbs_map_print(basis)) $ call errquit('scf:gmp', 0, BASIS_ERR) - write(6,*) + write(luout,*) endif - call util_flush(6) + call util_flush(luout) endif c c Get and check the Coulomb Attenuation Method (CAM) parameters @@ -208,10 +210,10 @@ c $ call errquit('scf: failed getting converged energy',0, & RTDB_ERR) if (ga_nodeid().eq.0 .and. oprint) then - write(6,1101) energy + write(luout,1101) energy 1101 format(/' The SCF is already converged '//, $ ' Total SCF energy =', f20.12/) - call util_flush(6) + call util_flush(luout) endif goto 3131 endif @@ -225,14 +227,14 @@ c & UNKNOWN_ERR) if (ga_nodeid().eq.0 .and. oprint) then if (nriscf.eq.1) then - call util_print_centered(6, 'RI hessian', 40, .true.) + call util_print_centered(luout, 'RI hessian', 40, .true.) else if (nriscf.eq.2) then - call util_print_centered(6, 'RISCF', 40, .true.) + call util_print_centered(luout, 'RISCF', 40, .true.) else if (nriscf.eq.3) then - call util_print_centered(6, 'preconverge with RISCF', 40, - $ .true.) + call util_print_centered(luout, 'preconverge with RISCF', + $ 40, .true.) endif - write(6,*) + write(luout,*) endif endif c @@ -248,7 +250,7 @@ c c c Form intial guess vectors c - if (ga_nodeid().eq.0 .and. oprint) write(6,711) util_wallsec() + if (ga_nodeid().eq.0 .and. oprint) write(luout,711) util_wallsec() 711 format(/' Forming initial guess at ',f9.1,'s'/) c call scf_vectors_guess(rtdb) c @@ -266,7 +268,7 @@ c Here branch to the appropriate wavefunction type ... returns c true if happily converged, false otherwise (e.g., if restart c is needed or problems encountered). c - if (ga_nodeid().eq.0 .and. oprint) write(6,712) util_wallsec() + if (ga_nodeid().eq.0 .and. oprint) write(luout,712) util_wallsec() 712 format(/' Starting SCF solution at ',f9.1,'s'/) c c frozen embedding @@ -289,9 +291,9 @@ c reconverge with exact energy/gradient if requested c if (nriscf.eq.3) then if (ga_nodeid().eq.0 .and. oprint) then - call util_print_centered(6, + call util_print_centered(luout, $ 'switching to exact energy/gradient', 40, .true.) - write(6,*) + write(luout,*) endif nriscf = 1 if (scftype .eq. 'UHF') then diff --git a/src/ddscf/uhf.F b/src/ddscf/uhf.F index eb6c64c78a..d29da31420 100644 --- a/src/ddscf/uhf.F +++ b/src/ddscf/uhf.F @@ -12,6 +12,7 @@ C$Id$ #include "cscf.fh" #include "geom.fh" #include "bas.fh" +#include "stdio.fh" c c Compute UHF wavefunction . c @@ -80,16 +81,16 @@ c c if (ga_nodeid().eq.0 .and. (oprint .or. .not.converged)) then if (.not. converged) then - write(6,*) - call util_print_centered(6, + write(luout,*) + call util_print_centered(luout, $ 'Calculation failed to converge', 20, .true.) - write(6,*) + write(luout,*) end if - write(6,2) scftype, energy, eone, etwo, enrep + write(luout,2) scftype, energy, eone, etwo, enrep if (abs(ecosmo).gt.0.0d0) then - write(6,3) ecosmo + write(luout,3) ecosmo endif - write(6,4) sz, sz*(sz+1), s2, uhf_time + write(luout,4) sz, sz*(sz+1), s2, uhf_time 2 format(// $ ' Final ',a4,' results '/ $ ' ------------------ '// @@ -104,7 +105,7 @@ c $ ' Sz(Sz+1) =', f12.4/ $ ' S^2 =', f12.4// $ ' Time for solution =', f9.1,'s'//) - call util_flush(6) + call util_flush(luout) call ecce_print1('total energy', mt_dbl, energy, 1) call ecce_print1('one-electron energy', mt_dbl, eone, 1) call ecce_print1('two-electron energy', mt_dbl, etwo, 1) @@ -134,14 +135,14 @@ C endif if (ga_nodeid() .eq. 0) then if (util_print('final evals', print_default)) then - call util_print_centered(6,'Final alpha eigenvalues', + call util_print_centered(luout,'Final alpha eigenvalues', $ 20,.true.) call output(dbl_mb(k_eval), 1, nprint, 1, 1, nmo, 1, 1) - write(6,*) - call util_print_centered(6,'Final beta eigenvalues', + write(luout,*) + call util_print_centered(luout,'Final beta eigenvalues', $ 20,.true.) call output(dbl_mb(k_eval+nbf), 1, nprint, 1, 1, nmo, 1, 1) - call util_flush(6) + call util_flush(luout) end if endif if (util_print('final vectors analysis', print_default)) then @@ -164,10 +165,10 @@ C endif if (ga_nodeid() .eq. 0) then if (util_print('final vectors', print_debug)) then - write(6,*) - call util_print_centered(6,'Final MO vectors',40,.true.) - write(6,*) - call util_flush(6) + write(luout,*) + call util_print_centered(luout,'Final MO vectors',40,.true.) + write(luout,*) + call util_flush(luout) end if end if if (util_print('final vectors', print_debug)) then @@ -240,6 +241,7 @@ C $Id$ #include "cscfps.fh" #include "util.fh" #include "cscf.fh" +#include "stdio.fh" c c Solve the UHF equations using a hybrid NR/PCG method c @@ -282,7 +284,7 @@ c C external uhf_hessv, uhf_hessv_precond c - if (ga_nodeid().eq.0) call util_flush(6) + if (ga_nodeid().eq.0) call util_flush(luout) c c Allocate global arrays. Gradient, search direction c and work space for the PCG routine. @@ -309,9 +311,9 @@ c tlastwrite = util_wallsec() c if (ga_nodeid().eq.0.and. oprint_parm) then - write(6,1) gnorm_tol, maxiter, tol2e - if (ouser_changed_conv) write(6,11) shifts, nr_gswitch - write(6,111) + write(luout,1) gnorm_tol, maxiter, tol2e + if (ouser_changed_conv) write(luout,11) shifts, nr_gswitch + write(luout,111) 1 format(//, $ 1x,'----------------------------------------------',/ $ 1x,' Quadratically convergent UHF',//, @@ -328,7 +330,7 @@ c $ 1x,'NR enabled at maxg :',9x,f10.3) 111 format( $ 1x,'----------------------------------------------',/) - call util_flush(6) + call util_flush(luout) end if c ododiag = .true. @@ -388,11 +390,11 @@ c go back to top of loop c if (oprint_vecs) then if (ga_nodeid() .eq. 0) then - write(6,*) - call util_print_centered(6, + write(luout,*) + call util_print_centered(luout, $ 'Intermediate MO vectors',40,.true.) - write(6,*) - call util_flush(6) + write(luout,*) + call util_flush(luout) end if call ga_print(g_movecs) call ga_print(g_movecs(2)) @@ -413,7 +415,7 @@ c c c End SCF minimisation c - if (ga_nodeid().eq.0) call util_flush(6) + if (ga_nodeid().eq.0) call util_flush(luout) c if (.not.noscf) then ! bypass for noscf c @@ -442,7 +444,7 @@ c if (.not. ga_destroy(g_work)) call errquit $ ('uhf_nr_solve: ga_destroy work', 0, GA_ERR) c - if (ga_nodeid().eq.0) call util_flush(6) + if (ga_nodeid().eq.0) call util_flush(luout) call ga_sync() c uhf_nr_solve = converged @@ -697,6 +699,7 @@ cc AJL/Begin/SPIN ECPs external bas_get_ecp_handle logical ecp_get_high_chan external ecp_get_high_chan + logical do_x2c cc AJL/End c c ... jochen 05/20: added an option to print contributions to @@ -800,10 +803,10 @@ c call ga_maxelt(g_b_coul, errmaxb) if (max(errmaxa,errmaxb).gt.1d-4) then if (ga_nodeid().eq.0) then - write(6,77) errmaxa,errmaxb + write(luout,77) errmaxa,errmaxb 77 format(' Warning: spatial symmetry breaking in UHF: ', $ 1p,2d9.2) - call util_flush(6) + call util_flush(luout) endif endif c @@ -937,9 +940,9 @@ c Coulomb, alpha spin MOs dbl_mb(k_eps(1)+imo-1) = dbl_mb(k_eps(1)+imo-1) & + dbl_mb(k_diag+imo-1) end do - if (master) write(6,*) 'V(C) alfa MOs' + if (master) write(luout,*) 'V(C) alfa MOs' do imo=1,nbf - if (master) write (6,*) imo, dbl_mb(k_eps(1)+imo-1) + if (master) write (luout,*) imo, dbl_mb(k_eps(1)+imo-1) end do c c Coulomb, beta spin MOs @@ -960,9 +963,9 @@ c Coulomb, beta spin MOs dbl_mb(k_eps(2)+imo-1) = dbl_mb(k_eps(2)+imo-1) & + dbl_mb(k_diag+imo-1) end do - if (master) write(6,*) 'V(C) beta MOs' + if (master) write(luout,*) 'V(C) beta MOs' do imo=1,nbf - if (master) write (6,*) imo, dbl_mb(k_eps(2)+imo-1) + if (master) write (luout,*) imo, dbl_mb(k_eps(2)+imo-1) end do c c XC, alfa spin MOs @@ -971,9 +974,9 @@ c XC, alfa spin MOs call two_index_transf(g_a_exch, g_vecs(1), g_vecs(1), & g_tmp(1), g_tmp(2)) call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag)) - if (master) write(6,*) 'V(XC) alfa MOs' + if (master) write(luout,*) 'V(XC) alfa MOs' do imo=1,nbf - if (master) write (6,*) imo, -dbl_mb(k_diag+imo-1) + if (master) write (luout,*) imo, -dbl_mb(k_diag+imo-1) end do do imo = 1,nbf dbl_mb(k_eps(1)+imo-1) = dbl_mb(k_eps(1)+imo-1) @@ -986,9 +989,9 @@ c XC, beta spin MOs call two_index_transf(g_b_exch, g_vecs(2), g_vecs(2), & g_tmp(1), g_tmp(2)) call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag)) - if (master) write(6,*) 'V(XC) beta MOs' + if (master) write(luout,*) 'V(XC) beta MOs' do imo=1,nbf - if (master) write (6,*) imo, -dbl_mb(k_diag+imo-1) + if (master) write (luout,*) imo, -dbl_mb(k_diag+imo-1) end do do imo = 1,nbf dbl_mb(k_eps(2)+imo-1) = dbl_mb(k_eps(2)+imo-1) @@ -997,9 +1000,9 @@ c XC, beta spin MOs end if ! epsana c if (odebug .and. ga_nodeid().eq.0) then - write(6,*) ' coulomb energies', e_a_coul, e_b_coul - write(6,*) ' exchang energies', e_a_exch, e_b_exch - call util_flush(6) + write(luout,*) ' coulomb energies', e_a_coul, e_b_coul + write(luout,*) ' exchang energies', e_a_exch, e_b_exch + call util_flush(luout) endif if (odebug) then call ga_print(g_a_coul) @@ -1054,6 +1057,11 @@ c endif call ga_dadd(1.d0,g_a_hcore,1.d0,g_zora_Kinetic(1),g_a_hcore) ! zora kinetic endif +c == X2C options == + if (rtdb_get(rtdb,'x2c:on',mt_log,1,do_x2c)) then + if(do_x2c) call + A errquit('X2C available only for DFT ',0,CAPMIS_ERR) + endif if (epsana) then c MO energy analysis: print T contribs, but do not yet @@ -1065,9 +1073,9 @@ c T, alfa spin MOs call two_index_transf(g_a_hcore, g_vecs(1), g_vecs(1), & g_tmp(1), g_tmp(2)) call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag)) - if (master) write(6,*) 'T alfa MOs' + if (master) write(luout,*) 'T alfa MOs' do imo=1,nbf - if (master) write (6,*) imo, dbl_mb(k_diag+imo-1) + if (master) write (luout,*) imo, dbl_mb(k_diag+imo-1) end do c T, beta spin MOs call ga_zero(g_tmp(1)) @@ -1075,9 +1083,9 @@ c T, beta spin MOs call two_index_transf(g_a_hcore, g_vecs(2), g_vecs(2), & g_tmp(1), g_tmp(2)) call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag)) - if (master) write(6,*) 'T beta MOs' + if (master) write(luout,*) 'T beta MOs' do imo=1,nbf - if (master) write (6,*) imo, dbl_mb(k_diag+imo-1) + if (master) write (luout,*) imo, dbl_mb(k_diag+imo-1) end do end if ! epsana cc If spin polarised ECP, split g_hcore @@ -1103,9 +1111,9 @@ c alfa spin MOs call two_index_transf(g_a_hcore, g_vecs(1), g_vecs(1), & g_tmp(1), g_tmp(2)) call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag)) - if (master) write(6,*) 'T+V(nuc) alfa MOs' + if (master) write(luout,*) 'T+V(nuc) alfa MOs' do imo=1,nbf - if (master) write (6,*) imo, dbl_mb(k_diag+imo-1) + if (master) write (luout,*) imo, dbl_mb(k_diag+imo-1) dbl_mb(k_eps(1)+imo-1) = dbl_mb(k_eps(1)+imo-1) & + dbl_mb(k_diag+imo-1) end do @@ -1116,16 +1124,16 @@ c beta spin MOs call two_index_transf(g_b_hcore, g_vecs(2), g_vecs(2), & g_tmp(1), g_tmp(2)) call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag)) - if (master) write(6,*) 'T+V(nuc) beta MOs' + if (master) write(luout,*) 'T+V(nuc) beta MOs' do imo=1,nbf - if (master) write (6,*) imo, dbl_mb(k_diag+imo-1) + if (master) write (luout,*) imo, dbl_mb(k_diag+imo-1) dbl_mb(k_eps(2)+imo-1) = dbl_mb(k_eps(2)+imo-1) & + dbl_mb(k_diag+imo-1) end do - if (master) write (6,'(//1x,a)') + if (master) write (luout,'(//1x,a)') & 'spin MO energies with T + V(nuc) + V(C) + V(XC)' do imo = 1,nbf - if (master) write (6,*) imo, + if (master) write (luout,*) imo, & dbl_mb(k_eps(1)+imo-1) , dbl_mb(k_eps(2)+imo-1) end do end if ! epsana @@ -1139,7 +1147,7 @@ c check if we are doing dft (e.g. cphf case) & INPUT_ERR) if (theory.eq.'hyb') theory = 'dft' if(theory.ne.'dft') then - if(master) write(6,*) ' UHF theory ',theory + if(master) write(luout,*) ' UHF theory ',theory call errquit('uhf_energy not compatible with COSMO',0, C CAPMIS_ERR) endif @@ -1237,10 +1245,10 @@ c ... jochen: full MO energies, with all additional contributions call ga_get_diagonal(cuhf_g_falpha,dbl_mb(k_eps(1))) call ga_get_diagonal(cuhf_g_fbeta,dbl_mb(k_eps(2))) - if (master) write (6,'(//1x,a)') + if (master) write (luout,'(//1x,a)') & 'spin MO energies with all contributions (COSMO, etc.)' do imo = 1,nbf - if (master) write (6,*) imo, + if (master) write (luout,*) imo, & dbl_mb(k_eps(1)+imo-1) , dbl_mb(k_eps(2)+imo-1) end do @@ -1257,7 +1265,7 @@ c shorter variable names na = nalpha nb = nbeta - if (master) write(6,'(/1x,a/)') + if (master) write(luout,'(/1x,a/)') & 'Some ERIs, Mulliken notation [1 1* | 2 2*]' c ------------------------------------------------------ @@ -1282,13 +1290,13 @@ c Fock 2e matrix from alfa HOMO-1 density call ga_get(f(2), na-1, na-1, na-1, na-1, rtemp,1) 1001 format(1x,"[",i3,"a,",i3,"a |",i3,"a,",i3,"a]=",f15.8) - if (master) write(6,1001) na-1,na-1,na-1,na-1,rtemp + if (master) write(luout,1001) na-1,na-1,na-1,na-1,rtemp call ga_get(f(2), na, na, na, na, rtemp,1) - if (master) write(6,1001) na-1,na-1,na,na,rtemp + if (master) write(luout,1001) na-1,na-1,na,na,rtemp call ga_get(f(2), na+1, na+1, na+1, na+1, rtemp,1) - if (master) write(6,1001) na-1,na-1,na+1,na+1,rtemp + if (master) write(luout,1001) na-1,na-1,na+1,na+1,rtemp call two_index_transf(f(1), g_vecs(2), g_vecs(2), $ d(2), f(2)) @@ -1296,10 +1304,10 @@ c Fock 2e matrix from alfa HOMO-1 density call ga_sync() call ga_get(f(2), nb, nb, nb, nb, rtemp,1) - if (master) write(6,1001) na-1,na-1,nb,nb,rtemp + if (master) write(luout,1001) na-1,na-1,nb,nb,rtemp call ga_get(f(2), nb+1, nb+1, nb+1, nb+1, rtemp,1) - if (master) write(6,1001) na-1,na-1,nb+1,nb+1,rtemp + if (master) write(luout,1001) na-1,na-1,nb+1,nb+1,rtemp c ------------------------------------------------------ c Fock 2e matrix from alfa HOMO density @@ -1322,13 +1330,13 @@ c Fock 2e matrix from alfa HOMO density call ga_sync() call ga_get(f(2), na-1, na-1, na-1, na-1, rtemp,1) - if (master) write(6,1001) na,na,na-1,na-1,rtemp + if (master) write(luout,1001) na,na,na-1,na-1,rtemp call ga_get(f(2), na, na, na, na, rtemp,1) - if (master) write(6,1001) na,na,na,na,rtemp + if (master) write(luout,1001) na,na,na,na,rtemp call ga_get(f(2), na+1, na+1, na+1, na+1, rtemp,1) - if (master) write(6,1001) na,na,na+1,na+1,rtemp + if (master) write(luout,1001) na,na,na+1,na+1,rtemp call two_index_transf(f(1), g_vecs(2), g_vecs(2), $ d(2), f(2)) @@ -1336,10 +1344,10 @@ c Fock 2e matrix from alfa HOMO density call ga_sync() call ga_get(f(2), nb, nb, nb, nb, rtemp,1) - if (master) write(6,1001) na,na,nb,nb,rtemp + if (master) write(luout,1001) na,na,nb,nb,rtemp call ga_get(f(2), nb+1, nb+1, nb+1, nb+1, rtemp,1) - if (master) write(6,1001) na,na,nb+1,nb+1,rtemp + if (master) write(luout,1001) na,na,nb+1,nb+1,rtemp c ------------------------------------------------------ @@ -1363,13 +1371,13 @@ c Fock 2e matrix from alfa LUMO density call ga_sync() call ga_get(f(2), na-1, na-1, na-1, na-1, rtemp,1) - if (master) write(6,1001) na+1,na+1,na-1,na-1,rtemp + if (master) write(luout,1001) na+1,na+1,na-1,na-1,rtemp call ga_get(f(2), na, na, na, na, rtemp,1) - if (master) write(6,1001) na+1,na+1,na,na,rtemp + if (master) write(luout,1001) na+1,na+1,na,na,rtemp call ga_get(f(2), na+1, na+1, na+1, na+1, rtemp,1) - if (master) write(6,1001) na+1,na+1,na+1,na+1,rtemp + if (master) write(luout,1001) na+1,na+1,na+1,na+1,rtemp call two_index_transf(f(1), g_vecs(2), g_vecs(2), $ d(2), f(2)) @@ -1377,10 +1385,10 @@ c Fock 2e matrix from alfa LUMO density call ga_sync() call ga_get(f(2), nb, nb, nb, nb, rtemp,1) - if (master) write(6,1001) na+1,na+1,nb,nb,rtemp + if (master) write(luout,1001) na+1,na+1,nb,nb,rtemp call ga_get(f(2), nb+1, nb+1, nb+1, nb+1, rtemp,1) - if (master) write(6,1001) na+1,na+1,nb+1,nb+1,rtemp + if (master) write(luout,1001) na+1,na+1,nb+1,nb+1,rtemp c ------------------------------------------------------ @@ -1410,11 +1418,11 @@ c Fock 2e matrix from SYMMETRIZED alfa HOMO-HOMO-1 product rtemp = zero call ga_get(f(2), na-1, na-1, na, na, rtemp,1) - if (master) write(6,1001) na,na-1,na,na-1,rtemp + if (master) write(luout,1001) na,na-1,na,na-1,rtemp rtemp = zero call ga_get(f(2), na, na, na-1, na-1, rtemp,1) - if (master) write(6,1001) na-1,na,na-1,na,rtemp + if (master) write(luout,1001) na-1,na,na-1,na,rtemp c ------------------------------------------------------ @@ -1442,11 +1450,11 @@ c Fock 2e matrix from SYMMETRIZED alfa LUMO-HOMO-1 product rtemp = zero call ga_get(f(2), na-1, na-1, na+1, na+1, rtemp,1) - if (master) write(6,1001) na+1,na-1,na+1,na-1,rtemp + if (master) write(luout,1001) na+1,na-1,na+1,na-1,rtemp rtemp = zero call ga_get(f(2), na+1, na+1, na-1, na-1, rtemp,1) - if (master) write(6,1001) na-1,na+1,na-1,na+1,rtemp + if (master) write(luout,1001) na-1,na+1,na-1,na+1,rtemp c ------------------------------------------------------ c Fock 2e matrix from SYMMETRIZED alfa LUMO-HOMO product @@ -1475,11 +1483,11 @@ c Fock 2e matrix from SYMMETRIZED alfa LUMO-HOMO product rtemp = zero call ga_get(f(2), na, na, na+1, na+1, rtemp,1) - if (master) write(6,1001) na+1,na,na+1,na,rtemp + if (master) write(luout,1001) na+1,na,na+1,na,rtemp rtemp = zero call ga_get(f(2), na+1, na+1, na, na, rtemp,1) - if (master) write(6,1001) na,na+1,na,na+1,rtemp + if (master) write(luout,1001) na,na+1,na,na+1,rtemp c ------------------------------------------------------ @@ -1509,11 +1517,11 @@ c Fock 2e matrix from SYMMETRIZED beta LUMO-HOMO product rtemp = zero call ga_get(f(2), nb, nb, nb+1, nb+1, rtemp,1) - if (master) write(6,1001) nb+1,nb,nb+1,nb,rtemp + if (master) write(luout,1001) nb+1,nb,nb+1,nb,rtemp rtemp = zero call ga_get(f(2), nb+1, nb+1, nb, nb, rtemp,1) - if (master) write(6,1001) nb,nb+1,nb,nb+1,rtemp + if (master) write(luout,1001) nb,nb+1,nb,nb+1,rtemp c ------------------------------------------------------ @@ -1613,7 +1621,7 @@ c DIM energy term end if c if (odebug .and. ga_nodeid().eq.0) then - write(6,*) ' eone, etwo, enrep, energy ', + write(luout,*) ' eone, etwo, enrep, energy ', $ eone, etwo, enrep, energy endif c @@ -1660,6 +1668,7 @@ c #include "util.fh" #include "mafdecls.fh" #include "rtdb.fh" +#include "stdio.fh" integer rtdb integer g_grad integer g_work @@ -1732,10 +1741,10 @@ c if (lshift .lt. min_shift) then lshift = min_shift + 2.0d0 if (ga_nodeid().eq.0 .and. oprint_conv) then - write(6,3131) lshift + write(luout,3131) lshift 3131 format(' Setting level-shift to ', f6.2, $ ' to force positive preconditioner') - call util_flush(6) + call util_flush(luout) end if end if c @@ -1766,9 +1775,9 @@ c odisable_nr = .true. maxiter = maxiter + 10 if (ga_nodeid() .eq. 0 .and. oprint_conv) then - write(6,22) maxiter + write(luout,22) maxiter 22 format(/' Disabled NR: increased maxiter to ',i3/) - call util_flush(6) + call util_flush(luout) endif goto 30 else @@ -1780,9 +1789,9 @@ c endif endif if (ga_nodeid() .eq. 0 .and. oprint_conv) then - write(6,2) lshift + write(luout,2) lshift 2 format(' Increased level shift to ', f8.2) - call util_flush(6) + call util_flush(luout) endif goto 20 endif @@ -1945,6 +1954,7 @@ C$Id$ #include "cscfps.fh" #include "cscf.fh" #include "cuhf.fh" +#include "stdio.fh" logical oaufbau logical oprint c @@ -2038,18 +2048,18 @@ c end do c if (oprint .and. ga_nodeid().eq.0) then - write(6,*) - write(6,*) - call util_print_centered(6, 'Alpha-spin eigenvalues', + write(luout,*) + write(luout,*) + call util_print_centered(luout, 'Alpha-spin eigenvalues', $ 20, .true.) call output(dbl_mb(k_eval), 1, min(nalpha+5,nmo), $ 1, 1, nmo, 1, 1) - write(6,*) - call util_print_centered(6, 'Beta-spin eigenvalues', + write(luout,*) + call util_print_centered(luout, 'Beta-spin eigenvalues', $ 20, .true.) call output(dbl_mb(k_eval+nbf), 1, min(nalpha+5,nmo), $ 1, 1, nmo, 1, 1) - call util_flush(6) + call util_flush(luout) end if c if (.not. ga_destroy(g_u)) @@ -2124,6 +2134,7 @@ c #include "rtdb.fh" #include "mafdecls.fh" #include "bas.fh" +#include "stdio.fh" integer rtdb c c Analyze the UHF wavefunction. Optionally print the mulliken @@ -2178,31 +2189,31 @@ c c if (oprintmulliken) then if (ga_nodeid() .eq. 0) then - write(6,*) - call util_print_centered(6, + write(luout,*) + call util_print_centered(luout, $ 'Mulliken analysis of the total density', 20,.true.) endif call mull_pop(geom, basis, g_dens, g_over, 'total') c if (ga_nodeid() .eq. 0) then - write(6,*) - call util_print_centered(6, + write(luout,*) + call util_print_centered(luout, $ 'Mulliken analysis of the alpha density', 20,.true.) endif call mull_pop(geom, basis, g_adens, g_over, 'alpha') c if (nbeta .gt. 0) then if (ga_nodeid() .eq. 0) then - write(6,*) - call util_print_centered(6, + write(luout,*) + call util_print_centered(luout, $ 'Mulliken analysis of the beta density', $ 20,.true.) endif call mull_pop(geom, basis, g_bdens, g_over, 'beta') c if (ga_nodeid() .eq. 0) then - write(6,*) - call util_print_centered(6, + write(luout,*) + call util_print_centered(luout, $ 'Mulliken analysis of the spin density', $ 20,.true.) endif @@ -2235,14 +2246,14 @@ c enddo c if (oprintmultipole .and. ga_nodeid().eq.0) then - write(6,*) - call util_print_centered(6, + write(luout,*) + call util_print_centered(luout, $ 'Multipole analysis of the density wrt the origin', $ 30, .true.) - write(6,*) - write(6,*) ' L x y z total alpha', + write(luout,*) + write(luout,*) ' L x y z total alpha', $ ' beta nuclear' - write(6,*) ' - - - - ----- -----', + write(luout,*) ' - - - - ----- -----', $ ' ---- -------' ind = 0 do ltotal = 0, lmax @@ -2250,13 +2261,13 @@ c do l = ltotal-k, 0, -1 m = ltotal - k - l ind = ind + 1 - write(6,12) ltotal, k, l, m, totalmoments(ind), + write(luout,12) ltotal, k, l, m, totalmoments(ind), $ alphamoments(ind), betamoments(ind), $ nuclmoments(ind) 12 format(4x,i2,2x,3i2,4f14.6) enddo enddo - write(6,*) + write(luout,*) enddo endif c diff --git a/src/ddscf/vectors.F b/src/ddscf/vectors.F index 037a6fc5f3..81e76aeabf 100644 --- a/src/ddscf/vectors.F +++ b/src/ddscf/vectors.F @@ -55,7 +55,7 @@ c read(unitno, err=1001, end=2001) nsets read(unitno, err=1001, end=2001) nbf if (nsets .gt. ldnmo) then - write(6,*) ' movecs_read_header: ldnmo too small ', + write(luout,*) ' movecs_read_header: ldnmo too small ', $ nsets, ldnmo close(unitno, err=1002) goto 10 @@ -80,28 +80,28 @@ c c return c - 1000 write(6,*) ' movecs_read_header: failed to open ', + 1000 write(luout,*) ' movecs_read_header: failed to open ', $ filename(1:inp_strlen(filename)), A ' IERR = ', ioserr call util_flush(luout) ok = 0 goto 10 c - 1001 write(6,*) ' movecs_read_header: failing reading from ', + 1001 write(luout,*) ' movecs_read_header: failing reading from ', $ filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 close(unitno, err=1002) goto 10 c - 2001 write(6,*) ' movecs_read_header:eof: failing reading from ' + 2001 write(luout,*) ' movecs_read_header:eof: failing reading from ' & , filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 close(unitno, err=1002) goto 10 c - 1002 write(6,*) ' movecs_read_header: failed to close', + 1002 write(luout,*) ' movecs_read_header: failed to close', $ filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 @@ -199,27 +199,27 @@ c movecs_read = ok .eq. 1 if (ga_nodeid() .eq. 0 .and. movecs_read .and. $ util_print('vectors i/o', print_high)) then - write(6,22) filename(1:inp_strlen(filename)) + write(luout,22) filename(1:inp_strlen(filename)) 22 format(/' Read molecular orbitals from ',a/) call util_flush(luout) endif if (oscfps) call pstat_off(ps_vecio) return c - 1000 write(6,*) ' movecs_read: failed to open ', + 1000 write(luout,*) ' movecs_read: failed to open ', $ filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 goto 10 c - 1001 write(6,*) ' movecs_read: failing reading from ', + 1001 write(luout,*) ' movecs_read: failing reading from ', $ filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 close(unitno,err=1002) goto 10 c - 1002 write(6,*) ' movecs_read: failed to close', + 1002 write(luout,*) ' movecs_read: failed to close', $ filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 @@ -409,7 +409,7 @@ c get nuclear repulsion energy c if (ga_nodeid() .eq. 0) then if (nsets .gt. 2) then - write(6,*) ' movecs_write: nsets > 2 ', nsets + write(luout,*) ' movecs_write: nsets > 2 ', nsets goto 10 endif open(unitno, status='unknown', form='unformatted', @@ -470,7 +470,7 @@ c movecs_write = ok .eq. 1 if (ga_nodeid() .eq. 0 .and. $ util_print('vectors i/o', print_high)) then - write(6,22) filename(1:inp_strlen(filename)) + write(luout,22) filename(1:inp_strlen(filename)) 22 format(/' Wrote molecular orbitals to ',a/) call util_flush(luout) endif @@ -478,20 +478,20 @@ c if (oscfps) call pstat_off(ps_vecio) return c - 1000 write(6,*) ' movecs_write: failed to open ', + 1000 write(luout,*) ' movecs_write: failed to open ', $ filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 goto 10 c - 1001 write(6,*) ' movecs_write: failing writing to ', + 1001 write(luout,*) ' movecs_write: failing writing to ', $ filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 close(unitno,err=1002) goto 10 c - 1002 write(6,*) ' movecs_write: failed to close', + 1002 write(luout,*) ' movecs_write: failed to close', $ filename(1:inp_strlen(filename)) call util_flush(luout) ok = 0 @@ -574,7 +574,7 @@ c call ga_sync() call ga_inquire(g_vecs, type, dim1, dim2) if (ga_nodeid() .eq. 0) then - if (oprint) write(6,*) + if (oprint) write(luout,*) if (.not. ma_push_get(mt_dbl, dim1, 'swap', l_veci, k_veci)) $ call errquit('movecs_swap: no scratch space', dim1, & MA_ERR) @@ -584,7 +584,7 @@ c do pair = 1, nelem, 2 i = int_mb(index+pair-1) j = int_mb(index+pair ) - if (oprint) write(6,1) text(1:inp_strlen(text)), i, j + if (oprint) write(luout,1) text(1:inp_strlen(text)), i, j 1 format(' Swapping ',a,' orbitals ', 2i5) if (i.lt.0 .or. i.gt.dim2) call errquit $ ('movecs_swap: invalid vector ', i, INPUT_ERR) @@ -1064,13 +1064,13 @@ c endif goto 10 c - 1000 write(6,*) ' file_read_ga_info: failed to open ', + 1000 write(luout,*) ' file_read_ga_info: failed to open ', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 goto 10 c - 1001 write(6,*) ' file_read_ga_info: failing reading from ', + 1001 write(luout,*) ' file_read_ga_info: failing reading from ', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 @@ -1086,7 +1086,7 @@ c endif goto 10 c - 1002 write(6,*) ' file_read_ga_info: failed to close', + 1002 write(luout,*) ' file_read_ga_info: failed to close', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 @@ -1213,19 +1213,19 @@ c file_write_ga_patch = ok .eq. 1 if (ga_nodeid() .eq. 0 .and. $ util_print('vectors i/o', print_high)) then - write(6,22) gtitle(1:len1), fname(1:inp_strlen(fname)) + write(luout,22) gtitle(1:len1), fname(1:inp_strlen(fname)) 22 format(/' Wrote ',a,' to ',a/) call util_flush(luout) endif return c - 1000 write(6,*) ' file_write_ga: failed to open ', + 1000 write(luout,*) ' file_write_ga: failed to open ', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 goto 10 c - 1001 write(6,*) ' file_write_ga: failing writing to ', + 1001 write(luout,*) ' file_write_ga: failing writing to ', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 @@ -1241,7 +1241,7 @@ c endif goto 10 c - 1002 write(6,*) ' file_write_ga: failed to close', + 1002 write(luout,*) ' file_write_ga: failed to close', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 @@ -1360,19 +1360,19 @@ c file_read_ga_patch = ok .eq. 1 if (ga_nodeid() .eq. 0 .and. $ util_print('vectors i/o', print_high)) then - write(6,22) gtitle(1:len1), fname(1:inp_strlen(fname)) + write(luout,22) gtitle(1:len1), fname(1:inp_strlen(fname)) 22 format(/' Read ',a,' from ',a/) call util_flush(luout) endif return c - 1000 write(6,*) ' file_read_ga: failed to open ', + 1000 write(luout,*) ' file_read_ga: failed to open ', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 goto 10 c - 1001 write(6,*) ' file_read_ga: failing reading from ', + 1001 write(luout,*) ' file_read_ga: failing reading from ', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 @@ -1388,13 +1388,13 @@ c endif goto 10 c - 1002 write(6,*) ' file_read_ga: failed to close', + 1002 write(luout,*) ' file_read_ga: failed to close', $ fname(1:inp_strlen(fname)) call util_flush(luout) ok = 0 goto 10 c - 2000 write(6,*) ' file_read_ga: GA and file ', + 2000 write(luout,*) ' file_read_ga: GA and file ', $ 'contents mismatch dimensions', $ nrow, ncol, grow, gcol call util_flush(luout) diff --git a/src/ddscf/vectors_inp.F b/src/ddscf/vectors_inp.F index 63d623f5e0..9df0d01cbc 100644 --- a/src/ddscf/vectors_inp.F +++ b/src/ddscf/vectors_inp.F @@ -5,6 +5,7 @@ C $Id$ #include "inp.fh" #include "rtdb.fh" #include "mafdecls.fh" +#include "stdio.fh" integer rtdb character*(*) module c @@ -252,13 +253,13 @@ c c return c -10000 write(6,10001) +10000 write(luout,10001) 10001 format(/' vectors [[input] filename|atomic|hcore] ' $ /' [output filename] [lock]' $ /' [swap [alpha|beta] pair_list]' $ /' [reorder pair_list]' $ /' [rotate geometry filename]'/) - call util_flush(6) + call util_flush(luout) call errquit('vectors_input: invalid format', 0, INPUT_ERR) c end diff --git a/src/driver/coptopt.fh b/src/driver/coptopt.fh index deb31dcae6..55b5abe490 100644 --- a/src/driver/coptopt.fh +++ b/src/driver/coptopt.fh @@ -73,7 +73,7 @@ c $ ostress2, ! include lattice gradients $ ocheckgrad, ! verify the gradient $ diagonal_hessian, ! tells the code to use a diagonal hessian - $ ofast_diag , ! use dsyev instead of jacobi eigensolver + $ ofast_diag , ! use _dsyev_ instead of jacobi eigensolver $ oactive(max_cent) ! active atom flags c character*8 diff --git a/src/gwmol/gw_cdgw_graph.F b/src/gwmol/gw_cdgw_graph.F index 0074de8bbc..02ae241939 100644 --- a/src/gwmol/gw_cdgw_graph.F +++ b/src/gwmol/gw_cdgw_graph.F @@ -127,7 +127,7 @@ rms3(:) = 1d100 !fixed contribution - const = Eref(llmo+iqp-1,isp) + Sigma_X - SigmaOld + const = Eold(llmo+iqp-1,isp) + Sigma_X - SigmaOld ! we only need a guess do iter=1,8 @@ -275,7 +275,7 @@ ! Finish up building the residual resmat(ipoints,iqp) = resmat(ipoints,iqp) + - $ Eref(llmo+iqp-1,isp) + sigmax(llmo+iqp-1,isp) - + $ Eold(llmo+iqp-1,isp) + sigmax(llmo+iqp-1,isp) - $ sigma(llmo+iqp-1,isp) ! If residual is small, solution has been found diff --git a/src/gwmol/gw_cdgw_newton.F b/src/gwmol/gw_cdgw_newton.F index 0fbdca4973..a57fc2efbe 100644 --- a/src/gwmol/gw_cdgw_newton.F +++ b/src/gwmol/gw_cdgw_newton.F @@ -121,7 +121,8 @@ call ga_zero(pars%g_sols) bracket = .false. rms6 = 1d100 - const = Eref(llmo+iqp-1,isp) + Sigma_X - sigmaold +c const = Eref(llmo+iqp-1,isp) + Sigma_X - sigmaold + const = Eold(llmo+iqp-1,isp) + Sigma_X - sigmaold lower = -1d100 upper = 1d100 c diff --git a/src/libext/elpa/GNUmakefile b/src/libext/elpa/GNUmakefile index 292b03dab2..a81d78b11c 100644 --- a/src/libext/elpa/GNUmakefile +++ b/src/libext/elpa/GNUmakefile @@ -23,7 +23,7 @@ LIB_TARGETS += elpa include ../../config/makelib.h clean: - @rm -rf elpa* ../lib/lib*elpa* ../include/elpa* + @rm -rf elpa* ../lib/lib*elpa* ../include/elpa* ../lib/pkgconfig/elpa.pc diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh index 4f36eab0ae..782278d2aa 100755 --- a/src/libext/elpa/build_elpa.sh +++ b/src/libext/elpa/build_elpa.sh @@ -1,31 +1,28 @@ #!/usr/bin/env bash +dump_build_env(){ +echo %%%%%%% debug make failures +env|grep -i pkg +echo %%%%%%% debug make failures +grep install- Makefile |grep -v uni ||true +echo %%%%%%% debug make failures +grep -dskip PKG * +echo %%%%%%% debug make failures +grep pkg Makefile ||true +echo %%%%%%% debug make failures +cat Makefile || true +echo %%%%%%% debug make failures +cat config.log || true +echo %%%%%%% debug make failures +} #set -v arch=`uname -m` -#SHORTVERSION=2021.11.001 -SHORTVERSION=2025.01.002 -#VERSION=new_release_${SHORTVERSION} -VERSION=${SHORTVERSION} +source ../libext_utils/getfiles_utils.sh +get_elpa +if [ $? -ne 0 ]; then echo "elpa download failed" ; exit 1 ; fi +# version set in ../libext_utils/getfiles_utils.sh echo mpif90 is `which mpif90` -if [ -f elpa-${VERSION}.tar.gz ]; then - echo "using existing" elpa-${VERSION}.tar.gz -else - rm -rf elpa* -# echo curl -L https://github.com/marekandreas/elpa/archive/refs/tags/${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz -# curl -L https://github.com/marekandreas/elpa/archive/refs/tags/${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz -# echo curl https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz -# curl -L https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz -echo curl -LJO https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/${VERSION}/elpa-${VERSION}.tar.gz - tries=1 ; until [ "$tries" -ge 6 ] ; do - if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi - curl -LJO https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/${VERSION}/elpa-${VERSION}.tar.gz - # check tar.gz integrity - echo check tar.gz integrity - gzip -t elpa-${VERSION}.tar.gz >& /dev/null - if [ $? -eq 0 ]; then echo "download successful"; break ; fi - tries=$((tries+1)) ; done -fi -tar xzf elpa-${VERSION}.tar.gz -ln -sf elpa-${VERSION} elpa +tar xzf elpa-*.tar.gz && rm elpa-*.tar.gz +ln -sf elpa-* elpa cd elpa rm -f check_thread_affinity.patch wget https://raw.githubusercontent.com/conda-forge/elpa-feedstock/main/recipe/check_thread_affinity.patch @@ -40,8 +37,6 @@ UNAME_S=$(uname -s) if [[ ${UNAME_S} == Linux ]]; then export ARFLAGS=rU fi -MYCFLAGS+=" -Wno-error=implicit-function-declaration " -MYCFLAGS+=" -Wno-error=format " if [[ ${UNAME_S} == Darwin ]]; then MYLINK+=" -Wl,-no_compact_unwind" if [[ -z "$HOMEBREW_PREFIX" ]]; then @@ -78,6 +73,12 @@ else # CFLAGS+="-I`${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include`" fi fi +GOTNVC=$( "$MPICC" -dM -E - /dev/null |grep __NVCOMPILER\ |cut -d " " -f 3) +echo GOTNVC $GOTNVC +if [[ ${GOTNVC} != 1 ]]; then + MYCFLAGS+=" -Wno-error=implicit-function-declaration " + MYCFLAGS+=" -Wno-error=format " +fi if [[ -z "${FC}" ]]; then if [[ ! -z ${PE_ENV} ]]; then FC=ftn @@ -175,17 +176,6 @@ echo MPICH_CC is "$MPICH_CC" if [[ -z "$MPICH_CXX" ]] ; then export MPICH_CXX="$CXX" fi -if [[ -z "$OMPI_FC" ]] ; then - export OMPI_FC="$FC" -fi -echo OMPI_FC is "$OMPI_FC" -if [[ -z "$OMPI_CC" ]] ; then - export OMPI_CC="$CC" -fi -echo OMPI_CC is "$OMPI_CC" -if [[ -z "$OMPI_CXX" ]] ; then - export OMPI_CXX="$CXX" -fi #Intel MPI if [[ -z "$I_MPI_F90" ]] ; then export I_MPI_F90="$FC" @@ -199,7 +189,7 @@ fi echo I_MPI_F90 is "$I_MPI_F90" if [[ -z "${FORCETARGET}" ]]; then -FORCETARGET="-disable-sse -disable-sse-assembly --disable-avx --disable-avx2 --disable-avx512 " +FORCETARGET="--enable-generic-kernels -disable-sse-kernels -disable-sse-assembly-kernels --disable-avx-kernels --disable-avx2-kernels --disable-avx512-kernels " fi #FORCETARGET if [[ ${CC} == icx ]] ; then MYCFLAGS+=" -xhost " @@ -228,7 +218,7 @@ fi if [[ ${CC} == ifort ]] ; then MYFCFLAGS+=" -O3 -xhost " elif [[ ${FC} == nvfortran ]] || [[ ${PE_ENV} == NVIDIA ]] ; then - MYCFLAGS+=" -tp native" + MYFCFLAGS+=" -tp native" elif [[ ${FC_EXTRA} == gfortran ]] ; then MYFCFLAGS+=" -O3 -g -mtune=native -march=native " # MYFCFLAGS+=" -Wno-lto-type-mismatch " @@ -236,16 +226,16 @@ elif [[ ${FC_EXTRA} == gfortran ]] ; then fi if [[ "${GOTAVX}" == "Y" ]]; then echo "using AVX instructions" - FORCETARGET=" --disable-sse-assembly --enable-avx --disable-avx2 --disable-avx512 " + FORCETARGET=" --disable-sse-assembly-kernels --enable-avx-kernels --disable-avx2-kernels --disable-avx512-kernels " fi if [[ "${GOTAVX2}" == "Y" ]]; then echo "using AVX2 instructions" - FORCETARGET=" --enable-sse-assembly --enable-avx --enable-avx2 --disable-avx512 " + FORCETARGET=" --enable-sse-assembly-kernels --enable-avx-kernels --enable-avx2-kernels --disable-avx512-kernels " # CFLAGS+=" -mmmx -msse -msse2 -msse3 -mssse3 -msse4.1 -msse4.2 -maes -mavx -mfma -mavx2 " fi if [[ "${GOTAVX512}" == "Y" ]]; then echo "using AVX512 instructions" - FORCETARGET=" --disable-sse-assembly --enable-avx --enable-avx2 --enable-avx512 " + FORCETARGET=" --disable-sse-assembly-kernels --enable-avx-kernels --enable-avx2-kernels --enable-avx512-kernels " fi fi #USE_HWOPT if [[ `${CC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then @@ -273,6 +263,45 @@ fi if [[ ! -z "${BLASOPT}" ]]; then MYLINK+=" ${BLASOPT} " fi +if [[ ! -z "${USE_OPENMP}" ]]; then + export OMPFLAGS="--enable-openmp" + if [ -f ${HOMEBREW_PREFIX}/opt/libomp/lib/libomp.a ] + then + MYFCFLAGS+="-I${HOMEBREW_PREFIX}/opt/libomp/include" + MYCFLAGS+="-I${HOMEBREW_PREFIX}/opt/libomp/include" + MYLINK+=" -L${HOMEBREW_PREFIX}/opt/libomp/lib -lomp" + fi +fi +if [[ ! -z "${ELPA_NVIDIA}" ]]; then +# check if we have nvcc in the PATH + if ! [ -x "$(command -v nvcc)" ]; then + echo + echo nvcc not found + echo nvcc is required for building Elpa with Nvidia GPUs + echo + exit 1 + fi + GPUFLAGS=--enable-nvidia-gpu-kernels + if [[ ! -z "${GPU_ARCH}" ]]; then + export NVCC_APPEND_FLAGS=-arch=${GPU_ARCH} + GPUFLAGS+=" --with-NVIDIA-GPU-compute-capability=${GPU_ARCH} " +# if [[ "${GPU_ARCH}" == sm_80 ]]; then +# GPUFLAGS+=" --enable-nvidia-sm80-gpu-kernels " +# fi + fi +# GPUFLAGS+=" --with-default-real-kernel=nvidia_gpu " + if [[ ! -z "${CUDA_ROOT}" ]]; then + GPUFLAGS+=" --with-cuda-path=${CUDA_ROOT} " + else + echo " " + echo "Please specify location of CUDA installation" + echo "by setting the env. variable CUDA_ROOT" + echo " " + exit 1 + + fi + MYLDFLAGS+=-lstdc++ +fi echo MYFCFLAGS is $MYFCFLAGS echo MYCFLAGS is $MYCFLAGS echo 64ints is $sixty4_int @@ -284,17 +313,21 @@ export LIBS="${MYLINK}" export FC=$MPIF90 export CC=$MPICC echo FC is $MPIF90 CC is $MPICC CXX is $MPICXX + set -x FC=$MPIF90 CC=$MPICC CXX=$MPICXX ../configure \ $sixty4_int \ CFLAGS="$MYCFLAGS" \ FCFLAGS="$MYFCFLAGS" \ + LDFLAGS="$MYLDFLAGS" \ --enable-option-checking=fatal \ - --disable-openmp \ --disable-dependency-tracking \ --disable-shared --enable-static \ --disable-c-tests \ + --disable-detect-mpi-launcher \ ${FORCETARGET} \ ---prefix=${NWCHEM_TOP}/src/libext + ${GPUFLAGS} \ + ${OMPFLAGS} \ + --prefix=${NWCHEM_TOP}/src/libext || { echo config libs failure; dump_build_env ; exit 1; } unset FORCETARGET unset LIBS unset FCFLAGS @@ -304,7 +337,11 @@ unset SCALAPACK_LDFLAGS echo mpif90 is `which mpif90` echo MPIF90 is "$MPIF90" if [[ "$USE_MANUALCPP" == 1 ]]; then echo @@@@ MANUALCPP @@@; fi -make FC=$MPIF90 CC=$MPICC CXX=$MPICXX -j4 +make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-libLTLIBRARIES -j4 || { echo make libs failure; dump_build_env ; exit 1; } +make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-nobase_elpa_includeHEADERS || { echo make headers1 failure; dump_build_env ; exit 1; } +make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-nobase_nodist_elpa_includeHEADERS || { echo make headers2 failure; dump_build_env ; exit 1; } +make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-pkgconfigDATA || { echo make installpkg failure; dump_build_env ; exit 1; } +make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-binPROGRAMS || { echo make instalbins failure; dump_build_env ; exit 1; } if [[ "$?" != "0" ]]; then echo " " echo "Elpa compilation failed" @@ -313,7 +350,12 @@ if [[ "$?" != "0" ]]; then cat config.log exit 1 fi - make V=0 install +# make V=0 install -cp ${NWCHEM_TOP}/src/libext/lib/libelpa.a ${NWCHEM_TOP}/src/libext/lib/libnwc_elpa.a -cp -r ${NWCHEM_TOP}/src/libext/include/elpa-${SHORTVERSION} ${NWCHEM_TOP}/src/libext/include/elpa +if [[ ! -z "${USE_OPENMP}" ]]; then + ompsuffix="_openmp" +fi +cp ${NWCHEM_TOP}/src/libext/lib/libelpa${ompsuffix}.a ${NWCHEM_TOP}/src/libext/lib/libnwc_elpa.a +${NWCHEM_TOP}/src/libext/bin/elpa2_print_kernels${ompsuffix} +cp -r ${NWCHEM_TOP}/src/libext/include/elpa${ompsuffix}-* ${NWCHEM_TOP}/src/libext/include/elpa +mkdir -p ${NWCHEM_TOP}/src/libext/lib/pkgconfig diff --git a/src/libext/libext_utils/getfiles_utils.sh b/src/libext/libext_utils/getfiles_utils.sh new file mode 100644 index 0000000000..a8f6ff954d --- /dev/null +++ b/src/libext/libext_utils/getfiles_utils.sh @@ -0,0 +1,95 @@ + +get_elpa(){ + if [[ $# -eq 0 ]] ; then + elpa_shortv=2025.06.002 + else + elpa_shortv=$1 + fi + echo "Parameter #1 is $1" +# VERSION=new_release_${elpa_shortv} + VERSION=${elpa_shortv} + echo ELPA VERSION is $VERSION + if [ -f elpa-${VERSION}.tar.gz ]; then + echo "using existing" elpa-${VERSION}.tar.gz + return 0 + else + rm -rf elpa* + ELPA_URL=("https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/${VERSION}/elpa-${VERSION}.tar.gz" \ + "https://web.archive.org/web/20260214233634/https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_2025.06.002/elpa-new_release_2025.06.002.tar.gz") + for url in "${ELPA_URL[@]}" + do + echo using $url + tries=1 + until [ "$tries" -ge 3 ] + do + if [ "$tries" -gt 1 ]; then echo sleeping for 9s ;sleep 9; echo attempt no. $tries ; fi + curl -L --progress-bar $url -o elpa-${VERSION}.tar.gz + #echo checking gz integrity + if [ -f elpa-${VERSION}.tar.gz ]; then + gzip -t elpa-${VERSION}.tar.gz >& /dev/null + if [ $? -eq 0 ]; then break ; fi + fi + tries=$((tries+1)) + done + gzip -t elpa-${VERSION}.tar.gz >& /dev/null + if [ $? -eq 0 ]; then return 0 ; fi + done + fi + return 1 +} +get_scalapack(){ + if [[ $# -eq 0 ]] ; then + # version=2.1.0 + COMMIT=a23c2cdc6586c427686f6097ae66bb54ef693571 + #COMMIT=bd1768b91262b4cdc7dd5f87b373b9b18eda4636 + #COMMIT=b935167ca4d244735abc04a3cd4f6d56699702a0 + else + COMMIT=$1 + fi + echo "Parameter #1 is $1" + echo Scalapack commit is $COMMIT + rm -rf scalapack + if [[ -f "scalapack-$COMMIT.tar.gz" ]]; then + echo "using existing" "scalapack-$COMMIT.tar.gz" + else + echo "downloading" "scalapack-$COMMIT.tar.gz" + rm -f scalapack-$COMMIT.tar.gz + tries=1 + until [ "$tries" -ge 6 ] + do + if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi + curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.tar.gz -o scalapack-$COMMIT.tar.gz + # check tar.gz integrity + gzip -t scalapack-$COMMIT.tar.gz >& /dev/null + if [ $? -eq 0 ]; then return 0 ; fi + tries=$((tries+1)) ; done + fi + return 1 +} + +get_openblas() +{ + if [[ $# -eq 0 ]] ; then + VERSION=0.3.29 + else + VERSION=$1 + fi + echo "Parameter #1 is $1" + echo OpenBLAS VERSION is $VERSION + if [ -f OpenBLAS-${VERSION}.tar.gz ]; then + echo "using existing" OpenBLAS-${VERSION}.tar.gz + else + rm -rf OpenBLAS* openblas* + tries=1 + until [ "$tries" -ge 6 ] + do + if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi + curl -L https://github.com/OpenMathLib/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz ; + # check tar.gz integrity + gzip -t OpenBLAS-${VERSION}.tar.gz >& /dev/null + if [ $? -eq 0 ]; then return 0 ; fi + tries=$((tries+1)) ; done + fi + if [ $? -ne 0 ]; then echo "openBLAS tarball not ready"; rm -f OpenBLAS-${VERSION}.tar.gz; return 1 ; fi + return 0 +} diff --git a/src/libext/libxc/build_libxc.sh b/src/libext/libxc/build_libxc.sh index 502dc33308..37af386717 100755 --- a/src/libext/libxc/build_libxc.sh +++ b/src/libext/libxc/build_libxc.sh @@ -9,7 +9,7 @@ check_tgz() { echo $myexit } if [ $# -eq 0 ]; then - VERSION=7.0.0 + VERSION=7.1.2 else VERSION=$1 fi @@ -94,8 +94,8 @@ if ((CMAKE_VER_MAJ < ${CMAKE_VER_REQ_MAJ})) || (((CMAKE_VER_MAJ == ${CMAKE_VER_R fi cd libxc -ls -lrt ../mylibxc_cmake.patch -patch -p1 < ../mylibxc_cmake.patch +#ls -lrt ../mylibxc_cmake.patch +#patch -p1 < ../mylibxc_cmake.patch # patch pk09 to avoid compiler memory problems #patch -p0 -N < ../pk09.patch mkdir -p build @@ -124,9 +124,21 @@ if [[ "${USE_HWOPT}" == "n" ]]; then else enable_xhost_flag=ON fi - +if command -v pytest >/dev/null 2>&1; then + echo "pytest is installed." + pytest --version +else + echo "Installing pytest" >&2 + python3 -m venv --without-pip venv + source venv/bin/activate + curl -O https://bootstrap.pypa.io/get-pip.py + python3 get-pip.py + python -m pip install --upgrade pytest + pytest --version +fi $CMAKE -E env CFLAGS="$cflags" LDFLAGS="$ldflags" FCFLAGS="$fcflags" FFLAGS="$fcflags" \ $CMAKE -DCMAKE_INSTALL_PREFIX=${NWCHEM_TOP}/src/libext/libxc/install -DCMAKE_C_COMPILER=$CC -DENABLE_FORTRAN=ON -DCMAKE_Fortran_COMPILER=$FC -DDISABLE_KXC=OFF \ +-DBUILD_TESTING=ON -DBUILD_SHARED_LIBS=OFF \ -DENABLE_XHOST="$enable_xhost_flag" \ -DENABLE_FORTRAN03=ON \ -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_BUILD_TYPE=Release .. @@ -139,4 +151,5 @@ if [[ $(uname -s) == "Linux" ]]; then fi ln -sf ../../install/lib/libxc.a ../../install/lib/libnwc_xc.a ln -sf ../../install/lib/libxcf03.a ../../install/lib/libnwc_xcf03.a +deactivate diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index 2dce604214..d6f7e8e31c 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -1,23 +1,9 @@ #!/usr/bin/env bash #set -v arch=`uname -m` +source ../libext_utils/getfiles_utils.sh VERSION=0.3.29 -#COMMIT=974acb39ff86121a5a94be4853f58bd728b56b81 -BRANCH=develop -if [ -f OpenBLAS-${VERSION}.tar.gz ]; then - echo "using existing" OpenBLAS-${VERSION}.tar.gz -else - rm -rf OpenBLAS* - tries=1 ; until [ "$tries" -ge 6 ] ; do - if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi - curl -L https://github.com/xianyi/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz ; - # check tar.gz integrity - gzip -t OpenBLAS-${VERSION}.tar.gz >& /dev/null - if [ $? -eq 0 ]; then break ; fi - tries=$((tries+1)) ; done -fi -gzip -t OpenBLAS-${VERSION}.tar.gz >& /dev/null -if [ $? -ne 0 ]; then echo "openBLAS tarball not ready"; rm -f OpenBLAS-${VERSION}.tar.gz; exit 1 ; fi +get_openblas $VERSION tar xzf OpenBLAS-${VERSION}.tar.gz ln -sf OpenBLAS-${VERSION} OpenBLAS cd OpenBLAS @@ -98,7 +84,8 @@ else if [[ -n "${USE_DYNAMIC_ARCH}" ]] || [[ "${USE_HWOPT}" == "n" ]]; then if [[ "$arch" == "x86_64" ]]; then echo "not cross compiling, therefore using DYNAMIC_ARCH " - FORCETARGET+="DYNAMIC_ARCH=1 DYNAMIC_OLDER=1" + FORCETARGET+="DYNAMIC_ARCH=1" +# FORCETARGET+="DYNAMIC_ARCH=1 DYNAMIC_OLDER=1" fi fi fi @@ -249,7 +236,7 @@ if [[ ! -z "${USE_OPENMP}" ]]; then fi GOTFREEBSD=$(uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}') MYMAKE=make -MAKEJ="MAKE_NB_JOBS=2" +MAKEJ="MAKE_NB_JOBS=4" MAKE_MAJOR=$(make --version 2>& 1|head -1| cut -d " " -f 3 |cut -d . -f 1) MAKE_MINOR=$(make --version 2>& 1|head -1| cut -d " " -f 3 |cut -d . -f 2) if [[ ${MAKE_MAJOR} -ge 4 ]] && [[ ${MAKE_MINOR} -ge 4 ]]; then diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index b11299c4e1..b7bfb2f49c 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -10,7 +10,7 @@ source ../libext_utils/cmake.sh cd $myscalapwd if [[ -z "${MPIF90}" ]]; then -if [[ "$FC" = "ftn" ]] ; then +if [[ "$FC" = "_ftn" ]] ; then MPIF90="ftn" MPICC="cc" else @@ -70,7 +70,7 @@ if [[ ! -z "${BUILD_MPICH}" ]]; then fi echo LDFLAGS for hwloc is $LDFLAGS fi -if [[ "$FC" = "ftn" ]] || [[ ! -z "$USE_CMAKE_MASTER" ]] ; then +if [[ ! -z "$USE_CMAKE_MASTER" ]] ; then get_cmake_master else if [[ -z "${CMAKE}" ]]; then @@ -139,31 +139,11 @@ fi if [[ ! -z "$BUILD_OPENBLAS" ]] ; then BLASOPT="-L`pwd`/../lib -lnwc_openblas" fi -#git clone https://github.com/scibuilder/scalapack.git -#svn co --non-interactive --trust-server-cert https://icl.utk.edu/svn/scalapack-dev/scalapack/trunk/ scalapack -VERSION=2.1.0 -#curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/v${VERSION}.tar.gz -o scalapack.tgz -#COMMIT=bc6cad585362aa58e05186bb85d4b619080c45a9 -#COMMIT=ea5d20668a6b8bbee645b7ffe44623c623969d33 -COMMIT=5bad7487f496c811192334640ce4d3fc5f88144b -COMMIT=782e739f8eb0e7f4d51ad7dd23fc1d03dc99d240 +source ../libext_utils/getfiles_utils.sh COMMIT=a23c2cdc6586c427686f6097ae66bb54ef693571 #COMMIT=bd1768b91262b4cdc7dd5f87b373b9b18eda4636 #COMMIT=b935167ca4d244735abc04a3cd4f6d56699702a0 -rm -rf scalapack -if [[ -f "scalapack-$COMMIT.tar.gz" ]]; then - echo "using existing" "scalapack-$COMMIT.tar.gz" -else - echo "downloading" "scalapack-$COMMIT.tar.gz" - rm -f scalapack-$COMMIT.tar.gz - tries=1 ; until [ "$tries" -ge 6 ] ; do - if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi - curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.tar.gz -o scalapack-$COMMIT.tar.gz - # check tar.gz integrity - gzip -t scalapack-$COMMIT.tar.gz >& /dev/null - if [ $? -eq 0 ]; then break ; fi - tries=$((tries+1)) ; done -fi +get_scalapack $COMMIT tar xzf scalapack-$COMMIT.tar.gz ln -sf scalapack-*$COMMIT scalapack #ln -sf scalapack-${VERSION} scalapack @@ -277,10 +257,13 @@ if [[ -z "$PE_ENV" ]] ; then fi #fix for clang 12 error in implicit-function-declaration GOTCLANG=$( "$MPICC" -dM -E - /dev/null |grep __clang__|head -1|cut -c19) +GOTNVC=$( "$MPICC" -dM -E - /dev/null |grep __NVCOMPILER\ |cut -d " " -f 3) if [[ `${MPICC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then + if [[ ${GOTNVC} != 1 ]]; then let GCCVERSIONGT12=$(expr `${MPICC} -dumpversion | cut -f1 -d.` \> 12) let GCCVERSIONGT13=$(expr `${MPICC} -dumpversion | cut -f1 -d.` \> 13) let GCCVERSIONGT14=$(expr `${MPICC} -dumpversion | cut -f1 -d.` \> 14) + fi fi if [[ ${GOTCLANG} == "1" ]] || [[ ${GCCVERSIONGT12} == "1" ]] ; then diff --git a/src/mp2_grad/mp2_make_tuhf.F b/src/mp2_grad/mp2_make_tuhf.F index 6c6413e4b7..128c48c1c8 100644 --- a/src/mp2_grad/mp2_make_tuhf.F +++ b/src/mp2_grad/mp2_make_tuhf.F @@ -50,6 +50,7 @@ c parameter (eps=1d-14) c logical otdebug + logical dumpabij logical do_mirra,do_mirrb,do_mirr integer g_ta_mirr,g_tb_mirr,g_ta_org,g_tb_org logical util_mirrmat,tuhfreplicated @@ -58,12 +59,14 @@ c external util_mirrmem c integer l_ia_uv, k_ia_uv, l_tmp, k_tmp, l_ia_jb, k_ia_jb + character*255 dumpabij_fn double precision ddot external ddot c #include "bitops.fh" c otdebug = util_print('tdebug',print_debug) + dumpabij = util_print('dumpabij',print_never) c eaa=0.0d0 eab=0.0d0 @@ -133,6 +136,11 @@ c endif tunitptra=1 tunitptrb=1 + if(dumpabij) then + call util_file_name('dumpabij',.false.,.true.,dumpabij_fn) + write(6,*)' dumpabij filename', dumpabij_fn + open(90, status='unknown', form='formatted', file=dumpabij_fn) + endif do i=oseg_lo,oseg_hi symi=irs_a(i) call ga_zero(g_t_a) @@ -260,11 +268,18 @@ c $ -eval_a(i)-eval_a(j) t=dbl_mb(counta+k_ia_jb+j-sym_lo_oa(symj))/denom if(abs(t).lt.eps)t=0.0d0 + if(dumpabij.and.abs(t).gt.0d0) + D write(90,9012) + A nbf*(nbf*(nbf*(i-1)+(j-1))+a_a-1)+b, + I i, j, a_a, b, + N -0.25d0*t*t*denom*denom, + D denom c eaa=eaa+t*t*denom dbl_mb(counta+k_ia_jb+j-sym_lo_oa(symj))=t enddo counta=counta+(sym_hi_oa(symj)-sym_lo_oa(symj)+1) + 9012 format(1x,i12,4i6,2(1pe15.7)) endif enddo if(task.eq.'gradient' .and. counta.gt.0)then @@ -294,6 +309,12 @@ c $ -eval_a(i)-eval_b(j) t=dbl_mb(countb+k_ia_jb+j-sym_lo_ob(symj))/denom if(abs(t).lt.eps)t=0.0d0 + if(dumpabij.and.abs(t).gt.0d0) + D write(90,9012) + N nbf*(nbf*(nbf*(i-1)+(j-1))+a_a-1)+b, + I i, j, a_a, b, + N -0.5d0*t*t*denom*denom, + D denom eab=eab+t*t*denom dbl_mb(countb+k_ia_jb+j-sym_lo_ob(symj))=t enddo diff --git a/src/nwc_columbus/aoints/GNUmakefile b/src/nwc_columbus/aoints/GNUmakefile index 2398d1011f..4e2584c5d7 100644 --- a/src/nwc_columbus/aoints/GNUmakefile +++ b/src/nwc_columbus/aoints/GNUmakefile @@ -3,8 +3,10 @@ include ../../config/makefile.h -OBJ_OPTIMIZE = nwc_sym_mod.o \ - dft_aoints.o wrt_dft_aoints.o int_1e_sifs.o \ +MAKEFLAGS = -j 1 --no-print-directory +OBJ = nwc_sym_mod.o +OBJ_OPTIMIZE = \ + dft_aoints.o wrt_dft_aoints.o int_1e_sifs.o \ int_so_sifs.o int_2e_sifs.o int_2e_sifs_a.o \ sifs_2e_task.o int_2e_sifs_b.o nadct_trace.o \ rdhcid.o egrad_trace.o rd1mat.o sif2ga.o \ diff --git a/src/nwchem.F b/src/nwchem.F index 98625f38a4..28817b4193 100644 --- a/src/nwchem.F +++ b/src/nwchem.F @@ -143,7 +143,9 @@ c Initialize local memory allocator & global array tools C call ga_initialize_ltd(ma_sizeof(mt_dbl,global,mt_byte)) ! this must happen after GA and before MA! +#if defined(USE_CUDA_AFFINITY) || defined(USE_OPENACC_AFFINITY) call util_setup_gpu_affinity() +#endif if ( ga_uses_ma() ) then if (.not.ma_init(mt_dbl, stack, heap+global)) & call errquit('nwchem.F: ma_init failed (ga_uses_ma=T)',911, @@ -171,6 +173,7 @@ C 99 format(2x,'NWChem w/ OpenMP: maximum threads = ',i4) do_printaff=.false. #if defined(USE_OPENMP) + call util_setmaxthreads() !$omp parallel !$omp master if (ga_nodeid().eq.0) write(luout,99) omp_get_max_threads() diff --git a/src/nwdft/dftgrad/dft_gradients.F b/src/nwdft/dftgrad/dft_gradients.F index fa7bcec73f..683e3dd435 100644 --- a/src/nwdft/dftgrad/dft_gradients.F +++ b/src/nwdft/dftgrad/dft_gradients.F @@ -622,9 +622,7 @@ c & call errquit('dft_gradients: could not alloc j hessian', & 1, MA_ERR) call dfill(9*nat*nat, 0.0d0, dbl_mb(k_hess), 1) - if (bgj_print() .gt. 0) - & write(LuOut,*)'*** In dft_gradients: calling j_hessian' - call j_hessian(iga_dens, log_mb(k_act), nactive, + call j_hessian(rtdb,iga_dens, log_mb(k_act), nactive, & dbl_mb(k_hess)) status = MA_pop_stack(l_hess) if (.not.status) call @@ -661,8 +659,6 @@ c!!! call int_app_set_no_texas(rtdb) c c Allocate and initialize temp GA's for RHS c - if (bgj_print() .gt. 0) - & write(*,*)'*** j cpks rhs test: nactive =',nactive if (nat.gt.100) & call errquit('dft_gradients: dimension error in test',0, & UNKNOWN_ERR) @@ -680,9 +676,7 @@ c endif enddo - if (bgj_print() .gt. 0) - & write(LuOut,*)'*** In dft_gradients: calling j_cpks_rhs' - call j_cpks_rhs(iga_dens, log_mb(k_act), nactive, g_rhs) + call j_cpks_rhs(rtdb,iga_dens, log_mb(k_act), nactive, g_rhs) do i = 1, nat if (log_mb(k_act+i-1)) then diff --git a/src/nwdft/dftgrad/dftg_getxc.F b/src/nwdft/dftgrad/dftg_getxc.F index bc5c0234ed..b806ca4be6 100644 --- a/src/nwdft/dftgrad/dftg_getxc.F +++ b/src/nwdft/dftgrad/dftg_getxc.F @@ -95,7 +95,7 @@ c endif c c Compute via direct numerical quadrature. - if(.not.grid_written) then + if(.not.grid_written.and.(.not.largenode)) then c c check if we can get the grid from a file c @@ -131,8 +131,6 @@ c & call errquit('dftg_getxc: could not allocate xc hessian', & 1, MA_ERR) call dfill(9*natom*natom, 0.0d0, dbl_mb(k_hess), 1) - if (bgj_print() .gt. 0) - & write(LuOut,*)'*** In dftg_getxc: calling xc_hessian' call xc_hessian(geom,rtdb,nbf_ao,ao_bas_han, . iga_dens, oactive, nactive, dbl_mb(k_hess), . scftype) @@ -152,8 +150,6 @@ c c c Allocate and initialize temp GA's for RHS c - if (bgj_print() .gt. 0) - & write(*,*)'*** xc cpks rhs test: nactive =',nactive if (ipol*3*natom.gt.100) & call errquit('dftg_getxc: dimension error in test',0, & INPUT_ERR) @@ -193,8 +189,6 @@ c endif enddo - if (bgj_print() .gt. 0) - & write(LuOut,*)'*** In dftg_getxc: calling xc_cpks_rhs' call xc_cpks_rhs(geom,rtdb,nbf_ao,ao_bas_han, . iga_dens, oactive, nactive, g_rhs, . scftype) diff --git a/src/nwdft/dftgrad/dftg_griddo.F b/src/nwdft/dftgrad/dftg_griddo.F index 6e8b6f53b0..9cdebbedd8 100644 --- a/src/nwdft/dftgrad/dftg_griddo.F +++ b/src/nwdft/dftgrad/dftg_griddo.F @@ -136,9 +136,6 @@ c Ec = 0.d0 Ex = 0.d0 oprint = util_print('quadrature', print_high) - if (bgj_print() .gt. 0) - & write(*,*)'*** dftg_gridv0a: logicals ', - & do_force,do_hess,do_cpks_r c c Determine the XC energy functionals. c diff --git a/src/nwdft/dftgrad/dftg_gridv0a.F b/src/nwdft/dftgrad/dftg_gridv0a.F index 99d624142a..6743746119 100644 --- a/src/nwdft/dftgrad/dftg_gridv0a.F +++ b/src/nwdft/dftgrad/dftg_gridv0a.F @@ -169,9 +169,6 @@ c me = ga_nodeid() Ec = 0.d0 Ex = 0.d0 - if (bgj_print() .gt. 0) - & write(*,*)'*** dftg_gridv0a: logicals ', - & do_force,do_hess,do_cpks_r c c Determine the XC energy functionals. c diff --git a/src/nwdft/dftgrad/j_nucder_gen.F b/src/nwdft/dftgrad/j_nucder_gen.F index 059f08a179..d9fd543c33 100644 --- a/src/nwdft/dftgrad/j_nucder_gen.F +++ b/src/nwdft/dftgrad/j_nucder_gen.F @@ -7,41 +7,43 @@ c BGJ - 9/98 c c $Id$ c - subroutine j_hessian(g_dens, oactive, nactive, hess) + subroutine j_hessian(rtdb,g_dens, oactive, nactive, hess) c c Wrapper routine for J hessian without fitting c implicit none c + integer rtdb integer g_dens ! [input] GA handle for total density integer nactive ! [input] number of active atoms logical oactive(nactive) ! [input] key to active atoms double precision hess(*) ! [output] J hessian matrix c - call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) + call j_deriv_gen(rtdb,g_dens, oactive, nactive, hess, 0, 2) c return end c c - subroutine j_cpks_rhs(g_dens, oactive, nactive, g_rhs) + subroutine j_cpks_rhs(rtdb,g_dens, oactive, nactive, g_rhs) c c Wrapper routine for J CPKS RHS without fitting c implicit none c + integer rtdb integer g_dens ! [input] handle to total density integer nactive ! [input] number of active atoms logical oactive(nactive) ! [input] key to active atoms integer g_rhs(*) ! [output] J CPKS RHS matrices c - call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) + call j_deriv_gen(rtdb,g_dens, oactive, nactive, 0d0, g_rhs, 3) c return end c c - subroutine j_deriv_gen(g_dens, oactive, nactive, hess, g_rhs, + subroutine j_deriv_gen(rtdb,g_dens, oactive, nactive, hess, g_rhs, & calc_type) c c $Id$ @@ -65,6 +67,7 @@ c external ga_create_atom_blocked c!!! End BGJ temp test code c + integer rtdb integer g_dens ! [input] handle to total density integer nactive ! [input] number of active atoms logical oactive(nactive) ! [input] key to active atoms @@ -78,7 +81,6 @@ c c Local declarations c logical do_hess, do_cpks_r - integer rtdb integer natoms integer l_d_ija, k_d_ija, l_d_kla, k_d_kla, ldim1, ldim2, & l_db, k_db, l_scr, k_scr, lscr, l_buf, k_buf, lbuf, @@ -92,16 +94,11 @@ c !!! Start BGJ temp test code integer l_ti_db, k_ti_db c !!! End BGJ temp test code c - if (bgj_print() .gt. 0) - & write(*,*)'--------Entered j_deriv_gen-------------' do_hess = calc_type .eq. 2 do_cpks_r = calc_type .eq. 3 if (.not. (do_hess .or. do_cpks_r)) & call errquit('j_deriv_gen: illegal calculation type',0, & INPUT_ERR) - if (bgj_print() .gt. 0) - & write(*,*)'logicals ', do_hess, do_cpks_r - rtdb = bgj_get_rtdb_handle() if (.not. geom_ncent(geom, natoms)) & call errquit('j_deriv_gen: geom_ncent failed',1, GEOM_ERR) #if 0 @@ -147,8 +144,6 @@ c of dftg_cdfit_gen (allocation is set up properly in j_nucder_alloc) c The s34 array is used for the fitting coefficients in the c fitted case (allocation is set up properly in j_nucder_alloc) c - if (bgj_print().gt.0) write(*,*) - & ': what about oactive for fitted J?' call dftg_cdfit_gen(geom,AO_bas_han, CD_bas_han, & nbf_cd, natoms, tol2e, & dbl_mb(k_scr), lscr, dbl_mb(k_buf), lbuf, @@ -243,70 +238,6 @@ c enddo endif c -c !!! BGJ test !!! -c All the code from here to the next !!! BGJ test !!! can be removed once -c the code is stable -c - if (bgj_print() .gt. 0) then - if (do_hess) then -c - write(LuOut,*) 'j_deriv_gen: j hessian' - call output(hess,1,3*natoms,1,3*natoms,3*natoms,3*natoms,1) -c -c TI check -c - if (.not. MA_push_get(MT_DBL, natoms*natoms*9, 'ti_hess', - & l_ti_hess, k_ti_hess)) - & call errquit('j_nucder_gen: could not alloc ti_hess',1, - & MA_ERR) - call dcopy(natoms*natoms*9, hess, 1, dbl_mb(k_ti_hess), 1) - call hessti(dbl_mb(k_ti_hess),natoms) - if (.not. MA_pop_stack(l_ti_hess)) - & call errquit('j_nucder_gen: could not pop ti_hess',1, - & MA_ERR) -c - else if (do_cpks_r) then -c - do i = 1, natoms - if (oactive(i)) then - do j = 1, 3 - write(*,*)'*** j cpks rhs matrix',j,i - call ga_print(g_rhs(j,i)) - enddo - endif - enddo -c -c TI check -c - g_ti(1) = ga_create_atom_blocked (geom, ao_bas_han, - & 'TI check x') - g_ti(2) = ga_create_atom_blocked (geom, ao_bas_han, - & 'TI check y') - g_ti(3) = ga_create_atom_blocked (geom, ao_bas_han, - & 'TI check z') - do j = 1, 3 - call ga_zero(g_ti(j)) - enddo - do i = 1, natoms - if (oactive(i)) then - do j = 1, 3 - call ga_add(1d0, g_rhs(j,i), 1d0, g_ti(j), g_ti(j)) - enddo - endif - enddo - do j = 1, 3 - write(*,*)'*** TI check',j - call ga_print(g_ti(j)) - if (.not.ga_destroy(g_ti(j))) then - call errquit('j_deriv_gen: could not destroy TI',j, - & GA_ERR) - endif - enddo -c - endif - write(*,*)'--------Leaving j_deriv_gen-------------' - endif -c !!! BGJ test !!! c return end diff --git a/src/nwdft/grid/grid_rtrunc.F b/src/nwdft/grid/grid_rtrunc.F index 18cc7d72ba..fc2a3f6ad2 100644 --- a/src/nwdft/grid/grid_rtrunc.F +++ b/src/nwdft/grid/grid_rtrunc.F @@ -246,8 +246,10 @@ c if (ilo .eq. 0) then dexpo=sqrt(alpha)*r if(dexpo.gt.40d0) then + valexp=0d0 value=0d0 else + valexp=exp(-alpha*r*r) #if defined(WIN32) ||defined(LINUX) value = 0.5d0*sqrt(4.0d0*atan(1.0d0)/alpha)* $ derfc(dexpo) @@ -256,13 +258,14 @@ c $ erfc(dexpo) #endif endif - endif - if(alpha*r*r.gt.500d0) then - valexp=0d0 - value =0d0 else - valexp=exp(-alpha*r*r) - value =valexp/(2.0d0*alpha) + if(alpha*r*r.gt.500d0) then + valexp=0d0 + value =0d0 + else + valexp=exp(-alpha*r*r) + value =valexp/(2.0d0*alpha) + endif endif c do i = ilo+2,k,2 diff --git a/src/nwdft/input_dft/dft_rdinput.F b/src/nwdft/input_dft/dft_rdinput.F index ac03d289cc..652aaa32f9 100644 --- a/src/nwdft/input_dft/dft_rdinput.F +++ b/src/nwdft/input_dft/dft_rdinput.F @@ -1158,7 +1158,7 @@ c CDFIT=bas_rtdb_load(rtdb, geom, CD_bas_han, 'cd basis') endif if (CDFIT)then - call int_init(rtdb, 1, cd_bas_han) + call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) if (.not. int_norm_2c(rtdb,CD_bas_han)) & call errquit('rdinput: int_norm_2c failed', 208, BASIS_ERR) call int_terminate() diff --git a/src/nwdft/lr_tddft/tddft_analysis.F b/src/nwdft/lr_tddft/tddft_analysis.F index 201bc42a37..5fcaba1059 100644 --- a/src/nwdft/lr_tddft/tddft_analysis.F +++ b/src/nwdft/lr_tddft/tddft_analysis.F @@ -1882,7 +1882,7 @@ c if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) 1 call errquit('tddft_analysis: failed to put tddft energy',0, & RTDB_ERR) - if(ga_nodeid().eq.0) write(6,*) ' stored tddft:energy ',energy + if(ga_nodeid().eq.0) write(luout,*) ' stored tddft:energy ',energy c storing all calculated excited state energies on RTDB if(.not.rtdb_put(rtdb,'tddft:energy-all',mt_dbl,nroots, $ apbval(1:nroots))) diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F index e89ebd5dee..f5aca0ca49 100644 --- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F +++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F @@ -175,7 +175,7 @@ c if(transa.eq.'t'.or.transa.eq.'T') then call tddft_transpatch(g_a,g_in1,alo,ahi) endif - if(transb.eq.'t'.or.transa.eq.'T') then + if(transb.eq.'t'.or.transb.eq.'T') then call tddft_transpatch(g_b,g_in2,blo,bhi) endif call nga_matmul_patch('n','n',alpha,beta, diff --git a/src/nwdft/scf_dft_cg/dft_cg_info.F b/src/nwdft/scf_dft_cg/dft_cg_info.F index 07c229d4c4..ae009f3626 100644 --- a/src/nwdft/scf_dft_cg/dft_cg_info.F +++ b/src/nwdft/scf_dft_cg/dft_cg_info.F @@ -31,19 +31,6 @@ c integer mult integer cd_basis c -c hf_job = .not. bgj_have_xc() -c if (bgj_print() .gt. 0) -c & write(*,*)'*** scf_get_info: hf_job ',hf_job -c -c if (.not. rtdb_cget(rtdb, 'title', 1, title)) -c $ title = ' ' -c -c load geometry and symmetry info -c -c if (.not. geom_create(geom, 'geometry')) -c $ call errquit('dft_cg_init: geom_create?', 0, GEOM_ERR) -c if (.not. geom_rtdb_load(rtdb, geom, 'geometry')) -c $ call errquit('dft_cg_init: no geometry ', 0, RTDB_ERR) if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then ouser_changed_conv = .true. else @@ -188,19 +175,6 @@ c c Determine no. of open and closed shells ... default is to run closed c shell unless told otherwise c -c if (bgj_print() .gt. 0) -c & write(*,*)'*** !!! more stuff to check in scf_get_info.F !!!' -c if(.not.rtdb_cget(rtdb,'task:theory',1,theory)) -c + call errquit('task: no task input for theory?',0, INPUT_ERR) -c if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) -c $ nopen = 0 -c if(theory .eq. 'dft')then -c if (.not. rtdb_get(rtdb, 'dft:mult', MT_INT, 1,mult)) -c * mult = 1 -c nopen = mult - 1 -c endif -c if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) -c $ nopen = 0 if (nopen .gt. nelec) call errquit $ ('scf: nopen > nelec ', nopen, INPUT_ERR) if (mod(nelec-nopen,2) .ne. 0) call errquit diff --git a/src/nwdft/scf_dft_cg/dft_uks_energy.F b/src/nwdft/scf_dft_cg/dft_uks_energy.F index 56198e71a3..8b06341670 100644 --- a/src/nwdft/scf_dft_cg/dft_uks_energy.F +++ b/src/nwdft/scf_dft_cg/dft_uks_energy.F @@ -10,7 +10,6 @@ #include "util.fh" #include "cscfps.fh" #include "rtdb.fh" -#include "bgj.fh" #include "case.fh" #include "frozemb.fh" #include "cosmo.fh" @@ -68,7 +67,7 @@ c $ call errquit('dft_uks_energy: invalid vector length',0, $ GA_ERR) cphf_uhf = .false. - if (.not. rtdb_get(bgj_get_rtdb_handle(), + if (.not. rtdb_get(rtdb, & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then cphf_uhf = .false. endif diff --git a/src/nwdft/so_dft/dft_gradients_so.F b/src/nwdft/so_dft/dft_gradients_so.F index b374b1b6a4..23c9852b3f 100644 --- a/src/nwdft/so_dft/dft_gradients_so.F +++ b/src/nwdft/so_dft/dft_gradients_so.F @@ -491,9 +491,7 @@ c if (.not.status) & call errquit('dft_gradients_so: could not alloc j & hessian', 1, MA_ERR) - if (bgj_print() .gt. 0) - & write(6,*)'*** In dft_gradients_so: calling j_hessian' - call j_hessian(iga_dens, log_mb(k_act), nactive, + call j_hessian(rtdb,iga_dens, log_mb(k_act), nactive, & dbl_mb(k_hess)) status = MA_pop_stack(l_hess) if (.not.status) call @@ -530,8 +528,6 @@ c!!! call int_app_set_no_texas(rtdb) c c Allocate temp GA's for RHS c - if (bgj_print() .gt. 0) - & write(*,*)'*** j cpks rhs test: nactive =',nactive if (nat.gt.100) & call errquit('dft_gradients_so: & dimension error in test',0, UNKNOWN_ERR) @@ -546,9 +542,7 @@ c endif enddo - if (bgj_print() .gt. 0) - & write(6,*)'*** In dft_gradients_so: calling j_cpks_rhs' - call j_cpks_rhs(iga_dens, log_mb(k_act), nactive, g_rhs) + call j_cpks_rhs(rtdb,iga_dens, log_mb(k_act), nactive, g_rhs) do i = 1, nat if (log_mb(k_act+i-1)) then diff --git a/src/nwdft/xc/setACmat.F b/src/nwdft/xc/setACmat.F index 22c6c93d45..f3638f6349 100644 --- a/src/nwdft/xc/setACmat.F +++ b/src/nwdft/xc/setACmat.F @@ -193,20 +193,6 @@ c enddo endif c -#if 0 - if (bgj_print() .gt. 1) then - write(LuOut,*) ' setACmat: AMAT out' - call output(amat, 1, nq, 1, ipol, nq, ipol, 1) - if (grad) then - write(LuOut,*) ' setACmat: CMAT out ',xform_Cmat - call output(cmat, 1, nq, 1, 3*ipol, nq, 3*ipol, 1) - endif - if (kske) then - write(LuOut,*) ' setACmat: MMAT out' - call output(mmat, 1, nq, 1, ipol, nq, ipol, 1) - endif - endif -#endif c #if defined(SECOND_DERIV) || defined(THIRD_DERIV) do ii = 1, NCOL_AMAT2 @@ -228,16 +214,6 @@ c enddo enddo endif -#if 0 - if (bgj_print() .gt. 1) then - write(LuOut,*) ' setACmat_d2: AMAT2 out' - call output(amat2, 1, nq, 1, NCOL_AMAT2, nq, NCOL_AMAT2, 1) - if (grad) then - write(LuOut,*) ' setACmat_d2: CMAT2 out' - call output(cmat2, 1, nq, 1, NCOL_CMAT2, nq, NCOL_CMAT2, 1) - endif - endif -#endif #endif c #ifdef THIRD_DERIV diff --git a/src/nwdft/xc/xc_kt1.F b/src/nwdft/xc/xc_kt1.F index 6cb1363f60..65fcefa558 100644 --- a/src/nwdft/xc/xc_kt1.F +++ b/src/nwdft/xc/xc_kt1.F @@ -1,228 +1,228 @@ -c -c this is the gradient correction term by Keal and Tozer, -c which can be used on its own (as in the KT1 functional), -c or forms part of the SSB-D functional -c -c it never includes LDA !! -c (this is taken care of somewhere else) -c -c note that even though the energy is assigned here to the -c exchange, this gradient correction is strictly speaking -c NOT an exchange functional ! -c -c KT1/KT2 reference: -c T.W. Keal, D.J. Tozer, JCP 2006, 119, 3015 -c SSB-D reference: -c M. Swart, M. Sola, F.M. Bickelhaupt, JCP 2009, 131, 094103 -c -#ifndef SECOND_DERIV - Subroutine xc_kt1(tol_rho, fac, rho, delrho, - & Amat, Cmat, nq, ipol, Ex, qwght,ldew,func) -#else - Subroutine xc_kt1_d2(tol_rho, fac, rho, delrho, - & Amat, Amat2, Cmat, Cmat2, nq, ipol, - & Ex, qwght,ldew,func) -#endif -c -C$Id$ -c - implicit none -c -#include "dft2drv.fh" -c - double precision tol_rho, fac, Ex - integer nq, ipol - logical ldew - double precision func(*) ! value of the functional [output] -c -c Charge Density -c - double precision rho(nq,ipol*(ipol+1)/2) -c -c Charge Density Gradient -c - double precision delrho(nq,3,ipol) -c -c Quadrature Weights -c - double precision qwght(nq) -c -c Sampling Matrices for the XC Potential -c - double precision Amat(nq,ipol), Cmat(nq,*) -c -#ifdef SECOND_DERIV -c -c Second Derivatives of the Exchange Energy Functional -c - double precision Amat2(nq,NCOL_AMAT2), Cmat2(nq,NCOL_CMAT2) -#endif -c - double precision DELTA, GAMKT - Parameter (DELTA = 0.1D0, GAMKT= -0.006d0) -c -c References: -c -c Keal, Tozer, JCP 119, 3015 (2003), JCP 121, 5654 (2004) -c Swart, Sola, Bickelhaupt, JCP 131, XXXX (2009) -c Johnson, Gill & Pople, J. Chem. Phys. 98, 5612 (1993) -c -c*************************************************************************** -c - integer n - double precision hrho - double precision rho13, rho43, gamma, g, gdenom, gdenom2 -#ifdef SECOND_DERIV - double precision rho23, rhom23, gdenom3 -#endif -c -c NOTE: the gamma from the KT1 formulation is here called -c gamkt, gamma is in NWChem reserved for grad**2 -c - if (ipol.eq.1) then -c -c ======> SPIN-RESTRICTED <====== -c - do 10 n = 1, nq - if (rho(n,1).lt.tol_rho) goto 10 -c -c Spin alpha: -c - hrho = 0.5d0*rho(n,1) - rho13 = hrho**(1.d0/3.d0) - rho43 = rho13*hrho - gamma = delrho(n,1,1)*delrho(n,1,1) + - & delrho(n,2,1)*delrho(n,2,1) + - & delrho(n,3,1)*delrho(n,3,1) - if (dsqrt(gamma).gt.tol_rho) then - gamma = 0.25d0 * gamma - else - goto 10 - endif -c - gdenom = 1.d0 / (rho43 + DELTA) - gdenom2 = gdenom*gdenom - g = GAMKT * gamma * gdenom -c - Ex = Ex + 2.d0*g*qwght(n)*fac - if (ldew) func(n) = func(n) + 2.d0*g*fac - Amat(n,1) = Amat(n,1) - (4d0/3d0)*GAMKT*gamma*rho13* - & fac*gdenom2 - Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + GAMKT*gdenom*fac -c -#ifdef SECOND_DERIV - rho23 = rho13*rho13 - rhom23 = rho13 / (0.5d0*rho(n,1)) - gdenom3 = gdenom2*gdenom -c - Amat2(n,D2_RA_RA) = Amat2(n,D2_RA_RA) + (4d0/3d0)*GAMKT* - & gamma*(rho23*7d0/3d0 - DELTA*rhom23/3d0)*gdenom3*fac - Cmat2(n,D2_RA_GAA) = Cmat2(n,D2_RA_GAA) - & - (4d0/3d0)*GAMKT*rho13*gdenom2*fac -c -c second derivative w.r.t. gamma is zero ! -c (by construction) -c therefore, nothing added to Cmat2(n,D2_GAA_GAA) -c -#endif -c - 10 continue -c - else -c -c ======> SPIN-UNRESTRICTED <====== -c - do 20 n = 1, nq - if (rho(n,1).lt.tol_rho) goto 20 - if (rho(n,2).lt.tol_rho) goto 25 -c -c Spin alpha: -c - rho13 = rho(n,2)**(1.d0/3.d0) - rho43 = rho13*rho(n,2) - gamma = delrho(n,1,1)*delrho(n,1,1) + - & delrho(n,2,1)*delrho(n,2,1) + - & delrho(n,3,1)*delrho(n,3,1) - if (dsqrt(gamma).lt.tol_rho) then - goto 25 - endif -c - gdenom = 1d0 / (rho43 + DELTA) - gdenom2 = gdenom*gdenom - g = GAMKT * gamma * gdenom -c - Ex = Ex + g*qwght(n)*fac - if (ldew) func(n) = func(n) + g*fac - Amat(n,1) = Amat(n,1) - (4d0/3d0)*GAMKT*gamma*rho13* - & gdenom2*fac - Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + GAMKT*gdenom*fac -c -#ifdef SECOND_DERIV - rho23 = rho13*rho13 - rhom23 = rho13 / rho(n,2) - gdenom3 = gdenom2*gdenom -c - Amat2(n,D2_RA_RA) = Amat2(n,D2_RA_RA) + (4d0/3d0)*GAMKT* - & gamma*(rho23*7d0/3d0 - DELTA*rhom23/3d0)*gdenom3*fac - Cmat2(n,D2_RA_GAA) = Cmat2(n,D2_RA_GAA) - & - (4d0/3d0)*GAMKT*rho13*gdenom2*fac -c -c second derivative w.r.t. gamma is zero ! -c (by construction) -c therefore, nothing added to Cmat2(n,D2_GAA_GAA) -#endif -c - 25 continue -c -c Spin beta: -c - if (rho(n,3).lt.tol_rho) goto 20 -c - rho13 = rho(n,3)**(1.d0/3.d0) - rho43 = rho13*rho(n,3) - gamma = delrho(n,1,2)*delrho(n,1,2) + - & delrho(n,2,2)*delrho(n,2,2) + - & delrho(n,3,2)*delrho(n,3,2) - if (dsqrt(gamma).lt.tol_rho) then - goto 20 - endif -c - gdenom = 1d0 / (rho43 + DELTA) - gdenom2 = gdenom*gdenom - g = GAMKT * gamma * gdenom -c - Ex = Ex + g*qwght(n)*fac - if (ldew) func(n) = func(n) + g*fac - Amat(n,2) = Amat(n,2) - (4d0/3d0)*GAMKT*gamma*rho13* - & fac*gdenom2 - Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + GAMKT*gdenom*fac -c -#ifdef SECOND_DERIV - rho23 = rho13*rho13 - rhom23 = rho13 / rho(n,3) - gdenom3 = gdenom2*gdenom -c - Amat2(n,D2_RB_RB) = Amat2(n,D2_RB_RB) + (4d0/3d0)*GAMKT* - & gamma*(rho23*7d0/3d0 - DELTA*rhom23/3d0)*gdenom3*fac - Cmat2(n,D2_RB_GBB) = Cmat2(n,D2_RB_GBB) - & - (4d0/3d0)*GAMKT*rho13*gdenom2*fac -c -c second derivative w.r.t. gamma is zero ! -c (by construction) -c therefore, nothing added to Cmat2(n,D2_GAA_GAA) -c -#endif -c - 20 continue -c - endif -c - return - end -#ifndef SECOND_DERIV -#define SECOND_DERIV -c -c Compile source again for the 2nd derivative case -c -#include "xc_kt1.F" -#endif +c +c this is the gradient correction term by Keal and Tozer, +c which can be used on its own (as in the KT1 functional), +c or forms part of the SSB-D functional +c +c it never includes LDA !! +c (this is taken care of somewhere else) +c +c note that even though the energy is assigned here to the +c exchange, this gradient correction is strictly speaking +c NOT an exchange functional ! +c +c KT1/KT2 reference: +c T.W. Keal, D.J. Tozer, JCP 2006, 119, 3015 +c SSB-D reference: +c M. Swart, M. Sola, F.M. Bickelhaupt, JCP 2009, 131, 094103 +c +#ifndef SECOND_DERIV + Subroutine xc_kt1(tol_rho, fac, rho, delrho, + & Amat, Cmat, nq, ipol, Ex, qwght,ldew,func) +#else + Subroutine xc_kt1_d2(tol_rho, fac, rho, delrho, + & Amat, Amat2, Cmat, Cmat2, nq, ipol, + & Ex, qwght,ldew,func) +#endif +c +C$Id$ +c + implicit none +c +#include "dft2drv.fh" +c + double precision tol_rho, fac, Ex + integer nq, ipol + logical ldew + double precision func(*) ! value of the functional [output] +c +c Charge Density +c + double precision rho(nq,ipol*(ipol+1)/2) +c +c Charge Density Gradient +c + double precision delrho(nq,3,ipol) +c +c Quadrature Weights +c + double precision qwght(nq) +c +c Sampling Matrices for the XC Potential +c + double precision Amat(nq,ipol), Cmat(nq,*) +c +#ifdef SECOND_DERIV +c +c Second Derivatives of the Exchange Energy Functional +c + double precision Amat2(nq,NCOL_AMAT2), Cmat2(nq,NCOL_CMAT2) +#endif +c + double precision DELTA, GAMKT + Parameter (DELTA = 0.1D0, GAMKT= -0.006d0) +c +c References: +c +c Keal, Tozer, JCP 119, 3015 (2003), JCP 121, 5654 (2004) +c Swart, Sola, Bickelhaupt, JCP 131, XXXX (2009) +c Johnson, Gill & Pople, J. Chem. Phys. 98, 5612 (1993) +c +c*************************************************************************** +c + integer n + double precision hrho + double precision rho13, rho43, gamma, g, gdenom, gdenom2 +#ifdef SECOND_DERIV + double precision rho23, rhom23, gdenom3 +#endif +c +c NOTE: the gamma from the KT1 formulation is here called +c gamkt, gamma is in NWChem reserved for grad**2 +c + if (ipol.eq.1) then +c +c ======> SPIN-RESTRICTED <====== +c + do 10 n = 1, nq + if (rho(n,1).lt.tol_rho) goto 10 +c +c Spin alpha: +c + hrho = 0.5d0*rho(n,1) + rho13 = hrho**(1.d0/3.d0) + rho43 = rho13*hrho + gamma = delrho(n,1,1)*delrho(n,1,1) + + & delrho(n,2,1)*delrho(n,2,1) + + & delrho(n,3,1)*delrho(n,3,1) + if (dsqrt(gamma).gt.tol_rho) then + gamma = 0.25d0 * gamma + else + goto 10 + endif +c + gdenom = 1.d0 / (rho43 + DELTA) + gdenom2 = gdenom*gdenom + g = GAMKT * gamma * gdenom +c + Ex = Ex + 2.d0*g*qwght(n)*fac + if (ldew) func(n) = func(n) + 2.d0*g*fac + Amat(n,1) = Amat(n,1) - (4d0/3d0)*GAMKT*gamma*rho13* + & fac*gdenom2 + Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + GAMKT*gdenom*fac +c +#ifdef SECOND_DERIV + rho23 = rho13*rho13 + rhom23 = rho13 / (0.5d0*rho(n,1)) + gdenom3 = gdenom2*gdenom +c + Amat2(n,D2_RA_RA) = Amat2(n,D2_RA_RA) + (4d0/3d0)*GAMKT* + & gamma*(rho23*7d0/3d0 - DELTA*rhom23/3d0)*gdenom3*fac + Cmat2(n,D2_RA_GAA) = Cmat2(n,D2_RA_GAA) + & - (4d0/3d0)*GAMKT*rho13*gdenom2*fac +c +c second derivative w.r.t. gamma is zero ! +c (by construction) +c therefore, nothing added to Cmat2(n,D2_GAA_GAA) +c +#endif +c + 10 continue +c + else +c +c ======> SPIN-UNRESTRICTED <====== +c + do 20 n = 1, nq + if (rho(n,1).lt.tol_rho) goto 20 + if (rho(n,2).lt.tol_rho) goto 25 +c +c Spin alpha: +c + rho13 = rho(n,2)**(1.d0/3.d0) + rho43 = rho13*rho(n,2) + gamma = delrho(n,1,1)*delrho(n,1,1) + + & delrho(n,2,1)*delrho(n,2,1) + + & delrho(n,3,1)*delrho(n,3,1) + if (dsqrt(gamma).lt.tol_rho) then + goto 25 + endif +c + gdenom = 1d0 / (rho43 + DELTA) + gdenom2 = gdenom*gdenom + g = GAMKT * gamma * gdenom +c + Ex = Ex + g*qwght(n)*fac + if (ldew) func(n) = func(n) + g*fac + Amat(n,1) = Amat(n,1) - (4d0/3d0)*GAMKT*gamma*rho13* + & gdenom2*fac + Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + GAMKT*gdenom*fac +c +#ifdef SECOND_DERIV + rho23 = rho13*rho13 + rhom23 = rho13 / rho(n,2) + gdenom3 = gdenom2*gdenom +c + Amat2(n,D2_RA_RA) = Amat2(n,D2_RA_RA) + (4d0/3d0)*GAMKT* + & gamma*(rho23*7d0/3d0 - DELTA*rhom23/3d0)*gdenom3*fac + Cmat2(n,D2_RA_GAA) = Cmat2(n,D2_RA_GAA) + & - (4d0/3d0)*GAMKT*rho13*gdenom2*fac +c +c second derivative w.r.t. gamma is zero ! +c (by construction) +c therefore, nothing added to Cmat2(n,D2_GAA_GAA) +#endif +c + 25 continue +c +c Spin beta: +c + if (rho(n,3).lt.tol_rho) goto 20 +c + rho13 = rho(n,3)**(1.d0/3.d0) + rho43 = rho13*rho(n,3) + gamma = delrho(n,1,2)*delrho(n,1,2) + + & delrho(n,2,2)*delrho(n,2,2) + + & delrho(n,3,2)*delrho(n,3,2) + if (dsqrt(gamma).lt.tol_rho) then + goto 20 + endif +c + gdenom = 1d0 / (rho43 + DELTA) + gdenom2 = gdenom*gdenom + g = GAMKT * gamma * gdenom +c + Ex = Ex + g*qwght(n)*fac + if (ldew) func(n) = func(n) + g*fac + Amat(n,2) = Amat(n,2) - (4d0/3d0)*GAMKT*gamma*rho13* + & fac*gdenom2 + Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + GAMKT*gdenom*fac +c +#ifdef SECOND_DERIV + rho23 = rho13*rho13 + rhom23 = rho13 / rho(n,3) + gdenom3 = gdenom2*gdenom +c + Amat2(n,D2_RB_RB) = Amat2(n,D2_RB_RB) + (4d0/3d0)*GAMKT* + & gamma*(rho23*7d0/3d0 - DELTA*rhom23/3d0)*gdenom3*fac + Cmat2(n,D2_RB_GBB) = Cmat2(n,D2_RB_GBB) + & - (4d0/3d0)*GAMKT*rho13*gdenom2*fac +c +c second derivative w.r.t. gamma is zero ! +c (by construction) +c therefore, nothing added to Cmat2(n,D2_GAA_GAA) +c +#endif +c + 20 continue +c + endif +c + return + end +#ifndef SECOND_DERIV +#define SECOND_DERIV +c +c Compile source again for the 2nd derivative case +c +#include "xc_kt1.F" +#endif diff --git a/src/nwpw/pspw/lib/coulomb/coulomb.F b/src/nwpw/pspw/lib/coulomb/coulomb.F index f5d4225af0..5816f002f7 100644 --- a/src/nwpw/pspw/lib/coulomb/coulomb.F +++ b/src/nwpw/pspw/lib/coulomb/coulomb.F @@ -68,8 +68,9 @@ c > + i+1 > + dbl_mb(G(2)+i-1)*dbl_mb(G(2)+i-1) > + dbl_mb(G(3)+i-1)*dbl_mb(G(3)+i-1) ) - if (((pzero.eq.taskid) .and. (i.eq.zero)).or. - E (abs(gg) .lt.toll)) then + if ((abs(gg) .lt.toll)) then + dbl_mb(tmp1(1)+i-1) = 0.0d0 + elseif (((pzero.eq.taskid) .and. (i.eq.zero))) then dbl_mb(tmp1(1)+i-1) = 0.0d0 else dbl_mb(tmp1(1)+i-1) = fourpi/gg diff --git a/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/vdw-DF.F b/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/vdw-DF.F index 3a5c2393c7..8a3c0a2815 100644 --- a/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/vdw-DF.F +++ b/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/vdw-DF.F @@ -393,7 +393,7 @@ nthr = Parallel_nthreads() do i=tid+1,n2ft3d,nthr - rho(i) = dn(i,1)+dn(1,ispin)+dncut + rho(i) = dn(i,1)+dn(i,ispin)+dncut end do !$OMP BARRIER diff --git a/src/nwxc/maxima/bin/call_subroutine.py b/src/nwxc/maxima/bin/call_subroutine.py index d9989b290d..beab8144c5 100755 --- a/src/nwxc/maxima/bin/call_subroutine.py +++ b/src/nwxc/maxima/bin/call_subroutine.py @@ -189,7 +189,7 @@ def find_code_skeleton_type(lines,subr_lines): autoxc-Ds generated subroutine. """ (lineno_start,lineno_end) = subr_lines - pattern = re.compile("if \(taua\.gt\.tol_rho\) then") + pattern = re.compile(r"if \(taua\.gt\.tol_rho\) then") subr_type = type_autoxc line = lineno_start while line <= lineno_end: @@ -210,14 +210,14 @@ def find_autoxc_code_skeleton(lines,subr_lines): ifstart = -1 ifend = -1 # - pattern = re.compile("if \(rhoa\.gt\.tol_rho\) then") + pattern = re.compile(r"if \(rhoa\.gt\.tol_rho\) then") while line <= lineno_end: if pattern.search(lines[line]): ifstart = line+1 break line += 1 # - pattern = re.compile("endif ! rhoa\.gt\.tol_rho") + pattern = re.compile(r"endif ! rhoa\.gt\.tol_rho") while line <= lineno_end: if pattern.search(lines[line]): ifend = line-1 @@ -232,14 +232,14 @@ def find_autoxc_code_skeleton(lines,subr_lines): ifendb = -1 ifstartc = -1 ifendc = -1 - pattern = re.compile("if \(rhoa\.gt\.tol_rho\.and\.rhob\.gt\.tol_rho\) then") + pattern = re.compile(r"if \(rhoa\.gt\.tol_rho\.and\.rhob\.gt\.tol_rho\) then") while line <= lineno_end: if pattern.search(lines[line]): ifstarta = line+1 break line += 1 # - pattern = re.compile("elseif \(rhoa\.gt\.tol_rho\.and\.rhob\.le\.tol_rho\) then") + pattern = re.compile(r"elseif \(rhoa\.gt\.tol_rho\.and\.rhob\.le\.tol_rho\) then") while line <= lineno_end: if pattern.search(lines[line]): ifenda = line-1 @@ -247,7 +247,7 @@ def find_autoxc_code_skeleton(lines,subr_lines): break line += 1 # - pattern = re.compile("elseif \(rhoa\.le\.tol_rho\.and\.rhob\.gt\.tol_rho\) then") + pattern = re.compile(r"elseif \(rhoa\.le\.tol_rho\.and\.rhob\.gt\.tol_rho\) then") while line <= lineno_end: if pattern.search(lines[line]): ifendb = line-1 @@ -255,7 +255,7 @@ def find_autoxc_code_skeleton(lines,subr_lines): break line += 1 # - pattern = re.compile("endif ! rhoa\.gt\.tol_rho\.and\.rhob\.gt\.tol_rho") + pattern = re.compile(r"endif ! rhoa\.gt\.tol_rho\.and\.rhob\.gt\.tol_rho") while line <= lineno_end: if pattern.search(lines[line]): ifendc = line-1 @@ -281,14 +281,14 @@ def find_autoxcDs_code_skeleton(lines,subr_lines): ifstartb = -1 ifendb = -1 # - pattern = re.compile("if \(taua\.gt\.tol_rho\) then") + pattern = re.compile(r"if \(taua\.gt\.tol_rho\) then") while line <= lineno_end: if pattern.search(lines[line]): ifstarta = line+1 break line += 1 # - pattern = re.compile("else") + pattern = re.compile(r"else") while line <= lineno_end: if pattern.search(lines[line]): ifenda = line-1 @@ -296,7 +296,7 @@ def find_autoxcDs_code_skeleton(lines,subr_lines): break line += 1 # - pattern = re.compile("endif") + pattern = re.compile(r"endif") while line <= lineno_end: if pattern.search(lines[line]): ifendb = line-1 @@ -315,14 +315,14 @@ def find_autoxcDs_code_skeleton(lines,subr_lines): ifendc = -1 ifstartd = -1 ifendd = -1 - pattern = re.compile("if \(taua\.gt\.tol_rho\.and\.taub\.gt\.tol_rho\) then") + pattern = re.compile(r"if \(taua\.gt\.tol_rho\.and\.taub\.gt\.tol_rho\) then") while line <= lineno_end: if pattern.search(lines[line]): ifstarta = line+1 break line += 1 # - pattern = re.compile("elseif \(taua\.gt\.tol_rho\.and\.taub\.le\.tol_rho\) then") + pattern = re.compile(r"elseif \(taua\.gt\.tol_rho\.and\.taub\.le\.tol_rho\) then") while line <= lineno_end: if pattern.search(lines[line]): ifenda = line-1 @@ -330,7 +330,7 @@ def find_autoxcDs_code_skeleton(lines,subr_lines): break line += 1 # - pattern = re.compile("elseif \(taua\.le\.tol_rho\.and\.taub\.gt\.tol_rho\) then") + pattern = re.compile(r"elseif \(taua\.le\.tol_rho\.and\.taub\.gt\.tol_rho\) then") while line <= lineno_end: if pattern.search(lines[line]): ifendb = line-1 @@ -340,7 +340,7 @@ def find_autoxcDs_code_skeleton(lines,subr_lines): # # needed because "else" is a substring of "elseif ..." line = ifstartc - pattern = re.compile("else") + pattern = re.compile(r"else") while line <= lineno_end: if pattern.search(lines[line]): ifendc = line-1 @@ -348,7 +348,7 @@ def find_autoxcDs_code_skeleton(lines,subr_lines): break line += 1 # - pattern = re.compile("endif") + pattern = re.compile(r"endif") while line <= lineno_end: if pattern.search(lines[line]): ifendd = line-1 @@ -368,7 +368,7 @@ def find_type_declaration_insertion_point(lines,subr_lines): subroutine calls can be inserted. """ (lineno_start,lineno_end) = subr_lines - pattern = re.compile("#include \"nwxc_param.fh\"") + pattern = re.compile(r"#include \"nwxc_param.fh\"") line_insert = -1 line = lineno_start while line <= lineno_end: @@ -412,7 +412,7 @@ def collect_subroutine_calls(lines,ifbranch_lines): """ (lineno_start,lineno_end) = ifbranch_lines dict = {} - pattern = re.compile("nwxc") + pattern = re.compile(r"nwxc") line = lineno_start while line <= lineno_end: if pattern.search(lines[line]): @@ -640,8 +640,8 @@ def find_max_order_diff(lines,subr_lines): (lineno_start,lineno_end) = subr_lines aline = lines[lineno_start] orderdiff = 0 - pattern_d2 = re.compile("_d2\(") - pattern_d3 = re.compile("_d3\(") + pattern_d2 = re.compile(r"_d2\(") + pattern_d3 = re.compile(r"_d3\(") if pattern_d2.search(aline): orderdiff = 2 elif pattern_d3.search(aline): @@ -740,9 +740,9 @@ def find_varname(dict,diffstr): #DEBUG lengthl = len(list) if num == lengthl: - sys.stdout.write("entity %s not found\n"%callref) + sys.stdout.write(r"entity %s not found\n"%callref) for jj in range(0,length): - sys.stdout.write("list %d: %s\n"%(jj,list[jj])) + sys.stdout.write(r"list %d: %s\n"%(jj,list[jj])) sys.exit(10) # num is now the variable set number lengthd = len(data) @@ -764,8 +764,8 @@ def find_varname(dict,diffstr): #print "find_varname: orderdiff:",orderdiff #DEBUG # orderdiff is now the order of differentiation - patternc = re.compile("gamma") - patternt = re.compile("tau") + patternc = re.compile(r"gamma") + patternt = re.compile(r"tau") var_func = func_lda if lengthd >= 3: if patternc.match(data[1]): @@ -909,7 +909,7 @@ def find_indent(line): Given a line of source code work the indentation out and return a string containing as many spaces as the indentation. """ - pattern = re.compile("\s*") + pattern = re.compile(r"\s*") obj = pattern.match(line) indent = obj.group() return indent @@ -919,13 +919,13 @@ def find_var_in_line(line,var_name): Find all locations where the variable given by "var_name" is used. The locations are stored in a list which is returned. """ - patterne = re.compile(" = ") + patterne = re.compile(r" = ") # If var_name = t2 we need to make sure we do not replace # cmat2 as well. Patternw is needed to achieve that. So we look for # t2 as well at2, if the end-points are equal the string found does # not match the variable t2. patternv = re.compile(var_name+"[^0-9]") - patternw = re.compile("a"+var_name+"[^0-9]") + patternw = re.compile(r"a"+var_name+"[^0-9]") aline = line+" " found = patterne.search(aline) list = [] @@ -952,7 +952,7 @@ def expand_var_in_line(line,list): Here we expand the tuples in the list to cover these strings in full. The list with updated tuples is returned. """ - pattern = re.compile("\)") + pattern = re.compile(r"\)") item = 0 length = len(list) while item < length: @@ -1006,7 +1006,7 @@ def rewrap_line(longline): conform the Fortran77 standard. The chunks are written to standard output. In addition we do not want to break the line in the middle of numbers. """ - pattern = re.compile("\S") + pattern = re.compile(r"\S") i = (pattern.search(longline)).start() indent = longline[:i] indent = indent[:5]+"+"+indent[7:]+" " diff --git a/src/nwxc/maxima/bin/rewrap.py b/src/nwxc/maxima/bin/rewrap.py index d21f3109db..bedde95030 100755 --- a/src/nwxc/maxima/bin/rewrap.py +++ b/src/nwxc/maxima/bin/rewrap.py @@ -39,18 +39,18 @@ def rewrap_line(longline): while len(longline)-1 > 72: i = -1 # wrap before * / ( ) + or - - i = max(i,rfind(longline,"+",0,71)) - i = max(i,rfind(longline,"-",0,71)) - i = max(i,rfind(longline,"/",0,71)) - i = max(i,rfind(longline,"\,",0,70)) - i = max(i,rfind(longline,", ",0,70)) - i = max(i,rfind(longline,"\it",0,69)) - i = max(i,rfind(longline,"\rho",0,68)) - i = max(i,rfind(longline,"\sigma",0,66)) - i = max(i,rfind(longline,"\tau",0,68)) - i = max(i,rfind(longline,"\left",0,67)) - i = max(i,rfind(longline,"\over",0,67)) - i = max(i,rfind(longline,"\right",0,66)) + i = max(i,rfind(longline,r"+",0,71)) + i = max(i,rfind(longline,r"-",0,71)) + i = max(i,rfind(longline,r"/",0,71)) + i = max(i,rfind(longline,r"\,",0,70)) + i = max(i,rfind(longline,r", ",0,70)) + i = max(i,rfind(longline,r"\it",0,69)) + i = max(i,rfind(longline,r"\rho",0,68)) + i = max(i,rfind(longline,r"\sigma",0,66)) + i = max(i,rfind(longline,r"\tau",0,68)) + i = max(i,rfind(longline,r"\left",0,67)) + i = max(i,rfind(longline,r"\over",0,67)) + i = max(i,rfind(longline,r"\right",0,66)) if i == -1: sys.stderr.write("No sensible break point found in:\n") sys.stderr.write(longline) diff --git a/src/property/GNUmakefile b/src/property/GNUmakefile index 52145a27dc..be24fcbcac 100644 --- a/src/property/GNUmakefile +++ b/src/property/GNUmakefile @@ -65,6 +65,7 @@ localization_driver.o \ ibo_localization.o \ pm_localization.o \ + fb_localization.o \ hnd_vec_write.o \ giao_b1_movecs_tools.o \ aor_r1_beta_anl_tools.o\ diff --git a/src/property/fb_localization.F b/src/property/fb_localization.F new file mode 100644 index 0000000000..6171bc87c5 --- /dev/null +++ b/src/property/fb_localization.F @@ -0,0 +1,187 @@ + subroutine fb_localization(rtdb,geom,basis, + N nbf,nmo,nocc,nvir, + L ltyp, + G g_movecs) + implicit none +#include "errquit.fh" +#include "mafdecls.fh" +#include "global.fh" +#include "msgids.fh" +#include "geom.fh" +#include "rtdb.fh" +#include "bas.fh" +#include "util.fh" +#include "stdio.fh" + integer rtdb,geom,basis, + N nbf,nmo,nocc,nvir + character*3 ltyp + integer g_movecs +c + integer g_uc(4),g_smat,g_sc + integer nloc + integer l_sc, k_sc, l_c, k_c + integer l_iloc, k_iloc + integer l_dip(3), k_dip(3) + integer i,i_in + character*(15) pname + double precision sumd2,dx,dy,dz,rtmp + integer ga_create_atom_blocked + external ga_create_atom_blocked + logical debug + debug=.false. +c +c ================= +c Boys localization +c ================= + pname = 'fb_localization' + + do i = 1,4 + if (.not. ga_create(MT_DBL, nbf, nbf, 'uc', + $ nbf, 0, g_uc(i))) call errquit(pname//': uc' + & ,i,GA_ERR) + call ga_zero(g_uc(i)) + end do + + +c dipole moment AO matrices -> uc(1) - uc(3) + call int_dip_ga(basis, basis, g_uc(1), g_uc(2), g_uc(3)) + + +c calculate dipole-AO times C (mo-coeffs), store in uc(i) + if (.not. ga_create(MT_DBL, nbf, nmo, 'sc', + $ nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR) + do i = 1, 3 + call ga_dgemm('n', 'n', nbf, nmo, nbf, + $ 1.0d0, g_uc(i), g_movecs, 0.0d0, g_sc) + call ga_copy_patch('n',g_sc,1,nbf,1,nmo,g_uc(i),1,nbf,1,nmo) + end do + +c AO Overlap Matrix S: + + g_smat = ga_create_atom_blocked(geom, basis, 'loc:smat') + call ga_zero(g_smat) + call int_1e_ga(basis, basis, g_smat, 'overlap', .false.) + +c store S C in array uc(4) + call ga_dgemm('n', 'n', nbf, nmo, nbf, + $ 1.0d0, g_smat, g_movecs, 0.0d0, g_uc(4)) + +c + if (.not. ma_push_get(mt_dbl, 8*nbf, 'sc', l_sc, k_sc)) + $ call errquit(pname//': ma for sc', 0, MA_ERR) + if (.not. ma_push_get(mt_dbl, 2*nbf, 'c', l_c, k_c)) + $ call errquit(pname//': ma for c', 0, MA_ERR) + + if (.not. ma_push_get(mt_int, nmo, 'iloc', l_iloc, + & k_iloc)) call errquit(pname//': loc:iloc', 1, MA_ERR) + + if (debug) write(luout,*) 'MA c, sc complete' + +c localize core and occupied orbitals: + + if (ltyp.eq.'occ') then + do i = 1, nocc + int_mb(k_iloc - 1 + i) = i +c iloc(i) = i + enddo + nloc = nocc + else if (ltyp.eq.'vir') then + + do i = nocc+1, nmo + int_mb(k_iloc - 1 - nocc + i) = i +c iloc(i-nocc) = i + end do + nloc = nmo - nocc + endif + +c calculate orbital centroids and determine B2 = the sum of +c square distances of the centroids from the coordinate origin. +c The Boys localization maximizes B2. +c we can use g_sc as a temp array as it is not further used + + if (.not. ga_destroy(g_sc)) call errquit( + & pname//': error destroying g_sc',0, GA_ERR) + if (.not. ga_create(MT_DBL, nmo, nmo, 'sc', + $ nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR) + + do i = 1,3 + if (.not. ma_push_get(mt_dbl, nmo, 'sc', l_dip(i), k_dip(i))) + $ call errquit(pname//': ma for dip', i, MA_ERR) + end do + + do i = 1,3 + call ga_zero(g_sc) + call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, + & g_uc(i), 0.0d0, g_sc) + call ga_get_diagonal(g_sc, dbl_mb(k_dip(i))) + end do + + + do i = 3,1,-1 + if (.not. ma_pop_stack(l_dip(i))) call errquit( + & pname//': error MA pop dip',i, MA_ERR) + end do + +c jochen: comment: +c the Boys localization routine was already available +c in nwchem + call localizeFB(basis, dbl_mb(k_c), dbl_mb(k_sc), + $ nloc, int_mb(k_iloc), nbf, nmo, g_movecs, g_uc) + +c calculate orbital centroids again and print information + + do i = 1,3 + if (.not. ma_push_get(mt_dbl, nmo, 'sc', l_dip(i), k_dip(i))) + $ call errquit(pname//': ma for dip', i, MA_ERR) + end do + + do i = 1,3 + call ga_zero(g_sc) + call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, + & g_uc(i), 0.0d0, g_sc) + call ga_get_diagonal(g_sc, dbl_mb(k_dip(i))) + end do + + if (ga_nodeid().eq.0) then + write (luout,'(/t6,a,t15,a,t27,a,t39,a,t49,a)') + & '#','','','','**2' + write (luout,'(1x,53(''-''))') + end if + sumd2 = 0.0d0 + do i_in = 1,nloc + i=int_mb(k_iloc + i_in -1) + dx = dbl_mb(k_dip(1) + i-1) + dy = dbl_mb(k_dip(2) + i-1) + dz = dbl_mb(k_dip(3) + i-1) + rtmp = dx**2 + dy**2 + dz**2 + sumd2 = sumd2 + rtmp + if (ga_nodeid().eq.0) then + write (luout,'(1x,i5,4f12.4)') i,dx,dy,dz,rtmp + end if + end do +c if (ga_nodeid().eq.0) then +c write (luout,'(1x,a,2f12.4)') 'B2 after localization, av:', +c & sumd2, sumd2/float(nloc) +c end if + + if (.not. ma_chop_stack(l_dip(1))) call errquit( + & pname//': error MA pop dip',i, MA_ERR) + +c clean up temp arrays: + + if (.not. ga_destroy(g_sc)) call errquit( + & pname//': error destroying g_sc',0, GA_ERR) + + if (.not. ma_chop_stack(l_sc)) call errquit( + & pname//': error MA pop sc',0, MA_ERR) + + do i = 1, 4 + if (.not. ga_destroy(g_uc(i))) + & call errquit(pname//': error destroying uc',i, GA_ERR) + end do + +c smat not needed anymore + if (.not. ga_destroy(g_smat)) call errquit( + & pname//': error destroying g_smat',0, GA_ERR) + return + end diff --git a/src/property/hnd_gshift_zora.F b/src/property/hnd_gshift_zora.F index 9435168613..e149f28f37 100644 --- a/src/property/hnd_gshift_zora.F +++ b/src/property/hnd_gshift_zora.F @@ -1071,11 +1071,6 @@ c Print out tensor information, and write to Ecce file if necessary call ecce_print_module_entry('nmr') do iatom = 1, sh_atom ioff = (iatom-1)*9 - if (.not. geom_cent_get(geom, int_mb(k_tmp+iatom-1), tag, - & dbl_mb(k_xyz), dbl_mb(k_zan))) call - & errquit('hnd_gshift: geom_cent_tag failed',0,GEOM_ERR) - if (.not. geom_tag_to_element(tag, symbol, element, atn)) call - & errquit('hnd_gshift: geom_tag_to_element failed',0,GEOM_ERR) c c Print tensor pieces and sum for total shielding tensor diff --git a/src/property/localization_driver.F b/src/property/localization_driver.F index b8b11ef6d5..f7d83a0920 100644 --- a/src/property/localization_driver.F +++ b/src/property/localization_driver.F @@ -395,187 +395,36 @@ c ================= c Boys localization c ================= - if (nspin.gt.1) call - & errquit(pname//': Boys loc. not supported for open shell', - & nspin, INPUT_ERR) + do ispin = 1,nspin - ispin = 1 - - if (loc_opt.gt.0) call - & errquit(pname//': Boys loc. not supported for virtuals', - & loc_opt, INPUT_ERR) - - do i = 1,4 - if (.not. ga_create(MT_DBL, nbf, nbf, 'uc', - $ nbf, 0, g_uc(i))) call errquit(pname//': uc' - & ,i,GA_ERR) - call ga_zero(g_uc(i)) - end do - - if (debug) write(luout,*) 'g_uc created' - -c dipole moment AO matrices -> uc(1) - uc(3) - call int_dip_ga(basis, basis, g_uc(1), g_uc(2), g_uc(3)) - - if (debug) write(luout,*) 'dipole done' - -c calculate dipole-AO times C (mo-coeffs), store in uc(i) - if (.not. ga_create(MT_DBL, nbf, nmo, 'sc', - $ nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR) - do i = 1, 3 - call ga_dgemm('n', 'n', nbf, nmo, nbf, - $ 1.0d0, g_uc(i), g_movecs(ispin), 0.0d0, g_sc) - call ga_copy_patch('n',g_sc,1,nbf,1,nmo,g_uc(i),1,nbf,1,nmo) - end do - - if (debug) write(luout,*) 'g_uc complete' - -c AO Overlap Matrix S: - - g_smat = ga_create_atom_blocked(geom, basis, 'loc:smat') - call ga_zero(g_smat) - call int_1e_ga(basis, basis, g_smat, 'overlap', .false.) - - if (debug) write(luout,*) 'smat done' - -c store S C in array uc(4) - call ga_dgemm('n', 'n', nbf, nmo, nbf, - $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_uc(4)) - - if (debug) write(luout,*) 'g_uc(4) done' -c - if (.not. ma_push_get(mt_dbl, 8*nbf, 'sc', l_sc, k_sc)) - $ call errquit(pname//': ma for sc', 0, MA_ERR) - if (.not. ma_push_get(mt_dbl, 8*nbf, 'c', l_c, k_c)) - $ call errquit(pname//': ma for c', 0, MA_ERR) - - if (.not. ma_push_get(mt_int, nmo, 'iloc', l_iloc, - & k_iloc)) call errquit(pname//': loc:iloc', 1, MA_ERR) - - if (debug) write(luout,*) 'MA c, sc complete' - -c localize core and occupied orbitals: - - do i = 1, nclosed(1) - int_mb(k_iloc - 1 + i) = i -c iloc(i) = i - end do - nloc = nclosed(1) - -c calculate orbital centroids and determine B2 = the sum of -c square distances of the centroids from the coordinate origin. -c The Boys localization maximizes B2. -c we can use g_sc as a temp array as it is not further used - - if (.not. ga_destroy(g_sc)) call errquit( - & pname//': error destroying g_sc',0, GA_ERR) - if (.not. ga_create(MT_DBL, nmo, nmo, 'sc', - $ nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR) - - do i = 1,3 - if (.not. ma_push_get(mt_dbl, nmo, 'sc', l_dip(i), k_dip(i))) - $ call errquit(pname//': ma for dip', i, MA_ERR) - end do - - do i = 1,3 - call ga_zero(g_sc) - call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs(ispin), - & g_uc(i), 0.0d0, g_sc) - call ga_get_diagonal(g_sc, dbl_mb(k_dip(i))) - end do - - if (ga_nodeid().eq.0) then - write (luout,'(/t6,a,t15,a,t27,a,t39,a,t49,a)') - & '#','','','','**2' - write (luout,'(1x,53(''-''))') - end if - sumd2 = 0.0d0 - do i = 1,nmo - dx = dbl_mb(k_dip(1) + i-1) - dy = dbl_mb(k_dip(2) + i-1) - dz = dbl_mb(k_dip(3) + i-1) - rtmp = dx**2 + dy**2 + dz**2 - sumd2 = sumd2 + rtmp - if (ga_nodeid().eq.0) then - write (luout,'(1x,i5,4f12.4)') i,dx,dy,dz,rtmp + if (nspin.eq.1) then + nocc = nclosed(ispin) + else if (nspin.eq.2) then + nocc = nopen(ispin) end if - end do -c if (ga_nodeid().eq.0) then -c write (luout,'(1x,a,2f12.4)') 'B2 before localization, av:', -c & sumd2, sumd2/float(nloc) -c end if + nvir = nvirt(ispin) - do i = 3,1,-1 - if (.not. ma_pop_stack(l_dip(i))) call errquit( - & pname//': error MA pop dip',i, MA_ERR) - end do - -c jochen: comment: -c the Boys localization routine was already available -c in nwchem - call localizeFB(basis, dbl_mb(k_c), dbl_mb(k_sc), - $ nloc, int_mb(k_iloc), nbf, nmo, g_movecs(ispin), g_uc) - -c calculate orbital centroids again and print information - - do i = 1,3 - if (.not. ma_push_get(mt_dbl, nmo, 'sc', l_dip(i), k_dip(i))) - $ call errquit(pname//': ma for dip', i, MA_ERR) - end do - - do i = 1,3 - call ga_zero(g_sc) - call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs(ispin), - & g_uc(i), 0.0d0, g_sc) - call ga_get_diagonal(g_sc, dbl_mb(k_dip(i))) - end do - - if (ga_nodeid().eq.0) then - write (luout,'(/t6,a,t15,a,t27,a,t39,a,t49,a)') - & '#','','','','**2' - write (luout,'(1x,53(''-''))') - end if - sumd2 = 0.0d0 - do i = 1,nmo - dx = dbl_mb(k_dip(1) + i-1) - dy = dbl_mb(k_dip(2) + i-1) - dz = dbl_mb(k_dip(3) + i-1) - rtmp = dx**2 + dy**2 + dz**2 - sumd2 = sumd2 + rtmp - if (ga_nodeid().eq.0) then - write (luout,'(1x,i5,4f12.4)') i,dx,dy,dz,rtmp + if (nspin.gt.1 .and. master) then + write(luout,"(/1x,6('=')/1x,'Spin ',i1/1x,6('='))") ispin end if - end do -c if (ga_nodeid().eq.0) then -c write (luout,'(1x,a,2f12.4)') 'B2 after localization, av:', -c & sumd2, sumd2/float(nloc) -c end if - do i = 3,1,-1 - if (.not. ma_pop_stack(l_dip(i))) call errquit( - & pname//': error MA pop dip',i, MA_ERR) - end do + if (loc_opt.eq.0 .or. loc_opt.eq.2) then -c clean up temp arrays: - - if (.not. ga_destroy(g_sc)) call errquit( - & pname//': error destroying g_sc',0, GA_ERR) - - if (.not. ma_pop_stack(l_c)) call errquit( - & pname//': error MA pop c',0, MA_ERR) - - if (.not. ma_pop_stack(l_sc)) call errquit( - & pname//': error MA pop sc',0, MA_ERR) - - do i = 1, 4 - if (.not. ga_destroy(g_uc(i))) - & call errquit(pname//': error destroying uc',i, GA_ERR) - end do - -c smat not needed anymore - if (.not. ga_destroy(g_smat)) call errquit( - & pname//': error destroying g_smat',0, GA_ERR) + ltyp = 'occ' + call fb_localization(rtdb,geom,basis, + N nbf,nmo,nocc,nvir, + L ltyp, + G g_movecs(ispin)) + end if + if (loc_opt.eq.1 .or. loc_opt.eq.2) then + ltyp = 'vir' + call fb_localization(rtdb,geom,basis, + N nbf,nmo,nocc,nvir, + L ltyp, + G g_movecs(ispin)) + end if + enddo c =============================================================== diff --git a/src/qmd/qmd_ran1.F b/src/qmd/qmd_ran1.F index 35c500a2b6..1b3c2d7be0 100644 --- a/src/qmd/qmd_ran1.F +++ b/src/qmd/qmd_ran1.F @@ -1,35 +1,35 @@ -c - double precision function qmd_ran1(idum) -c - implicit none -c - integer idum,IA,IM,IQ,IR,NTAB,NDIV - double precision AM,EPS,RNMX -c - parameter (IA=16807,IM=2147483647,AM=1./IM,IQ=127773,IR=2836, - & NTAB=32,NDIV=1+(IM-1)/NTAB,EPS=1.2e-7,RNMX=1.-EPS) -c - integer j,k,iv(NTAB),iy - save iv,iy - data iv /NTAB*0/, iy /0/ -c - if (idum.le.0.or.iy.eq.0) then - idum=max(-idum,1) - do 11 j=NTAB+8,1,-1 - k=idum/IQ - idum=IA*(idum-k*IQ)-IR*k - if (idum.lt.0) idum=idum+IM - if (j.le.NTAB) iv(j)=idum -11 continue - iy=iv(1) - endif - k=idum/IQ - idum=IA*(idum-k*IQ)-IR*k - if (idum.lt.0) idum=idum+IM - j=1+iy/NDIV - iy=iv(j) - iv(j)=idum - qmd_ran1=min(AM*iy,RNMX) -c - return - end +c + double precision function qmd_ran1(idum) +c + implicit none +c + integer idum,IA,IM,IQ,IR,NTAB,NDIV + double precision AM,EPS,RNMX +c + parameter (IA=16807,IM=2147483647,AM=1./IM,IQ=127773,IR=2836, + & NTAB=32,NDIV=1+(IM-1)/NTAB,EPS=1.2e-7,RNMX=1.-EPS) +c + integer j,k,iv(NTAB),iy + save iv,iy + data iv /NTAB*0/, iy /0/ +c + if (idum.le.0.or.iy.eq.0) then + idum=max(-idum,1) + do 11 j=NTAB+8,1,-1 + k=idum/IQ + idum=IA*(idum-k*IQ)-IR*k + if (idum.lt.0) idum=idum+IM + if (j.le.NTAB) iv(j)=idum +11 continue + iy=iv(1) + endif + k=idum/IQ + idum=IA*(idum-k*IQ)-IR*k + if (idum.lt.0) idum=idum+IM + j=1+iy/NDIV + iy=iv(j) + iv(j)=idum + qmd_ran1=min(AM*iy,RNMX) +c + return + end diff --git a/src/selci/couple.c b/src/selci/couple.c index c3b6faddfb..761e5539c6 100644 --- a/src/selci/couple.c +++ b/src/selci/couple.c @@ -33,7 +33,7 @@ static void Error(char *string, int integer) } -static void Dscal(int n, double s, double *u, int iu) +static void selci_dscal(int n, double s, double *u, int iu) /* Scale double precision vector u by s */ @@ -735,7 +735,7 @@ void FATR selci_couple_(Integer *pmulti, Integer *pns, Integer *pprint, char *pf /* Make the matrices (-1)^p sqrt(2) U(P), P=(1...m)(1...j) Note that in u we already have (-1)^m U(1...m) */ - Dscal(nf*nf, sqrt(2.0), u, 1); + selci_dscal(nf*nf, sqrt(2.0), u, 1); if (print) { (void) printf("\n(-1)^p sqrt(2) U(P), P=(1...%d)(1...%d)\n",i,1); diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index 1dc0e794b9..e6ae156de9 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -761,12 +761,12 @@ c c c <-- MN solvation models c - 9973 format(' charge correction applied to potential') + 9973 format(' charge correction applied to potential, ' + $ 'doi: 10.1021/acs.jctc.5c01368') 9972 format(' surface charge correction = ',a) 9971 format(' Cosmo: York-Karplus, doi: 10.1021/jp992097l') 9970 format(' Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799') -c TODO: describe the GEPOL modifications and publish a new article - 8870 format(' SES surface, doi: 10.1002/jcc.540151009, ??') + 8870 format(' SES surface, doi: 10.1021/acs.jctc.5c01368') 9969 format(' Using -Lebedev- grid') 9968 format(' -iangleb',I4) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 2796d07b3b..5ae16a020b 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -378,8 +378,6 @@ c cosmo_cavity = COSMO_CAVITY_VDW else if (inp_compare(.false.,'ses',token)) then cosmo_cavity = COSMO_CAVITY_SES -c use KS model by default when using SES cavity - do_cosmo_model=DO_COSMO_KS c correct potential when using SES cosmo_ptcor=.true. else diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index a24de7caff..38107e4050 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -457,6 +457,12 @@ C> "Treatment of the outlying charge in continuum solvation models", C> J. Chem. Phys. (1996) 105, pp 9972–9981, DOI: C> C> 10.1063/1.472829. +C> +C> [12] R. de P. Soares, D. Mejía-Rodriguez, E. Aprà, +C> "Recent Improvements to the NWChem COSMO Module", +C> J. Chem. Theory Comput. (2025), DOI: +C> +C> 10.1021/acs.jctc.5c01368. C> subroutine hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc, & efcc,efcs,msrf,efcz,efczz,efciat,ratm, @@ -1144,7 +1150,7 @@ c scaling factors or Lagrangian multipliers then additional c correction terms are needed to ensure the expressions agree. c c A consistent correction is to recalculate the total potential -c with the corrected charges (see Ref. [11] and cosmo_ptcor above). +c with the corrected charges (see Ref. [11,12] and cosmo_ptcor above). c After that, adjust the elec potential accordingly, with a c constant nuclear potential. This makes both formulations c agree and also makes scale and Lagrangian corrections diff --git a/src/tce/oce.py b/src/tce/oce.py index 34ff710fc0..c74f6ceb23 100644 --- a/src/tce/oce.py +++ b/src/tce/oce.py @@ -286,7 +286,7 @@ class Operator: """Returns a LaTex form of output""" show = string.join([self.type[0],"_{",repr(self.index),"}"], "") if (self.dagger == "creation"): - show = string.join([show, "^{\dagger}"], "") + show = string.join([show, r"^{\dagger}"], "") return show def duplicate(self): @@ -507,7 +507,7 @@ class Amplitude: show = string.join([show, index.texwithoutdagger()]) show = string.join([show,"}"]) if (self.conjugate): - show = string.join(["\\left(",show,"\\right)^{\\dagger}"],"") + show = string.join([r"\\left(",show,"\\right)^{\\dagger}"],"") return show def duplicate(self): @@ -845,10 +845,10 @@ class OperatorSequence: if (self.sequence): show = string.join([show, "\\langle 0 |"]) for sequence in self.sequence: - show = string.join([show, "\{"]) + show = string.join([show, r"\{"]) for operator in sequence: show = string.join([show, operator.tex()]) - show = string.join([show, "\}"]) + show = string.join([show, r"\}"]) show = string.join([show, "|0\\rangle"]) return show diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile index 74180f9684..0d0b65bee0 100644 --- a/src/tools/GNUmakefile +++ b/src/tools/GNUmakefile @@ -464,6 +464,16 @@ ifneq ($(ELPA),) else MAYBE_ELPA = --with-elpa="$(strip $(ELPA))" endif + ifneq ($(ELPA_NVIDIA),) + FFLAGS_FORGA += -DHAVE_ELPA_NVIDIA + endif + ifdef USE_OPENMP + ifneq (,$(wildcard ${HOMEBREW_PREFIX}/opt/libomp/lib/libomp.a)) + LDFLAGS_FORGA += -L$(HOMEBREW_PREFIX)/opt/libomp/lib -lomp + else + LDFLAGS_FORGA += -fopenmp + endif + endif endif ifneq ($(SCALAPACK),) @@ -594,6 +604,7 @@ ifeq ($(PE_ENV),CRAY) FFLAGS_FORGA +=-O0 -g endif + ifeq ($(GOTFREEBSD),1) UNSETFLAGS_FORGA = LDFLAGS=" " CPPFLAGS=" " LIBS=" " endif @@ -607,6 +618,9 @@ endif ifdef CXXFLAGS_FORGA MAYBE_CXXFLAGS=CXXFLAGS="$(CXXFLAGS_FORGA)" endif +ifdef LDFLAGS_FORGA + MAYBE_LDFLAGS=LDFLAGS="$(LDFLAGS_FORGA)" +endif # End conversion of env vars to configure options USE_GAGITHUB=1 ifdef USE_GASVN @@ -693,7 +707,7 @@ BUILDDIR = build INSTALLDIR = install CONFIGURE_PATH = ../$(GA_DIR)/configure TOOLDIR := $(shell pwd) -CONFIGURE_ARGS = --prefix=$(TOOLDIR)/$(INSTALLDIR) $(MAYBE_HOST) --with-tcgmsg $(MAYBE_MPI) $(MAYBE_PEIGS) --enable-underscoring --disable-mpi-tests $(MAYBE_SCALAPACK) $(MAYBE_ELPA) $(MAYBE_LAPACK) $(MAYBE_BLAS) $(MAYBE_ARMCI) $(MAYBE_CC) $(MAYBE_MPICC) $(MAYBE_CXX) $(MAYBE_MPICXX) $(MAYBE_F77) $(MAYBE_MPIF77) $(MAYBE_FFLAGS) $(MAYBE_CFLAGS) $(MAYBE_CXXFLAGS) $(MAYBE_OFFLOAD) $(MAYBE_SYSVSHMEM) $(MAYBE_EISPACK) $(UNSETFLAGS_FORGA) +CONFIGURE_ARGS = --prefix=$(TOOLDIR)/$(INSTALLDIR) $(MAYBE_HOST) --with-tcgmsg $(MAYBE_MPI) $(MAYBE_PEIGS) --enable-underscoring --disable-mpi-tests $(MAYBE_SCALAPACK) $(MAYBE_ELPA) $(MAYBE_LAPACK) $(MAYBE_BLAS) $(MAYBE_ARMCI) $(MAYBE_CC) $(MAYBE_MPICC) $(MAYBE_CXX) $(MAYBE_MPICXX) $(MAYBE_F77) $(MAYBE_MPIF77) $(MAYBE_FFLAGS) $(MAYBE_CFLAGS) $(MAYBE_CXXFLAGS) $(MAYBE_LDFLAGS) $(MAYBE_OFFLOAD) $(MAYBE_SYSVSHMEM) $(MAYBE_EISPACK) $(UNSETFLAGS_FORGA) SPACE := SPACE += STAMP_FC = $(subst /,-,$(subst $(SPACE),-,$(strip $(FC))).FC.stamp) diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github index e7a60881da..6367666d80 100755 --- a/src/tools/get-tools-github +++ b/src/tools/get-tools-github @@ -106,8 +106,8 @@ then do [[ counter -eq $max_retry ]] && echo "GA download failed!" && exit 1 sleep 2 - echo "Trying again. Try #$counter" ((counter++)) + echo "Trying again. Try #$counter" done if [ $? -ne 0 ] then @@ -202,8 +202,17 @@ fi GOTMINGW64=` $CC -dM -E - /dev/null |grep MINGW64|cut -c21 ` if [[ -d $GA_DIR ]]; then if [[ ! -f "${GA_DIR}/patched" ]]; then - echo patched + echo patching + rm -f elpa?.patch + wget https://github.com/edoapra/ga/commit/f65bcc756198b7928371e3e283f59ac525afff7a.patch -O elpa1.patch + wget https://github.com/GlobalArrays/ga/commit/20692fced41074ae7c87adb309fba4c4e8e6675e.patch -O elpa2.patch + cd ${GA_DIR} + patch -p1 < ../elpa1.patch + patch -p1 < ../elpa2.patch + cd .. touch ${GA_DIR}/patched + else + echo patched fi fi #if [ ! -z "$GOTMINGW64" ] diff --git a/src/tools/guess-mpidefs b/src/tools/guess-mpidefs index 9f96354537..48e25237f8 100755 --- a/src/tools/guess-mpidefs +++ b/src/tools/guess-mpidefs @@ -1,10 +1,10 @@ #!/usr/bin/env bash # declare -a LIST_MPIFWRAP -LIST_MPIFWRAP=( 'mpif90' 'mpifort' 'mpiifort' 'mpifc' 'mpixlf_r' 'mpixlf' 'mpif77' 'mpifrt' 'mpifrtpx' 'mpif90-mpich-mp' 'mpifort-mpich-mp' 'mpif90-openmpi-mp' 'mpifort-openmpi-mp') +LIST_MPIFWRAP=( ${MPIFC} ${MPIF90} ${MPIF77} 'mpif90' 'mpifort' 'mpiifort' 'mpifc' 'mpixlf_r' 'mpixlf' 'mpif77' 'mpifrt' 'mpifrtpx' 'mpif90-mpich-mp' 'mpifort-mpich-mp' 'mpif90-openmpi-mp' 'mpifort-openmpi-mp') export LIST_MPIFWRAP declare -a LIST_MPICWRAP -LIST_MPICWRAP=( 'mpicc' 'mpixlc_r' 'mpixlc' 'mpigcc' 'mpiicc' 'mpifcc' 'mpifccpx' 'mpicc-mpich-mp' 'mpicc-openmpi-mp') +LIST_MPICWRAP=( ${MPICC} 'mpicc' 'mpixlc_r' 'mpixlc' 'mpigcc' 'mpiicc' 'mpifcc' 'mpifccpx' 'mpicc-mpich-mp' 'mpicc-openmpi-mp') export LIST_MPICWRAP function usage() { diff --git a/src/util/GNUmakefile b/src/util/GNUmakefile index e5ea3fed11..ee254825f0 100644 --- a/src/util/GNUmakefile +++ b/src/util/GNUmakefile @@ -158,6 +158,15 @@ endif ifeq ($(shell echo $(BLASOPT) |awk '/Accelerate/ {print "Y"; exit}'),Y) EXTRA_OBJ += veclib_threads.o endif + +ifdef USE_OPENMP +#check if hwloc is present + USE_HWLOC = $(shell pkg-config hwloc --exists && echo 'Y') + ifeq ($(USE_HWLOC),Y) + LIB_DEFINES += -DUSE_HWLOC + endif +endif +EXTRA_OBJ += utilc_getncpus.o util_getncpus.o util_maxthreads.o _PDSYEVR := $(shell [ -e ${NWCHEM_TOP}/src/tools/install/lib/libga.a ] && nm ${NWCHEM_TOP}/src/tools/install/lib/libga.a|egrep T |egrep ga_pdsyevr |awk '/ga_pdsyevr/ {print "Y"}') ifeq ($(_PDSYEVR),Y) LIB_DEFINES += -DUSE_PDSYEVR @@ -346,6 +355,11 @@ ifdef USE_NO_WALLTIME LIB_DEFINES += -DNO_WALLTIME endif +_PDSYEVR := $(shell [ -e ${NWCHEM_TOP}/src/tools/install/lib/libga.a ] && nm ${NWCHEM_TOP}/src/tools/install/lib/libga.a|egrep T |egrep ga_pdsyevr |awk '/ga_pdsyevr/ {print "Y"}') +ifeq ($(_PDSYEVR),Y) + LIB_DEFINES += -DUSE_PDSYEVR +endif + include ../config/makelib.h diff --git a/src/util/ga_it2.F b/src/util/ga_it2.F index c1224abe81..e112600a9a 100644 --- a/src/util/ga_it2.F +++ b/src/util/ga_it2.F @@ -491,7 +491,7 @@ c understand these choices. endif c if (oprint .and. ga_nodeid().eq.0) then - write(6,1) n, nvec, maxsub, maxiter, tol, util_wallsec() + write(luout,1) n, nvec, maxsub, maxiter, tol, util_wallsec() 1 format(//,'Iterative solution of linear equations',/, $ ' No. of variables', i9,/, $ ' No. of equations', i9,/, diff --git a/src/util/ga_iter_diag.F b/src/util/ga_iter_diag.F index f7b65d89eb..d1224ff733 100644 --- a/src/util/ga_iter_diag.F +++ b/src/util/ga_iter_diag.F @@ -6,6 +6,7 @@ C$Id$ #include "global.fh" #include "mafdecls.fh" #include "tcgmsg.fh" +#include "stdio.fh" integer n ! Matrix dimension integer nroot ! No. of eigen vectors sought integer maxiter ! Maximum no. of iterations @@ -161,16 +162,16 @@ c enddo c if (oprint .and. ga_nodeid().eq.0) then - write(6,1) tol, prod_acc + write(luout,1) tol, prod_acc 1 format(/,12x,'----- iterative diag (tol:',1p,e8.1,' prod-acc:', $ e8.1,') -----'/) - write(6,2) + write(luout,2) 2 format( $ 7x, ' iter nsub cur root eigenvalue residual', $ ' time'/ $ 7x, ' ---- ---- ---- ---- --------------- -----------', $ ' -------') - call util_flush(6) + call util_flush(luout) endif c test_tol = 0.5d0 @@ -195,9 +196,9 @@ c write(*,*)"i,j,aa,ss", i,j, aa(i,j), ss(i,j) enddo enddo if (odebug .and. ga_nodeid().eq.0) then - write(6,*) ' ga_iter_diag: Reduced space matrix' + write(luout,*) ' ga_iter_diag: Reduced space matrix' call output(aa, 1, nsub, 1, nsub, maxdim, nsub, 1) - write(6,*) ' ga_iter_diag: Reduced space overlap' + write(luout,*) ' ga_iter_diag: Reduced space overlap' call output(ss, 1, nsub, 1, nsub, maxdim, nsub, 1) endif c @@ -207,9 +208,9 @@ c if (info .ne. 0) call errquit $ ('ga_iter_diag: rsg failed', info, CALC_ERR) if (odebug .and. ga_nodeid().eq.0) then - write(6,*) ' ga_iter_diag: Reduced space eigenvectors' + write(luout,*) ' ga_iter_diag: Reduced space eigenvectors' call output(yy, 1, nsub, 1, nsub, maxdim, nsub, 1) - write(6,*) ' ga_iter_diag: Reduced space eigenvalues' + write(luout,*) ' ga_iter_diag: Reduced space eigenvalues' call output(ee, 1, nsub, 1, 1, nsub, 1, 1) endif call dcopy(nroot, ee, 1, eval, 1) @@ -241,7 +242,7 @@ c Print c if (oprint .and. ga_nodeid().eq.0) then do iroot = 1, nroot - write(6,3) iter, nsub, cur_root, iroot, eval(iroot), + write(luout,3) iter, nsub, cur_root, iroot, eval(iroot), $ rnorm(iroot), tcgtime() 3 format(7x,4i5,1p,e16.9,e12.4,0p,f8.1) call ga_copy_patch('n',g_x,1,n,iroot,iroot,g_tmp,1,n,1,1) @@ -249,7 +250,7 @@ c c call ga_get(g_x, 1, n, iroot, iroot, vout(1), 21) c call output(vout, 1, 3, 1, 7, 3, 7, 1) enddo - call util_flush(6) + call util_flush(luout) endif c c Determine the next vector to update @@ -280,9 +281,9 @@ c c if (iter.eq.maxiter) then if (ga_nodeid() .eq. 0) then - write(6,*) ' ga_iter_diag: exceeded max iters ... ', + write(luout,*) ' ga_iter_diag: exceeded max iters ... ', $ 'aborting solve' - call util_flush(6) + call util_flush(luout) endif goto 1000 endif diff --git a/src/util/ga_lkain_2cpl3.F b/src/util/ga_lkain_2cpl3.F index 8930696590..e12706aa8a 100644 --- a/src/util/ga_lkain_2cpl3.F +++ b/src/util/ga_lkain_2cpl3.F @@ -95,11 +95,11 @@ c after the preconditioner has been applied to the residual & converge_precond)) & converge_precond = .false. - if (debug) write (6,*) 'ga_lkain_2cpl3 omega =',omega - if (debug) write (6,*) 'ga_lkain_2cpl3 limag =',limag - if (debug) write (6,*) 'ga_lkain_2cpl3 lifetime,gamwidth', + if (debug) write (luout,*) 'ga_lkain_2cpl3 omega =',omega + if (debug) write (luout,*) 'ga_lkain_2cpl3 limag =',limag + if (debug) write (luout,*) 'ga_lkain_2cpl3 lifetime,gamwidth', & lifetime,gamwidth - if (debug) write (6,*) 'ga_lkain_2cpl3 converge_precond', + if (debug) write (luout,*) 'ga_lkain_2cpl3 converge_precond', & converge_precond c if (lifetime) call errquit('ga_lkain_2cpl3 called with damping', @@ -130,14 +130,14 @@ c length if we have two components, otherwise not: maxsub = (maxsub/nvec)*nvec c if (oprint .and. ga_nodeid().eq.0) then - write(6,1) n2, nvec, maxsub, tol, util_wallsec() + write(luout,1) n2, nvec, maxsub, tol, util_wallsec() 1 format(//,'Iterative solution of linear equations',/, $ ' No. of variables', i9,/, $ ' No. of equations', i9,/, $ ' Maximum subspace', i9,/, $ ' Convergence', 1p,d9.1,/, $ ' Start time', 0p,f9.1,/) - call util_flush(6) + call util_flush(luout) end if c do ipm = 1,ncomp @@ -187,8 +187,8 @@ c the number of components call ga_sync() c if (oprint .and. ga_nodeid().eq.0) then - write(6,2) - call util_flush(6) + write(luout,2) + call util_flush(luout) 2 format(/ $ ' iter nsub residual time ',/, $ ' ---- ------ -------- --------- ') @@ -219,7 +219,9 @@ c c ... jochen: call product routine with initial or intermediate c solution vector: g_x and g_Ax MUST have two components here - if (debug) write (6,*) 'calling product from ga_lkain_2cpl' + if (debug) then + write (luout,*) 'calling product from ga_lkain_2cpl' + endif call product(acc, & g_x , g_Ax, @@ -228,7 +230,9 @@ c solution vector: g_x and g_Ax MUST have two components here & lifetime, gamwidth, ncomp) call ga_sync() - if (debug) write (6,*) 'returning product from ga_lkain_2cpl' + if (debug) then + write (luout,*) 'returning product from ga_lkain_2cpl' + endif c g_r is zeroed below so we should make sure to do the same c with g_r2 here @@ -282,8 +286,8 @@ c before or after the call to the preconditioner rmax = max(rmax1, rmax2) if (oprint .and. ga_nodeid().eq.0) then - write(6,3) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(6) + write(luout,3) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(luout) 3 format(' ', i5, i7, 3x,1p,d9.2,0p,f10.1,5x,i3) end if @@ -365,7 +369,7 @@ c call ga_dgemm('n','n',n2,nvec,nsub,-1.0d0, & g_Ay,g_c,1.0d0,g_r2) if (odebug) then - write(6,*) ' The update in the complement ' + write(luout,*) ' The update in the complement ' call ga_print(g_r2) end if c @@ -389,7 +393,7 @@ c copy components of g_r2 into g_r before adding g_r to g_x call ga_sync() if (odebug) then - write(6,*) ' The update in the subspace ' + write(luout,*) ' The update in the subspace ' call ga_print(g_r2) end if c @@ -619,13 +623,15 @@ c after the preconditioner has been applied to the residual & converge_precond)) & converge_precond = .false. - if (debug) write (6,*) 'ga_lkain_2cpl_damp omega =',omega - if (debug) write (6,*) 'ga_lkain_2cpl_damp limag =',limag - if (debug) write (6,*) 'ga_lkain_2cpl_damp lifetime =',lifetime - if (debug) write (6,*) 'ga_lkain_2cpl_damp gamwidth =',gamwidth - if (debug) write (6,*) 'ga_lkain_2cpl_damp ncomp =', ncomp - if (debug) write (6,*) 'ga_lkain_2cpl3 converge_precond', + if (debug) then + write (luout,*) 'ga_lkain_2cpl_damp omega =',omega + write (luout,*) 'ga_lkain_2cpl_damp limag =',limag + write (luout,*) 'ga_lkain_2cpl_damp lifetime =',lifetime + write (luout,*) 'ga_lkain_2cpl_damp gamwidth =',gamwidth + write (luout,*) 'ga_lkain_2cpl_damp ncomp =', ncomp + write (luout,*) 'ga_lkain_2cpl3 converge_precond', & converge_precond + endif c c exit if this is the wrong routine to call (lifetime switch c must be set) @@ -679,7 +685,7 @@ c ========= to be removed ============ start n4 = n if (ncomp.gt.1 .or. lifetime) n4 = 2* n if (lifetime .and. ncomp.gt.1) n4 = 4 * n - if (debug) write (6,*) 'n1n2n3n4',n,n2,n3,n4 + if (debug) write (luout,*) 'n1n2n3n4',n,n2,n3,n4 c ========= to be removed ============ end maxsub = mmaxsub ! So don't modify input scalar arg @@ -687,14 +693,14 @@ c ========= to be removed ============ end maxsub = (maxsub/nvec)*nvec c if (oprint .and. ga_nodeid().eq.0) then - write(6,1) n4, nvec, maxsub, tol, util_wallsec() + write(luout,1) n4, nvec, maxsub, tol, util_wallsec() 1 format(//,'Iterative solution of linear equations',/, $ ' No. of variables', i9,/, $ ' No. of equations', i9,/, $ ' Maximum subspace', i9,/, $ ' Convergence', 1p,d9.1,/, $ ' Start time', 0p,f9.1,/) - call util_flush(6) + call util_flush(luout) end if c do ipm = 1,ncomp @@ -762,8 +768,8 @@ c all necessary components simultaneously call ga_sync() c if (oprint .and. ga_nodeid().eq.0) then - write(6,2) - call util_flush(6) + write(luout,2) + call util_flush(luout) 2 format(/ $ ' iter nsub residual time ',/, $ ' ---- ------ -------- --------- ') @@ -840,7 +846,7 @@ c even if only one of them is used enddo ! end-loop-ipm endif ! end-if-debug - if (debug) write (6,*) + if (debug) write (luout,*) & 'calling product from ga_lkain_2cpl_damp' call product(acc, g_x, g_Ax, g_x_im, g_Ax_im, omega, limag, & lifetime, gamwidth, ncomp) @@ -892,7 +898,7 @@ c & write(*,*) 'FA-STOP-convergence at 3rd iter' c stop c endif - if (debug) write (6,*) + if (debug) write (luout,*) & 'returning product from ga_lkain_2cpl_damp' c g_r is zeroed below so we should make sure to do the same @@ -1023,14 +1029,14 @@ c ---- FA-03-12-14 --- END endif c ---------- FA-12-03-13 ----- START if (debug1) then - write(6,4) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(6) + write(luout,4) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(luout) 4 format('FA-chk: ', i5, i7, 3x,1p,d9.2,0p,f10.1,5x,i3) endif c ---------- FA-12-03-13 ----- END if (oprint .and. ga_nodeid().eq.0) then - write(6,3) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(6) + write(luout,3) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(luout) 3 format(' ', i5, i7, 3x,1p,d9.2,0p,f10.1,5x,i3) end if @@ -1068,7 +1074,7 @@ c FA-03-12-14 ---- START endif c FA-03-12-14 ---- END - if (debug) write (6,*) 'lkain3_damp: back from precond' + if (debug) write (luout,*) 'lkain3_damp: back from precond' c Copy the vectors to the subspace work area c @@ -1373,7 +1379,7 @@ c & ('lkain_2cpl: destroy r2',6, GA_ERR) if (debug) then - write (6,*) 'ga_lkain_2cpl3_damp: solution vectors:' + write (luout,*) 'ga_lkain_2cpl3_damp: solution vectors:' call ga_print(g_x(1)) if (ncomp.gt.1) call ga_print(g_x(2)) if (lifetime) then diff --git a/src/util/ga_lkain_2cpl3_ext.F b/src/util/ga_lkain_2cpl3_ext.F index 1af4772270..8189ad3e83 100644 --- a/src/util/ga_lkain_2cpl3_ext.F +++ b/src/util/ga_lkain_2cpl3_ext.F @@ -107,11 +107,11 @@ c after the preconditioner has been applied to the residual & converge_precond)) & converge_precond = .false. - if (debug) write (6,*) 'ga_lkain_2cpl3 omega =',omega - if (debug) write (6,*) 'ga_lkain_2cpl3 limag =',limag - if (debug) write (6,*) 'ga_lkain_2cpl3 lifetime,gamwidth', + if (debug) write (luout,*) 'ga_lkain_2cpl3 omega =',omega + if (debug) write (luout,*) 'ga_lkain_2cpl3 limag =',limag + if (debug) write (luout,*) 'ga_lkain_2cpl3 lifetime,gamwidth', & lifetime,gamwidth - if (debug) write (6,*) 'ga_lkain_2cpl3 converge_precond', + if (debug) write (luout,*) 'ga_lkain_2cpl3 converge_precond', & converge_precond if (lifetime) call errquit('ga_lkain_2cpl3 called with damping', @@ -142,14 +142,14 @@ c length if we have two components, otherwise not: maxsub = (maxsub/nvec)*nvec c if (oprint .and. ga_nodeid().eq.0) then - write(6,1) n2, nvec, maxsub, tol, util_wallsec() + write(luout,1) n2, nvec, maxsub, tol, util_wallsec() 1 format(//,'Iterative solution of linear equations',/, $ ' No. of variables', i9,/, $ ' No. of equations', i9,/, $ ' Maximum subspace', i9,/, $ ' Convergence', 1p,d9.1,/, $ ' Start time', 0p,f9.1,/) - call util_flush(6) + call util_flush(luout) end if c do ipm = 1,ncomp @@ -235,8 +235,8 @@ c write(6,*) ' attempt reading restart ' end if ! solver_restart c if (oprint .and. ga_nodeid().eq.0) then - write(6,2) - call util_flush(6) + write(luout,2) + call util_flush(luout) 2 format(/ $ ' iter nsub residual time ',/, $ ' ---- ------ -------- --------- ') @@ -267,7 +267,9 @@ c c ... jochen: call product routine with initial or intermediate c solution vector: g_x and g_Ax MUST have two components here - if (debug) write (6,*) 'calling product from ga_lkain_2cpl' + if (debug) then + write (luout,*) 'calling product from ga_lkain_2cpl' + endif call product(acc, & g_x , g_Ax, @@ -275,7 +277,9 @@ c solution vector: g_x and g_Ax MUST have two components here & omega, limag, & lifetime, gamwidth, ncomp) - if (debug) write (6,*) 'returning product from ga_lkain_2cpl' + if (debug) then + write (luout,*) 'returning product from ga_lkain_2cpl' + endif c g_r is zeroed below so we should make sure to do the same c with g_r2 here @@ -325,8 +329,8 @@ c JEM: Putting rmax into rtdb $ RTDB_ERR) if (oprint .and. ga_nodeid().eq.0) then - write(6,3) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(6) + write(luout,3) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(luout) 3 format(' ', i5, i7, 3x,1p,d9.2,0p,f10.1,5x,i3) end if @@ -749,14 +753,16 @@ c after the preconditioner has been applied to the residual if (.not. rtdb_get(rtdb, 'aoresponse:precond', mt_log, 1, & converge_precond)) & converge_precond = .false. - - if (debug) write (6,*) 'ga_lkain_2cpl_damp omega =',omega - if (debug) write (6,*) 'ga_lkain_2cpl_damp limag =',limag - if (debug) write (6,*) 'ga_lkain_2cpl_damp lifetime =',lifetime - if (debug) write (6,*) 'ga_lkain_2cpl_damp gamwidth =',gamwidth - if (debug) write (6,*) 'ga_lkain_2cpl_damp ncomp =', ncomp - if (debug) write (6,*) 'ga_lkain_2cpl3 converge_precond', + + if (debug) then + write (luout,*) 'ga_lkain_2cpl_damp omega =',omega + write (luout,*) 'ga_lkain_2cpl_damp limag =',limag + write (luout,*) 'ga_lkain_2cpl_damp lifetime =',lifetime + write (luout,*) 'ga_lkain_2cpl_damp gamwidth =',gamwidth + write (luout,*) 'ga_lkain_2cpl_damp ncomp =', ncomp + write (luout,*) 'ga_lkain_2cpl3 converge_precond', & converge_precond + endif c c exit if this is the wrong routine to call (lifetime switch c must be set) @@ -832,14 +838,14 @@ c ... jochen: do a sanity check on the array dimensions endif if (oprint .and. ga_nodeid().eq.0) then - write(6,1) n1, nvec, maxsub, tol, util_wallsec() + write(luout,1) n1, nvec, maxsub, tol, util_wallsec() 1 format(//,'Iterative solution of linear equations',/, $ ' No. of variables', i9,/, $ ' No. of equations', i9,/, $ ' Maximum subspace', i9,/, $ ' Convergence', 1p,d9.1,/, $ ' Start time', 0p,f9.1,/) - call util_flush(6) + call util_flush(luout) end if c do ipm = 1,ncomp @@ -887,8 +893,8 @@ c enddo ! ipm = 1,ncomp if (oprint .and. ga_nodeid().eq.0) then - write(6,2) - call util_flush(6) + write(luout,2) + call util_flush(luout) 2 format(/ $ ' iter nsub residual time ',/, $ ' ---- ------ -------- --------- ') @@ -928,7 +934,7 @@ c even if only one of them is used enddo ! end-loop-ipm endif ! end-if-debug - if (debug) write (6,*) + if (debug) write (luout,*) & 'calling product from ga_lkain_2cpl_damp' call product(acc, & g_x, ! in : x @@ -963,7 +969,7 @@ c even if only one of them is used enddo ! end-loop-ipm endif ! end-if-debug - if (debug) write (6,*) + if (debug) write (luout,*) & 'returning product from ga_lkain_2cpl_damp' do ipm = 1,ncomp @@ -1043,8 +1049,8 @@ c & write(*,*) 'FA AFT get_precond_rmax' c -------- printout per iteration -------------- START if (oprint .and. ga_nodeid().eq.0) then - write(6,3) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(6) + write(luout,3) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(luout) 3 format(' ', i5, i7, 3x,1p,d9.2,0p,f10.1,5x,i3) end if c -------- printout per iteration -------------- END @@ -1443,13 +1449,15 @@ c after the preconditioner has been applied to the residual & converge_precond)) & converge_precond = .false. - if (debug) write (6,*) 'ga_lkain_2cpl_damp omega =',omega - if (debug) write (6,*) 'ga_lkain_2cpl_damp limag =',limag - if (debug) write (6,*) 'ga_lkain_2cpl_damp lifetime =',lifetime - if (debug) write (6,*) 'ga_lkain_2cpl_damp gamwidth =',gamwidth - if (debug) write (6,*) 'ga_lkain_2cpl_damp ncomp =', ncomp - if (debug) write (6,*) 'ga_lkain_2cpl3 converge_precond', + if (debug) then + write (luout,*) 'ga_lkain_2cpl_damp omega =',omega + write (luout,*) 'ga_lkain_2cpl_damp limag =',limag + write (luout,*) 'ga_lkain_2cpl_damp lifetime =',lifetime + write (luout,*) 'ga_lkain_2cpl_damp gamwidth =',gamwidth + write (luout,*) 'ga_lkain_2cpl_damp ncomp =', ncomp + write (luout,*) 'ga_lkain_2cpl3 converge_precond', & converge_precond + endif c c exit if this is the wrong routine to call (lifetime switch c must be set) @@ -1516,19 +1524,19 @@ c ++++++ added for solve_zlineq_KAIN1 +++ END c ------- create (zre,zim) ---------- END if (oprint .and. ga_nodeid().eq.0) then - write(6,1) n1, nvec, maxsub, tol, util_wallsec() + write(luout,1) n1, nvec, maxsub, tol, util_wallsec() 1 format(//,'Iterative solution of linear equations',/, $ ' No. of variables', i9,/, $ ' No. of equations', i9,/, $ ' Maximum subspace', i9,/, $ ' Convergence', 1p,d9.1,/, $ ' Start time', 0p,f9.1,/) - call util_flush(6) + call util_flush(luout) end if if (oprint .and. ga_nodeid().eq.0) then - write(6,2) - call util_flush(6) + write(luout,2) + call util_flush(luout) 2 format(/ $ ' iter nsub residual time ',/, $ ' ---- ------ -------- --------- ') @@ -1660,7 +1668,7 @@ c +++++++++++++++++++++++++++++++++++++++++++++++++ START c ========== complex linear solver iteration ========= c +++++++++++++++++++++++++++++++++++++++++++++++++ START do iter = 1, maxiter - if (debug) write (6,*) + if (debug) write (luout,*) & 'calling product from ga_lkain_2cpl_damp' c Note.- product=rohf_hessv3_cmplx,uhf_hessv3_cmplx if (debug1) then @@ -1688,7 +1696,7 @@ c Note.- product=rohf_hessv3_cmplx,uhf_hessv3_cmplx & ncomp, ! in : nr. components & iter) - if (debug) write (6,*) + if (debug) write (luout,*) & 'returning product from ga_lkain_2cpl_damp' p1=nsub+1 @@ -1813,13 +1821,13 @@ c -------- printout per iteration -------------- START if (oprint .and. ga_nodeid().eq.0) then if (debug1) then - write(6,4) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(6) + write(luout,4) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(luout) 4 format('FA-chk: ', i5, i7, 3x,1p,d9.2,0p,f10.1,5x,i3) endif - write(6,3) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(6) + write(luout,3) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(luout) 3 format(' ', i5, i7, 3x,1p,d9.2,0p,f10.1,5x,i3) end if c -------- printout per iteration -------------- END @@ -2680,13 +2688,15 @@ c after the preconditioner has been applied to the residual & converge_precond)) & converge_precond = .false. - if (debug) write (6,*) 'ga_lkain_2cpl_damp omega =',omega - if (debug) write (6,*) 'ga_lkain_2cpl_damp limag =',limag - if (debug) write (6,*) 'ga_lkain_2cpl_damp lifetime =',lifetime - if (debug) write (6,*) 'ga_lkain_2cpl_damp gamwidth =',gamwidth - if (debug) write (6,*) 'ga_lkain_2cpl_damp ncomp =', ncomp - if (debug) write (6,*) 'ga_lkain_2cpl3 converge_precond', + if (debug) then + write (luout,*) 'ga_lkain_2cpl_damp omega =',omega + write (luout,*) 'ga_lkain_2cpl_damp limag =',limag + write (luout,*) 'ga_lkain_2cpl_damp lifetime =',lifetime + write (luout,*) 'ga_lkain_2cpl_damp gamwidth =',gamwidth + write (luout,*) 'ga_lkain_2cpl_damp ncomp =', ncomp + write (luout,*) 'ga_lkain_2cpl3 converge_precond', & converge_precond + endif c c exit if this is the wrong routine to call (lifetime switch c must be set) @@ -2739,19 +2749,19 @@ c ------- create (zre,zim) ---------- START c ------- create (zre,zim) ---------- END if (oprint .and. ga_nodeid().eq.0) then - write(6,1) n1, nvec, maxsub, tol, util_wallsec() + write(luout,1) n1, nvec, maxsub, tol, util_wallsec() 1 format(//,'Iterative solution of linear equations',/, $ ' No. of variables', i9,/, $ ' No. of equations', i9,/, $ ' Maximum subspace', i9,/, $ ' Convergence', 1p,d9.1,/, $ ' Start time', 0p,f9.1,/) - call util_flush(6) + call util_flush(luout) end if if (oprint .and. ga_nodeid().eq.0) then - write(6,2) - call util_flush(6) + write(luout,2) + call util_flush(luout) 2 format(/ $ ' iter nsub residual time ',/, $ ' ---- ------ -------- --------- ') @@ -2884,7 +2894,7 @@ c ========== complex linear solver iteration ========= c +++++++++++++++++++++++++++++++++++++++++++++++++ START do iter = 1, maxiter - if (debug) write (6,*) + if (debug) write (luout,*) & 'calling product from ga_lkain_2cpl_damp' c Note.- product=rohf_hessv3_cmplx,uhf_hessv3_cmplx @@ -2913,7 +2923,7 @@ c Note.- product=rohf_hessv3_cmplx,uhf_hessv3_cmplx & gamwidth, ! in : & ncomp) ! in : nr. components - if (debug) write (6,*) + if (debug) write (luout,*) & 'returning product from ga_lkain_2cpl_damp' p1=nsub+1 @@ -3035,8 +3045,8 @@ c then skip iter=1 to avoid storing repeteadly the last block. endif ! end-if-write-block c -------- printout per iteration -------------- START if (oprint .and. ga_nodeid().eq.0) then - write(6,3) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(6) + write(luout,3) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(luout) 3 format(' ', i5, i7, 3x,1p,d9.2,0p,f10.1,5x,i3) end if c -------- printout per iteration -------------- END @@ -5886,6 +5896,7 @@ c located in ga_it2.F #include "global.fh" #include "mafdecls.fh" #include "util.fh" +#include "stdio.fh" integer g_a, g_b, g_x double precision tol c @@ -5940,7 +5951,7 @@ c do i = 0, nsing-1 if (dbl_mb(k_val+i) .lt. tol) then if (ga_nodeid() .eq. 0 .and. oprint) then - write(6,*) ' neglecting ', i+1, dbl_mb(k_val+i) + write(luout,*) ' neglecting ', i+1, dbl_mb(k_val+i) endif dbl_mb(k_val+i) = 0.0d0 else diff --git a/src/util/ga_lkain_ext.F b/src/util/ga_lkain_ext.F index 491493d1d7..d945c1b6c1 100644 --- a/src/util/ga_lkain_ext.F +++ b/src/util/ga_lkain_ext.F @@ -25,6 +25,7 @@ c Date : 03-15-12 #include "global.fh" #include "util.fh" #include "rtdb.fh" +#include "stdio.fh" integer g_x ! [input/output] Initial guess/solution integer g_b ! [input] Right-hand side vectors @@ -91,7 +92,7 @@ c understand these choices. endif if (oprint .and. ga_nodeid().eq.0) then - write(6,1) n, nvec, maxsub, maxiter, tol, util_wallsec() + write(luout,1) n, nvec, maxsub, maxiter, tol, util_wallsec() 1 format(//,'Iterative solution of linear equations',/, $ ' No. of variables', i9,/, $ ' No. of equations', i9,/, @@ -99,7 +100,7 @@ c understand these choices. $ ' Iterations', i9,/, $ ' Convergence', 1p,d9.1,/, $ ' Start time', 0p,f9.1,/) - call util_flush(6) + call util_flush(luout) end if if (.not. ga_create(MT_DBL, n, maxsub, 'lkain: Y', @@ -136,8 +137,8 @@ c understand these choices. call ga_zero(g_r) if (oprint .and. ga_nodeid().eq.0) then - write(6,2) - call util_flush(6) + write(luout,2) + call util_flush(luout) 2 format(/ $ ' iter nsub residual time',/, $ ' ---- ------ -------- ---------') @@ -238,8 +239,8 @@ c ======== visualize output to product ============ END call ga_maxelt(g_r, rmax) if (oprint .and. ga_nodeid().eq.0) then - write(6,3) iter, nsub+nvec, rmax, util_wallsec() - call util_flush(6) + write(luout,3) iter, nsub+nvec, rmax, util_wallsec() + call util_flush(luout) 3 format(' ', i5, i7, 3x,1p,d9.2,0p,f10.1) end if if (rmax .lt. tol) then @@ -300,13 +301,13 @@ c c Form and add the correction, in parts, onto the solution call ga_dgemm('n','n',n,nvec,nsub,-1.0d0,g_Ay,g_c,1.0d0,g_r) if (odebug) then - write(6,*) ' The update in the complement ' + write(luout,*) ' The update in the complement ' call ga_print(g_r) end if call ga_add(1.0d0, g_r, 1.0d0, g_x, g_x) call ga_dgemm('n','n',n,nvec,nsub,1.0d0,g_y,g_c,0.0d0,g_r) if (odebug) then - write(6,*) ' The update in the subspace ' + write(luout,*) ' The update in the subspace ' call ga_print(g_r) end if call ga_add(1.0d0, g_r, 1.0d0, g_x, g_x) diff --git a/src/util/ga_matpow.F b/src/util/ga_matpow.F index cd54d4bc6a..0c9fbea104 100644 --- a/src/util/ga_matpow.F +++ b/src/util/ga_matpow.F @@ -6,7 +6,12 @@ C REVISION C $Id$ C C SYNOPSIS +#if !defined SERIAL_DIAG Subroutine GA_MatPow(G_V, Pow, MinEval) +#elif defined(SERIAL_DIAG) +#warning serial sub + Subroutine GA_MatPow_serial(G_V, Pow, MinEval) +#endif Implicit NONE #include "errquit.fh" Integer G_V @@ -57,9 +62,6 @@ C LOCAL VARIABLES Integer D, DiagLo, DiagHi Integer G_EV, G_Tmp Integer I, J, VType, Rows, Cols, ILo, IHi, JLo, JHi -#if defined(USE_GEN_DIAG) - Integer G_Junk -#endif Double precision Elem C C *************************** @@ -109,44 +111,13 @@ C C C Now we can solve the stupid thing... C -#if defined(USE_GEN_DIAG) -C Create an array for the metric and turn it into the unit matrix -C - If ( .NOT. GA_Create( VType, Rows, Cols, 'Metric', - $ -MinChunk, -MinChunk, G_Junk) ) - $ Call ErrQuit('GA_MatPow: Unable to allocate metric', - $ Rows*Cols, GA_ERR) -C -C This is clearly serial, but hopefully soon we should be able to -C go back to the standard eigensolver instead of the generalized one. -C - Call GA_Zero( G_Junk) - If ( GA_NodeID() .eq. 0) then - Do I = 1, Rows - Call GA_Put(G_Junk, I, I, I, I, FP_One, 1) - EndDo - EndIf -C -#ifdef SCALAPACK - call ga_pdsygv(g_v, g_junk, g_ev, dbl_mb(eval_idx),0) -#elif defined(PEIGS) - Call GA_Diag( G_V, G_Junk, G_EV, Dbl_MB(Eval_Idx)) -#else - Call GA_Diag_Seq( G_V, G_Junk, G_EV, Dbl_MB(Eval_Idx)) -#endif -C - If ( .NOT. GA_Destroy( G_Junk) ) - $ Call ErrQuit('GA_MatPow: Unable to free metric', 0, GA_ERR) -C -#else /* defined(USE_GEN_DIAG) */ -#ifdef SCALAPACK - call ga_pdsyev(g_v, g_ev, dbl_mb(eval_idx),0) -#elif defined(PEIGS) +#if defined(SCALAPACK) && defined(USE_PDSYEVR) && !defined(SERIAL_DIAG) + call ga_pdsyevr(g_v, g_ev, dbl_mb(eval_idx),0,rows) +#elif defined(PEIGS) && !defined(SERIAL_DIAG) Call GA_Diag_Std( G_V, G_EV, Dbl_MB(Eval_Idx)) #else Call GA_Diag_Std_Seq( G_V, G_EV, Dbl_MB(Eval_Idx)) #endif -#endif /* defined(USE_GEN_DIAG) */ C C Sometimes people may just want a look at the eigenvalues. C @@ -301,3 +272,10 @@ C C Return End +#ifndef SERIAL_DIAG +#define SERIAL_DIAG +c +c Compile source again for the serial diag case +c +#include "ga_matpow.F" +#endif diff --git a/src/util/ga_pcg_min.F b/src/util/ga_pcg_min.F index ba70f3a1ef..5e69940e50 100644 --- a/src/util/ga_pcg_min.F +++ b/src/util/ga_pcg_min.F @@ -6,6 +6,7 @@ C$Id$ #include "global.fh" #include "mafdecls.fh" #include "util.fh" +#include "stdio.fh" integer n ! No. of parameters [input] integer iter ! Current macro iteration no. [input/output] double precision e ! Energy of current point [input] @@ -160,15 +161,15 @@ c c Don't write out the header unless are also printing LS info c except on the first iteration ... keeps output compact c - if (ls_print .or. iter.eq.1) write(6,1) + if (ls_print .or. iter.eq.1) write(luout,1) 1 format(/, $ 13x,' iter energy gnorm gmax ', $ ' time'/ $ 13x,'----- ------------------- --------- ---------', $ ' --------') - write(6,2) iter, e, gnorm, gmax, util_cpusec() + write(luout,2) iter, e, gnorm, gmax, util_cpusec() 2 format(13x,i5,f20.10,1p,2d10.2,0p,f9.1) - call util_flush(6) + call util_flush(luout) endif endif iter = iter + 1 diff --git a/src/util/output.f b/src/util/output.F similarity index 94% rename from src/util/output.f rename to src/util/output.F index 7c38800c38..d6f1e37e62 100644 --- a/src/util/output.f +++ b/src/util/output.F @@ -23,6 +23,7 @@ c florida, gainesville c....................................................................... C$Id$ implicit none +#include "stdio.fh" integer rowlow,rowhi,collow,colhi,rowdim,coldim,begin,kcol integer nctl, i, j, last, k double precision z(rowdim,coldim), zero @@ -38,7 +39,7 @@ C$Id$ if (z(i,j).ne.zero) go to 15 10 continue 11 continue - write (6,3000) + write (luout,3000) 3000 format (/' zero matrix'/) go to 3 15 continue @@ -49,13 +50,13 @@ C$Id$ last = min(colhi,collow+kcol-1) do 2 begin = collow,colhi,kcol * write (6,1000) (column,i,i = begin,last) - write (6,1000) (i,i = begin,last) + write (luout,1000) (i,i = begin,last) do 1 k = rowlow,rowhi do 4 i=begin,last if (z(k,i).ne.zero) go to 5 4 continue go to 1 - 5 write (6,2000) ctl,k,(z(k,i), i = begin,last) + 5 write (luout,2000) ctl,k,(z(k,i), i = begin,last) 1 continue last = min(last+kcol,colhi) 2 continue @@ -100,6 +101,7 @@ c florida, gainesville c....................................................................... C$Id$ implicit none +#include "stdio.fh" integer rowlow,rowhi,collow,colhi,rowdim,coldim,begin,kcol integer nctl, i, j, last, k double complex z(rowdim,coldim), zero @@ -115,7 +117,7 @@ C$Id$ if (z(i,j).ne.zero) go to 15 10 continue 11 continue - write (6,3000) + write (luout,3000) 3000 format (/' zero matrix'/) go to 3 15 continue @@ -126,13 +128,13 @@ C$Id$ last = min(colhi,collow+kcol-1) do 2 begin = collow,colhi,kcol * write (6,1000) (column,i,i = begin,last) - write (6,1000) (i,i = begin,last) + write (luout,1000) (i,i = begin,last) do 1 k = rowlow,rowhi do 4 i=begin,last if (z(k,i).ne.zero) go to 5 4 continue go to 1 - 5 write (6,2000) ctl,k,(z(k,i), i = begin,last) + 5 write (luout,2000) ctl,k,(z(k,i), i = begin,last) 1 continue last = min(last+kcol,colhi) 2 continue @@ -177,6 +179,7 @@ c florida, gainesville c....................................................................... C$Id$ implicit none +#include "stdio.fh" integer rowlow,rowhi,collow,colhi,rowdim,coldim,begin,kcol integer nctl, i, j, last, k double precision z(rowdim,coldim), zero @@ -192,7 +195,7 @@ C$Id$ if (z(i,j).ne.zero) go to 15 10 continue 11 continue - write (6,3000) + write (luout,3000) 3000 format (/' zero matrix'/) go to 3 15 continue @@ -203,13 +206,13 @@ C$Id$ last = min(colhi,collow+kcol-1) do 2 begin = collow,colhi,kcol * write (6,1000) (column,i,i = begin,last) - write (6,1000) (i,i = begin,last) + write (luout,1000) (i,i = begin,last) do 1 k = rowlow,rowhi do 4 i=begin,last if (z(k,i).ne.zero) go to 5 4 continue go to 1 - 5 write (6,2000) ctl,k,(z(k,i), i = begin,last) + 5 write (luout,2000) ctl,k,(z(k,i), i = begin,last) 1 continue last = min(last+kcol,colhi) 2 continue @@ -254,6 +257,7 @@ c florida, gainesville c....................................................................... C$Id$ implicit none +#include "stdio.fh" integer rowlow,rowhi,collow,colhi,rowdim,coldim,begin,kcol integer nctl, i, j, last, k integer z(rowdim,coldim), zero @@ -269,7 +273,7 @@ C$Id$ if (z(i,j).ne.zero) go to 15 10 continue 11 continue - write (6,3000) + write (luout,3000) 3000 format (/' zero matrix'/) go to 3 15 continue @@ -280,13 +284,13 @@ C$Id$ last = min(colhi,collow+kcol-1) do 2 begin = collow,colhi,kcol * write (6,1000) (column,i,i = begin,last) - write (6,1000) (i,i = begin,last) + write (luout,1000) (i,i = begin,last) do 1 k = rowlow,rowhi do 4 i=begin,last if (z(k,i).ne.zero) go to 5 4 continue go to 1 - 5 write (6,2000) ctl,k,(z(k,i), i = begin,last) + 5 write (luout,2000) ctl,k,(z(k,i), i = begin,last) 1 continue last = min(last+kcol,colhi) 2 continue diff --git a/src/util/util_getncpus.F b/src/util/util_getncpus.F new file mode 100644 index 0000000000..8a11bbf019 --- /dev/null +++ b/src/util/util_getncpus.F @@ -0,0 +1,14 @@ + integer function util_getncpus() + USE ISO_C_BINDING + implicit none + interface + subroutine utilc_getncpus(ncpus) bind(C) + use, intrinsic :: ISO_C_BINDING + integer (C_INT) :: ncpus + end subroutine + end interface + integer (C_INT) :: ncpus + call utilc_getncpus(ncpus) + util_getncpus=ncpus + return + end diff --git a/src/util/util_gpu_affinity.F b/src/util/util_gpu_affinity.F index 01b9e61649..112fec7b4c 100644 --- a/src/util/util_gpu_affinity.F +++ b/src/util/util_gpu_affinity.F @@ -1,6 +1,6 @@ subroutine util_setup_gpu_affinity #ifdef USE_CUDA_AFFINITY - use iso_fortran_env + use iso_fortran_env, only: INT32 use cudafor use openacc implicit none @@ -57,7 +57,7 @@ call acc_set_device_num(my_gpu,devicetype) #else #ifdef USE_OPENACC_AFFINITY - use iso_fortran_env + use iso_fortran_env, only: INT32 use openacc implicit none #include "errquit.fh" diff --git a/src/util/util_maxthreads.F b/src/util/util_maxthreads.F new file mode 100644 index 0000000000..79fa804084 --- /dev/null +++ b/src/util/util_maxthreads.F @@ -0,0 +1,30 @@ + subroutine util_setmaxthreads() +c +c sets the number of openmp threads as +c number of hw cores / no. of process per node +c + implicit none +#include "global.fh" +#include "stdio.fh" + integer ncpus,util_getncpus,max_thr,ppn + character*255 env_out + integer err8 +c +c skip if OMP_NUM_THREADS is set +c + call get_environment_variable( + A "OMP_NUM_THREADS", value=env_out, status=err8) + if(err8.ne.0) then + ncpus=util_getncpus() + if(ncpus.ne.0) then + call util_getppn(ppn) + max_thr=ncpus/ppn + if(ga_nodeid().eq.0)write(luout,97) + N ncpus,max_thr + call omp_set_num_threads(max_thr) + endif + endif + 97 format(2x,'NWChem w/ OpenMP: # of HW cores = ',i4, + F /2x,'NWChem w/ OpenMP: nprocs/node = ',i4) + return + end diff --git a/src/util/utilc_getncpus.c b/src/util/utilc_getncpus.c new file mode 100644 index 0000000000..ffeffa2b5d --- /dev/null +++ b/src/util/utilc_getncpus.c @@ -0,0 +1,24 @@ +#ifdef USE_HWLOC +#include +#endif +#ifdef XLFLINUX +void utilc_getncpus_( +#else +void utilc_getncpus( +#endif + int *ncpus) { +#ifdef USE_HWLOC + hwloc_topology_t t; + + hwloc_topology_init(&t); + + hwloc_topology_load(t); + + unsigned nbcores_type = hwloc_get_nbobjs_by_type(t, HWLOC_OBJ_CORE); + + hwloc_topology_destroy(t); + *ncpus = (int) nbcores_type; +#else + *ncpus = 0; +#endif +} diff --git a/travis/build_env.sh b/travis/build_env.sh index 4702465035..6589b05c00 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -46,7 +46,7 @@ fi fi # HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true # HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true - HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc hwloc gsed grep automake autoconf ||true + HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc hwloc gsed grep automake ||true if [[ "$MPI_IMPL" != "build_mpich" ]]; then brew list open-mpi >& /dev/null ; myexit=$? if [[ $myexit == 0 ]]; then HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew unlink -q open-mpi ||true ; fi @@ -218,6 +218,12 @@ if [[ "$os" == "Linux" ]]; then if [[ "$USE_LIBXC" == "-1" ]]; then pkg_extra+=" libxc-dev" fi + if [[ "$BUILD_PLUMED" == "1" ]]; then + if [[ "${FC}" == *"-"* ]]; then + gccver=$(echo ${FC} | cut -d - -f 2) + pkg_extra+="gcc-${gccver} libstdc++-${gccver}-dev g++-${gccver}" + fi + fi echo "BLAS_ENV is" $BLAS_ENV if [[ "$BLAS_ENV" == lib*openblas* ]]; then pkg_extra+=" $BLAS_ENV" @@ -249,10 +255,26 @@ if [[ "$os" == "Linux" ]]; then $MYSUDO ./llvm.sh $llvm_ver $MYSUDO apt-get install -y flang-$llvm_ver fi + if [[ "$FC" == 'aof' ]]; then + aocc_major=6 + aocc_minor=0 + aocc_patch=0 + aocc_version=${aocc_major}.${aocc_minor}.${aocc_patch} + aocc_dir=aocc-${aocc_major}-${aocc_minor} + aocc_file=aocc-compiler-${aocc_version} + # curl -sS -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar + tries=0 ; until [ "$tries" -ge 10 ] ; do \ + curl -sS -LJO https://download.amd.com/developer/eula/aocc/${aocc_dir}/${aocc_file}.tar \ + && break ; \ + tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done + tar xf ${aocc_file}.tar + ./${aocc_file}/install.sh + source setenv_AOCC.sh + fi if [[ "$FC" == "amdflang" ]]; then $MYSUDO apt-get install -y wget gnupg2 coreutils dialog tzdata $MYSUDO mkdir --parents --mode=0755 /etc/apt/keyrings - rocm_version=7.0.1 + rocm_version=7.2.4 # tries=0 ; until [ "$tries" -ge 10 ] ; do \ # wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key | gpg --dearmor | $MYSUDO tee /etc/apt/keyrings/rocm.gpg > /dev/null \ # && break ; \ @@ -273,8 +295,8 @@ if [[ "$os" == "Linux" ]]; then fi if [[ "$FC" == "nvfortran" ]]; then $MYSUDO apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl - nv_major=25 - nv_minor=9 + nv_major=26 + nv_minor=5 nverdot="$nv_major"."$nv_minor" nverdash="$nv_major"-"$nv_minor" arch_dpkg=`dpkg --print-architecture` diff --git a/travis/cache_fetch.sh b/travis/cache_fetch.sh index 178b2707c2..44b36d6472 100755 --- a/travis/cache_fetch.sh +++ b/travis/cache_fetch.sh @@ -14,4 +14,5 @@ set -v ls -lart /home/runner/work/nwchem/nwchem/src/libext/mpich || true rsync -av ~/cache/dftd3.tgz src/nwpw/nwpwlib/nwpwxc/. || true rsync -av ~/cache/OpenBLAS*gz src/libext/openblas/. || true - rsync -av ~/cache/scalapack*zip src/libext/scalapack/. || true + rsync -av ~/cache/scalapack*tar*gz src/libext/scalapack/. || true + rsync -av ~/cache/elpa*tar*gz src/libext/elpa/. || true diff --git a/travis/check_64_to_32.sh b/travis/check_64_to_32.sh index 3e3aa0e122..771b4db570 100755 --- a/travis/check_64_to_32.sh +++ b/travis/check_64_to_32.sh @@ -1,4 +1,5 @@ #!/usr/bin/env bash +set -eo pipefail sudo apt-get install -y mpich libmpich-dev export NWCHEM_TOP=`pwd` export USE_MPI=1 diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh index 2758caf5e4..9b0112e5cf 100755 --- a/travis/compile_nwchem.sh +++ b/travis/compile_nwchem.sh @@ -32,13 +32,6 @@ if [[ "$arch" == "aarch64" ]]; then export OMPI_FC=nvfortran env|egrep FC nvfortran -V - else -#should be gfortran - if [[ "$NWCHEM_MODULES" == "tce" ]]; then - FOPT="-O0 -fno-aggressive-loop-optimizations" - else - FOPT="-O1 -fno-aggressive-loop-optimizations" - fi fi else if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then @@ -128,6 +121,12 @@ echo "$FOPT$FDOPT" make cd $TRAVIS_BUILD_DIR/src $TRAVIS_BUILD_DIR/contrib/getmem.nwchem 1000 + echo === ldd ==== + if [[ "$os" == "Darwin" ]]; then + otool -L ../bin/MACX*/nwchem + else + ldd ../bin/LINUX*/nwchem + fi #caching mkdir -p $TRAVIS_BUILD_DIR/.cachedir/binaries/$NWCHEM_TARGET $TRAVIS_BUILD_DIR/.cachedir/files cp $TRAVIS_BUILD_DIR/bin/$NWCHEM_TARGET/nwchem $NWCHEM_EXECUTABLE diff --git a/travis/run_qas.sh b/travis/run_qas.sh index 324d33255e..51fc56de56 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -3,7 +3,7 @@ set -e #OpenMPI fixes export OMPI_MCA_plm_rsh_agent=ssh - export OMPI_MCA_btl=self,tcp +# export OMPI_MCA_btl=self,tcp export OMPI_MCA_osc=^ucx # export OMPI_MCA_btl_tcp_if_include=lo # source env. variables